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 1gnm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PDNIIGRNLL TQIGCTLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.893 120.708 119.800 0.025 0.000 2.348 2 Q HA 0.599 4.932 4.340 -0.012 0.000 0.265 2 Q C -0.929 175.092 176.000 0.035 0.000 0.998 2 Q CA -0.622 55.197 55.803 0.028 0.000 0.831 2 Q CB 0.899 29.657 28.738 0.034 0.000 1.251 2 Q HN 0.361 nan 8.270 nan 0.000 0.456 3 I N 3.801 124.389 120.570 0.030 0.000 2.362 3 I HA 0.266 4.429 4.170 -0.012 0.000 0.289 3 I C 0.203 176.345 176.117 0.042 0.000 0.994 3 I CA -0.624 60.697 61.300 0.034 0.000 1.158 3 I CB 1.788 39.798 38.000 0.017 0.000 1.315 3 I HN 0.574 nan 8.210 nan 0.000 0.451 4 T N 3.964 118.564 114.554 0.076 0.000 2.909 4 T HA 0.461 4.804 4.350 -0.012 0.000 0.286 4 T C 0.759 175.486 174.700 0.045 0.000 1.002 4 T CA -0.804 61.352 62.100 0.094 0.000 1.074 4 T CB 1.741 70.751 68.868 0.237 0.000 0.984 4 T HN 0.426 nan 8.240 nan 0.000 0.495 5 L N 0.524 121.680 121.223 -0.111 0.000 2.612 5 L HA 0.201 4.533 4.340 -0.012 0.000 0.230 5 L C 1.380 178.072 176.870 -0.297 0.000 1.140 5 L CA -0.210 54.512 54.840 -0.197 0.000 0.896 5 L CB -0.479 41.435 42.059 -0.242 0.000 1.065 5 L HN 0.785 nan 8.230 nan 0.000 0.447 6 W N 0.289 121.586 121.300 -0.005 0.000 2.341 6 W HA -0.135 4.518 4.660 -0.012 0.000 0.283 6 W C 1.361 177.877 176.519 -0.006 0.000 1.215 6 W CA 0.463 57.804 57.345 -0.006 0.000 1.211 6 W CB -0.079 29.379 29.460 -0.004 0.000 1.131 6 W HN 0.175 nan 8.180 nan 0.000 0.552 7 Q N 0.128 120.028 119.800 0.167 0.000 2.399 7 Q HA 0.299 4.632 4.340 -0.012 0.000 0.276 7 Q C 0.091 176.116 176.000 0.042 0.000 1.098 7 Q CA -1.047 54.816 55.803 0.100 0.000 0.827 7 Q CB 1.399 30.197 28.738 0.101 0.000 1.386 7 Q HN -0.030 nan 8.270 nan 0.000 0.443 8 R N 2.238 122.752 120.500 0.023 0.000 2.537 8 R HA 0.058 4.391 4.340 -0.012 0.000 0.281 8 R C -1.950 174.356 176.300 0.009 0.000 0.988 8 R CA -0.868 55.235 56.100 0.005 0.000 1.077 8 R CB -0.489 29.812 30.300 0.003 0.000 0.932 8 R HN 0.282 nan 8.270 nan 0.000 0.409 9 P HA 0.081 nan 4.420 nan 0.000 0.256 9 P C -0.595 176.705 177.300 -0.000 0.000 1.688 9 P CA 0.287 63.387 63.100 0.001 0.000 1.162 9 P CB 0.215 31.910 31.700 -0.009 0.000 1.870 10 L N 3.349 124.575 121.223 0.006 0.000 2.307 10 L HA 0.574 4.907 4.340 -0.012 0.000 0.284 10 L C 0.239 177.113 176.870 0.006 0.000 1.023 10 L CA -0.856 53.986 54.840 0.004 0.000 0.810 10 L CB 2.210 44.273 42.059 0.007 0.000 1.231 10 L HN 0.068 nan 8.230 nan 0.000 0.423 11 V N 1.817 121.733 119.914 0.003 0.000 3.007 11 V HA 0.413 4.526 4.120 -0.012 0.000 0.311 11 V C -0.265 175.833 176.094 0.007 0.000 1.120 11 V CA -0.360 61.943 62.300 0.006 0.000 0.980 11 V CB 2.901 34.724 31.823 -0.001 0.000 1.033 11 V HN 0.717 nan 8.190 nan 0.000 0.429 12 T N 5.991 120.552 114.554 0.013 0.000 2.749 12 T HA 0.559 4.902 4.350 -0.012 0.000 0.295 12 T C -0.273 174.437 174.700 0.016 0.000 0.936 12 T CA 0.167 62.274 62.100 0.013 0.000 1.060 12 T CB -0.136 68.742 68.868 0.017 0.000 0.904 12 T HN 0.569 nan 8.240 nan 0.000 0.500 13 I N 0.703 121.279 120.570 0.009 0.000 2.740 13 I HA 0.754 4.916 4.170 -0.012 0.000 0.303 13 I C -0.591 175.529 176.117 0.005 0.000 1.044 13 I CA -1.277 60.029 61.300 0.010 0.000 1.064 13 I CB 2.220 40.221 38.000 0.003 0.000 1.249 13 I HN 0.324 nan 8.210 nan 0.000 0.433 14 K N 5.223 125.627 120.400 0.006 0.000 2.413 14 K HA 0.723 5.036 4.320 -0.012 0.000 0.257 14 K C -1.773 174.825 176.600 -0.004 0.000 0.946 14 K CA -0.674 55.614 56.287 0.001 0.000 0.823 14 K CB 2.114 34.617 32.500 0.004 0.000 1.109 14 K HN 0.829 nan 8.250 nan 0.000 0.427 15 I N 2.711 123.273 120.570 -0.014 0.000 2.610 15 I HA 0.364 4.527 4.170 -0.012 0.000 0.289 15 I C 0.146 176.245 176.117 -0.031 0.000 1.163 15 I CA 0.083 61.369 61.300 -0.024 0.000 1.044 15 I CB 1.743 39.722 38.000 -0.036 0.000 1.251 15 I HN 0.841 nan 8.210 nan 0.000 0.424 16 G N 4.862 113.646 108.800 -0.028 0.000 2.356 16 G HA2 -0.015 3.938 3.960 -0.012 0.000 0.296 16 G HA3 -0.015 3.938 3.960 -0.012 0.000 0.296 16 G C 1.054 175.945 174.900 -0.016 0.000 1.022 16 G CA 0.665 45.749 45.100 -0.025 0.000 0.961 16 G HN 2.170 nan 8.290 nan 0.000 0.510 17 G N -1.927 106.868 108.800 -0.009 0.000 2.253 17 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.251 17 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.251 17 G C 0.309 175.205 174.900 -0.008 0.000 0.998 17 G CA 1.054 46.151 45.100 -0.006 0.000 0.621 17 G HN 1.185 nan 8.290 nan 0.000 0.524 18 Q N -0.328 119.465 119.800 -0.013 0.000 2.274 18 Q HA 0.712 5.045 4.340 -0.012 0.000 0.260 18 Q C -0.811 175.182 176.000 -0.012 0.000 0.974 18 Q CA -0.986 54.809 55.803 -0.014 0.000 0.876 18 Q CB 2.001 30.726 28.738 -0.022 0.000 1.297 18 Q HN 0.136 nan 8.270 nan 0.000 0.446 19 L N 2.646 123.863 121.223 -0.009 0.000 2.275 19 L HA 0.443 4.775 4.340 -0.012 0.000 0.288 19 L C -0.428 176.437 176.870 -0.009 0.000 1.046 19 L CA 0.051 54.887 54.840 -0.006 0.000 0.805 19 L CB 0.941 42.999 42.059 -0.003 0.000 1.193 19 L HN 0.455 nan 8.230 nan 0.000 0.426 20 K N 1.431 121.826 120.400 -0.009 0.000 2.433 20 K HA 0.608 4.921 4.320 -0.012 0.000 0.252 20 K C -1.094 175.503 176.600 -0.006 0.000 1.015 20 K CA -0.749 55.532 56.287 -0.011 0.000 0.860 20 K CB 1.659 34.148 32.500 -0.017 0.000 1.359 20 K HN 0.446 nan 8.250 nan 0.000 0.452 21 E N 0.112 120.308 120.200 -0.007 0.000 2.199 21 E HA 0.761 5.104 4.350 -0.012 0.000 0.269 21 E C -1.532 175.064 176.600 -0.006 0.000 0.899 21 E CA -0.866 55.532 56.400 -0.004 0.000 0.772 21 E CB 1.747 31.446 29.700 -0.002 0.000 1.155 21 E HN 0.574 nan 8.360 nan 0.000 0.408 22 A N 3.702 126.519 122.820 -0.005 0.000 2.515 22 A HA 0.551 4.864 4.320 -0.012 0.000 0.296 22 A C -1.407 176.173 177.584 -0.007 0.000 1.094 22 A CA -0.680 51.352 52.037 -0.008 0.000 0.718 22 A CB 1.077 20.071 19.000 -0.010 0.000 1.307 22 A HN 0.626 nan 8.150 nan 0.000 0.408 23 L N 1.490 122.708 121.223 -0.009 0.000 2.326 23 L HA 0.292 4.624 4.340 -0.012 0.000 0.278 23 L C -0.892 175.971 176.870 -0.011 0.000 1.092 23 L CA -0.940 53.895 54.840 -0.009 0.000 0.810 23 L CB 1.136 43.189 42.059 -0.010 0.000 1.153 23 L HN 0.557 nan 8.230 nan 0.000 0.439 24 L N 3.927 125.142 121.223 -0.013 0.000 2.385 24 L HA 0.181 4.514 4.340 -0.012 0.000 0.281 24 L C -0.047 176.813 176.870 -0.015 0.000 1.106 24 L CA 0.323 55.154 54.840 -0.016 0.000 0.856 24 L CB 0.046 42.093 42.059 -0.019 0.000 1.186 24 L HN 0.400 nan 8.230 nan 0.000 0.453 25 D N 1.365 121.757 120.400 -0.013 0.000 2.464 25 D HA 0.134 4.767 4.640 -0.012 0.000 0.243 25 D C 1.260 177.554 176.300 -0.010 0.000 1.104 25 D CA -0.152 53.840 54.000 -0.012 0.000 0.883 25 D CB 1.066 41.860 40.800 -0.010 0.000 1.050 25 D HN 0.626 nan 8.370 nan 0.000 0.524 26 T N -0.278 114.270 114.554 -0.010 0.000 2.977 26 T HA -0.028 4.315 4.350 -0.012 0.000 0.271 26 T C 1.662 176.360 174.700 -0.003 0.000 1.105 26 T CA 0.758 62.855 62.100 -0.005 0.000 1.116 26 T CB 0.025 68.891 68.868 -0.003 0.000 0.878 26 T HN 0.300 nan 8.240 nan 0.000 0.509 27 G N 0.453 109.250 108.800 -0.006 0.000 3.042 27 G HA2 0.514 4.467 3.960 -0.012 0.000 0.212 27 G HA3 0.514 4.467 3.960 -0.012 0.000 0.212 27 G C 0.404 175.303 174.900 -0.001 0.000 1.166 27 G CA 0.004 45.102 45.100 -0.004 0.000 0.767 27 G HN 0.805 nan 8.290 nan 0.000 0.546 28 A N 0.503 123.322 122.820 -0.001 0.000 2.258 28 A HA 0.521 4.834 4.320 -0.012 0.000 0.316 28 A C 0.697 178.283 177.584 0.004 0.000 1.279 28 A CA -0.494 51.544 52.037 0.002 0.000 0.876 28 A CB 0.807 19.807 19.000 0.000 0.000 1.170 28 A HN 0.046 nan 8.150 nan 0.000 0.520 29 D N 1.047 121.451 120.400 0.007 0.000 2.144 29 D HA -0.072 4.561 4.640 -0.012 0.000 0.199 29 D C 0.037 176.343 176.300 0.010 0.000 0.984 29 D CA 1.512 55.517 54.000 0.009 0.000 0.834 29 D CB 0.275 41.082 40.800 0.010 0.000 0.955 29 D HN 0.598 nan 8.370 nan 0.000 0.465 30 D N -0.331 120.076 120.400 0.012 0.000 2.326 30 D HA 0.264 4.896 4.640 -0.012 0.000 0.248 30 D C -0.305 176.002 176.300 0.012 0.000 1.001 30 D CA -0.183 53.826 54.000 0.015 0.000 0.961 30 D CB 1.698 42.509 40.800 0.019 0.000 1.183 30 D HN -0.241 nan 8.370 nan 0.000 0.502 31 T N 0.506 115.068 114.554 0.014 0.000 2.758 31 T HA 0.367 4.710 4.350 -0.012 0.000 0.285 31 T C -0.509 174.195 174.700 0.007 0.000 0.981 31 T CA -0.495 61.609 62.100 0.008 0.000 0.965 31 T CB 1.114 69.987 68.868 0.008 0.000 0.927 31 T HN 0.059 nan 8.240 nan 0.000 0.448 32 V N 6.620 126.533 119.914 -0.001 0.000 2.409 32 V HA 0.552 4.665 4.120 -0.012 0.000 0.290 32 V C -1.372 174.712 176.094 -0.017 0.000 1.017 32 V CA -0.783 61.513 62.300 -0.006 0.000 0.841 32 V CB 0.935 32.757 31.823 -0.002 0.000 1.003 32 V HN 0.639 nan 8.190 nan 0.000 0.426 33 L N 5.368 126.574 121.223 -0.029 0.000 2.346 33 L HA 0.561 4.894 4.340 -0.012 0.000 0.274 33 L C 0.465 177.308 176.870 -0.045 0.000 1.007 33 L CA -0.528 54.288 54.840 -0.039 0.000 0.818 33 L CB 1.975 44.002 42.059 -0.054 0.000 1.284 33 L HN 0.938 nan 8.230 nan 0.000 0.424 34 E N 1.517 121.693 120.200 -0.041 0.000 2.641 34 E HA -0.138 4.205 4.350 -0.012 0.000 0.272 34 E C -0.215 176.353 176.600 -0.054 0.000 0.990 34 E CA -0.042 56.334 56.400 -0.041 0.000 0.971 34 E CB 0.545 30.224 29.700 -0.034 0.000 0.967 34 E HN 0.321 nan 8.360 nan 0.000 0.464 35 E N 2.815 122.983 120.200 -0.053 0.000 2.491 35 E HA -0.019 4.323 4.350 -0.012 0.000 0.250 35 E C -0.245 176.319 176.600 -0.059 0.000 1.061 35 E CA 0.625 56.988 56.400 -0.062 0.000 0.942 35 E CB -0.069 29.600 29.700 -0.051 0.000 0.957 35 E HN 0.547 nan 8.360 nan 0.000 0.480 36 M N 0.386 119.939 119.600 -0.078 0.000 2.716 36 M HA 0.455 4.928 4.480 -0.012 0.000 0.278 36 M C -0.363 175.892 176.300 -0.075 0.000 1.281 36 M CA -0.956 54.302 55.300 -0.070 0.000 0.814 36 M CB 1.446 33.999 32.600 -0.078 0.000 1.719 36 M HN -0.143 nan 8.290 nan 0.000 0.457 37 S N 1.678 117.347 115.700 -0.052 0.000 2.443 37 S HA 0.562 5.025 4.470 -0.012 0.000 0.284 37 S C -0.865 173.698 174.600 -0.061 0.000 1.206 37 S CA -0.430 57.751 58.200 -0.033 0.000 1.074 37 S CB -0.317 62.877 63.200 -0.009 0.000 0.963 37 S HN 0.418 nan 8.310 nan 0.000 0.501 38 L N 6.290 127.476 121.223 -0.062 0.000 2.408 38 L HA 0.586 4.919 4.340 -0.012 0.000 0.268 38 L C -2.158 174.778 176.870 0.110 0.000 0.986 38 L CA -1.868 52.913 54.840 -0.099 0.000 0.820 38 L CB 1.598 43.362 42.059 -0.491 0.000 1.303 38 L HN 0.360 nan 8.230 nan 0.000 0.411 39 P HA 0.609 nan 4.420 nan 0.000 0.275 39 P C -0.175 177.297 177.300 0.287 0.000 1.228 39 P CA 0.082 63.285 63.100 0.172 0.000 0.786 39 P CB 1.371 33.131 31.700 0.099 0.000 0.927 40 G N 1.805 110.747 108.800 0.237 0.000 2.384 40 G HA2 0.044 3.997 3.960 -0.012 0.000 0.668 40 G HA3 0.044 3.997 3.960 -0.012 0.000 0.668 40 G C -1.421 173.536 174.900 0.095 0.000 1.280 40 G CA -1.049 44.157 45.100 0.178 0.000 0.992 40 G HN 0.700 nan 8.290 nan 0.000 0.512 41 R N -0.079 120.385 120.500 -0.061 0.000 2.604 41 R HA 0.842 5.175 4.340 -0.012 0.000 0.287 41 R C 0.263 176.353 176.300 -0.350 0.000 0.970 41 R CA -0.401 55.525 56.100 -0.291 0.000 0.946 41 R CB 1.238 31.373 30.300 -0.275 0.000 1.127 41 R HN 0.841 nan 8.270 nan 0.000 0.473 42 W N -0.290 120.770 121.300 -0.400 0.000 3.038 42 W HA 0.636 5.292 4.660 -0.005 0.000 0.347 42 W C -1.374 175.004 176.519 -0.235 0.000 1.219 42 W CA -1.119 55.937 57.345 -0.481 0.000 1.142 42 W CB 0.826 29.824 29.460 -0.769 0.000 1.484 42 W HN 0.319 nan 8.180 nan 0.000 0.586 43 K N 0.803 121.395 120.400 0.319 0.000 2.318 43 K HA 0.467 4.780 4.320 -0.012 0.000 0.249 43 K C -2.733 174.150 176.600 0.472 0.000 0.942 43 K CA -1.859 54.599 56.287 0.285 0.000 0.808 43 K CB 2.128 34.685 32.500 0.094 0.000 1.189 43 K HN -0.137 nan 8.250 nan 0.000 0.428 44 P HA 0.006 nan 4.420 nan 0.000 0.265 44 P C -1.088 176.290 177.300 0.131 0.000 1.193 44 P CA 0.051 63.304 63.100 0.255 0.000 0.765 44 P CB 0.544 32.377 31.700 0.221 0.000 0.823 45 K N 2.873 123.319 120.400 0.077 0.000 2.512 45 K HA 0.646 4.959 4.320 -0.012 0.000 0.263 45 K C -1.307 175.316 176.600 0.038 0.000 0.966 45 K CA -0.781 55.537 56.287 0.052 0.000 0.851 45 K CB 1.554 34.084 32.500 0.050 0.000 1.395 45 K HN 0.371 nan 8.250 nan 0.000 0.440 46 M N 4.316 123.934 119.600 0.029 0.000 2.393 46 M HA 0.481 4.953 4.480 -0.012 0.000 0.299 46 M C -0.614 175.707 176.300 0.035 0.000 1.103 46 M CA -0.863 54.461 55.300 0.039 0.000 0.910 46 M CB 2.002 34.621 32.600 0.032 0.000 1.659 46 M HN 0.542 nan 8.290 nan 0.000 0.445 47 I N -1.025 119.578 120.570 0.056 0.000 2.846 47 I HA 1.047 5.210 4.170 -0.012 0.000 0.307 47 I C -0.332 175.836 176.117 0.084 0.000 1.053 47 I CA -0.861 60.469 61.300 0.051 0.000 1.050 47 I CB 2.199 40.222 38.000 0.039 0.000 1.239 47 I HN 0.663 nan 8.210 nan 0.000 0.439 48 G N 1.151 109.993 108.800 0.070 0.000 2.448 48 G HA2 0.748 4.701 3.960 -0.012 0.000 0.324 48 G HA3 0.748 4.701 3.960 -0.012 0.000 0.324 48 G C -0.683 174.251 174.900 0.057 0.000 1.203 48 G CA -0.486 44.667 45.100 0.090 0.000 0.954 48 G HN 1.112 nan 8.290 nan 0.000 0.480 49 G N -0.393 108.439 108.800 0.054 0.000 3.085 49 G HA2 0.464 4.417 3.960 -0.012 0.000 0.264 49 G HA3 0.464 4.417 3.960 -0.012 0.000 0.264 49 G C -0.991 173.925 174.900 0.025 0.000 1.206 49 G CA -0.821 44.297 45.100 0.030 0.000 0.809 49 G HN 0.664 nan 8.290 nan 0.000 0.592 50 I N 1.496 122.073 120.570 0.011 0.000 2.581 50 I HA 0.377 4.540 4.170 -0.012 0.000 0.285 50 I C 1.359 177.473 176.117 -0.005 0.000 1.129 50 I CA 2.276 63.578 61.300 0.003 0.000 1.397 50 I CB 0.754 38.752 38.000 -0.003 0.000 1.399 50 I HN 1.209 nan 8.210 nan 0.000 0.537 51 G N 3.452 112.246 108.800 -0.010 0.000 2.313 51 G HA2 0.029 3.982 3.960 -0.012 0.000 0.215 51 G HA3 0.029 3.982 3.960 -0.012 0.000 0.215 51 G C 0.660 175.531 174.900 -0.048 0.000 1.023 51 G CA -0.255 44.825 45.100 -0.032 0.000 0.626 51 G HN 1.625 nan 8.290 nan 0.000 0.503 52 G N -0.556 108.239 108.800 -0.008 0.000 2.250 52 G HA2 0.469 4.422 3.960 -0.012 0.000 0.196 52 G HA3 0.469 4.422 3.960 -0.012 0.000 0.196 52 G C -0.310 174.658 174.900 0.114 0.000 1.308 52 G CA 0.104 45.222 45.100 0.031 0.000 1.207 52 G HN 1.637 nan 8.290 nan 0.000 0.505 53 F N 1.274 121.221 119.950 -0.004 0.000 2.422 53 F HA 0.862 5.382 4.527 -0.012 0.000 0.333 53 F C 0.638 176.434 175.800 -0.007 0.000 1.095 53 F CA -1.732 56.265 58.000 -0.004 0.000 1.038 53 F CB 1.067 40.066 39.000 -0.002 0.000 1.156 53 F HN 0.732 nan 8.300 nan 0.000 0.483 54 I N -0.724 119.961 120.570 0.191 0.000 2.785 54 I HA 0.574 4.737 4.170 -0.012 0.000 0.302 54 I C -1.041 175.142 176.117 0.110 0.000 1.069 54 I CA -1.161 60.202 61.300 0.105 0.000 1.045 54 I CB 2.452 40.470 38.000 0.031 0.000 1.236 54 I HN 0.581 nan 8.210 nan 0.000 0.429 55 K N 4.711 125.159 120.400 0.079 0.000 2.253 55 K HA 0.553 4.866 4.320 -0.012 0.000 0.277 55 K C -0.860 175.737 176.600 -0.004 0.000 1.053 55 K CA -0.421 55.895 56.287 0.049 0.000 0.892 55 K CB 1.438 33.968 32.500 0.050 0.000 1.102 55 K HN 0.649 nan 8.250 nan 0.000 0.469 56 V N 1.204 121.108 119.914 -0.017 0.000 3.046 56 V HA 0.635 4.747 4.120 -0.012 0.000 0.316 56 V C -0.631 175.400 176.094 -0.106 0.000 1.104 56 V CA -1.315 60.950 62.300 -0.057 0.000 1.006 56 V CB 1.813 33.624 31.823 -0.019 0.000 1.058 56 V HN 0.661 nan 8.190 nan 0.000 0.440 57 R N 1.349 121.731 120.500 -0.195 0.000 2.338 57 R HA 0.479 4.812 4.340 -0.012 0.000 0.317 57 R C -0.544 175.743 176.300 -0.021 0.000 0.968 57 R CA -0.402 55.515 56.100 -0.305 0.000 0.849 57 R CB 1.701 31.448 30.300 -0.921 0.000 1.128 57 R HN 0.879 nan 8.270 nan 0.000 0.448 58 Q N 3.253 123.098 119.800 0.076 0.000 2.296 58 Q HA 0.200 4.533 4.340 -0.012 0.000 0.257 58 Q C -1.406 174.666 176.000 0.120 0.000 0.942 58 Q CA -0.401 55.486 55.803 0.141 0.000 0.939 58 Q CB 0.733 29.534 28.738 0.105 0.000 1.198 58 Q HN 0.521 nan 8.270 nan 0.000 0.429 59 Y N 2.524 122.888 120.300 0.107 0.000 2.341 59 Y HA 0.290 4.836 4.550 -0.006 0.000 0.338 59 Y C -0.577 175.367 175.900 0.073 0.000 0.965 59 Y CA -1.023 57.146 58.100 0.115 0.000 1.108 59 Y CB 1.564 40.079 38.460 0.092 0.000 1.180 59 Y HN 0.624 nan 8.280 nan 0.000 0.458 60 D N 1.531 122.034 120.400 0.172 0.000 2.277 60 D HA 0.252 4.885 4.640 -0.012 0.000 0.250 60 D C -0.308 176.062 176.300 0.116 0.000 1.032 60 D CA -0.446 53.623 54.000 0.115 0.000 0.947 60 D CB 0.790 41.631 40.800 0.068 0.000 1.159 60 D HN 0.518 nan 8.370 nan 0.000 0.460 61 Q N -0.492 119.358 119.800 0.084 0.000 2.453 61 Q HA -0.170 4.163 4.340 -0.012 0.000 0.294 61 Q C -0.660 175.386 176.000 0.077 0.000 1.295 61 Q CA 0.321 56.165 55.803 0.069 0.000 0.853 61 Q CB -0.783 27.991 28.738 0.059 0.000 1.193 61 Q HN 0.353 nan 8.270 nan 0.000 0.461 62 I N 1.071 121.690 120.570 0.082 0.000 2.365 62 I HA 0.222 4.385 4.170 -0.012 0.000 0.291 62 I C 0.358 176.498 176.117 0.037 0.000 1.004 62 I CA -0.785 60.552 61.300 0.062 0.000 1.311 62 I CB 1.046 39.079 38.000 0.054 0.000 1.401 62 I HN 0.191 nan 8.210 nan 0.000 0.491 63 L N 8.038 129.278 121.223 0.028 0.000 2.290 63 L HA 0.473 4.806 4.340 -0.012 0.000 0.284 63 L C -0.529 176.349 176.870 0.013 0.000 1.078 63 L CA 0.453 55.306 54.840 0.022 0.000 0.815 63 L CB 0.264 42.336 42.059 0.020 0.000 1.162 63 L HN 0.345 nan 8.230 nan 0.000 0.435 64 I N 4.390 124.970 120.570 0.016 0.000 2.569 64 I HA 0.367 4.530 4.170 -0.012 0.000 0.296 64 I C -0.624 175.508 176.117 0.024 0.000 1.028 64 I CA -0.691 60.616 61.300 0.013 0.000 1.082 64 I CB 2.127 40.135 38.000 0.013 0.000 1.264 64 I HN 0.630 nan 8.210 nan 0.000 0.429 65 E N 5.994 126.210 120.200 0.026 0.000 2.129 65 E HA 0.509 4.851 4.350 -0.012 0.000 0.268 65 E C -1.077 175.554 176.600 0.051 0.000 0.900 65 E CA -0.398 56.027 56.400 0.043 0.000 0.755 65 E CB 2.212 31.931 29.700 0.032 0.000 1.117 65 E HN 0.375 nan 8.360 nan 0.000 0.410 66 I N 2.214 122.829 120.570 0.075 0.000 2.339 66 I HA 0.123 4.286 4.170 -0.012 0.000 0.290 66 I C 0.206 176.388 176.117 0.109 0.000 0.994 66 I CA -0.690 60.645 61.300 0.057 0.000 1.191 66 I CB 1.406 39.418 38.000 0.020 0.000 1.343 66 I HN 0.716 nan 8.210 nan 0.000 0.458 67 C N 6.423 125.775 119.300 0.086 0.000 3.447 67 C HA -0.199 4.253 4.460 -0.012 0.000 0.270 67 C C 1.733 176.875 174.990 0.254 0.000 1.417 67 C CA 1.055 60.147 59.018 0.123 0.000 2.101 67 C CB -2.450 25.335 27.740 0.076 0.000 1.375 67 C HN 1.285 nan 8.230 nan 0.000 0.564 68 G N -0.433 108.460 108.800 0.154 0.000 2.347 68 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.247 68 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.247 68 G C -0.137 174.770 174.900 0.010 0.000 1.037 68 G CA 0.717 45.858 45.100 0.067 0.000 0.622 68 G HN 0.882 nan 8.290 nan 0.000 0.521 69 H N 1.694 120.766 119.070 0.004 0.000 2.652 69 H HA 0.591 5.140 4.556 -0.012 0.000 0.349 69 H C 0.708 176.038 175.328 0.004 0.000 1.099 69 H CA 0.276 56.327 56.048 0.004 0.000 1.417 69 H CB 0.730 30.495 29.762 0.005 0.000 1.457 69 H HN 0.356 nan 8.280 nan 0.000 0.568 70 K N 1.554 122.010 120.400 0.093 0.000 2.123 70 K HA 0.807 5.120 4.320 -0.012 0.000 0.259 70 K C -0.700 175.938 176.600 0.064 0.000 0.960 70 K CA -0.998 55.326 56.287 0.062 0.000 0.872 70 K CB 2.216 34.734 32.500 0.030 0.000 1.079 70 K HN 0.649 nan 8.250 nan 0.000 0.440 71 A N 2.441 125.290 122.820 0.048 0.000 2.594 71 A HA 0.673 4.986 4.320 -0.012 0.000 0.295 71 A C -1.423 176.180 177.584 0.032 0.000 1.071 71 A CA -0.759 51.302 52.037 0.040 0.000 0.685 71 A CB 1.028 20.051 19.000 0.039 0.000 1.285 71 A HN 0.640 nan 8.150 nan 0.000 0.405 72 I N 0.755 121.344 120.570 0.030 0.000 2.433 72 I HA 0.708 4.870 4.170 -0.012 0.000 0.292 72 I C 0.621 176.758 176.117 0.034 0.000 1.001 72 I CA 0.396 61.715 61.300 0.032 0.000 1.119 72 I CB 2.335 40.354 38.000 0.031 0.000 1.289 72 I HN 1.034 nan 8.210 nan 0.000 0.438 73 G N 2.813 111.636 108.800 0.040 0.000 2.554 73 G HA2 0.388 4.340 3.960 -0.012 0.000 0.306 73 G HA3 0.388 4.340 3.960 -0.012 0.000 0.306 73 G C -1.388 173.547 174.900 0.057 0.000 1.320 73 G CA -0.556 44.569 45.100 0.042 0.000 0.800 73 G HN 0.333 nan 8.290 nan 0.000 0.481 74 T N 0.298 114.888 114.554 0.061 0.000 2.832 74 T HA 0.515 4.857 4.350 -0.012 0.000 0.296 74 T C -0.248 174.498 174.700 0.077 0.000 0.968 74 T CA -0.044 62.106 62.100 0.084 0.000 1.107 74 T CB 1.423 70.333 68.868 0.070 0.000 0.916 74 T HN 0.483 nan 8.240 nan 0.000 0.517 75 V N 4.870 124.848 119.914 0.107 0.000 2.531 75 V HA 0.415 4.527 4.120 -0.012 0.000 0.301 75 V C -0.284 175.883 176.094 0.121 0.000 1.034 75 V CA -0.874 61.468 62.300 0.071 0.000 0.865 75 V CB 1.695 33.529 31.823 0.018 0.000 0.995 75 V HN 0.727 nan 8.190 nan 0.000 0.424 76 L N 5.294 126.560 121.223 0.073 0.000 2.282 76 L HA 0.623 4.956 4.340 -0.012 0.000 0.288 76 L C -0.613 176.273 176.870 0.026 0.000 1.033 76 L CA -0.704 54.181 54.840 0.077 0.000 0.807 76 L CB 1.786 43.871 42.059 0.044 0.000 1.209 76 L HN 0.328 nan 8.230 nan 0.000 0.423 77 V N 2.744 122.670 119.914 0.020 0.000 2.384 77 V HA 0.895 5.007 4.120 -0.012 0.000 0.287 77 V C 0.402 176.452 176.094 -0.073 0.000 1.020 77 V CA -0.161 62.107 62.300 -0.054 0.000 0.850 77 V CB 1.323 33.081 31.823 -0.109 0.000 0.987 77 V HN 1.006 nan 8.190 nan 0.000 0.436 78 G N 5.228 113.990 108.800 -0.064 0.000 2.428 78 G HA2 0.424 4.376 3.960 -0.012 0.000 0.304 78 G HA3 0.424 4.376 3.960 -0.012 0.000 0.304 78 G C -2.961 171.911 174.900 -0.047 0.000 1.303 78 G CA -0.543 44.519 45.100 -0.065 0.000 0.825 78 G HN 0.367 nan 8.290 nan 0.000 0.484 79 P HA 0.104 nan 4.420 nan 0.000 0.251 79 P C 0.321 177.605 177.300 -0.027 0.000 1.624 79 P CA 0.666 63.746 63.100 -0.033 0.000 0.907 79 P CB -0.554 31.128 31.700 -0.031 0.000 1.867 80 T N 1.190 115.729 114.554 -0.025 0.000 2.909 80 T HA 0.335 4.677 4.350 -0.012 0.000 0.286 80 T C -0.914 173.773 174.700 -0.021 0.000 1.002 80 T CA -1.969 60.119 62.100 -0.020 0.000 1.074 80 T CB 0.867 69.725 68.868 -0.018 0.000 0.984 80 T HN 0.003 nan 8.240 nan 0.000 0.495 81 P HA 0.110 nan 4.420 nan 0.000 0.216 81 P C 0.004 177.294 177.300 -0.017 0.000 1.153 81 P CA 0.993 64.082 63.100 -0.018 0.000 0.844 81 P CB 0.325 32.014 31.700 -0.018 0.000 0.787 82 D N -0.771 119.620 120.400 -0.016 0.000 2.493 82 D HA 0.205 4.838 4.640 -0.012 0.000 0.239 82 D C -0.370 175.920 176.300 -0.016 0.000 1.049 82 D CA -0.596 53.395 54.000 -0.015 0.000 1.008 82 D CB 1.382 42.175 40.800 -0.013 0.000 1.398 82 D HN -0.141 nan 8.370 nan 0.000 0.513 83 N N 0.878 119.568 118.700 -0.016 0.000 2.458 83 N HA 0.307 5.040 4.740 -0.012 0.000 0.270 83 N C -0.391 175.111 175.510 -0.014 0.000 1.102 83 N CA 0.100 53.140 53.050 -0.018 0.000 0.967 83 N CB 1.306 39.782 38.487 -0.018 0.000 1.078 83 N HN 0.285 nan 8.380 nan 0.000 0.471 84 I N 3.077 123.639 120.570 -0.013 0.000 2.406 84 I HA 0.305 4.468 4.170 -0.012 0.000 0.290 84 I C -0.238 175.874 176.117 -0.008 0.000 0.999 84 I CA -0.875 60.419 61.300 -0.010 0.000 1.124 84 I CB 1.522 39.517 38.000 -0.007 0.000 1.289 84 I HN 0.130 nan 8.210 nan 0.000 0.441 85 I N 5.114 125.679 120.570 -0.009 0.000 2.342 85 I HA 0.489 4.652 4.170 -0.012 0.000 0.291 85 I C 0.804 176.917 176.117 -0.006 0.000 1.010 85 I CA -0.049 61.246 61.300 -0.008 0.000 1.308 85 I CB 0.697 38.691 38.000 -0.011 0.000 1.400 85 I HN 0.672 nan 8.210 nan 0.000 0.488 86 G N 5.599 114.398 108.800 -0.002 0.000 3.108 86 G HA2 0.459 4.411 3.960 -0.012 0.000 0.268 86 G HA3 0.459 4.411 3.960 -0.012 0.000 0.268 86 G C 0.747 175.647 174.900 -0.000 0.000 1.361 86 G CA -0.592 44.508 45.100 -0.001 0.000 1.047 86 G HN 0.509 nan 8.290 nan 0.000 0.540 87 R N 0.191 120.691 120.500 0.001 0.000 2.127 87 R HA -0.155 4.177 4.340 -0.012 0.000 0.238 87 R C 2.370 178.672 176.300 0.004 0.000 1.134 87 R CA 1.613 57.714 56.100 0.002 0.000 0.975 87 R CB -0.247 30.055 30.300 0.003 0.000 0.865 87 R HN 0.685 nan 8.270 nan 0.000 0.447 88 N N 0.951 119.656 118.700 0.008 0.000 2.205 88 N HA -0.195 4.537 4.740 -0.012 0.000 0.186 88 N C 1.477 176.993 175.510 0.010 0.000 1.015 88 N CA 1.449 54.506 53.050 0.011 0.000 0.862 88 N CB -0.153 38.344 38.487 0.017 0.000 0.986 88 N HN 0.181 nan 8.380 nan 0.000 0.429 89 L N 0.358 121.585 121.223 0.007 0.000 2.316 89 L HA 0.270 4.602 4.340 -0.012 0.000 0.207 89 L C 2.431 179.299 176.870 -0.003 0.000 1.070 89 L CA 0.354 55.197 54.840 0.006 0.000 0.820 89 L CB -0.917 41.146 42.059 0.006 0.000 0.992 89 L HN 0.087 nan 8.230 nan 0.000 0.466 90 L N -0.003 121.214 121.223 -0.010 0.000 2.189 90 L HA -0.226 4.107 4.340 -0.012 0.000 0.214 90 L C 2.395 179.254 176.870 -0.018 0.000 1.097 90 L CA 1.832 56.660 54.840 -0.020 0.000 0.764 90 L CB -0.937 41.111 42.059 -0.018 0.000 0.900 90 L HN 0.389 nan 8.230 nan 0.000 0.436 91 T N -4.317 110.232 114.554 -0.007 0.000 3.023 91 T HA -0.158 4.185 4.350 -0.012 0.000 0.266 91 T C 1.765 176.465 174.700 -0.000 0.000 1.093 91 T CA 0.583 62.681 62.100 -0.004 0.000 1.129 91 T CB 0.001 68.869 68.868 0.001 0.000 0.899 91 T HN 0.333 nan 8.240 nan 0.000 0.491 92 Q N 0.812 120.614 119.800 0.003 0.000 2.137 92 Q HA 0.132 4.465 4.340 -0.012 0.000 0.198 92 Q C 2.041 178.051 176.000 0.016 0.000 0.960 92 Q CA 1.031 56.842 55.803 0.013 0.000 0.847 92 Q CB -0.171 28.578 28.738 0.018 0.000 0.915 92 Q HN 0.866 nan 8.270 nan 0.000 0.448 93 I N -3.710 116.856 120.570 -0.006 0.000 3.749 93 I HA 0.342 4.505 4.170 -0.012 0.000 0.314 93 I C 0.806 176.893 176.117 -0.050 0.000 1.278 93 I CA 0.550 61.831 61.300 -0.030 0.000 1.158 93 I CB -0.363 37.554 38.000 -0.138 0.000 1.018 93 I HN 0.172 nan 8.210 nan 0.000 0.435 94 G N 1.273 110.062 108.800 -0.018 0.000 2.179 94 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.257 94 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.257 94 G C 0.339 175.220 174.900 -0.031 0.000 1.010 94 G CA 0.173 45.264 45.100 -0.015 0.000 0.736 94 G HN 0.616 nan 8.290 nan 0.000 0.513 95 C N 2.085 121.359 119.300 -0.044 0.000 2.632 95 C HA 0.674 5.127 4.460 -0.012 0.000 0.415 95 C C 1.342 176.319 174.990 -0.022 0.000 1.332 95 C CA 0.768 59.761 59.018 -0.041 0.000 1.874 95 C CB -0.726 26.985 27.740 -0.048 0.000 2.596 95 C HN 0.905 nan 8.230 nan 0.000 0.590 96 T N 4.567 119.112 114.554 -0.016 0.000 2.926 96 T HA 0.666 5.009 4.350 -0.012 0.000 0.289 96 T C -0.914 173.786 174.700 0.001 0.000 1.054 96 T CA -0.931 61.164 62.100 -0.008 0.000 1.015 96 T CB 1.411 70.273 68.868 -0.011 0.000 1.167 96 T HN 0.447 nan 8.240 nan 0.000 0.526 97 L N 1.771 123.000 121.223 0.010 0.000 2.322 97 L HA 0.580 4.913 4.340 -0.012 0.000 0.281 97 L C -0.726 176.166 176.870 0.037 0.000 1.014 97 L CA -0.720 54.143 54.840 0.038 0.000 0.815 97 L CB 1.284 43.380 42.059 0.061 0.000 1.247 97 L HN 0.730 nan 8.230 nan 0.000 0.421 98 N N 4.340 123.077 118.700 0.062 0.000 2.314 98 N HA 0.599 5.332 4.740 -0.012 0.000 0.294 98 N C -1.274 174.336 175.510 0.166 0.000 1.029 98 N CA -0.131 52.948 53.050 0.049 0.000 0.845 98 N CB 2.347 40.856 38.487 0.037 0.000 1.321 98 N HN 0.484 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574