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 2voc_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVKATDQSF SAETSEGVVL ADFWAPWCGP SKMIAPVLEE LDQEMGDKLK DATA SEQUENCE IVKIDVDENQ ETAGKYGVMS IPTLLVLKDG EVVETSVGFK PKEALQELVN DATA SEQUENCE KHLLEHHHHH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 I N 1.922 122.473 120.570 -0.032 0.000 2.618 3 I HA 0.159 4.329 4.170 0.000 0.000 0.284 3 I C 0.322 176.421 176.117 -0.029 0.000 1.146 3 I CA 0.106 61.383 61.300 -0.038 0.000 1.425 3 I CB 1.184 39.155 38.000 -0.049 0.000 1.383 3 I HN 0.361 nan 8.210 nan 0.000 0.562 4 V N 7.090 126.984 119.914 -0.033 0.000 2.481 4 V HA 0.185 4.305 4.120 0.000 0.000 0.286 4 V C 0.282 176.374 176.094 -0.003 0.000 1.042 4 V CA -0.728 61.558 62.300 -0.024 0.000 0.928 4 V CB 1.498 33.294 31.823 -0.044 0.000 0.986 4 V HN 0.605 nan 8.190 nan 0.000 0.462 5 K N 3.758 124.171 120.400 0.022 0.000 2.267 5 K HA 0.651 4.971 4.320 0.000 0.000 0.282 5 K C -0.149 176.483 176.600 0.053 0.000 1.078 5 K CA -0.264 56.060 56.287 0.061 0.000 0.903 5 K CB 0.811 33.356 32.500 0.076 0.000 1.111 5 K HN 0.855 nan 8.250 nan 0.000 0.475 6 A N 2.900 125.763 122.820 0.072 0.000 2.282 6 A HA 0.544 4.864 4.320 0.000 0.000 0.319 6 A C -0.126 177.516 177.584 0.097 0.000 1.121 6 A CA -0.588 51.502 52.037 0.088 0.000 0.836 6 A CB 1.008 20.093 19.000 0.142 0.000 1.146 6 A HN 0.823 nan 8.150 nan 0.000 0.494 7 T N -2.154 112.458 114.554 0.096 0.000 2.927 7 T HA 0.426 4.776 4.350 0.000 0.000 0.286 7 T C 0.108 174.862 174.700 0.090 0.000 1.040 7 T CA -0.393 61.747 62.100 0.067 0.000 1.010 7 T CB 1.139 70.035 68.868 0.047 0.000 1.177 7 T HN 0.394 nan 8.240 nan 0.000 0.546 8 D N -0.109 120.320 120.400 0.049 0.000 2.158 8 D HA -0.140 4.500 4.640 0.000 0.000 0.197 8 D C 1.845 178.203 176.300 0.097 0.000 0.995 8 D CA 1.467 55.501 54.000 0.057 0.000 0.846 8 D CB -0.043 40.774 40.800 0.028 0.000 0.941 8 D HN 0.722 nan 8.370 nan 0.000 0.456 9 Q N -0.012 119.834 119.800 0.077 0.000 2.123 9 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 9 Q C 1.891 177.945 176.000 0.091 0.000 0.966 9 Q CA 1.398 57.245 55.803 0.073 0.000 0.845 9 Q CB 0.155 28.921 28.738 0.048 0.000 0.907 9 Q HN 0.273 nan 8.270 nan 0.000 0.439 10 S N -1.078 114.681 115.700 0.098 0.000 2.524 10 S HA -0.015 4.456 4.470 0.000 0.000 0.216 10 S C 1.503 176.166 174.600 0.105 0.000 0.987 10 S CA -0.350 57.898 58.200 0.081 0.000 0.909 10 S CB -0.290 62.939 63.200 0.049 0.000 0.781 10 S HN 0.437 nan 8.310 nan 0.000 0.521 11 F N 2.899 122.852 119.950 0.006 0.000 2.095 11 F HA -0.085 4.443 4.527 0.001 0.000 0.298 11 F C 2.494 178.307 175.800 0.021 0.000 1.104 11 F CA 1.731 59.723 58.000 -0.013 0.000 1.232 11 F CB -0.626 38.364 39.000 -0.017 0.000 0.987 11 F HN 0.224 nan 8.300 nan 0.000 0.475 12 S N 0.133 115.982 115.700 0.249 0.000 2.353 12 S HA -0.230 4.240 4.470 0.000 0.000 0.222 12 S C 2.289 176.901 174.600 0.019 0.000 1.035 12 S CA 1.249 59.550 58.200 0.167 0.000 1.025 12 S CB -0.909 62.403 63.200 0.185 0.000 0.902 12 S HN 0.531 nan 8.310 nan 0.000 0.440 13 A N 1.606 124.433 122.820 0.011 0.000 1.902 13 A HA -0.118 4.202 4.320 0.000 0.000 0.217 13 A C 2.006 179.545 177.584 -0.076 0.000 1.181 13 A CA 1.313 53.339 52.037 -0.019 0.000 0.623 13 A CB -0.470 18.528 19.000 -0.004 0.000 0.818 13 A HN 0.371 nan 8.150 nan 0.000 0.443 14 E N -0.361 119.760 120.200 -0.131 0.000 2.204 14 E HA -0.108 4.242 4.350 0.000 0.000 0.194 14 E C 1.860 178.309 176.600 -0.251 0.000 0.989 14 E CA 1.661 57.952 56.400 -0.183 0.000 0.824 14 E CB -0.413 29.161 29.700 -0.211 0.000 0.756 14 E HN 0.826 nan 8.360 nan 0.000 0.477 15 T N -2.423 111.930 114.554 -0.335 0.000 3.054 15 T HA 0.065 4.415 4.350 0.000 0.000 0.255 15 T C 1.737 176.348 174.700 -0.148 0.000 1.035 15 T CA 0.500 62.400 62.100 -0.334 0.000 0.941 15 T CB 0.107 68.617 68.868 -0.596 0.000 1.026 15 T HN 0.047 nan 8.240 nan 0.000 0.533 16 S N 0.378 116.024 115.700 -0.090 0.000 2.489 16 S HA 0.146 4.616 4.470 0.000 0.000 0.228 16 S C 0.202 174.790 174.600 -0.021 0.000 0.995 16 S CA -0.168 58.016 58.200 -0.025 0.000 0.934 16 S CB -0.195 63.004 63.200 -0.002 0.000 0.771 16 S HN 0.514 nan 8.310 nan 0.000 0.522 17 E N 0.416 120.594 120.200 -0.036 0.000 2.222 17 E HA 0.672 5.022 4.350 0.000 0.000 0.267 17 E C 0.437 177.022 176.600 -0.025 0.000 0.884 17 E CA 0.183 56.569 56.400 -0.023 0.000 0.764 17 E CB 1.498 31.186 29.700 -0.019 0.000 1.169 17 E HN 0.397 nan 8.360 nan 0.000 0.413 18 G N 0.510 109.303 108.800 -0.012 0.000 2.645 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 18 G C -0.644 174.250 174.900 -0.010 0.000 1.331 18 G CA -0.433 44.664 45.100 -0.006 0.000 0.890 18 G HN 0.528 nan 8.290 nan 0.000 0.572 19 V N 0.159 120.072 119.914 -0.003 0.000 2.432 19 V HA 0.569 4.690 4.120 0.000 0.000 0.275 19 V C 0.586 176.668 176.094 -0.020 0.000 1.043 19 V CA -0.332 61.966 62.300 -0.002 0.000 0.925 19 V CB 1.090 32.930 31.823 0.029 0.000 0.985 19 V HN 0.924 nan 8.190 nan 0.000 0.466 20 V N 5.884 125.778 119.914 -0.034 0.000 2.760 20 V HA 0.482 4.602 4.120 0.000 0.000 0.309 20 V C -0.810 175.261 176.094 -0.039 0.000 1.077 20 V CA -0.677 61.590 62.300 -0.054 0.000 0.910 20 V CB 2.128 33.894 31.823 -0.095 0.000 1.008 20 V HN 0.679 nan 8.190 nan 0.000 0.424 21 L N 4.428 125.630 121.223 -0.035 0.000 2.305 21 L HA 0.921 5.261 4.340 0.000 0.000 0.284 21 L C 0.062 176.921 176.870 -0.018 0.000 1.013 21 L CA -0.144 54.690 54.840 -0.011 0.000 0.819 21 L CB 1.153 43.208 42.059 -0.007 0.000 1.227 21 L HN 0.793 nan 8.230 nan 0.000 0.417 22 A N 3.541 126.377 122.820 0.026 0.000 2.318 22 A HA 0.607 4.927 4.320 0.000 0.000 0.324 22 A C -1.210 176.437 177.584 0.105 0.000 1.170 22 A CA -0.556 51.499 52.037 0.031 0.000 0.810 22 A CB 0.784 19.834 19.000 0.083 0.000 1.198 22 A HN 0.701 nan 8.150 nan 0.000 0.484 23 D N 1.887 122.313 120.400 0.044 0.000 2.414 23 D HA 0.509 5.149 4.640 0.000 0.000 0.232 23 D C -1.360 175.026 176.300 0.144 0.000 1.070 23 D CA -0.179 53.902 54.000 0.135 0.000 0.839 23 D CB 0.251 41.087 40.800 0.060 0.000 1.079 23 D HN 0.249 nan 8.370 nan 0.000 0.521 24 F N 5.310 125.379 119.950 0.199 0.000 2.390 24 F HA 0.421 4.948 4.527 0.001 0.000 0.361 24 F C 0.136 176.100 175.800 0.273 0.000 1.124 24 F CA -0.643 57.464 58.000 0.178 0.000 1.149 24 F CB 0.561 39.595 39.000 0.056 0.000 1.160 24 F HN 0.308 nan 8.300 nan 0.000 0.501 25 W N 2.473 123.867 121.300 0.157 0.000 3.038 25 W HA 0.893 5.553 4.660 -0.000 0.000 0.347 25 W C -2.033 174.554 176.519 0.113 0.000 1.219 25 W CA -1.993 55.427 57.345 0.125 0.000 1.142 25 W CB 1.377 30.892 29.460 0.091 0.000 1.484 25 W HN 0.613 nan 8.180 nan 0.000 0.586 26 A N 1.235 124.026 122.820 -0.048 0.000 2.566 26 A HA 0.604 4.925 4.320 0.000 0.000 0.297 26 A C -2.373 175.151 177.584 -0.099 0.000 1.059 26 A CA -1.160 50.605 52.037 -0.454 0.000 0.691 26 A CB 1.552 20.452 19.000 -0.166 0.000 1.282 26 A HN 0.237 nan 8.150 nan 0.000 0.401 27 P HA -0.190 nan 4.420 nan 0.000 0.217 27 P C 1.413 178.832 177.300 0.198 0.000 1.151 27 P CA 1.574 64.759 63.100 0.142 0.000 0.849 27 P CB 0.032 31.782 31.700 0.082 0.000 0.787 28 W N -0.456 120.829 121.300 -0.026 0.000 2.392 28 W HA -0.132 4.528 4.660 -0.000 0.000 0.279 28 W C 0.140 176.675 176.519 0.026 0.000 1.225 28 W CA 0.571 57.913 57.345 -0.004 0.000 1.233 28 W CB -0.298 29.145 29.460 -0.028 0.000 1.122 28 W HN -0.111 nan 8.180 nan 0.000 0.561 29 C N 2.417 121.757 119.300 0.068 0.000 2.138 29 C HA 0.445 4.905 4.460 0.000 0.000 0.398 29 C C 2.129 177.145 174.990 0.043 0.000 1.029 29 C CA 0.356 59.370 59.018 -0.007 0.000 1.426 29 C CB -1.010 26.785 27.740 0.093 0.000 1.652 29 C HN 0.423 nan 8.230 nan 0.000 0.486 30 G N 5.765 114.535 108.800 -0.049 0.000 2.574 30 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 30 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 30 G C -0.254 174.672 174.900 0.044 0.000 1.173 30 G CA 1.332 46.429 45.100 -0.004 0.000 0.772 30 G HN 0.574 nan 8.290 nan 0.000 0.585 31 P HA -0.261 nan 4.420 nan 0.000 0.219 31 P C 2.367 179.720 177.300 0.088 0.000 1.159 31 P CA 2.770 65.884 63.100 0.022 0.000 0.944 31 P CB -0.669 31.044 31.700 0.022 0.000 0.792 32 S N -1.115 114.682 115.700 0.162 0.000 2.462 32 S HA -0.222 4.248 4.470 0.000 0.000 0.243 32 S C 1.979 176.719 174.600 0.234 0.000 1.003 32 S CA 1.919 60.267 58.200 0.246 0.000 0.970 32 S CB -1.307 62.090 63.200 0.328 0.000 0.762 32 S HN 0.325 nan 8.310 nan 0.000 0.510 33 K N 1.477 121.992 120.400 0.191 0.000 2.283 33 K HA 0.234 4.554 4.320 0.000 0.000 0.202 33 K C 2.066 178.662 176.600 -0.008 0.000 1.048 33 K CA 1.439 57.753 56.287 0.045 0.000 0.948 33 K CB -0.965 31.587 32.500 0.088 0.000 0.742 33 K HN 0.559 nan 8.250 nan 0.000 0.458 34 M N -0.171 119.458 119.600 0.047 0.000 2.374 34 M HA 0.101 4.582 4.480 0.000 0.000 0.264 34 M C 2.083 178.495 176.300 0.187 0.000 1.067 34 M CA 1.003 56.326 55.300 0.038 0.000 1.103 34 M CB -0.701 31.831 32.600 -0.114 0.000 1.402 34 M HN 0.296 nan 8.290 nan 0.000 0.444 35 I N 0.535 121.220 120.570 0.192 0.000 2.493 35 I HA -0.192 3.978 4.170 0.000 0.000 0.254 35 I C 2.584 178.695 176.117 -0.010 0.000 1.160 35 I CA 0.797 62.175 61.300 0.130 0.000 1.445 35 I CB -0.339 37.708 38.000 0.078 0.000 1.086 35 I HN 0.212 nan 8.210 nan 0.000 0.433 36 A N 1.698 124.458 122.820 -0.101 0.000 1.877 36 A HA -0.115 4.205 4.320 0.000 0.000 0.216 36 A C 0.094 177.619 177.584 -0.098 0.000 1.186 36 A CA 1.699 53.625 52.037 -0.184 0.000 0.620 36 A CB -2.037 16.785 19.000 -0.296 0.000 0.822 36 A HN 0.277 nan 8.150 nan 0.000 0.443 37 P HA -0.103 nan 4.420 nan 0.000 0.218 37 P C 1.618 178.915 177.300 -0.004 0.000 1.148 37 P CA 1.492 64.579 63.100 -0.022 0.000 0.822 37 P CB -0.323 31.375 31.700 -0.003 0.000 0.784 38 V N 0.666 120.592 119.914 0.020 0.000 2.287 38 V HA -0.242 3.878 4.120 0.000 0.000 0.248 38 V C 2.795 178.874 176.094 -0.025 0.000 1.053 38 V CA 1.683 63.988 62.300 0.009 0.000 1.027 38 V CB -1.413 30.413 31.823 0.005 0.000 0.646 38 V HN 0.023 nan 8.190 nan 0.000 0.447 39 L N -0.424 120.773 121.223 -0.043 0.000 2.079 39 L HA -0.160 4.180 4.340 0.000 0.000 0.210 39 L C 2.764 179.606 176.870 -0.047 0.000 1.081 39 L CA 1.381 56.189 54.840 -0.054 0.000 0.752 39 L CB -0.744 41.267 42.059 -0.080 0.000 0.896 39 L HN 0.349 nan 8.230 nan 0.000 0.433 40 E N 0.381 120.554 120.200 -0.046 0.000 2.077 40 E HA -0.201 4.149 4.350 0.000 0.000 0.193 40 E C 2.063 178.648 176.600 -0.026 0.000 0.989 40 E CA 1.138 57.516 56.400 -0.037 0.000 0.800 40 E CB -0.074 29.604 29.700 -0.036 0.000 0.746 40 E HN 0.575 nan 8.360 nan 0.000 0.452 41 E N 0.525 120.713 120.200 -0.020 0.000 2.072 41 E HA -0.097 4.253 4.350 0.000 0.000 0.191 41 E C 2.391 178.981 176.600 -0.017 0.000 0.985 41 E CA 0.509 56.901 56.400 -0.015 0.000 0.801 41 E CB -0.105 29.590 29.700 -0.008 0.000 0.750 41 E HN 0.188 nan 8.360 nan 0.000 0.452 42 L N 1.003 122.213 121.223 -0.021 0.000 2.083 42 L HA -0.208 4.132 4.340 0.000 0.000 0.209 42 L C 2.318 179.176 176.870 -0.021 0.000 1.083 42 L CA 1.150 55.978 54.840 -0.021 0.000 0.752 42 L CB -0.294 41.750 42.059 -0.026 0.000 0.899 42 L HN 0.123 nan 8.230 nan 0.000 0.433 43 D N -0.237 120.149 120.400 -0.025 0.000 2.117 43 D HA -0.223 4.417 4.640 0.000 0.000 0.197 43 D C 2.396 178.684 176.300 -0.020 0.000 0.987 43 D CA 1.663 55.648 54.000 -0.024 0.000 0.829 43 D CB 0.195 40.978 40.800 -0.029 0.000 0.961 43 D HN 0.286 nan 8.370 nan 0.000 0.460 44 Q N -0.207 119.581 119.800 -0.019 0.000 2.096 44 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 44 Q C 2.226 178.217 176.000 -0.015 0.000 0.982 44 Q CA 2.542 58.335 55.803 -0.016 0.000 0.850 44 Q CB -1.550 27.179 28.738 -0.015 0.000 0.901 44 Q HN 0.630 nan 8.270 nan 0.000 0.422 45 E N -0.297 119.895 120.200 -0.014 0.000 2.122 45 E HA 0.225 4.575 4.350 0.000 0.000 0.190 45 E C 1.792 178.385 176.600 -0.012 0.000 0.977 45 E CA 1.160 57.553 56.400 -0.013 0.000 0.820 45 E CB -0.005 29.688 29.700 -0.011 0.000 0.770 45 E HN 0.784 nan 8.360 nan 0.000 0.462 46 M N -0.661 118.932 119.600 -0.012 0.000 2.347 46 M HA 0.293 4.774 4.480 0.000 0.000 0.324 46 M C 2.172 178.467 176.300 -0.009 0.000 1.028 46 M CA 0.400 55.695 55.300 -0.008 0.000 0.988 46 M CB 1.492 34.089 32.600 -0.004 0.000 1.528 46 M HN 0.274 nan 8.290 nan 0.000 0.550 47 G N 1.879 110.671 108.800 -0.013 0.000 2.470 47 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 47 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 47 G C 1.011 175.903 174.900 -0.013 0.000 1.121 47 G CA 1.251 46.342 45.100 -0.015 0.000 0.766 47 G HN 0.599 nan 8.290 nan 0.000 0.553 48 D N 0.257 120.650 120.400 -0.012 0.000 2.312 48 D HA -0.023 4.618 4.640 0.000 0.000 0.211 48 D C 1.732 178.030 176.300 -0.004 0.000 0.964 48 D CA 0.798 54.791 54.000 -0.011 0.000 0.877 48 D CB -0.108 40.682 40.800 -0.016 0.000 0.924 48 D HN 0.370 nan 8.370 nan 0.000 0.515 49 K N -1.266 119.135 120.400 0.001 0.000 2.521 49 K HA 0.243 4.563 4.320 0.000 0.000 0.213 49 K C -0.404 176.202 176.600 0.010 0.000 1.223 49 K CA -0.391 55.903 56.287 0.013 0.000 1.013 49 K CB 1.451 33.966 32.500 0.025 0.000 1.017 49 K HN -0.014 nan 8.250 nan 0.000 0.591 50 L N 1.375 122.598 121.223 0.000 0.000 2.409 50 L HA 0.380 4.720 4.340 0.000 0.000 0.272 50 L C -1.439 175.419 176.870 -0.019 0.000 0.980 50 L CA -0.481 54.356 54.840 -0.005 0.000 0.826 50 L CB 1.675 43.732 42.059 -0.002 0.000 1.268 50 L HN -0.191 nan 8.230 nan 0.000 0.407 51 K N 5.646 126.029 120.400 -0.029 0.000 2.211 51 K HA 0.572 4.892 4.320 0.000 0.000 0.275 51 K C -1.182 175.386 176.600 -0.054 0.000 1.024 51 K CA -0.465 55.796 56.287 -0.044 0.000 0.887 51 K CB 0.756 33.222 32.500 -0.056 0.000 1.084 51 K HN 0.705 nan 8.250 nan 0.000 0.463 52 I N 4.534 125.073 120.570 -0.053 0.000 2.359 52 I HA 0.252 4.422 4.170 0.000 0.000 0.294 52 I C -0.713 175.363 176.117 -0.070 0.000 0.987 52 I CA -1.094 60.172 61.300 -0.056 0.000 1.225 52 I CB 1.883 39.855 38.000 -0.047 0.000 1.366 52 I HN 0.257 nan 8.210 nan 0.000 0.466 53 V N 6.587 126.451 119.914 -0.083 0.000 2.531 53 V HA 0.370 4.490 4.120 0.000 0.000 0.301 53 V C -0.235 175.832 176.094 -0.046 0.000 1.034 53 V CA -0.879 61.364 62.300 -0.095 0.000 0.865 53 V CB 1.873 33.571 31.823 -0.209 0.000 0.995 53 V HN 0.640 nan 8.190 nan 0.000 0.424 54 K N 4.529 124.931 120.400 0.004 0.000 2.138 54 K HA 0.738 5.058 4.320 0.000 0.000 0.263 54 K C -0.977 175.720 176.600 0.161 0.000 0.965 54 K CA -0.601 55.739 56.287 0.090 0.000 0.868 54 K CB 2.690 35.238 32.500 0.081 0.000 1.083 54 K HN 0.619 nan 8.250 nan 0.000 0.443 55 I N 1.875 122.542 120.570 0.162 0.000 2.500 55 I HA 0.114 4.284 4.170 0.000 0.000 0.286 55 I C -1.349 174.721 176.117 -0.077 0.000 1.063 55 I CA -0.675 60.641 61.300 0.025 0.000 1.062 55 I CB 1.472 39.359 38.000 -0.188 0.000 1.223 55 I HN 0.583 nan 8.210 nan 0.000 0.435 56 D N 6.742 127.023 120.400 -0.198 0.000 2.344 56 D HA 0.092 4.732 4.640 0.000 0.000 0.253 56 D C 0.804 176.888 176.300 -0.360 0.000 1.255 56 D CA -0.014 53.586 54.000 -0.667 0.000 0.894 56 D CB 1.526 41.997 40.800 -0.548 0.000 1.067 56 D HN 0.358 nan 8.370 nan 0.000 0.492 57 V N 3.578 123.311 119.914 -0.301 0.000 3.217 57 V HA -0.112 4.008 4.120 0.000 0.000 0.264 57 V C 1.656 177.677 176.094 -0.123 0.000 1.135 57 V CA 0.789 63.016 62.300 -0.122 0.000 1.142 57 V CB -0.276 31.552 31.823 0.007 0.000 0.754 57 V HN 0.481 nan 8.190 nan 0.000 0.484 58 D N 0.377 120.667 120.400 -0.184 0.000 2.084 58 D HA -0.125 4.515 4.640 0.000 0.000 0.194 58 D C 2.289 178.509 176.300 -0.134 0.000 0.990 58 D CA 1.166 55.072 54.000 -0.155 0.000 0.826 58 D CB 0.013 40.710 40.800 -0.171 0.000 0.971 58 D HN 0.342 nan 8.370 nan 0.000 0.453 59 E N 0.414 120.528 120.200 -0.144 0.000 2.112 59 E HA 0.024 4.374 4.350 0.000 0.000 0.190 59 E C 0.216 176.773 176.600 -0.073 0.000 0.979 59 E CA 0.494 56.836 56.400 -0.097 0.000 0.814 59 E CB -0.014 29.634 29.700 -0.085 0.000 0.762 59 E HN 0.292 nan 8.360 nan 0.000 0.460 60 N N 1.784 120.435 118.700 -0.080 0.000 2.706 60 N HA 0.136 4.876 4.740 0.000 0.000 0.240 60 N C 0.191 175.673 175.510 -0.046 0.000 1.039 60 N CA 0.004 53.022 53.050 -0.054 0.000 0.888 60 N CB 1.343 39.798 38.487 -0.053 0.000 1.128 60 N HN 0.117 nan 8.380 nan 0.000 0.512 61 Q N 0.268 120.046 119.800 -0.036 0.000 2.319 61 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 61 Q C 0.589 176.581 176.000 -0.013 0.000 0.896 61 Q CA 0.461 56.246 55.803 -0.030 0.000 0.942 61 Q CB 0.749 29.462 28.738 -0.041 0.000 1.083 61 Q HN 0.531 nan 8.270 nan 0.000 0.510 62 E N -0.023 120.174 120.200 -0.005 0.000 2.364 62 E HA 0.002 4.352 4.350 0.000 0.000 0.196 62 E C 1.392 178.008 176.600 0.027 0.000 0.990 62 E CA 0.656 57.060 56.400 0.007 0.000 0.886 62 E CB 0.440 30.146 29.700 0.011 0.000 0.866 62 E HN 0.163 nan 8.360 nan 0.000 0.493 63 T N 1.315 115.883 114.554 0.024 0.000 2.812 63 T HA -0.099 4.252 4.350 0.000 0.000 0.264 63 T C 2.099 176.907 174.700 0.179 0.000 1.042 63 T CA 1.081 63.212 62.100 0.051 0.000 1.140 63 T CB -0.156 68.591 68.868 -0.201 0.000 0.870 63 T HN 0.201 nan 8.240 nan 0.000 0.445 64 A N 1.576 124.484 122.820 0.146 0.000 1.892 64 A HA -0.028 4.293 4.320 0.000 0.000 0.218 64 A C 2.610 180.179 177.584 -0.025 0.000 1.188 64 A CA 2.089 54.142 52.037 0.027 0.000 0.631 64 A CB -1.429 17.576 19.000 0.009 0.000 0.822 64 A HN 0.523 nan 8.150 nan 0.000 0.447 65 G N -0.700 108.100 108.800 -0.000 0.000 2.408 65 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 65 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 65 G C 1.602 176.481 174.900 -0.036 0.000 1.150 65 G CA 0.967 46.052 45.100 -0.024 0.000 0.776 65 G HN 0.605 nan 8.290 nan 0.000 0.542 66 K N -0.783 119.609 120.400 -0.014 0.000 2.283 66 K HA -0.015 4.305 4.320 0.000 0.000 0.202 66 K C 1.045 177.449 176.600 -0.327 0.000 1.048 66 K CA 0.735 56.947 56.287 -0.125 0.000 0.948 66 K CB -0.077 32.365 32.500 -0.098 0.000 0.742 66 K HN 0.500 nan 8.250 nan 0.000 0.458 67 Y N -0.432 119.826 120.300 -0.070 0.000 2.584 67 Y HA 0.214 4.764 4.550 0.000 0.000 0.254 67 Y C 1.072 176.874 175.900 -0.163 0.000 1.177 67 Y CA -0.133 57.910 58.100 -0.094 0.000 1.216 67 Y CB 1.134 39.539 38.460 -0.092 0.000 1.172 67 Y HN 0.132 nan 8.280 nan 0.000 0.529 68 G N 0.787 109.552 108.800 -0.060 0.000 2.225 68 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 68 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 68 G C -0.143 174.686 174.900 -0.119 0.000 1.024 68 G CA 0.283 45.338 45.100 -0.075 0.000 0.784 68 G HN 0.139 nan 8.290 nan 0.000 0.507 69 V N 1.658 121.446 119.914 -0.209 0.000 2.415 69 V HA 0.254 4.374 4.120 0.000 0.000 0.267 69 V C 1.433 177.440 176.094 -0.145 0.000 1.042 69 V CA 0.231 62.360 62.300 -0.285 0.000 1.000 69 V CB 1.194 32.634 31.823 -0.639 0.000 1.015 69 V HN 0.366 nan 8.190 nan 0.000 0.478 70 M N 3.169 122.713 119.600 -0.092 0.000 2.414 70 M HA 0.210 4.690 4.480 0.000 0.000 0.251 70 M C 0.594 176.883 176.300 -0.018 0.000 1.116 70 M CA 0.381 55.654 55.300 -0.044 0.000 1.056 70 M CB 0.079 32.660 32.600 -0.031 0.000 1.388 70 M HN 0.780 nan 8.290 nan 0.000 0.487 71 S N 0.756 116.447 115.700 -0.016 0.000 2.587 71 S HA 0.769 5.239 4.470 0.000 0.000 0.269 71 S C -0.790 173.833 174.600 0.040 0.000 1.154 71 S CA -1.137 57.075 58.200 0.021 0.000 0.824 71 S CB 1.819 65.035 63.200 0.027 0.000 1.118 71 S HN 0.261 nan 8.310 nan 0.000 0.462 72 I N -1.180 119.438 120.570 0.079 0.000 2.689 72 I HA 0.787 4.958 4.170 0.000 0.000 0.299 72 I C -2.833 173.366 176.117 0.137 0.000 1.059 72 I CA -2.539 58.838 61.300 0.128 0.000 1.055 72 I CB 2.054 40.151 38.000 0.163 0.000 1.243 72 I HN 0.470 nan 8.210 nan 0.000 0.425 73 P HA 0.339 nan 4.420 nan 0.000 0.277 73 P C -0.780 176.613 177.300 0.156 0.000 1.240 73 P CA -0.134 63.090 63.100 0.206 0.000 0.798 73 P CB 1.324 33.156 31.700 0.221 0.000 0.979 74 T N 2.084 116.750 114.554 0.186 0.000 2.881 74 T HA 0.485 4.835 4.350 0.000 0.000 0.290 74 T C -0.472 174.367 174.700 0.233 0.000 1.000 74 T CA -0.282 61.891 62.100 0.121 0.000 0.978 74 T CB 0.748 69.602 68.868 -0.023 0.000 0.997 74 T HN 0.104 nan 8.240 nan 0.000 0.443 75 L N 3.288 124.608 121.223 0.163 0.000 2.325 75 L HA 0.691 5.031 4.340 0.000 0.000 0.278 75 L C -0.599 176.364 176.870 0.155 0.000 1.023 75 L CA -0.473 54.476 54.840 0.182 0.000 0.811 75 L CB 1.354 43.469 42.059 0.093 0.000 1.249 75 L HN 0.487 nan 8.230 nan 0.000 0.431 76 L N 2.379 123.715 121.223 0.188 0.000 2.341 76 L HA 0.724 5.064 4.340 0.000 0.000 0.267 76 L C -0.916 176.004 176.870 0.083 0.000 1.009 76 L CA -1.088 53.836 54.840 0.139 0.000 0.819 76 L CB 2.274 44.452 42.059 0.199 0.000 1.323 76 L HN 0.162 nan 8.230 nan 0.000 0.425 77 V N 3.071 123.009 119.914 0.039 0.000 2.435 77 V HA 0.481 4.601 4.120 0.000 0.000 0.290 77 V C -0.376 175.688 176.094 -0.049 0.000 1.030 77 V CA -0.483 61.809 62.300 -0.013 0.000 0.881 77 V CB 1.700 33.513 31.823 -0.016 0.000 0.983 77 V HN 0.398 nan 8.190 nan 0.000 0.445 78 L N 4.482 125.676 121.223 -0.049 0.000 2.365 78 L HA 0.678 5.018 4.340 0.000 0.000 0.273 78 L C -0.395 176.432 176.870 -0.070 0.000 1.000 78 L CA -0.541 54.273 54.840 -0.043 0.000 0.819 78 L CB 1.768 43.828 42.059 0.002 0.000 1.284 78 L HN 0.560 nan 8.230 nan 0.000 0.418 79 K N 1.883 122.238 120.400 -0.075 0.000 2.394 79 K HA 0.441 4.761 4.320 0.000 0.000 0.260 79 K C -0.578 176.014 176.600 -0.014 0.000 0.967 79 K CA -0.161 56.099 56.287 -0.044 0.000 0.855 79 K CB 0.800 33.269 32.500 -0.052 0.000 1.101 79 K HN 0.540 nan 8.250 nan 0.000 0.433 80 D N 3.982 124.378 120.400 -0.006 0.000 2.811 80 D HA -0.205 4.435 4.640 0.000 0.000 0.231 80 D C 0.569 176.876 176.300 0.011 0.000 1.157 80 D CA 1.962 55.963 54.000 0.002 0.000 0.716 80 D CB -1.140 39.665 40.800 0.008 0.000 1.077 80 D HN 1.076 nan 8.370 nan 0.000 0.428 81 G N 0.109 108.917 108.800 0.013 0.000 2.175 81 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 81 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 81 G C 0.038 174.983 174.900 0.075 0.000 0.982 81 G CA 0.473 45.600 45.100 0.045 0.000 0.641 81 G HN 0.609 nan 8.290 nan 0.000 0.527 82 E N 0.616 120.843 120.200 0.045 0.000 2.166 82 E HA 0.531 4.881 4.350 0.000 0.000 0.275 82 E C 0.363 176.988 176.600 0.041 0.000 0.941 82 E CA -0.811 55.618 56.400 0.048 0.000 0.784 82 E CB 1.497 31.210 29.700 0.022 0.000 1.115 82 E HN 0.123 nan 8.360 nan 0.000 0.399 83 V N 5.619 125.582 119.914 0.082 0.000 2.485 83 V HA -0.025 4.095 4.120 0.000 0.000 0.287 83 V C 1.148 177.239 176.094 -0.005 0.000 1.022 83 V CA 0.335 62.673 62.300 0.064 0.000 1.067 83 V CB 0.650 32.549 31.823 0.127 0.000 0.967 83 V HN 0.710 nan 8.190 nan 0.000 0.479 84 V N 0.738 120.598 119.914 -0.089 0.000 3.604 84 V HA 0.511 4.631 4.120 0.000 0.000 0.277 84 V C 0.354 176.396 176.094 -0.086 0.000 1.399 84 V CA 0.263 62.467 62.300 -0.161 0.000 1.034 84 V CB 0.304 31.855 31.823 -0.452 0.000 0.824 84 V HN 0.754 nan 8.190 nan 0.000 0.439 85 E N 0.297 120.472 120.200 -0.041 0.000 2.392 85 E HA 0.570 4.920 4.350 0.000 0.000 0.279 85 E C -1.327 175.297 176.600 0.040 0.000 0.964 85 E CA -0.242 56.180 56.400 0.037 0.000 0.777 85 E CB 2.353 32.101 29.700 0.080 0.000 1.249 85 E HN 0.254 nan 8.360 nan 0.000 0.449 86 T N 0.726 115.306 114.554 0.043 0.000 2.861 86 T HA 0.456 4.806 4.350 0.000 0.000 0.287 86 T C -0.619 174.101 174.700 0.034 0.000 1.003 86 T CA -0.640 61.484 62.100 0.040 0.000 0.977 86 T CB 1.458 70.343 68.868 0.029 0.000 0.996 86 T HN 0.244 nan 8.240 nan 0.000 0.448 87 S N 2.602 118.323 115.700 0.035 0.000 2.746 87 S HA 0.529 4.999 4.470 0.000 0.000 0.273 87 S C -0.680 173.936 174.600 0.027 0.000 1.172 87 S CA -0.540 57.674 58.200 0.023 0.000 1.116 87 S CB 0.291 63.498 63.200 0.013 0.000 1.057 87 S HN 0.489 nan 8.310 nan 0.000 0.483 88 V N 4.835 124.763 119.914 0.023 0.000 2.407 88 V HA 0.872 4.992 4.120 0.000 0.000 0.278 88 V C 1.019 177.138 176.094 0.041 0.000 1.037 88 V CA 0.760 63.079 62.300 0.031 0.000 0.900 88 V CB 0.426 32.261 31.823 0.020 0.000 0.983 88 V HN 1.295 nan 8.190 nan 0.000 0.459 89 G N 4.179 113.018 108.800 0.065 0.000 2.631 89 G HA2 -0.132 3.828 3.960 0.000 0.000 0.504 89 G HA3 -0.132 3.828 3.960 0.000 0.000 0.504 89 G C -0.743 174.223 174.900 0.110 0.000 1.306 89 G CA -0.483 44.675 45.100 0.096 0.000 0.897 89 G HN 0.938 nan 8.290 nan 0.000 0.520 90 F N 1.697 121.667 119.950 0.035 0.000 2.538 90 F HA 0.601 5.128 4.527 0.000 0.000 0.371 90 F C 0.557 176.372 175.800 0.024 0.000 1.087 90 F CA 0.161 58.178 58.000 0.029 0.000 1.250 90 F CB 0.611 39.623 39.000 0.020 0.000 1.110 90 F HN 0.411 nan 8.300 nan 0.000 0.570 91 K N 7.420 127.233 120.400 -0.980 0.000 2.464 91 K HA 0.428 4.748 4.320 0.000 0.000 0.253 91 K C -2.757 173.243 176.600 -1.000 0.000 0.933 91 K CA -1.796 54.046 56.287 -0.742 0.000 0.801 91 K CB 1.921 34.230 32.500 -0.318 0.000 1.271 91 K HN 0.318 nan 8.250 nan 0.000 0.430 92 P HA 0.157 nan 4.420 nan 0.000 0.277 92 P C 0.541 177.747 177.300 -0.157 0.000 1.271 92 P CA -0.425 62.531 63.100 -0.240 0.000 0.795 92 P CB 1.066 32.773 31.700 0.011 0.000 1.101 93 K N 0.378 120.740 120.400 -0.064 0.000 2.044 93 K HA -0.236 4.085 4.320 0.000 0.000 0.210 93 K C 1.633 178.206 176.600 -0.045 0.000 1.049 93 K CA 1.966 58.223 56.287 -0.050 0.000 0.927 93 K CB -0.287 32.203 32.500 -0.016 0.000 0.713 93 K HN 0.211 nan 8.250 nan 0.000 0.443 94 E N 0.444 120.626 120.200 -0.030 0.000 2.085 94 E HA -0.176 4.174 4.350 0.000 0.000 0.194 94 E C 1.870 178.451 176.600 -0.032 0.000 0.994 94 E CA 1.565 57.950 56.400 -0.024 0.000 0.801 94 E CB -0.340 29.353 29.700 -0.012 0.000 0.743 94 E HN 0.483 nan 8.360 nan 0.000 0.453 95 A N 0.505 123.297 122.820 -0.047 0.000 1.877 95 A HA -0.165 4.155 4.320 0.000 0.000 0.216 95 A C 2.211 179.766 177.584 -0.049 0.000 1.186 95 A CA 1.353 53.360 52.037 -0.050 0.000 0.620 95 A CB -0.702 18.255 19.000 -0.072 0.000 0.822 95 A HN 0.214 nan 8.150 nan 0.000 0.443 96 L N -1.237 119.946 121.223 -0.067 0.000 2.109 96 L HA -0.190 4.150 4.340 0.000 0.000 0.207 96 L C 2.836 179.693 176.870 -0.022 0.000 1.086 96 L CA 1.549 56.360 54.840 -0.048 0.000 0.760 96 L CB -0.565 41.454 42.059 -0.067 0.000 0.910 96 L HN 0.547 nan 8.230 nan 0.000 0.437 97 Q N 0.457 120.242 119.800 -0.025 0.000 2.096 97 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 97 Q C 2.158 178.152 176.000 -0.011 0.000 0.982 97 Q CA 1.960 57.755 55.803 -0.014 0.000 0.850 97 Q CB 0.017 28.745 28.738 -0.016 0.000 0.901 97 Q HN 0.437 nan 8.270 nan 0.000 0.422 98 E N -0.111 120.080 120.200 -0.016 0.000 2.058 98 E HA -0.225 4.125 4.350 0.000 0.000 0.194 98 E C 2.012 178.606 176.600 -0.011 0.000 0.997 98 E CA 1.286 57.676 56.400 -0.017 0.000 0.801 98 E CB -0.120 29.569 29.700 -0.018 0.000 0.746 98 E HN 0.407 nan 8.360 nan 0.000 0.450 99 L N 0.149 121.376 121.223 0.008 0.000 2.017 99 L HA -0.199 4.142 4.340 0.000 0.000 0.208 99 L C 2.581 179.509 176.870 0.098 0.000 1.073 99 L CA 0.928 55.796 54.840 0.047 0.000 0.745 99 L CB -0.448 41.642 42.059 0.053 0.000 0.894 99 L HN 0.130 nan 8.230 nan 0.000 0.432 100 V N 0.020 119.980 119.914 0.076 0.000 2.343 100 V HA -0.270 3.850 4.120 0.000 0.000 0.247 100 V C 2.184 178.319 176.094 0.069 0.000 1.051 100 V CA 1.749 64.109 62.300 0.100 0.000 1.036 100 V CB -0.713 31.140 31.823 0.050 0.000 0.654 100 V HN 0.482 nan 8.190 nan 0.000 0.451 101 N N 0.358 119.063 118.700 0.008 0.000 2.289 101 N HA -0.128 4.612 4.740 0.000 0.000 0.184 101 N C 1.673 177.125 175.510 -0.097 0.000 1.016 101 N CA 0.963 53.996 53.050 -0.028 0.000 0.872 101 N CB -0.282 38.185 38.487 -0.033 0.000 0.973 101 N HN 0.529 nan 8.380 nan 0.000 0.433 102 K N -0.087 120.210 120.400 -0.171 0.000 2.519 102 K HA -0.078 4.243 4.320 0.000 0.000 0.196 102 K C 0.200 176.377 176.600 -0.705 0.000 1.041 102 K CA 0.803 56.849 56.287 -0.402 0.000 0.954 102 K CB -0.003 32.194 32.500 -0.505 0.000 0.774 102 K HN 0.446 nan 8.250 nan 0.000 0.480 103 H N -0.798 118.270 119.070 -0.002 0.000 2.767 103 H HA 0.269 4.825 4.556 0.000 0.000 0.260 103 H C -0.118 175.212 175.328 0.003 0.000 1.172 103 H CA -0.110 55.940 56.048 0.002 0.000 1.048 103 H CB 0.528 30.295 29.762 0.007 0.000 1.697 103 H HN -0.017 nan 8.280 nan 0.000 0.606 104 L N 1.050 122.289 121.223 0.027 0.000 2.323 104 L HA 0.370 4.710 4.340 0.000 0.000 0.265 104 L C 0.020 176.880 176.870 -0.016 0.000 1.012 104 L CA -1.081 53.778 54.840 0.031 0.000 0.820 104 L CB 2.693 44.776 42.059 0.041 0.000 1.334 104 L HN -0.087 nan 8.230 nan 0.000 0.427 105 L N 1.461 122.673 121.223 -0.018 0.000 2.490 105 L HA 0.005 4.345 4.340 0.000 0.000 0.274 105 L C 1.177 177.933 176.870 -0.190 0.000 1.201 105 L CA 0.333 55.096 54.840 -0.129 0.000 0.869 105 L CB 0.316 42.232 42.059 -0.238 0.000 1.123 105 L HN 0.709 nan 8.230 nan 0.000 0.484 106 E N 1.406 121.454 120.200 -0.254 0.000 2.170 106 E HA 0.019 4.370 4.350 0.000 0.000 0.191 106 E C 0.018 176.310 176.600 -0.515 0.000 0.981 106 E CA 0.572 56.746 56.400 -0.376 0.000 0.830 106 E CB 0.328 29.725 29.700 -0.505 0.000 0.775 106 E HN 0.512 nan 8.360 nan 0.000 0.470 107 H N -0.776 118.143 119.070 -0.253 0.000 2.731 107 H HA 0.378 4.934 4.556 0.000 0.000 0.368 107 H C -0.820 174.206 175.328 -0.504 0.000 1.168 107 H CA -0.491 55.438 56.048 -0.198 0.000 1.181 107 H CB 1.352 31.073 29.762 -0.069 0.000 1.743 107 H HN 0.038 nan 8.280 nan 0.000 0.547 108 H N 0.075 119.270 119.070 0.209 0.000 3.036 108 H HA 0.112 4.669 4.556 0.000 0.000 0.295 108 H C -0.511 174.932 175.328 0.192 0.000 1.124 108 H CA -0.490 55.654 56.048 0.161 0.000 1.507 108 H CB 0.348 30.170 29.762 0.100 0.000 1.591 108 H HN 0.545 nan 8.280 nan 0.000 0.510 109 H N 2.195 121.363 119.070 0.163 0.000 2.722 109 H HA 0.102 4.658 4.556 0.000 0.000 0.328 109 H C -0.530 174.913 175.328 0.192 0.000 1.067 109 H CA 0.061 56.194 56.048 0.141 0.000 1.447 109 H CB 0.488 30.296 29.762 0.078 0.000 1.469 109 H HN 0.657 nan 8.280 nan 0.000 0.544 110 H N 4.612 123.439 119.070 -0.405 0.000 2.504 110 H HA 0.132 4.688 4.556 -0.000 0.000 0.322 110 H C -0.521 174.486 175.328 -0.534 0.000 1.055 110 H CA -0.743 55.111 56.048 -0.322 0.000 1.231 110 H CB 0.417 30.102 29.762 -0.129 0.000 1.417 110 H HN 0.872 nan 8.280 nan 0.000 0.472 111 H N 0.000 118.646 119.070 -0.706 0.000 2.539 111 H HA 0.000 4.556 4.556 0.000 0.000 0.296 111 H CA 0.000 55.792 56.048 -0.426 0.000 1.023 111 H CB 0.000 29.639 29.762 -0.204 0.000 1.292 111 H HN 0.000 nan 8.280 nan 0.000 0.496