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 2nph_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.256 120.067 119.800 0.017 0.000 2.594 2 Q HA 0.625 4.964 4.340 -0.001 0.000 0.278 2 Q C -2.489 173.527 176.000 0.027 0.000 0.961 2 Q CA -0.623 55.193 55.803 0.021 0.000 0.844 2 Q CB 2.948 31.703 28.738 0.030 0.000 1.475 2 Q HN 0.088 nan 8.270 nan 0.000 0.389 3 V N 2.021 121.953 119.914 0.030 0.000 2.817 3 V HA 0.673 4.793 4.120 -0.001 0.000 0.303 3 V C -0.734 175.390 176.094 0.049 0.000 1.151 3 V CA 0.215 62.539 62.300 0.040 0.000 0.929 3 V CB 2.194 34.031 31.823 0.024 0.000 1.030 3 V HN 0.962 nan 8.190 nan 0.000 0.427 4 T N 4.240 118.849 114.554 0.091 0.000 2.824 4 T HA 0.587 4.937 4.350 -0.001 0.000 0.277 4 T C 0.451 175.166 174.700 0.025 0.000 0.975 4 T CA -0.575 61.585 62.100 0.100 0.000 0.966 4 T CB 1.338 70.404 68.868 0.329 0.000 1.054 4 T HN 0.608 nan 8.240 nan 0.000 0.533 5 L N -0.438 120.689 121.223 -0.159 0.000 2.965 5 L HA 0.332 4.671 4.340 -0.001 0.000 0.254 5 L C 0.873 177.600 176.870 -0.238 0.000 1.220 5 L CA -0.526 54.196 54.840 -0.196 0.000 1.023 5 L CB -0.266 41.648 42.059 -0.242 0.000 1.355 5 L HN 0.741 nan 8.230 nan 0.000 0.545 6 W N 0.102 121.401 121.300 -0.001 0.000 2.465 6 W HA -0.017 4.642 4.660 -0.002 0.000 0.268 6 W C 1.184 177.701 176.519 -0.003 0.000 1.242 6 W CA 0.254 57.598 57.345 -0.002 0.000 1.248 6 W CB 0.183 29.643 29.460 0.000 0.000 1.118 6 W HN 0.164 nan 8.180 nan 0.000 0.587 7 Q N -0.443 119.448 119.800 0.151 0.000 2.484 7 Q HA 0.329 4.668 4.340 -0.001 0.000 0.285 7 Q C -0.180 175.843 176.000 0.038 0.000 1.097 7 Q CA -1.120 54.737 55.803 0.091 0.000 0.802 7 Q CB 1.252 30.045 28.738 0.092 0.000 1.444 7 Q HN -0.017 nan 8.270 nan 0.000 0.429 8 R N 2.114 122.627 120.500 0.022 0.000 2.538 8 R HA 0.093 4.433 4.340 -0.001 0.000 0.282 8 R C -1.809 174.496 176.300 0.008 0.000 1.009 8 R CA -0.921 55.181 56.100 0.004 0.000 1.063 8 R CB -0.161 30.140 30.300 0.002 0.000 0.945 8 R HN 0.231 nan 8.270 nan 0.000 0.414 9 P HA 0.063 nan 4.420 nan 0.000 0.244 9 P C -0.569 176.729 177.300 -0.002 0.000 1.769 9 P CA 0.244 63.343 63.100 -0.001 0.000 1.102 9 P CB 0.152 31.844 31.700 -0.013 0.000 1.937 10 L N 3.192 124.418 121.223 0.004 0.000 2.312 10 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 10 L C 0.812 177.685 176.870 0.004 0.000 1.070 10 L CA -0.773 54.068 54.840 0.002 0.000 0.805 10 L CB 1.664 43.726 42.059 0.005 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.434 11 V N -0.712 119.203 119.914 0.001 0.000 3.130 11 V HA 0.581 4.701 4.120 -0.001 0.000 0.310 11 V C -0.219 175.878 176.094 0.004 0.000 1.158 11 V CA -0.663 61.640 62.300 0.004 0.000 1.029 11 V CB 1.892 33.715 31.823 0.000 0.000 1.057 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 4.361 118.920 114.554 0.009 0.000 2.806 12 T HA 0.705 5.054 4.350 -0.001 0.000 0.290 12 T C -0.047 174.659 174.700 0.010 0.000 0.966 12 T CA 0.007 62.112 62.100 0.008 0.000 1.060 12 T CB 0.511 69.386 68.868 0.011 0.000 0.927 12 T HN 0.922 nan 8.240 nan 0.000 0.485 13 I N -0.067 120.505 120.570 0.004 0.000 2.740 13 I HA 0.748 4.917 4.170 -0.001 0.000 0.303 13 I C -0.674 175.443 176.117 -0.001 0.000 1.044 13 I CA -1.232 60.071 61.300 0.004 0.000 1.064 13 I CB 2.253 40.252 38.000 -0.002 0.000 1.249 13 I HN 0.360 nan 8.210 nan 0.000 0.433 14 K N 5.669 126.069 120.400 0.001 0.000 2.376 14 K HA 0.716 5.035 4.320 -0.001 0.000 0.257 14 K C -1.823 174.771 176.600 -0.010 0.000 0.939 14 K CA -0.717 55.567 56.287 -0.005 0.000 0.809 14 K CB 2.266 34.766 32.500 0.000 0.000 1.121 14 K HN 0.852 nan 8.250 nan 0.000 0.425 15 I N 2.409 122.967 120.570 -0.021 0.000 2.722 15 I HA 0.301 4.471 4.170 -0.001 0.000 0.292 15 I C 0.203 176.294 176.117 -0.043 0.000 1.267 15 I CA 0.042 61.323 61.300 -0.031 0.000 1.036 15 I CB 1.849 39.824 38.000 -0.042 0.000 1.281 15 I HN 0.883 nan 8.210 nan 0.000 0.423 16 G N 4.649 113.423 108.800 -0.044 0.000 2.283 16 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.280 16 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.280 16 G C 1.069 175.950 174.900 -0.031 0.000 1.029 16 G CA 0.680 45.752 45.100 -0.046 0.000 0.840 16 G HN 2.152 nan 8.290 nan 0.000 0.505 17 G N -2.157 106.631 108.800 -0.021 0.000 2.184 17 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 17 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 17 G C 0.257 175.147 174.900 -0.016 0.000 0.975 17 G CA 1.309 46.400 45.100 -0.014 0.000 0.642 17 G HN 1.213 nan 8.290 nan 0.000 0.536 18 Q N -0.645 119.142 119.800 -0.021 0.000 2.306 18 Q HA 0.746 5.086 4.340 -0.001 0.000 0.265 18 Q C 0.059 176.049 176.000 -0.018 0.000 1.022 18 Q CA -0.811 54.979 55.803 -0.021 0.000 0.853 18 Q CB 1.894 30.615 28.738 -0.029 0.000 1.327 18 Q HN 0.318 nan 8.270 nan 0.000 0.449 19 L N 2.006 123.221 121.223 -0.014 0.000 2.289 19 L HA 0.549 4.889 4.340 -0.001 0.000 0.285 19 L C -0.245 176.617 176.870 -0.013 0.000 1.049 19 L CA -0.371 54.463 54.840 -0.010 0.000 0.804 19 L CB 0.780 42.835 42.059 -0.006 0.000 1.195 19 L HN 0.462 nan 8.230 nan 0.000 0.428 20 K N 2.228 122.620 120.400 -0.012 0.000 2.495 20 K HA 0.516 4.835 4.320 -0.001 0.000 0.268 20 K C -1.232 175.362 176.600 -0.009 0.000 1.008 20 K CA -1.018 55.261 56.287 -0.014 0.000 0.882 20 K CB 2.593 35.081 32.500 -0.021 0.000 1.443 20 K HN 0.404 nan 8.250 nan 0.000 0.447 21 E N 0.565 120.759 120.200 -0.009 0.000 2.191 21 E HA 0.621 4.971 4.350 -0.001 0.000 0.274 21 E C -1.144 175.451 176.600 -0.009 0.000 0.948 21 E CA -0.696 55.700 56.400 -0.006 0.000 0.802 21 E CB 2.114 31.811 29.700 -0.004 0.000 1.137 21 E HN 0.632 nan 8.360 nan 0.000 0.397 22 A N 2.173 124.989 122.820 -0.007 0.000 2.587 22 A HA 0.525 4.845 4.320 -0.001 0.000 0.293 22 A C -1.568 176.011 177.584 -0.008 0.000 1.087 22 A CA -0.712 51.319 52.037 -0.009 0.000 0.692 22 A CB 1.279 20.273 19.000 -0.010 0.000 1.291 22 A HN 0.436 nan 8.150 nan 0.000 0.407 23 L N 1.379 122.596 121.223 -0.010 0.000 2.292 23 L HA 0.553 4.892 4.340 -0.001 0.000 0.284 23 L C -0.697 176.166 176.870 -0.013 0.000 1.065 23 L CA -0.242 54.592 54.840 -0.011 0.000 0.806 23 L CB 0.693 42.745 42.059 -0.012 0.000 1.175 23 L HN 0.594 nan 8.230 nan 0.000 0.431 24 L N 4.901 126.115 121.223 -0.015 0.000 2.369 24 L HA 0.274 4.613 4.340 -0.001 0.000 0.279 24 L C -0.514 176.344 176.870 -0.020 0.000 1.108 24 L CA -0.020 54.809 54.840 -0.018 0.000 0.852 24 L CB 0.484 42.530 42.059 -0.021 0.000 1.169 24 L HN 0.608 nan 8.230 nan 0.000 0.452 25 D N 1.770 122.159 120.400 -0.018 0.000 2.420 25 D HA 0.106 4.745 4.640 -0.001 0.000 0.255 25 D C 1.084 177.372 176.300 -0.019 0.000 1.185 25 D CA -0.422 53.565 54.000 -0.020 0.000 0.904 25 D CB 1.420 42.211 40.800 -0.016 0.000 1.102 25 D HN 0.568 nan 8.370 nan 0.000 0.534 26 T N -0.220 114.319 114.554 -0.024 0.000 3.051 26 T HA 0.028 4.378 4.350 -0.001 0.000 0.269 26 T C 1.682 176.370 174.700 -0.021 0.000 1.127 26 T CA 0.698 62.785 62.100 -0.021 0.000 1.107 26 T CB 0.061 68.913 68.868 -0.026 0.000 0.898 26 T HN 0.307 nan 8.240 nan 0.000 0.517 27 G N 0.589 109.375 108.800 -0.024 0.000 2.985 27 G HA2 0.497 4.456 3.960 -0.001 0.000 0.209 27 G HA3 0.497 4.456 3.960 -0.001 0.000 0.209 27 G C 0.443 175.335 174.900 -0.012 0.000 1.165 27 G CA 0.016 45.103 45.100 -0.021 0.000 0.776 27 G HN 0.805 nan 8.290 nan 0.000 0.541 28 A N 0.408 123.222 122.820 -0.009 0.000 2.276 28 A HA 0.532 4.852 4.320 -0.001 0.000 0.316 28 A C 0.679 178.264 177.584 0.000 0.000 1.229 28 A CA -0.489 51.546 52.037 -0.003 0.000 0.851 28 A CB 0.860 19.858 19.000 -0.003 0.000 1.165 28 A HN 0.051 nan 8.150 nan 0.000 0.513 29 D N 0.911 121.313 120.400 0.004 0.000 2.149 29 D HA -0.035 4.605 4.640 -0.001 0.000 0.201 29 D C -0.102 176.203 176.300 0.010 0.000 0.972 29 D CA 1.460 55.464 54.000 0.007 0.000 0.835 29 D CB 0.261 41.066 40.800 0.009 0.000 0.966 29 D HN 0.607 nan 8.370 nan 0.000 0.476 30 D N -0.446 119.962 120.400 0.012 0.000 2.374 30 D HA 0.257 4.897 4.640 -0.001 0.000 0.239 30 D C -0.323 175.986 176.300 0.014 0.000 0.991 30 D CA -0.312 53.698 54.000 0.017 0.000 0.960 30 D CB 1.577 42.391 40.800 0.023 0.000 1.284 30 D HN -0.280 nan 8.370 nan 0.000 0.512 31 T N 0.474 115.039 114.554 0.017 0.000 2.771 31 T HA 0.415 4.765 4.350 -0.001 0.000 0.291 31 T C -0.467 174.242 174.700 0.014 0.000 0.954 31 T CA -0.420 61.687 62.100 0.012 0.000 1.045 31 T CB 0.919 69.795 68.868 0.012 0.000 0.917 31 T HN 0.105 nan 8.240 nan 0.000 0.484 32 V N 6.458 126.375 119.914 0.006 0.000 2.569 32 V HA 0.614 4.734 4.120 -0.001 0.000 0.301 32 V C -1.286 174.802 176.094 -0.010 0.000 1.044 32 V CA -0.785 61.516 62.300 0.003 0.000 0.874 32 V CB 1.129 32.956 31.823 0.006 0.000 1.002 32 V HN 0.765 nan 8.190 nan 0.000 0.424 33 L N 5.186 126.397 121.223 -0.021 0.000 2.330 33 L HA 0.643 4.983 4.340 -0.001 0.000 0.271 33 L C 0.439 177.285 176.870 -0.040 0.000 1.013 33 L CA -0.832 53.988 54.840 -0.034 0.000 0.816 33 L CB 1.908 43.936 42.059 -0.051 0.000 1.287 33 L HN 0.605 nan 8.230 nan 0.000 0.435 34 E N 0.503 120.680 120.200 -0.038 0.000 2.428 34 E HA -0.019 4.330 4.350 -0.001 0.000 0.257 34 E C -0.469 176.100 176.600 -0.052 0.000 1.197 34 E CA -0.376 56.000 56.400 -0.040 0.000 0.974 34 E CB 0.402 30.082 29.700 -0.034 0.000 0.976 34 E HN 0.370 nan 8.360 nan 0.000 0.463 35 E N 1.352 121.522 120.200 -0.051 0.000 2.529 35 E HA -0.006 4.344 4.350 -0.001 0.000 0.259 35 E C -0.553 176.009 176.600 -0.063 0.000 0.966 35 E CA 0.747 57.111 56.400 -0.060 0.000 0.937 35 E CB 0.124 29.794 29.700 -0.050 0.000 0.923 35 E HN 0.428 nan 8.360 nan 0.000 0.468 36 M N 1.112 120.663 119.600 -0.082 0.000 2.773 36 M HA 0.394 4.873 4.480 -0.001 0.000 0.270 36 M C -0.975 175.265 176.300 -0.100 0.000 1.238 36 M CA -0.960 54.290 55.300 -0.084 0.000 0.832 36 M CB 1.705 34.247 32.600 -0.096 0.000 1.672 36 M HN 0.193 nan 8.290 nan 0.000 0.480 37 S N 1.271 116.922 115.700 -0.081 0.000 2.439 37 S HA 0.673 5.143 4.470 -0.001 0.000 0.282 37 S C -1.303 173.229 174.600 -0.113 0.000 1.170 37 S CA -0.509 57.650 58.200 -0.069 0.000 1.054 37 S CB 0.114 63.294 63.200 -0.034 0.000 0.956 37 S HN 0.532 nan 8.310 nan 0.000 0.490 38 L N 8.399 129.525 121.223 -0.162 0.000 2.404 38 L HA 0.600 4.939 4.340 -0.001 0.000 0.272 38 L C -2.047 174.782 176.870 -0.068 0.000 0.980 38 L CA -1.616 53.074 54.840 -0.249 0.000 0.836 38 L CB 1.886 43.526 42.059 -0.699 0.000 1.238 38 L HN 0.521 nan 8.230 nan 0.000 0.408 39 P HA 0.466 nan 4.420 nan 0.000 0.272 39 P C 0.041 177.475 177.300 0.224 0.000 1.254 39 P CA 0.343 63.508 63.100 0.108 0.000 0.795 39 P CB 0.639 32.377 31.700 0.064 0.000 1.022 40 G N -0.823 108.104 108.800 0.213 0.000 2.710 40 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.668 40 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.668 40 G C -0.795 174.258 174.900 0.255 0.000 1.320 40 G CA -0.320 44.916 45.100 0.226 0.000 0.860 40 G HN 0.856 nan 8.290 nan 0.000 0.538 41 R N -0.502 120.076 120.500 0.130 0.000 2.607 41 R HA 0.773 5.112 4.340 -0.001 0.000 0.261 41 R C 0.249 176.505 176.300 -0.072 0.000 1.051 41 R CA -0.485 55.610 56.100 -0.008 0.000 1.110 41 R CB 0.792 31.029 30.300 -0.106 0.000 1.158 41 R HN 0.984 nan 8.270 nan 0.000 0.543 42 W N 0.450 121.558 121.300 -0.320 0.000 3.038 42 W HA 0.513 5.172 4.660 -0.000 0.000 0.347 42 W C -1.706 174.659 176.519 -0.257 0.000 1.219 42 W CA -1.014 56.039 57.345 -0.486 0.000 1.142 42 W CB 0.742 29.632 29.460 -0.949 0.000 1.484 42 W HN 0.353 nan 8.180 nan 0.000 0.586 43 K N 1.041 121.540 120.400 0.165 0.000 2.427 43 K HA 0.436 4.756 4.320 -0.001 0.000 0.252 43 K C -2.661 174.138 176.600 0.332 0.000 0.931 43 K CA -1.738 54.605 56.287 0.093 0.000 0.793 43 K CB 2.734 35.239 32.500 0.008 0.000 1.211 43 K HN -0.131 nan 8.250 nan 0.000 0.426 44 P HA 0.038 nan 4.420 nan 0.000 0.269 44 P C -1.094 176.297 177.300 0.152 0.000 1.217 44 P CA -0.038 63.247 63.100 0.308 0.000 0.783 44 P CB 0.536 32.376 31.700 0.234 0.000 0.898 45 K N 0.972 121.440 120.400 0.114 0.000 2.685 45 K HA 0.516 4.835 4.320 -0.001 0.000 0.290 45 K C -1.765 174.872 176.600 0.062 0.000 1.018 45 K CA -0.598 55.732 56.287 0.071 0.000 0.860 45 K CB 1.141 33.680 32.500 0.065 0.000 1.498 45 K HN 0.344 nan 8.250 nan 0.000 0.390 46 M N 4.100 123.726 119.600 0.044 0.000 2.393 46 M HA 0.498 4.977 4.480 -0.001 0.000 0.299 46 M C -0.687 175.643 176.300 0.049 0.000 1.103 46 M CA -0.944 54.391 55.300 0.058 0.000 0.910 46 M CB 1.830 34.439 32.600 0.016 0.000 1.659 46 M HN 0.582 nan 8.290 nan 0.000 0.445 47 I N -0.970 119.651 120.570 0.084 0.000 2.785 47 I HA 1.057 5.226 4.170 -0.001 0.000 0.302 47 I C -0.256 175.925 176.117 0.107 0.000 1.069 47 I CA -0.731 60.611 61.300 0.069 0.000 1.045 47 I CB 2.258 40.291 38.000 0.054 0.000 1.236 47 I HN 0.671 nan 8.210 nan 0.000 0.429 48 G N 1.225 110.074 108.800 0.081 0.000 2.644 48 G HA2 0.869 4.829 3.960 -0.001 0.000 0.307 48 G HA3 0.869 4.829 3.960 -0.001 0.000 0.307 48 G C -0.751 174.188 174.900 0.066 0.000 1.250 48 G CA -0.595 44.567 45.100 0.104 0.000 0.996 48 G HN 1.171 nan 8.290 nan 0.000 0.489 49 G N -1.499 107.339 108.800 0.063 0.000 2.494 49 G HA2 0.419 4.378 3.960 -0.001 0.000 0.308 49 G HA3 0.419 4.378 3.960 -0.001 0.000 0.308 49 G C -1.167 173.751 174.900 0.030 0.000 1.263 49 G CA -0.912 44.209 45.100 0.034 0.000 0.840 49 G HN 0.657 nan 8.290 nan 0.000 0.479 50 I N 1.645 122.223 120.570 0.013 0.000 2.496 50 I HA 0.372 4.542 4.170 -0.001 0.000 0.285 50 I C 1.483 177.603 176.117 0.003 0.000 1.080 50 I CA 1.768 63.073 61.300 0.008 0.000 1.404 50 I CB 0.949 38.948 38.000 -0.002 0.000 1.403 50 I HN 1.335 nan 8.210 nan 0.000 0.539 51 G N 3.825 112.627 108.800 0.004 0.000 2.238 51 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.217 51 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.217 51 G C 0.412 175.303 174.900 -0.016 0.000 0.996 51 G CA -0.142 44.952 45.100 -0.011 0.000 0.632 51 G HN 1.381 nan 8.290 nan 0.000 0.503 52 G N -0.857 107.954 108.800 0.017 0.000 2.240 52 G HA2 0.578 4.538 3.960 -0.001 0.000 0.199 52 G HA3 0.578 4.538 3.960 -0.001 0.000 0.199 52 G C -0.464 174.513 174.900 0.128 0.000 1.342 52 G CA 0.126 45.253 45.100 0.046 0.000 1.145 52 G HN 1.836 nan 8.290 nan 0.000 0.477 53 F N -0.078 119.870 119.950 -0.003 0.000 2.629 53 F HA 0.904 5.430 4.527 -0.000 0.000 0.316 53 F C -0.297 175.501 175.800 -0.003 0.000 1.081 53 F CA -1.333 56.666 58.000 -0.003 0.000 0.954 53 F CB 1.528 40.528 39.000 -0.000 0.000 1.337 53 F HN 0.882 nan 8.300 nan 0.000 0.474 54 I N -0.524 120.164 120.570 0.197 0.000 2.828 54 I HA 0.605 4.774 4.170 -0.001 0.000 0.302 54 I C -1.214 175.012 176.117 0.182 0.000 1.101 54 I CA -1.142 60.207 61.300 0.082 0.000 1.031 54 I CB 2.166 40.173 38.000 0.012 0.000 1.231 54 I HN 0.572 nan 8.210 nan 0.000 0.427 55 K N 3.746 124.221 120.400 0.125 0.000 2.172 55 K HA 0.671 4.991 4.320 -0.001 0.000 0.276 55 K C -0.908 175.715 176.600 0.038 0.000 1.013 55 K CA -0.325 56.028 56.287 0.110 0.000 0.913 55 K CB 1.731 34.293 32.500 0.104 0.000 1.055 55 K HN 0.722 nan 8.250 nan 0.000 0.461 56 V N 0.795 120.724 119.914 0.025 0.000 3.160 56 V HA 0.649 4.768 4.120 -0.001 0.000 0.310 56 V C -0.639 175.414 176.094 -0.070 0.000 1.181 56 V CA -1.251 61.034 62.300 -0.025 0.000 1.047 56 V CB 1.861 33.688 31.823 0.006 0.000 1.068 56 V HN 0.697 nan 8.190 nan 0.000 0.441 57 R N 1.412 121.815 120.500 -0.162 0.000 2.312 57 R HA 0.496 4.835 4.340 -0.001 0.000 0.311 57 R C -0.648 175.633 176.300 -0.032 0.000 1.004 57 R CA -0.446 55.467 56.100 -0.312 0.000 0.902 57 R CB 1.708 31.536 30.300 -0.785 0.000 1.073 57 R HN 0.875 nan 8.270 nan 0.000 0.457 58 Q N 3.230 123.052 119.800 0.037 0.000 2.340 58 Q HA 0.218 4.558 4.340 -0.001 0.000 0.259 58 Q C -1.505 174.510 176.000 0.025 0.000 0.964 58 Q CA -0.484 55.372 55.803 0.087 0.000 0.900 58 Q CB 0.775 29.567 28.738 0.089 0.000 1.228 58 Q HN 0.502 nan 8.270 nan 0.000 0.449 59 Y N 2.459 122.818 120.300 0.098 0.000 2.335 59 Y HA 0.322 4.871 4.550 -0.001 0.000 0.338 59 Y C -0.170 175.772 175.900 0.071 0.000 0.977 59 Y CA -0.809 57.354 58.100 0.105 0.000 1.114 59 Y CB 1.450 39.956 38.460 0.076 0.000 1.182 59 Y HN 0.575 nan 8.280 nan 0.000 0.463 60 D N 2.028 122.538 120.400 0.183 0.000 2.385 60 D HA 0.202 4.842 4.640 -0.001 0.000 0.254 60 D C -0.335 176.032 176.300 0.112 0.000 1.053 60 D CA -0.470 53.603 54.000 0.121 0.000 0.992 60 D CB 1.133 41.979 40.800 0.075 0.000 1.145 60 D HN 0.588 nan 8.370 nan 0.000 0.523 61 Q N -0.373 119.475 119.800 0.079 0.000 2.434 61 Q HA -0.171 4.168 4.340 -0.001 0.000 0.299 61 Q C -0.441 175.601 176.000 0.070 0.000 1.286 61 Q CA 0.409 56.251 55.803 0.064 0.000 0.872 61 Q CB -1.057 27.715 28.738 0.057 0.000 1.193 61 Q HN 0.347 nan 8.270 nan 0.000 0.466 62 I N 1.203 121.816 120.570 0.072 0.000 2.353 62 I HA 0.237 4.406 4.170 -0.001 0.000 0.293 62 I C 0.358 176.494 176.117 0.032 0.000 0.992 62 I CA -0.896 60.436 61.300 0.054 0.000 1.268 62 I CB 1.078 39.107 38.000 0.048 0.000 1.387 62 I HN 0.204 nan 8.210 nan 0.000 0.478 63 L N 8.398 129.634 121.223 0.022 0.000 2.331 63 L HA 0.510 4.850 4.340 -0.001 0.000 0.278 63 L C -0.506 176.369 176.870 0.009 0.000 1.106 63 L CA 0.325 55.175 54.840 0.017 0.000 0.824 63 L CB 0.732 42.800 42.059 0.015 0.000 1.142 63 L HN 0.543 nan 8.230 nan 0.000 0.443 64 I N 3.642 124.220 120.570 0.013 0.000 2.722 64 I HA 0.405 4.575 4.170 -0.001 0.000 0.295 64 I C -1.157 174.972 176.117 0.021 0.000 1.161 64 I CA -0.428 60.878 61.300 0.010 0.000 1.032 64 I CB 1.877 39.881 38.000 0.006 0.000 1.244 64 I HN 0.658 nan 8.210 nan 0.000 0.421 65 E N 7.481 127.694 120.200 0.021 0.000 2.145 65 E HA 0.484 4.834 4.350 -0.001 0.000 0.270 65 E C -1.189 175.436 176.600 0.041 0.000 0.906 65 E CA -0.590 55.831 56.400 0.036 0.000 0.761 65 E CB 2.325 32.042 29.700 0.028 0.000 1.116 65 E HN 0.443 nan 8.360 nan 0.000 0.408 66 I N 2.394 123.003 120.570 0.065 0.000 2.354 66 I HA 0.105 4.275 4.170 -0.001 0.000 0.286 66 I C 0.301 176.468 176.117 0.083 0.000 1.007 66 I CA -0.682 60.648 61.300 0.049 0.000 1.167 66 I CB 1.349 39.361 38.000 0.021 0.000 1.320 66 I HN 0.743 nan 8.210 nan 0.000 0.458 67 C N 5.975 125.314 119.300 0.065 0.000 3.989 67 C HA -0.206 4.253 4.460 -0.001 0.000 0.297 67 C C 1.623 176.717 174.990 0.172 0.000 1.435 67 C CA 0.883 59.952 59.018 0.084 0.000 2.040 67 C CB -2.283 25.488 27.740 0.052 0.000 1.308 67 C HN 1.304 nan 8.230 nan 0.000 0.704 68 G N -0.479 108.399 108.800 0.130 0.000 2.241 68 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 68 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 68 G C -0.281 174.645 174.900 0.044 0.000 0.998 68 G CA 0.592 45.744 45.100 0.086 0.000 0.621 68 G HN 0.995 nan 8.290 nan 0.000 0.519 69 H N 1.325 120.398 119.070 0.004 0.000 2.517 69 H HA 0.616 5.172 4.556 -0.001 0.000 0.317 69 H C 0.481 175.811 175.328 0.004 0.000 1.080 69 H CA -0.179 55.872 56.048 0.005 0.000 1.301 69 H CB 1.010 30.775 29.762 0.006 0.000 1.425 69 H HN 0.259 nan 8.280 nan 0.000 0.471 70 K N 1.763 122.215 120.400 0.087 0.000 2.185 70 K HA 0.711 5.031 4.320 -0.001 0.000 0.271 70 K C -0.517 176.119 176.600 0.060 0.000 1.013 70 K CA -0.556 55.764 56.287 0.055 0.000 0.943 70 K CB 1.163 33.678 32.500 0.025 0.000 0.998 70 K HN 0.703 nan 8.250 nan 0.000 0.468 71 A N 2.811 125.657 122.820 0.044 0.000 2.594 71 A HA 0.608 4.928 4.320 -0.001 0.000 0.295 71 A C -1.352 176.250 177.584 0.030 0.000 1.071 71 A CA -0.736 51.324 52.037 0.038 0.000 0.685 71 A CB 1.075 20.097 19.000 0.037 0.000 1.285 71 A HN 0.640 nan 8.150 nan 0.000 0.405 72 I N 1.288 121.876 120.570 0.030 0.000 2.466 72 I HA 0.684 4.853 4.170 -0.001 0.000 0.289 72 I C 0.516 176.653 176.117 0.033 0.000 1.026 72 I CA -0.110 61.209 61.300 0.030 0.000 1.078 72 I CB 2.198 40.215 38.000 0.029 0.000 1.249 72 I HN 1.021 nan 8.210 nan 0.000 0.429 73 G N 3.396 112.219 108.800 0.038 0.000 2.489 73 G HA2 0.325 4.285 3.960 -0.001 0.000 0.305 73 G HA3 0.325 4.285 3.960 -0.001 0.000 0.305 73 G C -1.292 173.641 174.900 0.055 0.000 1.311 73 G CA -0.427 44.698 45.100 0.041 0.000 0.813 73 G HN 0.323 nan 8.290 nan 0.000 0.480 74 T N 0.050 114.638 114.554 0.056 0.000 2.897 74 T HA 0.537 4.887 4.350 -0.001 0.000 0.294 74 T C -0.334 174.411 174.700 0.074 0.000 1.004 74 T CA 0.021 62.167 62.100 0.077 0.000 1.106 74 T CB 1.382 70.290 68.868 0.068 0.000 0.949 74 T HN 0.514 nan 8.240 nan 0.000 0.520 75 V N 4.490 124.467 119.914 0.106 0.000 2.638 75 V HA 0.456 4.575 4.120 -0.001 0.000 0.306 75 V C -0.381 175.791 176.094 0.130 0.000 1.052 75 V CA -0.869 61.480 62.300 0.081 0.000 0.885 75 V CB 1.787 33.631 31.823 0.035 0.000 0.999 75 V HN 0.694 nan 8.190 nan 0.000 0.424 76 L N 4.772 126.045 121.223 0.084 0.000 2.334 76 L HA 0.773 5.113 4.340 -0.001 0.000 0.275 76 L C -0.780 176.121 176.870 0.051 0.000 1.036 76 L CA -0.896 53.997 54.840 0.089 0.000 0.807 76 L CB 1.892 43.983 42.059 0.054 0.000 1.231 76 L HN 0.318 nan 8.230 nan 0.000 0.438 77 V N 1.253 121.197 119.914 0.049 0.000 2.577 77 V HA 0.921 5.040 4.120 -0.001 0.000 0.303 77 V C 0.200 176.266 176.094 -0.046 0.000 1.042 77 V CA -0.240 62.050 62.300 -0.015 0.000 0.872 77 V CB 1.388 33.189 31.823 -0.036 0.000 0.998 77 V HN 1.030 nan 8.190 nan 0.000 0.423 78 G N 4.727 113.498 108.800 -0.047 0.000 2.427 78 G HA2 0.449 4.408 3.960 -0.001 0.000 0.306 78 G HA3 0.449 4.408 3.960 -0.001 0.000 0.306 78 G C -2.985 171.891 174.900 -0.040 0.000 1.280 78 G CA -0.405 44.665 45.100 -0.051 0.000 0.837 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.146 nan 4.420 nan 0.000 0.249 79 P C 0.294 177.575 177.300 -0.032 0.000 1.686 79 P CA 0.487 63.566 63.100 -0.036 0.000 0.873 79 P CB -0.393 31.283 31.700 -0.040 0.000 1.828 80 T N 1.653 116.191 114.554 -0.026 0.000 2.897 80 T HA 0.244 4.593 4.350 -0.001 0.000 0.294 80 T C -0.945 173.741 174.700 -0.024 0.000 1.004 80 T CA -1.903 60.184 62.100 -0.022 0.000 1.106 80 T CB 0.726 69.584 68.868 -0.016 0.000 0.949 80 T HN 0.044 nan 8.240 nan 0.000 0.520 81 P HA 0.054 nan 4.420 nan 0.000 0.220 81 P C 0.349 177.637 177.300 -0.019 0.000 1.148 81 P CA 0.583 63.670 63.100 -0.021 0.000 0.803 81 P CB 0.247 31.935 31.700 -0.020 0.000 0.782 82 V N -0.368 119.535 119.914 -0.018 0.000 3.147 82 V HA 0.346 4.465 4.120 -0.001 0.000 0.306 82 V C -1.334 174.750 176.094 -0.016 0.000 1.209 82 V CA -1.140 61.150 62.300 -0.016 0.000 1.023 82 V CB 2.264 34.079 31.823 -0.014 0.000 1.059 82 V HN -0.163 nan 8.190 nan 0.000 0.435 83 N N 4.002 122.692 118.700 -0.017 0.000 2.475 83 N HA 0.419 5.159 4.740 -0.001 0.000 0.267 83 N C -0.762 174.740 175.510 -0.014 0.000 1.169 83 N CA 0.390 53.429 53.050 -0.018 0.000 0.947 83 N CB 0.871 39.347 38.487 -0.019 0.000 1.061 83 N HN 0.557 nan 8.380 nan 0.000 0.466 84 I N 3.062 123.625 120.570 -0.012 0.000 2.436 84 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 84 I C -0.317 175.796 176.117 -0.007 0.000 1.010 84 I CA -0.717 60.577 61.300 -0.009 0.000 1.098 84 I CB 1.738 39.734 38.000 -0.007 0.000 1.266 84 I HN 0.166 nan 8.210 nan 0.000 0.434 85 I N 5.323 125.888 120.570 -0.008 0.000 2.312 85 I HA 0.410 4.580 4.170 -0.001 0.000 0.290 85 I C 0.766 176.879 176.117 -0.006 0.000 1.008 85 I CA -0.057 61.240 61.300 -0.006 0.000 1.226 85 I CB 0.769 38.764 38.000 -0.009 0.000 1.371 85 I HN 0.608 nan 8.210 nan 0.000 0.468 86 G N 5.507 114.306 108.800 -0.001 0.000 2.531 86 G HA2 0.420 4.379 3.960 -0.001 0.000 0.313 86 G HA3 0.420 4.379 3.960 -0.001 0.000 0.313 86 G C 0.826 175.726 174.900 -0.000 0.000 1.238 86 G CA -0.551 44.548 45.100 -0.001 0.000 0.994 86 G HN 0.582 nan 8.290 nan 0.000 0.493 87 R N 0.134 120.634 120.500 0.000 0.000 2.159 87 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 87 R C 2.384 178.687 176.300 0.005 0.000 1.131 87 R CA 1.418 57.519 56.100 0.001 0.000 0.982 87 R CB -0.155 30.146 30.300 0.002 0.000 0.868 87 R HN 0.719 nan 8.270 nan 0.000 0.453 88 N N 1.267 119.972 118.700 0.009 0.000 2.205 88 N HA -0.200 4.539 4.740 -0.001 0.000 0.186 88 N C 1.486 177.004 175.510 0.013 0.000 1.015 88 N CA 1.468 54.526 53.050 0.013 0.000 0.862 88 N CB -0.162 38.335 38.487 0.018 0.000 0.986 88 N HN 0.312 nan 8.380 nan 0.000 0.429 89 L N -0.177 121.052 121.223 0.010 0.000 2.470 89 L HA 0.220 4.560 4.340 -0.001 0.000 0.219 89 L C 2.446 179.317 176.870 0.002 0.000 1.071 89 L CA -0.047 54.799 54.840 0.010 0.000 0.850 89 L CB -0.103 41.962 42.059 0.010 0.000 1.040 89 L HN -0.017 nan 8.230 nan 0.000 0.475 90 L N 0.265 121.485 121.223 -0.005 0.000 2.079 90 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 90 L C 2.777 179.639 176.870 -0.013 0.000 1.081 90 L CA 1.970 56.801 54.840 -0.015 0.000 0.752 90 L CB -0.968 41.082 42.059 -0.015 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.618 110.934 114.554 -0.002 0.000 2.915 91 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 91 T C 1.724 176.428 174.700 0.006 0.000 1.071 91 T CA 0.859 62.960 62.100 0.002 0.000 1.132 91 T CB -0.236 68.636 68.868 0.007 0.000 0.878 91 T HN 0.393 nan 8.240 nan 0.000 0.479 92 Q N 0.950 120.757 119.800 0.010 0.000 2.224 92 Q HA 0.126 4.466 4.340 -0.001 0.000 0.203 92 Q C 2.093 178.111 176.000 0.030 0.000 0.970 92 Q CA 1.070 56.887 55.803 0.022 0.000 0.865 92 Q CB -0.376 28.378 28.738 0.027 0.000 0.922 92 Q HN 0.840 nan 8.270 nan 0.000 0.445 93 I N -3.804 116.767 120.570 0.001 0.000 3.884 93 I HA 0.406 4.575 4.170 -0.001 0.000 0.330 93 I C 0.628 176.706 176.117 -0.065 0.000 1.451 93 I CA 0.095 61.374 61.300 -0.034 0.000 1.165 93 I CB -0.224 37.699 38.000 -0.127 0.000 1.097 93 I HN 0.077 nan 8.210 nan 0.000 0.404 94 G N 2.470 111.260 108.800 -0.016 0.000 2.305 94 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.287 94 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.287 94 G C 0.024 174.905 174.900 -0.031 0.000 1.036 94 G CA 0.583 45.676 45.100 -0.012 0.000 0.887 94 G HN 0.556 nan 8.290 nan 0.000 0.505 95 M N 2.108 121.683 119.600 -0.041 0.000 2.227 95 M HA 0.512 4.992 4.480 -0.001 0.000 0.349 95 M C 0.908 177.199 176.300 -0.016 0.000 1.443 95 M CA 0.601 55.877 55.300 -0.041 0.000 1.110 95 M CB 0.559 33.133 32.600 -0.043 0.000 1.773 95 M HN 0.590 nan 8.290 nan 0.000 0.463 96 T N 2.989 117.539 114.554 -0.008 0.000 2.908 96 T HA 0.710 5.059 4.350 -0.001 0.000 0.290 96 T C -1.173 173.538 174.700 0.019 0.000 1.034 96 T CA -1.059 61.046 62.100 0.008 0.000 1.010 96 T CB 1.419 70.293 68.868 0.010 0.000 1.068 96 T HN 0.578 nan 8.240 nan 0.000 0.481 97 L N 2.402 123.649 121.223 0.041 0.000 2.298 97 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 97 L C -0.815 176.129 176.870 0.123 0.000 1.013 97 L CA -0.471 54.410 54.840 0.068 0.000 0.824 97 L CB 0.573 42.668 42.059 0.059 0.000 1.221 97 L HN 0.849 nan 8.230 nan 0.000 0.418 98 N N 5.111 123.886 118.700 0.124 0.000 2.272 98 N HA 0.788 5.527 4.740 -0.001 0.000 0.305 98 N C -1.343 174.294 175.510 0.211 0.000 1.103 98 N CA -0.593 52.521 53.050 0.107 0.000 0.791 98 N CB 2.100 40.603 38.487 0.026 0.000 1.356 98 N HN 0.486 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574