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 1chq_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKDEMAII 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 0.000 174.700 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 P HA 0.488 nan 4.420 nan 0.000 0.275 2 P C 0.059 177.357 177.300 -0.004 0.000 1.227 2 P CA -0.301 62.794 63.100 -0.010 0.000 0.781 2 P CB 0.629 32.321 31.700 -0.014 0.000 0.906 3 Q N 0.914 120.709 119.800 -0.009 0.000 2.282 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.206 3 Q C 0.310 176.305 176.000 -0.009 0.000 0.878 3 Q CA 0.007 55.806 55.803 -0.007 0.000 0.944 3 Q CB 0.244 28.978 28.738 -0.007 0.000 1.100 3 Q HN 0.513 nan 8.270 nan 0.000 0.509 4 N N -1.166 117.526 118.700 -0.013 0.000 2.732 4 N HA 0.081 4.821 4.740 0.000 0.000 0.259 4 N C -0.066 175.433 175.510 -0.019 0.000 1.402 4 N CA -0.562 52.478 53.050 -0.016 0.000 0.829 4 N CB 0.566 39.042 38.487 -0.019 0.000 1.495 4 N HN -0.003 nan 8.380 nan 0.000 0.511 5 I N 0.297 120.853 120.570 -0.024 0.000 2.439 5 I HA -0.167 4.003 4.170 0.000 0.000 0.251 5 I C 1.211 177.305 176.117 -0.037 0.000 1.139 5 I CA 1.273 62.555 61.300 -0.030 0.000 1.438 5 I CB -0.013 37.963 38.000 -0.039 0.000 1.085 5 I HN 0.633 nan 8.210 nan 0.000 0.427 6 T N 0.443 114.973 114.554 -0.039 0.000 2.821 6 T HA -0.137 4.213 4.350 0.000 0.000 0.267 6 T C 1.423 176.096 174.700 -0.045 0.000 1.046 6 T CA 1.388 63.461 62.100 -0.044 0.000 1.139 6 T CB -0.289 68.553 68.868 -0.043 0.000 0.871 6 T HN 0.365 nan 8.240 nan 0.000 0.454 7 D N 1.192 121.568 120.400 -0.040 0.000 2.087 7 D HA -0.045 4.595 4.640 0.000 0.000 0.192 7 D C 2.086 178.350 176.300 -0.059 0.000 0.993 7 D CA 0.729 54.702 54.000 -0.045 0.000 0.828 7 D CB -0.641 40.138 40.800 -0.036 0.000 0.968 7 D HN 0.208 nan 8.370 nan 0.000 0.448 8 L N 0.288 121.486 121.223 -0.042 0.000 2.043 8 L HA -0.210 4.130 4.340 0.000 0.000 0.212 8 L C 2.474 179.323 176.870 -0.036 0.000 1.075 8 L CA 1.386 56.207 54.840 -0.032 0.000 0.752 8 L CB -0.213 41.857 42.059 0.018 0.000 0.891 8 L HN 0.136 nan 8.230 nan 0.000 0.432 9 c N -0.298 118.288 118.600 -0.025 0.000 2.422 9 c HA -0.051 4.519 4.570 0.000 0.000 0.286 9 c C 2.781 176.846 174.090 -0.041 0.000 1.412 9 c CA 0.668 56.987 56.329 -0.016 0.000 1.786 9 c CB -1.296 41.181 42.510 -0.054 0.000 1.835 9 c HN 0.655 nan 8.230 nan 0.000 0.533 10 A N -0.919 121.849 122.820 -0.086 0.000 2.208 10 A HA 0.041 4.361 4.320 0.000 0.000 0.209 10 A C 1.795 179.274 177.584 -0.174 0.000 1.161 10 A CA 0.716 52.695 52.037 -0.096 0.000 0.782 10 A CB -0.404 18.552 19.000 -0.074 0.000 0.816 10 A HN 0.669 nan 8.150 nan 0.000 0.477 11 E N -1.289 118.687 120.200 -0.372 0.000 2.494 11 E HA 0.111 4.461 4.350 0.000 0.000 0.193 11 E C -0.893 175.195 176.600 -0.854 0.000 1.074 11 E CA 0.097 56.135 56.400 -0.603 0.000 0.867 11 E CB 0.031 29.270 29.700 -0.769 0.000 0.924 11 E HN 0.657 nan 8.360 nan 0.000 0.502 12 Y N -1.655 118.702 120.300 0.095 0.000 2.633 12 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 12 Y C -0.351 175.676 175.900 0.211 0.000 1.045 12 Y CA -1.643 56.565 58.100 0.180 0.000 1.098 12 Y CB 0.773 39.376 38.460 0.238 0.000 1.296 12 Y HN -0.119 nan 8.280 nan 0.000 0.494 13 H N 1.967 121.272 119.070 0.392 0.000 2.604 13 H HA 0.322 4.878 4.556 0.000 0.000 0.306 13 H C -0.301 175.225 175.328 0.329 0.000 1.075 13 H CA -0.195 56.013 56.048 0.266 0.000 1.357 13 H CB 0.192 30.072 29.762 0.196 0.000 1.426 13 H HN 0.580 nan 8.280 nan 0.000 0.470 14 N N 2.505 121.052 118.700 -0.255 0.000 2.815 14 N HA -0.169 4.571 4.740 0.000 0.000 0.248 14 N C -0.803 174.792 175.510 0.142 0.000 1.110 14 N CA 1.301 54.291 53.050 -0.100 0.000 0.699 14 N CB -1.460 36.968 38.487 -0.097 0.000 1.040 14 N HN 0.807 nan 8.380 nan 0.000 0.555 15 T N -2.182 112.417 114.554 0.075 0.000 2.936 15 T HA 0.682 5.032 4.350 0.000 0.000 0.282 15 T C 0.029 174.703 174.700 -0.043 0.000 1.003 15 T CA -0.697 61.383 62.100 -0.033 0.000 1.005 15 T CB 3.015 71.844 68.868 -0.065 0.000 1.097 15 T HN 0.246 nan 8.240 nan 0.000 0.532 16 Q N 0.529 120.287 119.800 -0.070 0.000 2.507 16 Q HA 0.313 4.653 4.340 0.000 0.000 0.248 16 Q C -1.902 174.082 176.000 -0.026 0.000 0.941 16 Q CA -0.688 55.078 55.803 -0.062 0.000 1.003 16 Q CB 1.578 30.282 28.738 -0.055 0.000 1.517 16 Q HN 0.680 nan 8.270 nan 0.000 0.443 17 I N 3.604 124.126 120.570 -0.080 0.000 2.474 17 I HA 0.286 4.457 4.170 0.000 0.000 0.287 17 I C -0.396 175.639 176.117 -0.137 0.000 1.048 17 I CA -0.052 61.214 61.300 -0.057 0.000 1.383 17 I CB 0.738 38.689 38.000 -0.082 0.000 1.412 17 I HN 0.691 nan 8.210 nan 0.000 0.531 18 H N 2.573 121.567 119.070 -0.127 0.000 2.600 18 H HA 0.438 4.994 4.556 0.000 0.000 0.357 18 H C -0.520 174.721 175.328 -0.145 0.000 1.106 18 H CA -0.401 55.583 56.048 -0.106 0.000 1.193 18 H CB 1.812 31.524 29.762 -0.085 0.000 1.594 18 H HN 0.383 nan 8.280 nan 0.000 0.526 19 T N 4.486 119.021 114.554 -0.033 0.000 2.770 19 T HA 0.213 4.563 4.350 0.000 0.000 0.283 19 T C 0.655 175.293 174.700 -0.104 0.000 0.988 19 T CA -0.648 61.407 62.100 -0.075 0.000 0.957 19 T CB 0.790 69.620 68.868 -0.064 0.000 0.930 19 T HN 0.297 nan 8.240 nan 0.000 0.443 20 L N 2.476 123.590 121.223 -0.182 0.000 2.445 20 L HA 0.311 4.651 4.340 0.000 0.000 0.207 20 L C 0.995 177.783 176.870 -0.136 0.000 1.053 20 L CA 0.545 55.228 54.840 -0.262 0.000 0.841 20 L CB -1.354 40.289 42.059 -0.692 0.000 1.074 20 L HN 0.745 nan 8.230 nan 0.000 0.479 21 N N 1.454 120.099 118.700 -0.092 0.000 2.707 21 N HA -0.228 4.512 4.740 0.000 0.000 0.253 21 N C -0.583 174.935 175.510 0.013 0.000 0.998 21 N CA 0.794 53.828 53.050 -0.027 0.000 0.751 21 N CB -0.547 37.926 38.487 -0.022 0.000 0.920 21 N HN 0.416 nan 8.380 nan 0.000 0.539 22 D N -0.714 119.717 120.400 0.053 0.000 2.622 22 D HA 0.272 4.912 4.640 0.000 0.000 0.255 22 D C -0.986 175.497 176.300 0.304 0.000 1.246 22 D CA -0.817 53.276 54.000 0.153 0.000 0.795 22 D CB 1.084 41.982 40.800 0.163 0.000 1.369 22 D HN 0.194 nan 8.370 nan 0.000 0.425 23 K N 0.831 121.397 120.400 0.277 0.000 2.102 23 K HA 0.512 4.833 4.320 0.000 0.000 0.244 23 K C 0.086 176.861 176.600 0.292 0.000 1.021 23 K CA -0.678 55.758 56.287 0.247 0.000 0.913 23 K CB 0.828 33.398 32.500 0.118 0.000 1.062 23 K HN 0.364 nan 8.250 nan 0.000 0.485 24 I N 2.411 123.031 120.570 0.083 0.000 2.533 24 I HA -0.044 4.127 4.170 0.000 0.000 0.284 24 I C 0.826 177.020 176.117 0.128 0.000 1.109 24 I CA -0.239 60.958 61.300 -0.171 0.000 1.412 24 I CB 0.316 38.278 38.000 -0.063 0.000 1.396 24 I HN 0.679 nan 8.210 nan 0.000 0.543 25 F N 5.926 125.862 119.950 -0.023 0.000 2.149 25 F HA -0.045 4.482 4.527 0.000 0.000 0.294 25 F C 1.287 177.194 175.800 0.178 0.000 1.095 25 F CA 0.692 58.755 58.000 0.106 0.000 1.276 25 F CB 0.182 39.232 39.000 0.084 0.000 1.023 25 F HN 0.509 nan 8.300 nan 0.000 0.480 26 S N -1.552 114.023 115.700 -0.208 0.000 2.588 26 S HA 0.472 4.942 4.470 0.000 0.000 0.275 26 S C -1.590 172.785 174.600 -0.374 0.000 1.130 26 S CA -0.608 57.353 58.200 -0.398 0.000 0.855 26 S CB 1.869 64.862 63.200 -0.346 0.000 1.116 26 S HN 0.274 nan 8.310 nan 0.000 0.472 27 Y N 0.711 120.580 120.300 -0.718 0.000 2.373 27 Y HA 0.642 5.192 4.550 0.000 0.000 0.336 27 Y C -1.197 174.494 175.900 -0.349 0.000 0.979 27 Y CA -0.239 57.528 58.100 -0.554 0.000 1.080 27 Y CB 2.182 40.153 38.460 -0.816 0.000 1.190 27 Y HN 0.837 nan 8.280 nan 0.000 0.446 28 T N 6.395 120.476 114.554 -0.789 0.000 2.809 28 T HA 0.284 4.634 4.350 0.000 0.000 0.284 28 T C -1.215 173.060 174.700 -0.710 0.000 0.992 28 T CA -0.672 61.070 62.100 -0.597 0.000 0.957 28 T CB 1.125 69.802 68.868 -0.318 0.000 0.942 28 T HN 0.694 nan 8.240 nan 0.000 0.439 29 E N 1.845 121.711 120.200 -0.557 0.000 2.212 29 E HA 0.615 4.965 4.350 0.000 0.000 0.268 29 E C -1.143 175.354 176.600 -0.173 0.000 0.902 29 E CA -0.588 55.604 56.400 -0.347 0.000 0.779 29 E CB 1.298 30.877 29.700 -0.202 0.000 1.172 29 E HN 0.536 nan 8.360 nan 0.000 0.409 30 S N 4.054 119.684 115.700 -0.116 0.000 2.572 30 S HA 0.264 4.734 4.470 0.000 0.000 0.274 30 S C -0.073 174.501 174.600 -0.043 0.000 1.150 30 S CA -0.759 57.397 58.200 -0.074 0.000 0.944 30 S CB 0.754 63.908 63.200 -0.077 0.000 1.071 30 S HN 0.607 nan 8.310 nan 0.000 0.479 31 L N 2.905 124.110 121.223 -0.029 0.000 2.693 31 L HA 0.718 5.058 4.340 0.000 0.000 0.235 31 L C 0.914 177.776 176.870 -0.015 0.000 1.127 31 L CA -0.340 54.491 54.840 -0.017 0.000 0.914 31 L CB -0.106 41.947 42.059 -0.009 0.000 1.193 31 L HN 0.638 nan 8.230 nan 0.000 0.502 32 A N 1.929 124.737 122.820 -0.020 0.000 2.901 32 A HA 0.397 4.717 4.320 0.000 0.000 0.289 32 A C 1.300 178.876 177.584 -0.013 0.000 1.779 32 A CA 0.514 52.541 52.037 -0.017 0.000 1.352 32 A CB -1.770 17.218 19.000 -0.021 0.000 1.008 32 A HN 0.684 nan 8.150 nan 0.000 0.596 33 G N 0.297 109.092 108.800 -0.009 0.000 2.819 33 G HA2 0.277 4.237 3.960 0.000 0.000 0.339 33 G HA3 0.277 4.237 3.960 0.000 0.000 0.339 33 G C 1.121 176.017 174.900 -0.006 0.000 0.136 33 G CA 0.878 45.975 45.100 -0.006 0.000 1.240 33 G HN 2.386 nan 8.290 nan 0.000 0.499 34 K N -1.385 119.014 120.400 -0.002 0.000 3.606 34 K HA -0.211 4.109 4.320 0.000 0.000 0.289 34 K C 1.450 178.050 176.600 0.000 0.000 1.221 34 K CA 2.978 59.266 56.287 0.000 0.000 1.028 34 K CB -2.231 nan 32.500 nan 0.000 1.299 34 K HN 2.583 nan 8.250 nan 0.000 0.454 35 D N 0.924 121.321 120.400 -0.005 0.000 2.892 35 D HA 0.483 5.123 4.640 0.000 0.000 0.291 35 D C 0.042 176.335 176.300 -0.011 0.000 1.341 35 D CA 0.240 54.235 54.000 -0.009 0.000 0.844 35 D CB 0.133 nan 40.800 nan 0.000 1.093 35 D HN 0.679 nan 8.370 nan 0.000 0.480 36 E N 0.975 121.174 120.200 -0.002 0.000 1.833 36 E HA 0.308 4.658 4.350 0.000 0.000 0.258 36 E C 0.564 177.161 176.600 -0.005 0.000 1.257 36 E CA 0.175 56.573 56.400 -0.003 0.000 1.003 36 E CB -0.301 29.404 29.700 0.007 0.000 1.068 36 E HN 0.811 nan 8.360 nan 0.000 0.422 37 M N -0.356 119.230 119.600 -0.024 0.000 2.644 37 M HA 0.865 5.345 4.480 0.000 0.000 0.304 37 M C -0.938 175.317 176.300 -0.075 0.000 1.215 37 M CA -1.335 53.946 55.300 -0.032 0.000 0.871 37 M CB 2.310 34.893 32.600 -0.028 0.000 1.740 37 M HN 0.140 nan 8.290 nan 0.000 0.464 38 A N 2.439 125.219 122.820 -0.067 0.000 2.355 38 A HA 0.909 5.229 4.320 0.000 0.000 0.317 38 A C -1.145 176.372 177.584 -0.112 0.000 1.094 38 A CA -0.750 51.207 52.037 -0.134 0.000 0.764 38 A CB 1.199 20.196 19.000 -0.005 0.000 1.230 38 A HN 0.899 nan 8.150 nan 0.000 0.448 39 I N 3.587 124.032 120.570 -0.208 0.000 2.500 39 I HA 0.360 4.530 4.170 0.000 0.000 0.286 39 I C -0.725 175.320 176.117 -0.121 0.000 1.063 39 I CA -0.391 60.840 61.300 -0.116 0.000 1.062 39 I CB 1.752 39.677 38.000 -0.125 0.000 1.223 39 I HN 0.728 nan 8.210 nan 0.000 0.435 40 I N 3.298 123.872 120.570 0.006 0.000 2.493 40 I HA 0.793 4.963 4.170 0.000 0.000 0.298 40 I C -0.142 175.991 176.117 0.026 0.000 0.998 40 I CA -0.259 61.041 61.300 0.000 0.000 1.137 40 I CB 2.170 40.188 38.000 0.031 0.000 1.310 40 I HN 0.544 nan 8.210 nan 0.000 0.445 41 T N 1.588 116.113 114.554 -0.048 0.000 2.916 41 T HA 0.700 5.050 4.350 0.000 0.000 0.292 41 T C -0.863 173.836 174.700 -0.001 0.000 1.055 41 T CA -0.524 61.616 62.100 0.066 0.000 1.009 41 T CB 1.682 70.626 68.868 0.126 0.000 1.118 41 T HN 0.478 nan 8.240 nan 0.000 0.497 42 F N 0.477 120.591 119.950 0.272 0.000 2.575 42 F HA 0.592 5.119 4.527 0.000 0.000 0.330 42 F C 1.784 177.680 175.800 0.160 0.000 1.056 42 F CA -1.343 56.815 58.000 0.264 0.000 0.964 42 F CB 1.972 41.112 39.000 0.235 0.000 1.258 42 F HN 0.672 nan 8.300 nan 0.000 0.484 43 K N 0.831 121.398 120.400 0.279 0.000 2.152 43 K HA -0.201 4.119 4.320 0.000 0.000 0.206 43 K C 1.372 177.966 176.600 -0.009 0.000 1.048 43 K CA 1.690 57.952 56.287 -0.041 0.000 0.933 43 K CB -0.182 32.286 32.500 -0.055 0.000 0.721 43 K HN 0.695 nan 8.250 nan 0.000 0.447 44 N N -0.369 118.388 118.700 0.095 0.000 2.567 44 N HA -0.046 4.694 4.740 0.000 0.000 0.195 44 N C 1.009 176.558 175.510 0.064 0.000 1.242 44 N CA 1.185 54.272 53.050 0.063 0.000 0.884 44 N CB 0.255 38.785 38.487 0.072 0.000 1.007 44 N HN 0.384 nan 8.380 nan 0.000 0.450 45 G N -0.630 108.213 108.800 0.071 0.000 2.284 45 G HA2 -0.288 3.673 3.960 0.000 0.000 0.247 45 G HA3 -0.288 3.673 3.960 0.000 0.000 0.247 45 G C 0.334 175.269 174.900 0.058 0.000 1.012 45 G CA 0.318 45.449 45.100 0.051 0.000 0.618 45 G HN 0.870 nan 8.290 nan 0.000 0.521 46 A N 0.383 123.264 122.820 0.102 0.000 2.565 46 A HA 0.527 4.847 4.320 0.000 0.000 0.237 46 A C 0.628 178.134 177.584 -0.130 0.000 1.053 46 A CA 1.814 53.847 52.037 -0.006 0.000 0.755 46 A CB 0.138 19.242 19.000 0.173 0.000 0.980 46 A HN 1.072 nan 8.150 nan 0.000 0.506 47 T N 2.166 116.393 114.554 -0.544 0.000 2.886 47 T HA 0.660 5.010 4.350 0.000 0.000 0.292 47 T C -0.887 173.301 174.700 -0.855 0.000 1.012 47 T CA -0.037 61.791 62.100 -0.455 0.000 0.982 47 T CB 0.711 69.448 68.868 -0.218 0.000 1.018 47 T HN 0.405 nan 8.240 nan 0.000 0.451 48 F N 1.246 121.251 119.950 0.092 0.000 2.620 48 F HA 0.691 5.219 4.527 0.000 0.000 0.320 48 F C 0.162 175.996 175.800 0.057 0.000 1.069 48 F CA -1.090 56.964 58.000 0.090 0.000 0.953 48 F CB 1.984 41.056 39.000 0.120 0.000 1.322 48 F HN 0.553 nan 8.300 nan 0.000 0.479 49 Q N -0.374 119.575 119.800 0.249 0.000 2.544 49 Q HA 0.840 5.180 4.340 0.000 0.000 0.291 49 Q C -2.232 173.867 176.000 0.165 0.000 1.068 49 Q CA -1.126 54.764 55.803 0.145 0.000 0.785 49 Q CB 2.546 31.334 28.738 0.085 0.000 1.481 49 Q HN 0.422 nan 8.270 nan 0.000 0.430 50 V N 1.634 121.617 119.914 0.114 0.000 2.384 50 V HA 0.254 4.374 4.120 0.000 0.000 0.287 50 V C -0.294 175.857 176.094 0.095 0.000 1.020 50 V CA -0.686 61.682 62.300 0.114 0.000 0.850 50 V CB 1.280 33.154 31.823 0.085 0.000 0.987 50 V HN 0.768 nan 8.190 nan 0.000 0.436 51 E N 2.437 122.709 120.200 0.121 0.000 2.436 51 E HA 0.156 4.506 4.350 0.000 0.000 0.262 51 E C -0.451 176.203 176.600 0.090 0.000 1.063 51 E CA -0.320 56.147 56.400 0.112 0.000 0.944 51 E CB 0.915 30.705 29.700 0.150 0.000 0.950 51 E HN 0.472 nan 8.360 nan 0.000 0.444 52 V N 4.373 124.344 119.914 0.096 0.000 2.585 52 V HA 0.046 4.167 4.120 0.000 0.000 0.296 52 V C -1.713 174.484 176.094 0.171 0.000 1.035 52 V CA -1.139 61.213 62.300 0.087 0.000 1.084 52 V CB 0.395 32.255 31.823 0.060 0.000 0.953 52 V HN 0.643 nan 8.190 nan 0.000 0.483 53 P HA 0.138 nan 4.420 nan 0.000 0.249 53 P C 0.437 177.926 177.300 0.315 0.000 1.737 53 P CA 0.166 63.352 63.100 0.143 0.000 1.128 53 P CB 0.163 31.859 31.700 -0.007 0.000 1.942 54 G N 1.657 110.696 108.800 0.399 0.000 2.667 54 G HA2 0.055 4.015 3.960 0.000 0.000 0.250 54 G HA3 0.055 4.015 3.960 0.000 0.000 0.250 54 G C 0.620 175.544 174.900 0.040 0.000 1.212 54 G CA -0.435 44.713 45.100 0.079 0.000 0.874 54 G HN 0.293 nan 8.290 nan 0.000 0.561 55 S N 0.036 115.729 115.700 -0.012 0.000 2.871 55 S HA 0.066 4.536 4.470 0.000 0.000 0.254 55 S C 1.096 175.669 174.600 -0.045 0.000 1.088 55 S CA 0.278 58.473 58.200 -0.009 0.000 1.166 55 S CB -0.052 63.145 63.200 -0.006 0.000 0.826 55 S HN 0.674 nan 8.310 nan 0.000 0.471 56 Q N -1.361 118.375 119.800 -0.107 0.000 2.113 56 Q HA 0.275 4.615 4.340 0.000 0.000 0.225 56 Q C -0.271 175.652 176.000 -0.128 0.000 0.786 56 Q CA -0.077 55.648 55.803 -0.130 0.000 0.989 56 Q CB -0.333 28.297 28.738 -0.180 0.000 1.174 56 Q HN 0.489 nan 8.270 nan 0.000 0.470 57 H N 0.378 119.434 119.070 -0.024 0.000 2.646 57 H HA 0.305 4.861 4.556 0.000 0.000 0.325 57 H C -0.160 175.161 175.328 -0.012 0.000 1.075 57 H CA -0.712 55.323 56.048 -0.022 0.000 1.421 57 H CB 0.756 30.508 29.762 -0.016 0.000 1.461 57 H HN 0.070 nan 8.280 nan 0.000 0.525 58 I N 2.000 122.647 120.570 0.128 0.000 3.494 58 I HA -0.197 3.973 4.170 0.000 0.000 0.266 58 I C 1.678 177.830 176.117 0.060 0.000 1.264 58 I CA 0.410 61.751 61.300 0.068 0.000 1.230 58 I CB 0.394 38.425 38.000 0.052 0.000 1.420 58 I HN 0.721 nan 8.210 nan 0.000 0.675 59 D N 1.104 121.527 120.400 0.038 0.000 2.088 59 D HA -0.185 4.455 4.640 0.000 0.000 0.191 59 D C 1.992 178.304 176.300 0.021 0.000 0.992 59 D CA 2.314 56.331 54.000 0.027 0.000 0.831 59 D CB -0.333 40.479 40.800 0.021 0.000 0.973 59 D HN 0.691 nan 8.370 nan 0.000 0.447 60 S N 0.720 116.432 115.700 0.020 0.000 2.419 60 S HA -0.155 4.315 4.470 0.000 0.000 0.233 60 S C 1.913 176.514 174.600 0.003 0.000 1.016 60 S CA 0.673 58.881 58.200 0.013 0.000 0.974 60 S CB -0.175 63.036 63.200 0.019 0.000 0.786 60 S HN 0.122 nan 8.310 nan 0.000 0.492 61 Q N 1.716 121.519 119.800 0.006 0.000 2.050 61 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 61 Q C 2.083 178.019 176.000 -0.107 0.000 0.980 61 Q CA 1.495 57.280 55.803 -0.030 0.000 0.840 61 Q CB -0.304 28.447 28.738 0.022 0.000 0.898 61 Q HN 0.648 nan 8.270 nan 0.000 0.424 62 K N 0.374 120.729 120.400 -0.074 0.000 2.097 62 K HA -0.149 4.172 4.320 0.000 0.000 0.206 62 K C 2.089 178.653 176.600 -0.060 0.000 1.049 62 K CA 1.169 57.402 56.287 -0.090 0.000 0.933 62 K CB -0.093 32.394 32.500 -0.021 0.000 0.717 62 K HN 0.057 nan 8.250 nan 0.000 0.442 63 K N 0.749 121.131 120.400 -0.031 0.000 2.155 63 K HA -0.039 4.281 4.320 0.000 0.000 0.203 63 K C 1.959 178.549 176.600 -0.017 0.000 1.052 63 K CA 1.003 57.280 56.287 -0.017 0.000 0.948 63 K CB 0.045 32.542 32.500 -0.005 0.000 0.728 63 K HN 0.088 nan 8.250 nan 0.000 0.448 64 A N 1.357 124.164 122.820 -0.022 0.000 1.970 64 A HA 0.005 4.325 4.320 0.000 0.000 0.216 64 A C 1.982 179.554 177.584 -0.019 0.000 1.170 64 A CA 0.690 52.719 52.037 -0.012 0.000 0.645 64 A CB -0.316 18.682 19.000 -0.004 0.000 0.816 64 A HN 0.293 nan 8.150 nan 0.000 0.447 65 I N -0.272 120.267 120.570 -0.052 0.000 2.315 65 I HA -0.164 4.006 4.170 0.000 0.000 0.248 65 I C 2.208 178.312 176.117 -0.023 0.000 1.117 65 I CA 1.022 62.288 61.300 -0.056 0.000 1.404 65 I CB -0.379 37.534 38.000 -0.144 0.000 1.071 65 I HN 0.299 nan 8.210 nan 0.000 0.419 66 E N 0.697 120.884 120.200 -0.021 0.000 2.106 66 E HA -0.203 4.147 4.350 0.000 0.000 0.192 66 E C 2.119 178.724 176.600 0.008 0.000 0.984 66 E CA 0.826 57.225 56.400 -0.002 0.000 0.806 66 E CB -0.344 29.354 29.700 -0.003 0.000 0.750 66 E HN 0.433 nan 8.360 nan 0.000 0.458 67 R N 0.335 120.838 120.500 0.004 0.000 2.081 67 R HA -0.133 4.207 4.340 0.000 0.000 0.235 67 R C 2.298 178.608 176.300 0.015 0.000 1.131 67 R CA 1.674 57.779 56.100 0.008 0.000 0.960 67 R CB -0.212 30.091 30.300 0.006 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 M N 1.204 120.815 119.600 0.018 0.000 2.159 68 M HA -0.126 4.354 4.480 0.000 0.000 0.263 68 M C 1.476 177.804 176.300 0.047 0.000 1.063 68 M CA 1.798 57.116 55.300 0.030 0.000 1.110 68 M CB 0.075 32.695 32.600 0.033 0.000 1.374 68 M HN 0.051 nan 8.290 nan 0.000 0.411 69 K N -0.544 119.888 120.400 0.053 0.000 2.103 69 K HA -0.096 4.224 4.320 0.000 0.000 0.204 69 K C 1.546 178.189 176.600 0.071 0.000 1.052 69 K CA 1.277 57.616 56.287 0.088 0.000 0.945 69 K CB -0.281 32.270 32.500 0.086 0.000 0.722 69 K HN 0.328 nan 8.250 nan 0.000 0.443 70 D N 0.564 120.986 120.400 0.036 0.000 2.117 70 D HA -0.106 4.535 4.640 0.000 0.000 0.197 70 D C 1.816 178.112 176.300 -0.006 0.000 0.987 70 D CA 1.269 55.276 54.000 0.011 0.000 0.829 70 D CB -0.312 40.492 40.800 0.007 0.000 0.961 70 D HN 0.084 nan 8.370 nan 0.000 0.460 71 T N 1.014 115.572 114.554 0.007 0.000 2.746 71 T HA -0.059 4.291 4.350 0.000 0.000 0.267 71 T C 2.152 176.853 174.700 0.002 0.000 1.039 71 T CA 0.603 62.706 62.100 0.004 0.000 1.142 71 T CB -0.174 68.702 68.868 0.013 0.000 0.866 71 T HN 0.138 nan 8.240 nan 0.000 0.444 72 L N 0.328 121.566 121.223 0.024 0.000 2.093 72 L HA 0.007 4.347 4.340 0.000 0.000 0.208 72 L C 2.829 179.654 176.870 -0.074 0.000 1.085 72 L CA 1.191 56.055 54.840 0.039 0.000 0.755 72 L CB -0.552 41.587 42.059 0.133 0.000 0.904 72 L HN 0.146 nan 8.230 nan 0.000 0.435 73 R N 0.585 120.970 120.500 -0.192 0.000 2.062 73 R HA -0.190 4.150 4.340 0.000 0.000 0.231 73 R C 2.360 178.527 176.300 -0.221 0.000 1.136 73 R CA 1.610 57.424 56.100 -0.477 0.000 0.948 73 R CB -0.259 29.801 30.300 -0.400 0.000 0.845 73 R HN 0.160 nan 8.270 nan 0.000 0.430 74 I N 1.124 121.622 120.570 -0.119 0.000 2.286 74 I HA -0.172 3.999 4.170 0.000 0.000 0.248 74 I C 2.081 178.159 176.117 -0.065 0.000 1.115 74 I CA 1.593 62.846 61.300 -0.078 0.000 1.392 74 I CB -0.401 37.569 38.000 -0.050 0.000 1.065 74 I HN 0.301 nan 8.210 nan 0.000 0.418 75 A N -0.445 122.351 122.820 -0.040 0.000 1.877 75 A HA -0.294 4.026 4.320 0.000 0.000 0.216 75 A C 2.405 179.965 177.584 -0.039 0.000 1.186 75 A CA 2.027 54.052 52.037 -0.020 0.000 0.620 75 A CB -1.377 17.634 19.000 0.018 0.000 0.822 75 A HN 0.614 nan 8.150 nan 0.000 0.443 76 Y N 0.545 120.765 120.300 -0.134 0.000 2.114 76 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 76 Y C 1.929 177.751 175.900 -0.130 0.000 1.143 76 Y CA 1.951 59.965 58.100 -0.144 0.000 1.135 76 Y CB -0.403 37.927 38.460 -0.216 0.000 0.980 76 Y HN 0.195 nan 8.280 nan 0.000 0.499 77 L N -0.217 120.857 121.223 -0.248 0.000 2.191 77 L HA -0.176 4.164 4.340 0.000 0.000 0.212 77 L C 2.101 178.824 176.870 -0.245 0.000 1.103 77 L CA 1.857 56.534 54.840 -0.272 0.000 0.769 77 L CB -0.773 41.223 42.059 -0.105 0.000 0.908 77 L HN 0.432 nan 8.230 nan 0.000 0.438 78 T N -4.805 109.639 114.554 -0.183 0.000 3.086 78 T HA 0.118 4.468 4.350 0.000 0.000 0.250 78 T C 0.548 175.170 174.700 -0.129 0.000 1.074 78 T CA -0.299 61.723 62.100 -0.130 0.000 0.988 78 T CB 0.046 68.866 68.868 -0.080 0.000 0.988 78 T HN 0.329 nan 8.240 nan 0.000 0.530 79 E N 0.491 120.581 120.200 -0.184 0.000 2.389 79 E HA -0.154 4.196 4.350 0.000 0.000 0.243 79 E C 0.118 176.689 176.600 -0.050 0.000 1.154 79 E CA 0.048 56.369 56.400 -0.132 0.000 0.723 79 E CB -1.932 27.698 29.700 -0.117 0.000 1.261 79 E HN 0.830 nan 8.360 nan 0.000 0.390 80 A N 1.495 124.295 122.820 -0.033 0.000 2.401 80 A HA 0.310 4.630 4.320 0.000 0.000 0.259 80 A C 0.381 177.991 177.584 0.043 0.000 1.103 80 A CA -0.128 51.910 52.037 0.001 0.000 0.789 80 A CB 0.672 19.673 19.000 0.001 0.000 1.035 80 A HN 0.233 nan 8.150 nan 0.000 0.491 81 K N 2.551 122.979 120.400 0.047 0.000 2.339 81 K HA 0.385 4.706 4.320 0.000 0.000 0.286 81 K C -0.927 175.722 176.600 0.082 0.000 1.050 81 K CA -0.283 56.049 56.287 0.075 0.000 0.956 81 K CB 0.460 32.989 32.500 0.048 0.000 0.990 81 K HN 0.397 nan 8.250 nan 0.000 0.475 82 V N 5.154 125.151 119.914 0.139 0.000 2.406 82 V HA 0.026 4.146 4.120 0.000 0.000 0.272 82 V C 1.239 177.344 176.094 0.019 0.000 1.043 82 V CA -0.152 62.218 62.300 0.116 0.000 0.915 82 V CB 1.105 33.097 31.823 0.280 0.000 0.988 82 V HN 0.994 nan 8.190 nan 0.000 0.466 83 E N 4.790 124.984 120.200 -0.011 0.000 2.021 83 E HA 0.058 4.408 4.350 0.000 0.000 0.191 83 E C 0.321 176.873 176.600 -0.079 0.000 0.971 83 E CA 0.765 57.142 56.400 -0.039 0.000 0.825 83 E CB 0.390 30.073 29.700 -0.028 0.000 0.788 83 E HN 0.664 nan 8.360 nan 0.000 0.460 84 K N -0.168 120.183 120.400 -0.082 0.000 2.444 84 K HA 0.551 4.871 4.320 0.000 0.000 0.252 84 K C -1.081 175.435 176.600 -0.140 0.000 0.993 84 K CA -0.674 55.549 56.287 -0.107 0.000 0.847 84 K CB 2.192 34.645 32.500 -0.079 0.000 1.340 84 K HN 0.060 nan 8.250 nan 0.000 0.446 85 L N 0.909 122.021 121.223 -0.184 0.000 2.408 85 L HA 0.438 4.778 4.340 0.000 0.000 0.268 85 L C -1.069 175.692 176.870 -0.182 0.000 0.986 85 L CA -1.042 53.643 54.840 -0.258 0.000 0.820 85 L CB 2.112 43.834 42.059 -0.563 0.000 1.303 85 L HN 0.715 nan 8.230 nan 0.000 0.411 86 c N 5.265 123.752 118.600 -0.188 0.000 2.239 86 c HA 0.693 5.263 4.570 0.000 0.000 0.323 86 c C 0.197 174.116 174.090 -0.287 0.000 1.205 86 c CA -0.484 55.733 56.329 -0.187 0.000 1.584 86 c CB -0.350 42.048 42.510 -0.186 0.000 2.201 86 c HN 0.565 nan 8.230 nan 0.000 0.475 87 V N 4.059 123.845 119.914 -0.213 0.000 2.994 87 V HA 0.718 4.839 4.120 0.000 0.000 0.318 87 V C -0.602 175.380 176.094 -0.187 0.000 1.085 87 V CA -0.896 61.291 62.300 -0.188 0.000 0.998 87 V CB 1.588 33.419 31.823 0.015 0.000 1.063 87 V HN 0.845 nan 8.190 nan 0.000 0.447 88 W N 3.496 124.852 121.300 0.094 0.000 2.332 88 W HA 0.339 4.999 4.660 0.000 0.000 0.306 88 W C 0.592 177.204 176.519 0.155 0.000 1.149 88 W CA -0.350 57.050 57.345 0.093 0.000 1.271 88 W CB 1.184 30.700 29.460 0.093 0.000 1.243 88 W HN 0.978 nan 8.180 nan 0.000 0.459 89 N N 1.662 120.530 118.700 0.281 0.000 2.421 89 N HA -0.149 4.591 4.740 0.000 0.000 0.201 89 N C 0.244 175.980 175.510 0.375 0.000 1.198 89 N CA 0.120 53.357 53.050 0.311 0.000 0.838 89 N CB -0.658 37.883 38.487 0.090 0.000 1.011 89 N HN 0.425 nan 8.380 nan 0.000 0.463 90 N N -0.905 117.981 118.700 0.310 0.000 2.321 90 N HA 0.139 4.880 4.740 0.000 0.000 0.242 90 N C -0.611 174.985 175.510 0.144 0.000 1.141 90 N CA -0.324 52.839 53.050 0.190 0.000 0.864 90 N CB 0.448 39.016 38.487 0.134 0.000 1.100 90 N HN -0.052 nan 8.380 nan 0.000 0.510 91 K N 0.120 120.620 120.400 0.166 0.000 2.533 91 K HA 0.414 4.734 4.320 0.000 0.000 0.272 91 K C -1.565 175.028 176.600 -0.011 0.000 0.985 91 K CA -0.371 55.966 56.287 0.084 0.000 0.876 91 K CB 1.977 34.550 32.500 0.121 0.000 1.452 91 K HN -0.001 nan 8.250 nan 0.000 0.439 92 T N 2.882 117.410 114.554 -0.043 0.000 2.864 92 T HA 0.488 4.838 4.350 0.000 0.000 0.310 92 T C -2.419 172.235 174.700 -0.077 0.000 1.040 92 T CA -1.313 60.722 62.100 -0.109 0.000 0.977 92 T CB 1.113 69.930 68.868 -0.085 0.000 0.976 92 T HN 0.347 nan 8.240 nan 0.000 0.459 93 P HA 0.239 nan 4.420 nan 0.000 0.275 93 P C -0.121 177.131 177.300 -0.080 0.000 1.266 93 P CA -0.722 62.273 63.100 -0.174 0.000 0.793 93 P CB 0.394 32.007 31.700 -0.145 0.000 1.074 94 H N -0.085 118.994 119.070 0.015 0.000 3.107 94 H HA 0.175 4.731 4.556 0.000 0.000 0.301 94 H C 0.398 175.879 175.328 0.255 0.000 0.981 94 H CA -0.014 56.128 56.048 0.157 0.000 1.443 94 H CB -0.228 29.653 29.762 0.198 0.000 1.479 94 H HN 0.397 nan 8.280 nan 0.000 0.564 95 A N 5.639 128.703 122.820 0.408 0.000 2.454 95 A HA 0.206 4.526 4.320 0.000 0.000 0.260 95 A C 0.749 178.561 177.584 0.379 0.000 1.106 95 A CA -0.507 51.767 52.037 0.394 0.000 0.780 95 A CB -0.123 19.140 19.000 0.437 0.000 1.044 95 A HN 0.731 nan 8.150 nan 0.000 0.498 96 I N 2.421 123.145 120.570 0.256 0.000 2.533 96 I HA 0.145 4.315 4.170 0.000 0.000 0.284 96 I C 1.288 177.394 176.117 -0.018 0.000 1.109 96 I CA 0.218 61.561 61.300 0.071 0.000 1.412 96 I CB 1.345 39.381 38.000 0.060 0.000 1.396 96 I HN 0.799 nan 8.210 nan 0.000 0.543 97 A N 5.461 128.074 122.820 -0.345 0.000 2.055 97 A HA 0.686 5.006 4.320 0.000 0.000 0.205 97 A C 0.782 178.211 177.584 -0.257 0.000 1.235 97 A CA 0.622 52.324 52.037 -0.559 0.000 0.822 97 A CB 0.324 18.480 19.000 -1.406 0.000 0.903 97 A HN 0.739 nan 8.150 nan 0.000 0.473 98 A N -0.873 121.820 122.820 -0.212 0.000 2.606 98 A HA 0.711 5.031 4.320 0.000 0.000 0.293 98 A C -1.249 176.274 177.584 -0.102 0.000 1.082 98 A CA -0.291 51.676 52.037 -0.116 0.000 0.685 98 A CB 0.908 19.852 19.000 -0.094 0.000 1.284 98 A HN 0.650 nan 8.150 nan 0.000 0.408 99 I N 0.980 121.513 120.570 -0.063 0.000 2.686 99 I HA 0.690 4.860 4.170 0.000 0.000 0.295 99 I C -0.559 175.537 176.117 -0.036 0.000 1.114 99 I CA -0.357 60.910 61.300 -0.055 0.000 1.038 99 I CB 2.321 40.305 38.000 -0.028 0.000 1.238 99 I HN 0.915 nan 8.210 nan 0.000 0.420 100 S N 7.373 123.052 115.700 -0.036 0.000 2.526 100 S HA 0.750 5.221 4.470 0.000 0.000 0.293 100 S C -0.962 173.631 174.600 -0.012 0.000 1.092 100 S CA -0.851 57.335 58.200 -0.024 0.000 0.980 100 S CB 1.968 65.150 63.200 -0.030 0.000 1.048 100 S HN 0.629 nan 8.310 nan 0.000 0.483 101 M N 2.320 121.918 119.600 -0.003 0.000 2.395 101 M HA 0.771 5.251 4.480 0.000 0.000 0.307 101 M C -0.715 175.586 176.300 0.001 0.000 1.091 101 M CA -0.635 54.668 55.300 0.006 0.000 0.919 101 M CB 2.416 35.023 32.600 0.013 0.000 1.662 101 M HN 0.991 nan 8.290 nan 0.000 0.440 102 A N 2.578 125.400 122.820 0.003 0.000 2.549 102 A HA 0.728 5.048 4.320 0.000 0.000 0.297 102 A C -1.150 176.436 177.584 0.003 0.000 1.061 102 A CA -0.958 51.079 52.037 -0.001 0.000 0.690 102 A CB 1.209 20.206 19.000 -0.006 0.000 1.287 102 A HN 0.919 nan 8.150 nan 0.000 0.402 103 N N 0.000 118.701 118.700 0.001 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667