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 3ggv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 1.344 121.156 119.800 0.021 0.000 2.368 2 Q HA 0.546 4.884 4.340 -0.003 0.000 0.263 2 Q C -0.924 175.093 176.000 0.027 0.000 1.009 2 Q CA -0.589 55.227 55.803 0.021 0.000 0.818 2 Q CB 0.757 29.512 28.738 0.029 0.000 1.239 2 Q HN 0.405 nan 8.270 nan 0.000 0.464 3 I N 4.367 124.947 120.570 0.016 0.000 2.307 3 I HA 0.177 4.345 4.170 -0.003 0.000 0.287 3 I C 0.871 176.992 176.117 0.007 0.000 1.054 3 I CA -0.527 60.783 61.300 0.017 0.000 1.218 3 I CB 1.131 39.132 38.000 0.002 0.000 1.398 3 I HN 0.594 nan 8.210 nan 0.000 0.475 4 T N 3.415 117.989 114.554 0.034 0.000 2.726 4 T HA 0.386 4.734 4.350 -0.003 0.000 0.294 4 T C 0.549 175.200 174.700 -0.082 0.000 1.013 4 T CA -0.346 61.744 62.100 -0.016 0.000 0.996 4 T CB 1.087 70.026 68.868 0.118 0.000 1.016 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.686 120.353 121.223 -0.307 0.000 3.122 5 L HA 0.336 4.674 4.340 -0.003 0.000 0.274 5 L C 0.948 177.667 176.870 -0.250 0.000 1.222 5 L CA -0.589 54.094 54.840 -0.261 0.000 1.028 5 L CB -0.108 41.791 42.059 -0.268 0.000 1.386 5 L HN 0.756 nan 8.230 nan 0.000 0.578 6 W N 1.370 122.663 121.300 -0.012 0.000 2.538 6 W HA -0.057 4.599 4.660 -0.007 0.000 0.254 6 W C 0.995 177.507 176.519 -0.012 0.000 1.249 6 W CA 0.002 57.340 57.345 -0.012 0.000 1.253 6 W CB -0.252 29.202 29.460 -0.010 0.000 1.130 6 W HN 0.278 nan 8.180 nan 0.000 0.618 7 Q N -0.882 119.004 119.800 0.143 0.000 2.462 7 Q HA 0.438 4.776 4.340 -0.003 0.000 0.285 7 Q C -0.343 175.675 176.000 0.031 0.000 1.035 7 Q CA -1.286 54.566 55.803 0.081 0.000 0.799 7 Q CB 1.029 29.819 28.738 0.086 0.000 1.452 7 Q HN -0.085 nan 8.270 nan 0.000 0.404 8 R N 1.788 122.299 120.500 0.017 0.000 2.485 8 R HA 0.027 4.365 4.340 -0.003 0.000 0.304 8 R C -1.892 174.409 176.300 0.002 0.000 0.934 8 R CA -0.639 55.461 56.100 0.001 0.000 1.102 8 R CB -0.287 30.014 30.300 0.000 0.000 0.906 8 R HN 0.475 nan 8.270 nan 0.000 0.407 9 P HA 0.030 nan 4.420 nan 0.000 0.235 9 P C -0.449 176.848 177.300 -0.006 0.000 1.765 9 P CA 0.284 63.380 63.100 -0.008 0.000 1.034 9 P CB 0.002 31.690 31.700 -0.019 0.000 1.984 10 L N 1.804 123.027 121.223 0.000 0.000 2.305 10 L HA 0.456 4.793 4.340 -0.003 0.000 0.281 10 L C 0.727 177.599 176.870 0.003 0.000 1.085 10 L CA -0.411 54.429 54.840 0.000 0.000 0.813 10 L CB 1.519 43.579 42.059 0.002 0.000 1.157 10 L HN 0.047 nan 8.230 nan 0.000 0.436 11 V N 1.905 121.820 119.914 0.001 0.000 3.167 11 V HA 0.585 4.703 4.120 -0.003 0.000 0.310 11 V C -0.460 175.637 176.094 0.005 0.000 1.207 11 V CA -0.387 61.915 62.300 0.004 0.000 1.059 11 V CB 2.910 34.732 31.823 -0.001 0.000 1.079 11 V HN 0.821 nan 8.190 nan 0.000 0.446 12 T N 3.025 117.585 114.554 0.010 0.000 2.823 12 T HA 0.732 5.080 4.350 -0.003 0.000 0.279 12 T C -0.668 174.039 174.700 0.012 0.000 0.998 12 T CA -0.330 61.776 62.100 0.009 0.000 0.994 12 T CB 0.855 69.729 68.868 0.009 0.000 0.960 12 T HN 0.882 nan 8.240 nan 0.000 0.448 13 I N 0.257 120.831 120.570 0.006 0.000 3.145 13 I HA 0.769 4.937 4.170 -0.003 0.000 0.313 13 I C -1.206 174.912 176.117 0.002 0.000 1.122 13 I CA -1.388 59.916 61.300 0.007 0.000 0.987 13 I CB 2.477 40.478 38.000 0.002 0.000 1.236 13 I HN 0.621 nan 8.210 nan 0.000 0.453 14 K N 3.691 124.092 120.400 0.002 0.000 2.613 14 K HA 0.697 5.015 4.320 -0.003 0.000 0.248 14 K C -1.883 174.712 176.600 -0.008 0.000 0.959 14 K CA -0.488 55.797 56.287 -0.003 0.000 0.855 14 K CB 1.652 34.153 32.500 0.002 0.000 1.143 14 K HN 0.712 nan 8.250 nan 0.000 0.437 15 I N 0.756 121.315 120.570 -0.017 0.000 2.607 15 I HA 0.427 4.595 4.170 -0.003 0.000 0.290 15 I C 0.626 176.722 176.117 -0.034 0.000 1.129 15 I CA -0.957 60.326 61.300 -0.027 0.000 1.042 15 I CB 2.122 40.097 38.000 -0.042 0.000 1.242 15 I HN 0.681 nan 8.210 nan 0.000 0.421 16 G N 3.654 112.434 108.800 -0.032 0.000 2.323 16 G HA2 0.061 4.019 3.960 -0.003 0.000 0.292 16 G HA3 0.061 4.019 3.960 -0.003 0.000 0.292 16 G C 1.007 175.894 174.900 -0.022 0.000 1.040 16 G CA 0.629 45.711 45.100 -0.031 0.000 0.942 16 G HN 2.154 nan 8.290 nan 0.000 0.506 17 G N -1.903 106.888 108.800 -0.015 0.000 2.179 17 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.257 17 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.257 17 G C 0.200 175.092 174.900 -0.012 0.000 1.010 17 G CA 1.217 46.311 45.100 -0.011 0.000 0.736 17 G HN 1.169 nan 8.290 nan 0.000 0.513 18 Q N -1.224 118.567 119.800 -0.016 0.000 2.348 18 Q HA 0.751 5.089 4.340 -0.003 0.000 0.271 18 Q C -0.148 175.844 176.000 -0.013 0.000 1.067 18 Q CA -0.904 54.889 55.803 -0.016 0.000 0.839 18 Q CB 1.967 30.692 28.738 -0.023 0.000 1.354 18 Q HN 0.294 nan 8.270 nan 0.000 0.447 19 L N 1.736 122.953 121.223 -0.010 0.000 2.296 19 L HA 0.560 4.898 4.340 -0.003 0.000 0.286 19 L C -0.419 176.446 176.870 -0.010 0.000 1.023 19 L CA -0.448 54.388 54.840 -0.007 0.000 0.812 19 L CB 1.023 43.080 42.059 -0.004 0.000 1.223 19 L HN 0.374 nan 8.230 nan 0.000 0.421 20 K N 2.317 122.711 120.400 -0.010 0.000 2.477 20 K HA 0.403 4.721 4.320 -0.003 0.000 0.255 20 K C -1.135 175.461 176.600 -0.008 0.000 0.952 20 K CA -0.936 55.344 56.287 -0.011 0.000 0.826 20 K CB 2.887 35.377 32.500 -0.017 0.000 1.331 20 K HN 0.605 nan 8.250 nan 0.000 0.437 21 E N 0.760 120.956 120.200 -0.007 0.000 2.313 21 E HA 0.638 4.986 4.350 -0.003 0.000 0.272 21 E C -0.988 175.607 176.600 -0.008 0.000 1.038 21 E CA -0.968 55.429 56.400 -0.005 0.000 0.863 21 E CB 1.528 31.226 29.700 -0.003 0.000 1.060 21 E HN 0.545 nan 8.360 nan 0.000 0.402 22 A N 2.559 125.376 122.820 -0.007 0.000 2.572 22 A HA 0.461 4.778 4.320 -0.003 0.000 0.295 22 A C -1.524 176.054 177.584 -0.009 0.000 1.072 22 A CA -0.893 51.138 52.037 -0.009 0.000 0.691 22 A CB 1.527 20.521 19.000 -0.010 0.000 1.291 22 A HN 0.520 nan 8.150 nan 0.000 0.404 23 L N 1.089 122.305 121.223 -0.012 0.000 2.305 23 L HA 0.509 4.847 4.340 -0.003 0.000 0.281 23 L C -0.781 176.079 176.870 -0.015 0.000 1.085 23 L CA -0.432 54.400 54.840 -0.013 0.000 0.813 23 L CB 0.750 42.800 42.059 -0.015 0.000 1.157 23 L HN 0.568 nan 8.230 nan 0.000 0.436 24 L N 5.221 126.434 121.223 -0.017 0.000 2.363 24 L HA 0.249 4.587 4.340 -0.003 0.000 0.286 24 L C -0.367 176.489 176.870 -0.023 0.000 1.106 24 L CA 0.356 55.184 54.840 -0.021 0.000 0.859 24 L CB -0.017 42.028 42.059 -0.024 0.000 1.223 24 L HN 0.522 nan 8.230 nan 0.000 0.446 25 D N 1.236 121.623 120.400 -0.021 0.000 2.464 25 D HA 0.130 4.768 4.640 -0.003 0.000 0.243 25 D C 1.183 177.470 176.300 -0.020 0.000 1.104 25 D CA -0.171 53.815 54.000 -0.023 0.000 0.883 25 D CB 1.107 41.894 40.800 -0.022 0.000 1.050 25 D HN 0.564 nan 8.370 nan 0.000 0.524 26 T N -0.196 114.345 114.554 -0.022 0.000 3.113 26 T HA 0.083 4.431 4.350 -0.003 0.000 0.263 26 T C 1.434 176.125 174.700 -0.016 0.000 1.143 26 T CA 0.414 62.504 62.100 -0.016 0.000 1.090 26 T CB 0.110 68.970 68.868 -0.014 0.000 0.922 26 T HN 0.286 nan 8.240 nan 0.000 0.521 27 G N 0.320 109.107 108.800 -0.021 0.000 3.523 27 G HA2 0.591 4.549 3.960 -0.003 0.000 0.270 27 G HA3 0.591 4.549 3.960 -0.003 0.000 0.270 27 G C 0.145 175.032 174.900 -0.021 0.000 1.134 27 G CA -0.099 44.988 45.100 -0.022 0.000 0.825 27 G HN 0.760 nan 8.290 nan 0.000 0.534 28 A N 0.067 122.877 122.820 -0.017 0.000 2.319 28 A HA 0.578 4.896 4.320 -0.003 0.000 0.310 28 A C 0.467 178.047 177.584 -0.007 0.000 1.152 28 A CA -0.490 51.539 52.037 -0.015 0.000 0.783 28 A CB 1.235 20.226 19.000 -0.015 0.000 1.184 28 A HN 0.021 nan 8.150 nan 0.000 0.474 29 D N 0.864 121.262 120.400 -0.003 0.000 2.097 29 D HA -0.054 4.584 4.640 -0.003 0.000 0.197 29 D C 0.277 176.582 176.300 0.008 0.000 0.984 29 D CA 1.721 55.723 54.000 0.004 0.000 0.826 29 D CB 0.245 41.050 40.800 0.009 0.000 0.973 29 D HN 0.713 nan 8.370 nan 0.000 0.460 30 D N -0.852 119.554 120.400 0.010 0.000 2.525 30 D HA 0.283 4.921 4.640 -0.003 0.000 0.249 30 D C -0.363 175.944 176.300 0.011 0.000 1.072 30 D CA -0.409 53.601 54.000 0.016 0.000 1.067 30 D CB 1.047 41.863 40.800 0.025 0.000 1.282 30 D HN -0.244 nan 8.370 nan 0.000 0.587 31 T N 0.436 115.000 114.554 0.017 0.000 2.771 31 T HA 0.448 4.796 4.350 -0.003 0.000 0.281 31 T C -0.706 174.002 174.700 0.014 0.000 0.982 31 T CA -0.576 61.531 62.100 0.011 0.000 0.978 31 T CB 1.226 70.101 68.868 0.013 0.000 0.930 31 T HN 0.225 nan 8.240 nan 0.000 0.447 32 V N 6.335 126.251 119.914 0.004 0.000 2.638 32 V HA 0.753 4.871 4.120 -0.003 0.000 0.306 32 V C -1.623 174.464 176.094 -0.010 0.000 1.052 32 V CA -0.745 61.556 62.300 0.002 0.000 0.885 32 V CB 1.241 33.066 31.823 0.003 0.000 0.999 32 V HN 0.791 nan 8.190 nan 0.000 0.424 33 L N 4.361 125.573 121.223 -0.018 0.000 2.333 33 L HA 0.672 5.010 4.340 -0.003 0.000 0.263 33 L C 0.105 176.953 176.870 -0.038 0.000 1.014 33 L CA -0.942 53.880 54.840 -0.031 0.000 0.820 33 L CB 2.233 44.265 42.059 -0.045 0.000 1.352 33 L HN 0.600 nan 8.230 nan 0.000 0.421 34 E N 0.229 120.406 120.200 -0.038 0.000 2.409 34 E HA 0.023 4.371 4.350 -0.003 0.000 0.257 34 E C -0.534 176.035 176.600 -0.053 0.000 1.150 34 E CA -0.473 55.904 56.400 -0.039 0.000 0.942 34 E CB 0.479 30.160 29.700 -0.033 0.000 0.979 34 E HN 0.337 nan 8.360 nan 0.000 0.447 35 E N 1.859 122.028 120.200 -0.051 0.000 2.729 35 E HA -0.066 4.282 4.350 -0.003 0.000 0.246 35 E C -0.652 175.908 176.600 -0.066 0.000 0.984 35 E CA 0.853 57.216 56.400 -0.061 0.000 0.951 35 E CB -0.157 29.514 29.700 -0.049 0.000 0.914 35 E HN 0.439 nan 8.360 nan 0.000 0.509 36 M N 1.230 120.776 119.600 -0.090 0.000 2.773 36 M HA 0.536 5.014 4.480 -0.003 0.000 0.270 36 M C -1.251 174.976 176.300 -0.123 0.000 1.238 36 M CA -0.859 54.385 55.300 -0.094 0.000 0.832 36 M CB 1.756 34.296 32.600 -0.101 0.000 1.672 36 M HN 0.228 nan 8.290 nan 0.000 0.480 37 S N 1.196 116.833 115.700 -0.104 0.000 2.509 37 S HA 0.919 5.387 4.470 -0.003 0.000 0.297 37 S C -0.799 173.713 174.600 -0.146 0.000 1.118 37 S CA -0.755 57.385 58.200 -0.100 0.000 1.074 37 S CB 1.582 64.764 63.200 -0.030 0.000 1.038 37 S HN 0.706 nan 8.310 nan 0.000 0.498 38 L N 1.415 122.528 121.223 -0.182 0.000 2.469 38 L HA 0.598 4.936 4.340 -0.003 0.000 0.256 38 L C -2.342 174.532 176.870 0.007 0.000 1.006 38 L CA -2.206 52.514 54.840 -0.199 0.000 0.832 38 L CB 2.164 43.906 42.059 -0.528 0.000 1.421 38 L HN 0.528 nan 8.230 nan 0.000 0.410 39 P HA 0.311 nan 4.420 nan 0.000 0.271 39 P C 0.135 177.576 177.300 0.236 0.000 1.233 39 P CA 0.393 63.567 63.100 0.123 0.000 0.789 39 P CB 0.686 32.434 31.700 0.079 0.000 0.951 40 G N 1.105 110.020 108.800 0.192 0.000 2.693 40 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.226 40 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.226 40 G C -0.554 174.465 174.900 0.199 0.000 1.354 40 G CA -0.209 44.995 45.100 0.172 0.000 0.873 40 G HN 0.961 nan 8.290 nan 0.000 0.562 41 R N -0.403 120.145 120.500 0.080 0.000 2.643 41 R HA 0.799 5.137 4.340 -0.003 0.000 0.272 41 R C 0.116 176.331 176.300 -0.141 0.000 0.995 41 R CA -0.532 55.528 56.100 -0.067 0.000 1.032 41 R CB 1.407 31.620 30.300 -0.145 0.000 1.126 41 R HN 1.128 nan 8.270 nan 0.000 0.505 42 W N 0.086 121.177 121.300 -0.349 0.000 3.033 42 W HA 0.532 5.191 4.660 -0.001 0.000 0.336 42 W C -1.557 174.802 176.519 -0.268 0.000 1.173 42 W CA -1.289 55.741 57.345 -0.525 0.000 1.185 42 W CB 0.819 29.694 29.460 -0.976 0.000 1.425 42 W HN 0.439 nan 8.180 nan 0.000 0.536 43 K N 2.667 123.129 120.400 0.104 0.000 2.118 43 K HA 0.489 4.807 4.320 -0.003 0.000 0.254 43 K C -2.301 174.522 176.600 0.371 0.000 0.961 43 K CA -1.696 54.662 56.287 0.118 0.000 0.876 43 K CB 1.211 33.734 32.500 0.038 0.000 1.077 43 K HN 0.069 nan 8.250 nan 0.000 0.440 44 P HA 0.090 nan 4.420 nan 0.000 0.272 44 P C -1.063 176.320 177.300 0.140 0.000 1.223 44 P CA -0.188 63.078 63.100 0.277 0.000 0.784 44 P CB 0.816 32.655 31.700 0.232 0.000 0.923 45 K N 0.966 121.427 120.400 0.102 0.000 2.607 45 K HA 0.503 4.821 4.320 -0.003 0.000 0.287 45 K C -1.104 175.542 176.600 0.078 0.000 0.996 45 K CA -0.731 55.604 56.287 0.079 0.000 0.876 45 K CB 1.526 34.072 32.500 0.076 0.000 1.496 45 K HN 0.351 nan 8.250 nan 0.000 0.415 46 M N 3.421 123.077 119.600 0.093 0.000 2.528 46 M HA 0.511 4.989 4.480 -0.003 0.000 0.321 46 M C -0.305 176.107 176.300 0.185 0.000 1.153 46 M CA -0.809 54.578 55.300 0.145 0.000 0.951 46 M CB 1.192 33.880 32.600 0.146 0.000 1.705 46 M HN 0.553 nan 8.290 nan 0.000 0.451 47 I N -1.832 118.854 120.570 0.194 0.000 2.498 47 I HA 0.652 4.820 4.170 -0.003 0.000 0.290 47 I C 0.922 177.029 176.117 -0.018 0.000 1.032 47 I CA -0.862 60.507 61.300 0.115 0.000 1.073 47 I CB 1.833 39.858 38.000 0.041 0.000 1.251 47 I HN 0.758 nan 8.210 nan 0.000 0.426 48 G N 4.459 113.175 108.800 -0.140 0.000 2.739 48 G HA2 0.223 4.181 3.960 -0.003 0.000 0.216 48 G HA3 0.223 4.181 3.960 -0.003 0.000 0.216 48 G C 0.841 175.375 174.900 -0.610 0.000 1.298 48 G CA 1.053 45.802 45.100 -0.585 0.000 0.804 48 G HN 1.641 nan 8.290 nan 0.000 0.623 49 G N -1.270 107.348 108.800 -0.304 0.000 2.760 49 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.246 49 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.246 49 G C 0.582 175.360 174.900 -0.204 0.000 1.359 49 G CA 0.136 45.104 45.100 -0.220 0.000 0.861 49 G HN 0.936 nan 8.290 nan 0.000 0.541 50 I N 0.455 120.941 120.570 -0.139 0.000 2.385 50 I HA 0.360 4.528 4.170 -0.003 0.000 0.244 50 I C 2.454 178.506 176.117 -0.108 0.000 1.089 50 I CA 2.231 63.466 61.300 -0.108 0.000 1.410 50 I CB -0.100 37.858 38.000 -0.070 0.000 1.117 50 I HN 0.989 nan 8.210 nan 0.000 0.429 51 G N -0.146 108.598 108.800 -0.094 0.000 3.820 51 G HA2 0.551 4.509 3.960 -0.003 0.000 0.293 51 G HA3 0.551 4.509 3.960 -0.003 0.000 0.293 51 G C 0.270 175.135 174.900 -0.059 0.000 1.152 51 G CA 0.193 45.256 45.100 -0.062 0.000 0.921 51 G HN 0.755 nan 8.290 nan 0.000 0.544 52 G N -0.458 108.259 108.800 -0.139 0.000 2.440 52 G HA2 0.126 4.084 3.960 -0.003 0.000 0.684 52 G HA3 0.126 4.084 3.960 -0.003 0.000 0.684 52 G C -0.659 174.148 174.900 -0.155 0.000 1.309 52 G CA -1.240 43.804 45.100 -0.092 0.000 0.931 52 G HN 0.238 nan 8.290 nan 0.000 0.612 53 F N 0.031 119.982 119.950 0.000 0.000 2.371 53 F HA 0.736 5.263 4.527 -0.001 0.000 0.329 53 F C 1.308 177.107 175.800 -0.000 0.000 1.107 53 F CA -0.302 57.699 58.000 0.001 0.000 1.137 53 F CB 1.247 40.249 39.000 0.004 0.000 1.214 53 F HN 0.614 nan 8.300 nan 0.000 0.536 54 I N -1.256 119.416 120.570 0.169 0.000 2.608 54 I HA 0.551 4.718 4.170 -0.003 0.000 0.295 54 I C -1.087 175.083 176.117 0.089 0.000 1.049 54 I CA -1.314 60.043 61.300 0.096 0.000 1.063 54 I CB 1.963 39.988 38.000 0.042 0.000 1.248 54 I HN 0.399 nan 8.210 nan 0.000 0.424 55 K N 4.796 125.232 120.400 0.059 0.000 2.447 55 K HA 0.415 4.733 4.320 -0.003 0.000 0.281 55 K C -0.305 176.301 176.600 0.009 0.000 1.031 55 K CA -0.225 56.084 56.287 0.037 0.000 1.019 55 K CB 0.938 33.450 32.500 0.021 0.000 0.918 55 K HN 0.582 nan 8.250 nan 0.000 0.476 56 V N 0.051 119.971 119.914 0.010 0.000 3.040 56 V HA 0.550 4.668 4.120 -0.003 0.000 0.312 56 V C -0.610 175.455 176.094 -0.048 0.000 1.115 56 V CA -1.341 60.948 62.300 -0.017 0.000 0.998 56 V CB 1.973 33.807 31.823 0.019 0.000 1.042 56 V HN 0.649 nan 8.190 nan 0.000 0.433 57 R N 1.751 122.183 120.500 -0.113 0.000 2.265 57 R HA 0.457 4.795 4.340 -0.003 0.000 0.319 57 R C -0.433 175.886 176.300 0.032 0.000 1.006 57 R CA -0.354 55.629 56.100 -0.196 0.000 0.880 57 R CB 1.428 31.392 30.300 -0.561 0.000 1.077 57 R HN 0.855 nan 8.270 nan 0.000 0.454 58 Q N 3.266 123.090 119.800 0.038 0.000 2.303 58 Q HA 0.217 4.555 4.340 -0.003 0.000 0.257 58 Q C -1.443 174.533 176.000 -0.041 0.000 0.941 58 Q CA -0.450 55.398 55.803 0.075 0.000 0.931 58 Q CB 0.851 29.635 28.738 0.077 0.000 1.215 58 Q HN 0.497 nan 8.270 nan 0.000 0.437 59 Y N 1.834 122.198 120.300 0.106 0.000 2.377 59 Y HA 0.342 4.889 4.550 -0.004 0.000 0.339 59 Y C -0.296 175.647 175.900 0.071 0.000 1.011 59 Y CA -0.859 57.305 58.100 0.106 0.000 1.093 59 Y CB 1.584 40.095 38.460 0.084 0.000 1.201 59 Y HN 0.574 nan 8.280 nan 0.000 0.455 60 D N 1.080 121.593 120.400 0.188 0.000 2.392 60 D HA 0.225 4.863 4.640 -0.003 0.000 0.246 60 D C -0.435 175.931 176.300 0.110 0.000 1.013 60 D CA -0.399 53.673 54.000 0.120 0.000 0.993 60 D CB 0.807 41.652 40.800 0.074 0.000 1.219 60 D HN 0.470 nan 8.370 nan 0.000 0.538 61 Q N -0.518 119.328 119.800 0.077 0.000 2.435 61 Q HA -0.185 4.153 4.340 -0.003 0.000 0.286 61 Q C -0.316 175.721 176.000 0.062 0.000 1.229 61 Q CA 0.691 56.530 55.803 0.061 0.000 0.884 61 Q CB -1.838 26.930 28.738 0.051 0.000 1.245 61 Q HN 0.390 nan 8.270 nan 0.000 0.488 62 I N 1.090 121.701 120.570 0.068 0.000 2.428 62 I HA 0.225 4.393 4.170 -0.003 0.000 0.289 62 I C 0.694 176.830 176.117 0.033 0.000 1.019 62 I CA -1.238 60.093 61.300 0.051 0.000 1.351 62 I CB 0.887 38.916 38.000 0.050 0.000 1.412 62 I HN 0.103 nan 8.210 nan 0.000 0.513 63 L N 7.828 129.064 121.223 0.022 0.000 2.265 63 L HA 0.484 4.821 4.340 -0.003 0.000 0.288 63 L C -0.179 176.697 176.870 0.011 0.000 1.058 63 L CA -0.121 54.729 54.840 0.017 0.000 0.809 63 L CB 0.386 42.454 42.059 0.015 0.000 1.179 63 L HN 0.329 nan 8.230 nan 0.000 0.429 64 I N 3.703 124.282 120.570 0.015 0.000 2.466 64 I HA 0.271 4.439 4.170 -0.003 0.000 0.289 64 I C -0.174 175.957 176.117 0.024 0.000 1.026 64 I CA -0.752 60.556 61.300 0.013 0.000 1.078 64 I CB 2.341 40.348 38.000 0.011 0.000 1.249 64 I HN 0.550 nan 8.210 nan 0.000 0.429 65 E N 7.163 127.377 120.200 0.022 0.000 2.089 65 E HA 0.442 4.790 4.350 -0.003 0.000 0.284 65 E C -1.221 175.404 176.600 0.041 0.000 1.023 65 E CA -0.358 56.062 56.400 0.035 0.000 0.819 65 E CB 0.811 30.524 29.700 0.023 0.000 1.076 65 E HN 0.452 nan 8.360 nan 0.000 0.396 66 I N 5.001 125.609 120.570 0.064 0.000 2.339 66 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 66 I C 0.008 176.176 176.117 0.086 0.000 0.994 66 I CA -0.698 60.633 61.300 0.051 0.000 1.191 66 I CB 1.463 39.480 38.000 0.027 0.000 1.343 66 I HN 0.784 nan 8.210 nan 0.000 0.458 67 C N 6.092 125.431 119.300 0.066 0.000 4.114 67 C HA -0.188 4.270 4.460 -0.003 0.000 0.300 67 C C 1.614 176.707 174.990 0.171 0.000 1.423 67 C CA 0.791 59.862 59.018 0.088 0.000 2.034 67 C CB -2.337 25.436 27.740 0.054 0.000 1.299 67 C HN 1.322 nan 8.230 nan 0.000 0.727 68 G N -0.435 108.435 108.800 0.116 0.000 2.205 68 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.261 68 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.261 68 G C -0.260 174.647 174.900 0.012 0.000 0.980 68 G CA 0.779 45.919 45.100 0.066 0.000 0.632 68 G HN 0.983 nan 8.290 nan 0.000 0.533 69 H N 0.572 119.644 119.070 0.003 0.000 2.488 69 H HA 0.619 5.174 4.556 -0.003 0.000 0.322 69 H C 0.286 175.616 175.328 0.003 0.000 1.078 69 H CA -0.282 55.768 56.048 0.003 0.000 1.260 69 H CB 1.149 30.913 29.762 0.004 0.000 1.425 69 H HN 0.199 nan 8.280 nan 0.000 0.471 70 K N 1.973 122.414 120.400 0.069 0.000 2.205 70 K HA 0.710 5.028 4.320 -0.003 0.000 0.279 70 K C -0.677 175.956 176.600 0.056 0.000 1.027 70 K CA -0.422 55.892 56.287 0.045 0.000 0.932 70 K CB 1.182 33.690 32.500 0.013 0.000 1.032 70 K HN 0.697 nan 8.250 nan 0.000 0.466 71 A N 3.127 125.973 122.820 0.045 0.000 2.594 71 A HA 0.754 5.072 4.320 -0.003 0.000 0.291 71 A C -1.453 176.149 177.584 0.031 0.000 1.105 71 A CA -0.747 51.314 52.037 0.040 0.000 0.694 71 A CB 0.964 19.989 19.000 0.042 0.000 1.291 71 A HN 0.616 nan 8.150 nan 0.000 0.410 72 I N -0.290 120.298 120.570 0.030 0.000 2.730 72 I HA 0.773 4.941 4.170 -0.003 0.000 0.298 72 I C 0.471 176.607 176.117 0.032 0.000 1.089 72 I CA 0.089 61.407 61.300 0.030 0.000 1.041 72 I CB 2.717 40.734 38.000 0.029 0.000 1.235 72 I HN 1.287 nan 8.210 nan 0.000 0.423 73 G N 1.846 110.669 108.800 0.038 0.000 2.324 73 G HA2 0.178 4.136 3.960 -0.003 0.000 0.293 73 G HA3 0.178 4.136 3.960 -0.003 0.000 0.293 73 G C -1.252 173.682 174.900 0.056 0.000 1.297 73 G CA -0.830 44.295 45.100 0.042 0.000 0.853 73 G HN 0.400 nan 8.290 nan 0.000 0.535 74 T N 0.498 115.087 114.554 0.059 0.000 2.829 74 T HA 0.435 4.782 4.350 -0.003 0.000 0.293 74 T C 0.206 174.953 174.700 0.077 0.000 0.970 74 T CA 0.319 62.465 62.100 0.077 0.000 1.168 74 T CB 0.593 69.501 68.868 0.066 0.000 0.911 74 T HN 0.692 nan 8.240 nan 0.000 0.535 75 V N 5.667 125.646 119.914 0.108 0.000 2.680 75 V HA 0.512 4.630 4.120 -0.003 0.000 0.309 75 V C -0.166 176.009 176.094 0.136 0.000 1.052 75 V CA -0.908 61.444 62.300 0.086 0.000 0.908 75 V CB 1.920 33.770 31.823 0.043 0.000 1.001 75 V HN 0.687 nan 8.190 nan 0.000 0.431 76 L N 4.396 125.673 121.223 0.089 0.000 2.322 76 L HA 0.665 5.003 4.340 -0.003 0.000 0.281 76 L C -0.714 176.189 176.870 0.055 0.000 1.014 76 L CA -0.731 54.169 54.840 0.100 0.000 0.815 76 L CB 1.992 44.090 42.059 0.065 0.000 1.247 76 L HN 0.337 nan 8.230 nan 0.000 0.421 77 V N 2.314 122.270 119.914 0.069 0.000 2.417 77 V HA 0.939 5.057 4.120 -0.003 0.000 0.291 77 V C 0.390 176.463 176.094 -0.035 0.000 1.024 77 V CA -0.163 62.130 62.300 -0.011 0.000 0.861 77 V CB 1.276 33.067 31.823 -0.054 0.000 0.985 77 V HN 0.973 nan 8.190 nan 0.000 0.436 78 G N 5.264 114.039 108.800 -0.042 0.000 2.428 78 G HA2 0.455 4.413 3.960 -0.003 0.000 0.304 78 G HA3 0.455 4.413 3.960 -0.003 0.000 0.304 78 G C -3.237 171.644 174.900 -0.033 0.000 1.303 78 G CA -0.626 44.448 45.100 -0.042 0.000 0.825 78 G HN 0.402 nan 8.290 nan 0.000 0.484 79 P HA 0.230 nan 4.420 nan 0.000 0.244 79 P C -0.157 177.134 177.300 -0.016 0.000 1.769 79 P CA 0.405 63.494 63.100 -0.019 0.000 1.102 79 P CB 0.234 31.926 31.700 -0.013 0.000 1.937 80 T N 2.096 116.639 114.554 -0.019 0.000 2.855 80 T HA 0.454 4.802 4.350 -0.003 0.000 0.281 80 T C -1.540 173.149 174.700 -0.018 0.000 1.007 80 T CA -2.305 59.784 62.100 -0.018 0.000 1.009 80 T CB 1.125 69.982 68.868 -0.019 0.000 0.983 80 T HN -0.089 nan 8.240 nan 0.000 0.455 81 P HA 0.030 nan 4.420 nan 0.000 0.216 81 P C 0.263 177.553 177.300 -0.016 0.000 1.150 81 P CA 0.868 63.958 63.100 -0.016 0.000 0.837 81 P CB -0.101 31.590 31.700 -0.016 0.000 0.786 82 V N -5.063 114.840 119.914 -0.017 0.000 3.114 82 V HA 0.507 4.625 4.120 -0.003 0.000 0.308 82 V C -1.018 175.066 176.094 -0.018 0.000 1.168 82 V CA -1.456 60.834 62.300 -0.017 0.000 1.015 82 V CB 1.880 33.694 31.823 -0.015 0.000 1.050 82 V HN -0.217 nan 8.190 nan 0.000 0.433 83 N N 2.383 121.072 118.700 -0.018 0.000 2.438 83 N HA 0.374 5.112 4.740 -0.003 0.000 0.267 83 N C -0.622 174.878 175.510 -0.016 0.000 1.222 83 N CA 0.392 53.431 53.050 -0.018 0.000 0.930 83 N CB 0.659 39.134 38.487 -0.019 0.000 1.083 83 N HN 0.711 nan 8.380 nan 0.000 0.476 84 I N 3.049 123.610 120.570 -0.015 0.000 2.336 84 I HA 0.242 4.410 4.170 -0.003 0.000 0.292 84 I C 0.147 176.258 176.117 -0.011 0.000 0.991 84 I CA -0.612 60.680 61.300 -0.014 0.000 1.227 84 I CB 1.210 39.201 38.000 -0.016 0.000 1.366 84 I HN 0.190 nan 8.210 nan 0.000 0.466 85 I N 5.766 126.329 120.570 -0.011 0.000 2.307 85 I HA 0.365 4.533 4.170 -0.003 0.000 0.289 85 I C 0.833 176.945 176.117 -0.009 0.000 1.021 85 I CA 0.048 61.343 61.300 -0.008 0.000 1.224 85 I CB 0.540 38.535 38.000 -0.010 0.000 1.376 85 I HN 0.646 nan 8.210 nan 0.000 0.470 86 G N 5.977 114.775 108.800 -0.004 0.000 2.532 86 G HA2 0.409 4.367 3.960 -0.003 0.000 0.291 86 G HA3 0.409 4.367 3.960 -0.003 0.000 0.291 86 G C 0.909 175.808 174.900 -0.003 0.000 1.349 86 G CA -0.465 44.632 45.100 -0.004 0.000 1.038 86 G HN 0.567 nan 8.290 nan 0.000 0.518 87 R N 0.200 120.699 120.500 -0.002 0.000 2.075 87 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 87 R C 2.467 178.770 176.300 0.003 0.000 1.126 87 R CA 1.332 57.431 56.100 -0.001 0.000 0.963 87 R CB -0.393 29.907 30.300 0.000 0.000 0.858 87 R HN 0.719 nan 8.270 nan 0.000 0.435 88 N N 1.491 120.196 118.700 0.008 0.000 2.187 88 N HA -0.245 4.493 4.740 -0.003 0.000 0.194 88 N C 1.401 176.919 175.510 0.014 0.000 1.002 88 N CA 1.704 54.762 53.050 0.014 0.000 0.882 88 N CB -0.201 38.298 38.487 0.019 0.000 1.003 88 N HN 0.343 nan 8.380 nan 0.000 0.443 89 L N -0.788 120.441 121.223 0.010 0.000 2.609 89 L HA 0.240 4.578 4.340 -0.003 0.000 0.230 89 L C 2.339 179.210 176.870 0.001 0.000 1.064 89 L CA -0.087 54.759 54.840 0.010 0.000 0.873 89 L CB 0.075 42.140 42.059 0.011 0.000 1.139 89 L HN -0.008 nan 8.230 nan 0.000 0.490 90 L N 0.138 121.358 121.223 -0.006 0.000 2.056 90 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 90 L C 2.773 179.632 176.870 -0.018 0.000 1.078 90 L CA 2.036 56.864 54.840 -0.019 0.000 0.749 90 L CB -0.704 41.342 42.059 -0.021 0.000 0.901 90 L HN 0.415 nan 8.230 nan 0.000 0.433 91 T N -3.422 111.127 114.554 -0.007 0.000 2.737 91 T HA -0.272 4.076 4.350 -0.003 0.000 0.269 91 T C 1.853 176.553 174.700 0.001 0.000 1.040 91 T CA 1.169 63.267 62.100 -0.004 0.000 1.142 91 T CB -0.291 68.578 68.868 0.002 0.000 0.861 91 T HN 0.246 nan 8.240 nan 0.000 0.456 92 Q N 1.572 121.376 119.800 0.007 0.000 2.084 92 Q HA 0.061 4.399 4.340 -0.003 0.000 0.202 92 Q C 2.513 178.533 176.000 0.034 0.000 0.978 92 Q CA 1.488 57.303 55.803 0.021 0.000 0.844 92 Q CB -0.591 28.162 28.738 0.026 0.000 0.898 92 Q HN 0.937 nan 8.270 nan 0.000 0.426 93 I N -3.173 117.405 120.570 0.012 0.000 3.680 93 I HA 0.306 4.474 4.170 -0.003 0.000 0.306 93 I C 0.832 176.909 176.117 -0.066 0.000 1.260 93 I CA 0.691 61.986 61.300 -0.009 0.000 1.201 93 I CB -0.445 37.486 38.000 -0.115 0.000 1.009 93 I HN 0.171 nan 8.210 nan 0.000 0.467 94 G N 1.026 109.813 108.800 -0.021 0.000 2.147 94 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.244 94 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.244 94 G C 0.279 175.154 174.900 -0.042 0.000 1.005 94 G CA 0.067 45.156 45.100 -0.017 0.000 0.713 94 G HN 0.625 nan 8.290 nan 0.000 0.515 95 C N 0.825 120.092 119.300 -0.055 0.000 2.593 95 C HA 0.825 5.283 4.460 -0.003 0.000 0.409 95 C C 0.916 175.888 174.990 -0.030 0.000 1.304 95 C CA 0.929 59.913 59.018 -0.056 0.000 2.007 95 C CB 0.701 28.403 27.740 -0.064 0.000 2.614 95 C HN 0.921 nan 8.230 nan 0.000 0.585 96 T N 5.258 119.797 114.554 -0.025 0.000 2.923 96 T HA 0.530 4.878 4.350 -0.003 0.000 0.311 96 T C -1.418 173.282 174.700 -0.000 0.000 1.183 96 T CA -0.555 61.537 62.100 -0.013 0.000 1.020 96 T CB 1.058 69.915 68.868 -0.017 0.000 1.165 96 T HN 0.637 nan 8.240 nan 0.000 0.482 97 L N 4.105 125.339 121.223 0.017 0.000 2.289 97 L HA 0.669 5.007 4.340 -0.003 0.000 0.285 97 L C -0.507 176.408 176.870 0.073 0.000 1.049 97 L CA -0.001 54.875 54.840 0.060 0.000 0.804 97 L CB 1.092 43.205 42.059 0.090 0.000 1.195 97 L HN 0.745 nan 8.230 nan 0.000 0.428 98 N N 3.961 122.734 118.700 0.121 0.000 2.249 98 N HA 0.783 5.521 4.740 -0.003 0.000 0.296 98 N C -1.372 174.275 175.510 0.228 0.000 1.051 98 N CA -0.362 52.729 53.050 0.067 0.000 0.815 98 N CB 1.678 40.177 38.487 0.021 0.000 1.487 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574