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 1hkf_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKAQVLQSVA GQTLTVRcQY PPTGSLYEKK GWcKEASALV cIRLVTSSKP DATA SEQUENCE RTMAWTSRFT IWDDPDAGFF TVTMTDLREE DSGHYWcRIY RPSDNSVSKS DATA SEQUENCE VRFYLVVS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.528 174.600 -0.120 0.000 1.055 5 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 5 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 6 K N 1.389 121.728 120.400 -0.102 0.000 2.237 6 K HA 0.493 4.813 4.320 0.000 0.000 0.283 6 K C 0.508 177.020 176.600 -0.146 0.000 1.080 6 K CA 0.056 56.281 56.287 -0.104 0.000 0.965 6 K CB -0.301 32.156 32.500 -0.072 0.000 1.098 6 K HN 0.798 nan 8.250 nan 0.000 0.434 7 A N 4.302 127.036 122.820 -0.143 0.000 2.565 7 A HA -0.034 4.286 4.320 0.000 0.000 0.237 7 A C -0.148 177.389 177.584 -0.080 0.000 1.053 7 A CA 0.278 52.233 52.037 -0.135 0.000 0.755 7 A CB 0.185 19.234 19.000 0.082 0.000 0.980 7 A HN 0.772 nan 8.150 nan 0.000 0.506 8 Q N 1.060 120.773 119.800 -0.144 0.000 2.267 8 Q HA 0.408 4.749 4.340 0.000 0.000 0.255 8 Q C -0.717 175.384 176.000 0.168 0.000 0.923 8 Q CA -0.518 55.276 55.803 -0.015 0.000 0.925 8 Q CB 1.680 30.375 28.738 -0.070 0.000 1.195 8 Q HN 0.545 nan 8.270 nan 0.000 0.417 9 V N 4.997 125.005 119.914 0.156 0.000 2.432 9 V HA 0.214 4.334 4.120 0.000 0.000 0.271 9 V C -0.054 176.137 176.094 0.162 0.000 1.046 9 V CA -0.111 62.304 62.300 0.191 0.000 0.945 9 V CB 0.362 32.275 31.823 0.151 0.000 0.992 9 V HN 0.577 nan 8.190 nan 0.000 0.471 10 L N 5.452 126.763 121.223 0.147 0.000 2.329 10 L HA 0.676 5.016 4.340 0.000 0.000 0.279 10 L C -0.351 176.531 176.870 0.020 0.000 1.014 10 L CA -0.417 54.464 54.840 0.069 0.000 0.814 10 L CB 1.846 43.923 42.059 0.031 0.000 1.257 10 L HN 0.654 nan 8.230 nan 0.000 0.424 11 Q N 2.095 121.898 119.800 0.005 0.000 2.305 11 Q HA 0.628 4.968 4.340 0.000 0.000 0.271 11 Q C -1.490 174.498 176.000 -0.020 0.000 1.046 11 Q CA -0.201 55.599 55.803 -0.005 0.000 0.798 11 Q CB 2.627 31.375 28.738 0.016 0.000 1.286 11 Q HN 0.676 nan 8.270 nan 0.000 0.435 12 S N 1.724 117.408 115.700 -0.026 0.000 2.843 12 S HA 0.806 5.276 4.470 0.000 0.000 0.301 12 S C -1.497 173.090 174.600 -0.022 0.000 1.206 12 S CA 0.016 58.198 58.200 -0.029 0.000 0.875 12 S CB 1.420 64.594 63.200 -0.043 0.000 1.248 12 S HN 0.803 nan 8.310 nan 0.000 0.555 13 V N -0.143 119.757 119.914 -0.023 0.000 3.001 13 V HA 0.997 5.117 4.120 0.000 0.000 0.314 13 V C 0.159 176.241 176.094 -0.020 0.000 1.099 13 V CA -0.692 61.598 62.300 -0.017 0.000 0.989 13 V CB 0.782 32.596 31.823 -0.014 0.000 1.040 13 V HN 1.282 nan 8.190 nan 0.000 0.434 14 A N 1.605 124.417 122.820 -0.014 0.000 2.561 14 A HA 0.512 4.833 4.320 0.000 0.000 0.234 14 A C 1.637 179.209 177.584 -0.020 0.000 1.055 14 A CA 0.979 53.007 52.037 -0.015 0.000 0.756 14 A CB -0.691 18.304 19.000 -0.008 0.000 0.986 14 A HN 2.886 nan 8.150 nan 0.000 0.505 15 G N 0.374 109.158 108.800 -0.026 0.000 2.320 15 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 15 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 15 G C 0.469 175.345 174.900 -0.040 0.000 1.033 15 G CA 0.504 45.585 45.100 -0.032 0.000 0.620 15 G HN 0.922 nan 8.290 nan 0.000 0.517 16 Q N 0.658 120.434 119.800 -0.040 0.000 2.500 16 Q HA 0.503 4.843 4.340 0.000 0.000 0.215 16 Q C -0.086 175.877 176.000 -0.062 0.000 1.062 16 Q CA 0.603 56.377 55.803 -0.048 0.000 0.996 16 Q CB 0.278 28.988 28.738 -0.045 0.000 1.239 16 Q HN 0.291 nan 8.270 nan 0.000 0.578 17 T N 1.379 115.891 114.554 -0.070 0.000 2.797 17 T HA 0.436 4.787 4.350 0.000 0.000 0.279 17 T C -0.785 173.856 174.700 -0.098 0.000 0.991 17 T CA -0.547 61.500 62.100 -0.088 0.000 0.979 17 T CB 0.738 69.553 68.868 -0.087 0.000 0.943 17 T HN 0.242 nan 8.240 nan 0.000 0.444 18 L N 3.625 124.776 121.223 -0.119 0.000 2.317 18 L HA 0.655 4.996 4.340 0.000 0.000 0.281 18 L C -0.266 176.485 176.870 -0.197 0.000 1.024 18 L CA 0.062 54.812 54.840 -0.151 0.000 0.810 18 L CB 1.557 43.517 42.059 -0.166 0.000 1.240 18 L HN 0.582 nan 8.230 nan 0.000 0.427 19 T N 4.446 118.879 114.554 -0.203 0.000 2.792 19 T HA 0.665 5.016 4.350 0.000 0.000 0.280 19 T C -0.904 173.615 174.700 -0.302 0.000 0.990 19 T CA -0.394 61.574 62.100 -0.221 0.000 0.960 19 T CB 1.374 70.154 68.868 -0.146 0.000 0.939 19 T HN 0.349 nan 8.240 nan 0.000 0.439 20 V N 4.237 123.902 119.914 -0.415 0.000 2.483 20 V HA 0.498 4.619 4.120 0.000 0.000 0.297 20 V C -0.047 175.809 176.094 -0.396 0.000 1.027 20 V CA -0.972 61.020 62.300 -0.515 0.000 0.855 20 V CB 1.779 33.055 31.823 -0.911 0.000 0.995 20 V HN 0.701 nan 8.190 nan 0.000 0.424 21 R N 2.606 122.933 120.500 -0.288 0.000 2.407 21 R HA 0.702 5.042 4.340 0.000 0.000 0.303 21 R C -1.169 174.997 176.300 -0.223 0.000 0.981 21 R CA -0.211 55.748 56.100 -0.234 0.000 0.905 21 R CB 1.463 31.596 30.300 -0.278 0.000 1.099 21 R HN 0.717 nan 8.270 nan 0.000 0.459 22 c N 3.622 122.023 118.600 -0.332 0.000 2.346 22 c HA 0.274 4.844 4.570 0.000 0.000 0.326 22 c C -0.169 173.925 174.090 0.007 0.000 1.224 22 c CA -0.795 55.410 56.329 -0.207 0.000 1.408 22 c CB 1.053 43.320 42.510 -0.404 0.000 2.089 22 c HN 0.827 nan 8.230 nan 0.000 0.456 23 Q N 2.669 122.519 119.800 0.083 0.000 2.199 23 Q HA 0.819 5.160 4.340 0.000 0.000 0.232 23 Q C -1.226 174.882 176.000 0.180 0.000 0.969 23 Q CA -0.350 55.505 55.803 0.085 0.000 0.925 23 Q CB 1.408 30.152 28.738 0.010 0.000 1.198 23 Q HN 0.789 nan 8.270 nan 0.000 0.494 24 Y N -3.562 116.843 120.300 0.175 0.000 2.604 24 Y HA 0.597 5.148 4.550 0.001 0.000 0.331 24 Y C -3.135 172.827 175.900 0.103 0.000 1.158 24 Y CA -2.653 55.527 58.100 0.133 0.000 1.056 24 Y CB 0.237 38.788 38.460 0.150 0.000 1.330 24 Y HN 0.627 nan 8.280 nan 0.000 0.457 25 P HA 0.372 nan 4.420 nan 0.000 0.276 25 P C -2.751 174.688 177.300 0.232 0.000 1.244 25 P CA -1.389 61.812 63.100 0.169 0.000 0.801 25 P CB 0.604 32.374 31.700 0.118 0.000 1.006 26 P HA 0.126 nan 4.420 nan 0.000 0.268 26 P C 0.259 177.625 177.300 0.109 0.000 1.204 26 P CA 0.170 63.355 63.100 0.143 0.000 0.768 26 P CB -0.027 31.728 31.700 0.093 0.000 0.842 27 T N -0.552 114.060 114.554 0.097 0.000 3.355 27 T HA 0.511 4.861 4.350 0.000 0.000 0.276 27 T C 0.881 175.611 174.700 0.050 0.000 1.003 27 T CA -0.017 62.116 62.100 0.054 0.000 0.943 27 T CB -0.650 68.229 68.868 0.018 0.000 1.158 27 T HN 0.666 nan 8.240 nan 0.000 0.513 28 G N 2.650 111.485 108.800 0.058 0.000 2.583 28 G HA2 -0.376 3.584 3.960 0.000 0.000 0.292 28 G HA3 -0.376 3.584 3.960 0.000 0.000 0.292 28 G C 1.190 176.124 174.900 0.057 0.000 1.203 28 G CA 0.877 46.007 45.100 0.051 0.000 0.987 28 G HN 1.414 nan 8.290 nan 0.000 0.554 29 S N -0.078 115.650 115.700 0.046 0.000 2.603 29 S HA 0.430 4.900 4.470 0.000 0.000 0.220 29 S C 1.103 175.738 174.600 0.059 0.000 0.967 29 S CA 0.609 58.838 58.200 0.048 0.000 0.920 29 S CB -0.067 63.152 63.200 0.033 0.000 0.773 29 S HN 0.643 nan 8.310 nan 0.000 0.529 30 L N 1.942 123.198 121.223 0.056 0.000 2.326 30 L HA 0.426 4.766 4.340 0.000 0.000 0.278 30 L C -0.580 176.340 176.870 0.084 0.000 1.092 30 L CA -0.869 54.005 54.840 0.057 0.000 0.810 30 L CB 0.966 43.040 42.059 0.025 0.000 1.153 30 L HN 0.352 nan 8.230 nan 0.000 0.439 31 Y N 3.075 123.354 120.300 -0.035 0.000 2.331 31 Y HA 0.241 4.791 4.550 0.000 0.000 0.338 31 Y C -0.165 175.690 175.900 -0.075 0.000 0.976 31 Y CA -0.622 57.443 58.100 -0.059 0.000 1.137 31 Y CB 1.050 39.473 38.460 -0.063 0.000 1.172 31 Y HN 0.512 nan 8.280 nan 0.000 0.478 32 E N 6.324 126.027 120.200 -0.827 0.000 2.146 32 E HA 0.182 4.532 4.350 0.000 0.000 0.282 32 E C -0.762 175.283 176.600 -0.925 0.000 0.989 32 E CA -0.769 55.229 56.400 -0.671 0.000 0.799 32 E CB 1.074 30.462 29.700 -0.520 0.000 1.088 32 E HN 0.558 nan 8.360 nan 0.000 0.397 33 K N 2.771 122.935 120.400 -0.393 0.000 2.414 33 K HA 0.087 4.407 4.320 0.000 0.000 0.272 33 K C -0.044 176.450 176.600 -0.175 0.000 0.993 33 K CA 0.126 56.304 56.287 -0.183 0.000 0.964 33 K CB 0.481 32.983 32.500 0.002 0.000 0.925 33 K HN 0.140 nan 8.250 nan 0.000 0.487 34 K N 1.257 121.509 120.400 -0.247 0.000 2.207 34 K HA 0.507 4.827 4.320 0.000 0.000 0.255 34 K C -0.065 176.459 176.600 -0.127 0.000 0.941 34 K CA -0.734 55.260 56.287 -0.488 0.000 0.825 34 K CB 2.102 33.870 32.500 -1.219 0.000 1.119 34 K HN 0.838 nan 8.250 nan 0.000 0.430 35 G N 0.673 109.538 108.800 0.108 0.000 2.660 35 G HA2 0.539 4.500 3.960 0.000 0.000 0.294 35 G HA3 0.539 4.500 3.960 0.000 0.000 0.294 35 G C -1.942 173.267 174.900 0.516 0.000 1.369 35 G CA -0.705 44.598 45.100 0.338 0.000 0.912 35 G HN 0.483 nan 8.290 nan 0.000 0.479 36 W N 1.270 122.716 121.300 0.244 0.000 2.781 36 W HA 0.510 5.171 4.660 0.001 0.000 0.333 36 W C -0.660 175.980 176.519 0.200 0.000 1.047 36 W CA -1.007 56.499 57.345 0.268 0.000 1.236 36 W CB 1.798 31.388 29.460 0.217 0.000 1.394 36 W HN 0.892 nan 8.180 nan 0.000 0.466 37 c N 3.434 121.988 118.600 -0.077 0.000 3.090 37 c HA 0.710 5.280 4.570 0.000 0.000 0.305 37 c C -0.863 173.036 174.090 -0.319 0.000 1.292 37 c CA -1.106 55.139 56.329 -0.140 0.000 1.482 37 c CB 1.863 44.371 42.510 -0.005 0.000 1.897 37 c HN 0.764 nan 8.230 nan 0.000 0.469 38 K N 0.899 121.088 120.400 -0.351 0.000 2.206 38 K HA 0.393 4.714 4.320 0.000 0.000 0.264 38 K C -0.235 176.198 176.600 -0.280 0.000 0.967 38 K CA 0.013 55.935 56.287 -0.607 0.000 0.844 38 K CB 0.924 32.987 32.500 -0.729 0.000 1.099 38 K HN 0.840 nan 8.250 nan 0.000 0.441 39 E N 2.160 122.255 120.200 -0.174 0.000 2.366 39 E HA -0.011 4.339 4.350 0.000 0.000 0.266 39 E C 0.099 176.674 176.600 -0.042 0.000 1.015 39 E CA -0.054 56.344 56.400 -0.004 0.000 0.906 39 E CB 1.106 30.878 29.700 0.121 0.000 0.979 39 E HN 0.723 nan 8.360 nan 0.000 0.443 40 A N 3.101 125.905 122.820 -0.025 0.000 2.085 40 A HA 0.108 4.428 4.320 0.000 0.000 0.208 40 A C 0.621 178.206 177.584 0.002 0.000 1.191 40 A CA 0.672 52.696 52.037 -0.020 0.000 0.799 40 A CB 0.447 19.430 19.000 -0.027 0.000 0.877 40 A HN 0.540 nan 8.150 nan 0.000 0.473 41 S N -3.382 112.322 115.700 0.007 0.000 2.672 41 S HA 0.582 5.052 4.470 0.000 0.000 0.271 41 S C 0.676 175.284 174.600 0.013 0.000 1.171 41 S CA 0.203 58.408 58.200 0.009 0.000 0.817 41 S CB 0.785 63.984 63.200 -0.002 0.000 1.150 41 S HN 1.106 nan 8.310 nan 0.000 0.478 42 A N -0.115 122.709 122.820 0.006 0.000 2.172 42 A HA 0.344 4.664 4.320 0.000 0.000 0.216 42 A C 1.291 178.870 177.584 -0.009 0.000 1.154 42 A CA 0.874 52.916 52.037 0.008 0.000 0.701 42 A CB -0.829 18.171 19.000 -0.001 0.000 0.789 42 A HN 0.787 nan 8.150 nan 0.000 0.465 43 L N -0.468 120.743 121.223 -0.021 0.000 3.333 43 L HA 0.255 4.595 4.340 0.000 0.000 0.299 43 L C -1.149 175.691 176.870 -0.051 0.000 1.256 43 L CA -0.160 54.654 54.840 -0.044 0.000 1.037 43 L CB 1.260 43.297 42.059 -0.038 0.000 1.423 43 L HN 0.019 nan 8.230 nan 0.000 0.605 44 V N -0.368 119.522 119.914 -0.040 0.000 2.569 44 V HA 0.290 4.410 4.120 0.000 0.000 0.301 44 V C -0.946 175.123 176.094 -0.042 0.000 1.044 44 V CA -0.709 61.565 62.300 -0.042 0.000 0.874 44 V CB 2.411 34.216 31.823 -0.029 0.000 1.002 44 V HN 0.179 nan 8.190 nan 0.000 0.424 45 c N 7.060 125.625 118.600 -0.059 0.000 2.344 45 c HA 0.586 5.156 4.570 0.000 0.000 0.326 45 c C 0.045 174.103 174.090 -0.053 0.000 1.201 45 c CA -0.540 55.756 56.329 -0.054 0.000 1.410 45 c CB -0.470 41.989 42.510 -0.086 0.000 2.070 45 c HN 0.824 nan 8.230 nan 0.000 0.445 46 I N 5.299 125.831 120.570 -0.065 0.000 2.452 46 I HA 0.174 4.344 4.170 0.000 0.000 0.287 46 I C 0.702 176.785 176.117 -0.057 0.000 1.079 46 I CA 0.073 61.339 61.300 -0.057 0.000 1.387 46 I CB 0.346 38.309 38.000 -0.062 0.000 1.404 46 I HN 0.597 nan 8.210 nan 0.000 0.522 47 R N 5.944 126.427 120.500 -0.028 0.000 2.449 47 R HA 0.149 4.489 4.340 0.000 0.000 0.296 47 R C 0.286 176.574 176.300 -0.021 0.000 1.047 47 R CA 0.439 56.538 56.100 -0.001 0.000 1.018 47 R CB 0.408 30.710 30.300 0.004 0.000 0.962 47 R HN 0.651 nan 8.270 nan 0.000 0.428 48 L N 3.207 124.411 121.223 -0.033 0.000 2.388 48 L HA 0.321 4.662 4.340 0.000 0.000 0.209 48 L C 0.150 177.013 176.870 -0.012 0.000 1.061 48 L CA 0.077 54.818 54.840 -0.165 0.000 0.834 48 L CB 0.353 42.124 42.059 -0.479 0.000 1.029 48 L HN 0.396 nan 8.230 nan 0.000 0.473 49 V N -0.929 119.057 119.914 0.120 0.000 3.098 49 V HA 0.509 4.630 4.120 0.000 0.000 0.294 49 V C -1.620 174.584 176.094 0.183 0.000 1.351 49 V CA -0.180 62.227 62.300 0.179 0.000 0.999 49 V CB 2.494 34.460 31.823 0.238 0.000 1.104 49 V HN 0.083 nan 8.190 nan 0.000 0.438 50 T N 3.457 118.094 114.554 0.139 0.000 2.952 50 T HA 0.446 4.796 4.350 0.000 0.000 0.305 50 T C -0.960 173.785 174.700 0.075 0.000 1.064 50 T CA -0.374 61.784 62.100 0.097 0.000 1.008 50 T CB 1.598 70.495 68.868 0.049 0.000 1.078 50 T HN 0.834 nan 8.240 nan 0.000 0.459 51 S N 1.226 116.946 115.700 0.033 0.000 2.420 51 S HA 0.379 4.849 4.470 0.000 0.000 0.313 51 S C 0.863 175.523 174.600 0.101 0.000 1.079 51 S CA -0.658 57.563 58.200 0.036 0.000 1.104 51 S CB 0.393 63.582 63.200 -0.017 0.000 0.969 51 S HN 0.618 nan 8.310 nan 0.000 0.471 52 S N 4.204 119.953 115.700 0.081 0.000 2.503 52 S HA 0.269 4.739 4.470 0.000 0.000 0.217 52 S C 0.218 174.844 174.600 0.043 0.000 0.999 52 S CA 0.256 58.520 58.200 0.107 0.000 0.914 52 S CB 0.153 63.372 63.200 0.033 0.000 0.782 52 S HN 0.659 nan 8.310 nan 0.000 0.520 53 K N 1.263 121.548 120.400 -0.191 0.000 2.508 53 K HA 0.376 4.696 4.320 0.000 0.000 0.260 53 K C -3.112 173.054 176.600 -0.724 0.000 0.949 53 K CA -2.324 53.606 56.287 -0.595 0.000 0.834 53 K CB 2.128 34.437 32.500 -0.318 0.000 1.365 53 K HN -0.096 nan 8.250 nan 0.000 0.437 54 P HA 0.040 nan 4.420 nan 0.000 0.269 54 P C -0.877 176.142 177.300 -0.468 0.000 1.209 54 P CA 0.133 62.881 63.100 -0.588 0.000 0.776 54 P CB 0.388 31.821 31.700 -0.445 0.000 0.876 55 R N -1.211 118.888 120.500 -0.668 0.000 3.322 55 R HA -0.117 4.223 4.340 0.000 0.000 0.253 55 R C 0.100 175.997 176.300 -0.671 0.000 0.987 55 R CA 0.960 56.420 56.100 -1.067 0.000 0.666 55 R CB -2.561 27.506 30.300 -0.388 0.000 1.072 55 R HN 0.703 nan 8.270 nan 0.000 0.447 56 T N -2.713 111.526 114.554 -0.524 0.000 2.888 56 T HA 0.576 4.926 4.350 0.000 0.000 0.284 56 T C 0.763 175.551 174.700 0.147 0.000 1.017 56 T CA -1.185 60.858 62.100 -0.096 0.000 1.022 56 T CB 1.645 70.464 68.868 -0.081 0.000 1.013 56 T HN 0.062 nan 8.240 nan 0.000 0.465 57 M N 2.369 122.142 119.600 0.288 0.000 3.596 57 M HA 0.249 4.729 4.480 0.000 0.000 0.219 57 M C 0.661 177.137 176.300 0.293 0.000 1.471 57 M CA -0.377 55.140 55.300 0.362 0.000 1.644 57 M CB -0.859 31.923 32.600 0.303 0.000 1.083 57 M HN 0.904 nan 8.290 nan 0.000 0.579 58 A N 1.438 124.404 122.820 0.245 0.000 2.639 58 A HA 0.067 4.387 4.320 0.000 0.000 0.295 58 A C 0.292 178.043 177.584 0.278 0.000 1.443 58 A CA -0.235 51.934 52.037 0.220 0.000 1.117 58 A CB -0.336 18.752 19.000 0.148 0.000 1.098 58 A HN 0.832 nan 8.150 nan 0.000 0.552 59 W N 2.493 123.861 121.300 0.112 0.000 1.622 59 W HA 0.323 4.983 4.660 0.000 0.000 0.567 59 W C 1.274 177.878 176.519 0.141 0.000 1.934 59 W CA 1.923 59.335 57.345 0.111 0.000 2.156 59 W CB 0.026 29.535 29.460 0.082 0.000 2.573 59 W HN 1.306 nan 8.180 nan 0.000 0.828 60 T N 0.025 114.879 114.554 0.500 0.000 4.025 60 T HA -0.012 4.339 4.350 0.000 0.000 0.370 60 T C -0.116 174.562 174.700 -0.037 0.000 0.759 60 T CA 0.782 63.102 62.100 0.366 0.000 2.034 60 T CB -1.866 67.191 68.868 0.316 0.000 1.813 60 T HN 1.825 nan 8.240 nan 0.000 0.895 61 S N 1.661 117.023 115.700 -0.564 0.000 3.820 61 S HA -0.328 4.142 4.470 0.000 0.000 0.628 61 S C 1.482 175.597 174.600 -0.808 0.000 2.302 61 S CA 1.900 59.736 58.200 -0.608 0.000 3.868 61 S CB -1.410 61.702 63.200 -0.146 0.000 0.241 61 S HN 1.356 nan 8.310 nan 0.000 0.946 62 R N 0.415 120.482 120.500 -0.721 0.000 2.293 62 R HA 0.102 4.442 4.340 0.000 0.000 0.219 62 R C 0.203 176.030 176.300 -0.788 0.000 1.091 62 R CA 1.361 56.983 56.100 -0.797 0.000 1.004 62 R CB -0.434 29.359 30.300 -0.845 0.000 0.865 62 R HN 0.329 nan 8.270 nan 0.000 0.469 63 F N 0.383 120.215 119.950 -0.198 0.000 2.443 63 F HA 0.413 4.940 4.527 0.000 0.000 0.335 63 F C 0.656 176.369 175.800 -0.145 0.000 1.104 63 F CA -1.028 56.902 58.000 -0.117 0.000 1.013 63 F CB 1.662 40.683 39.000 0.036 0.000 1.136 63 F HN -0.181 nan 8.300 nan 0.000 0.470 64 T N 0.025 114.618 114.554 0.065 0.000 2.864 64 T HA 0.843 5.193 4.350 0.000 0.000 0.299 64 T C -1.088 173.681 174.700 0.116 0.000 1.166 64 T CA -0.780 61.360 62.100 0.067 0.000 1.007 64 T CB 1.888 70.760 68.868 0.007 0.000 1.219 64 T HN 0.520 nan 8.240 nan 0.000 0.506 65 I N 0.969 121.647 120.570 0.179 0.000 2.686 65 I HA 0.513 4.684 4.170 0.000 0.000 0.295 65 I C -1.330 174.969 176.117 0.303 0.000 1.114 65 I CA -0.793 60.646 61.300 0.231 0.000 1.038 65 I CB 2.483 40.608 38.000 0.210 0.000 1.238 65 I HN 0.710 nan 8.210 nan 0.000 0.420 66 W N 6.879 128.268 121.300 0.148 0.000 2.538 66 W HA 0.443 5.104 4.660 0.000 0.000 0.322 66 W C -1.821 174.795 176.519 0.161 0.000 1.028 66 W CA -0.458 56.956 57.345 0.115 0.000 1.228 66 W CB 1.787 31.292 29.460 0.075 0.000 1.356 66 W HN 0.483 nan 8.180 nan 0.000 0.452 67 D N 4.414 124.507 120.400 -0.513 0.000 2.502 67 D HA 0.191 4.831 4.640 0.000 0.000 0.249 67 D C -1.573 174.440 176.300 -0.478 0.000 1.092 67 D CA -0.030 53.816 54.000 -0.257 0.000 0.839 67 D CB 1.657 42.429 40.800 -0.046 0.000 1.264 67 D HN 0.227 nan 8.370 nan 0.000 0.511 68 D N 4.020 124.261 120.400 -0.264 0.000 2.473 68 D HA 0.327 4.967 4.640 0.000 0.000 0.253 68 D C -2.084 174.195 176.300 -0.034 0.000 1.233 68 D CA -2.201 51.688 54.000 -0.185 0.000 0.908 68 D CB 2.288 43.024 40.800 -0.107 0.000 1.170 68 D HN 0.082 nan 8.370 nan 0.000 0.558 69 P HA -0.090 nan 4.420 nan 0.000 0.218 69 P C 0.654 178.000 177.300 0.077 0.000 1.148 69 P CA 0.813 64.038 63.100 0.208 0.000 0.822 69 P CB 0.402 32.249 31.700 0.244 0.000 0.784 70 D N -0.993 119.428 120.400 0.036 0.000 2.218 70 D HA -0.089 4.551 4.640 0.000 0.000 0.204 70 D C 1.803 178.101 176.300 -0.002 0.000 0.976 70 D CA 1.286 55.300 54.000 0.024 0.000 0.853 70 D CB -0.375 40.442 40.800 0.028 0.000 0.939 70 D HN 0.147 nan 8.370 nan 0.000 0.481 71 A N -0.351 122.428 122.820 -0.068 0.000 2.081 71 A HA 0.397 4.717 4.320 0.000 0.000 0.214 71 A C 1.840 179.381 177.584 -0.072 0.000 1.158 71 A CA 1.186 53.164 52.037 -0.098 0.000 0.724 71 A CB 0.052 18.855 19.000 -0.328 0.000 0.826 71 A HN 0.237 nan 8.150 nan 0.000 0.463 72 G N -1.720 106.962 108.800 -0.197 0.000 2.132 72 G HA2 -0.153 3.807 3.960 0.000 0.000 0.234 72 G HA3 -0.153 3.807 3.960 0.000 0.000 0.234 72 G C 0.027 174.613 174.900 -0.522 0.000 0.989 72 G CA 0.435 45.322 45.100 -0.356 0.000 0.676 72 G HN 1.704 nan 8.290 nan 0.000 0.522 73 F N -1.824 117.874 119.950 -0.421 0.000 2.741 73 F HA 0.768 5.295 4.527 0.000 0.000 0.311 73 F C -0.725 175.228 175.800 0.255 0.000 1.149 73 F CA -2.511 55.389 58.000 -0.167 0.000 0.930 73 F CB 0.482 39.415 39.000 -0.111 0.000 1.312 73 F HN 0.520 nan 8.300 nan 0.000 0.450 74 F N -0.875 119.312 119.950 0.395 0.000 2.579 74 F HA 0.937 5.465 4.527 0.000 0.000 0.324 74 F C -0.967 175.052 175.800 0.366 0.000 1.058 74 F CA -1.279 56.882 58.000 0.269 0.000 0.944 74 F CB 1.807 40.944 39.000 0.229 0.000 1.245 74 F HN 0.571 nan 8.300 nan 0.000 0.477 75 T N 2.186 116.990 114.554 0.416 0.000 2.840 75 T HA 0.556 4.906 4.350 0.000 0.000 0.287 75 T C -0.857 173.925 174.700 0.136 0.000 0.991 75 T CA -0.572 61.644 62.100 0.193 0.000 0.964 75 T CB 1.513 70.537 68.868 0.261 0.000 0.954 75 T HN 0.584 nan 8.240 nan 0.000 0.438 76 V N 3.615 123.459 119.914 -0.117 0.000 2.481 76 V HA 0.543 4.663 4.120 0.000 0.000 0.286 76 V C 0.361 176.277 176.094 -0.297 0.000 1.042 76 V CA -0.449 61.702 62.300 -0.249 0.000 0.928 76 V CB 1.673 33.033 31.823 -0.772 0.000 0.986 76 V HN 0.958 nan 8.190 nan 0.000 0.462 77 T N 6.223 120.665 114.554 -0.187 0.000 2.812 77 T HA 0.597 4.947 4.350 0.000 0.000 0.282 77 T C -0.428 174.189 174.700 -0.138 0.000 0.990 77 T CA -0.348 61.654 62.100 -0.163 0.000 0.960 77 T CB 1.138 69.949 68.868 -0.094 0.000 0.948 77 T HN 0.494 nan 8.240 nan 0.000 0.438 78 M N 3.530 123.044 119.600 -0.142 0.000 2.125 78 M HA 0.362 4.843 4.480 0.000 0.000 0.321 78 M C 0.253 176.468 176.300 -0.141 0.000 0.983 78 M CA -0.749 54.506 55.300 -0.074 0.000 0.934 78 M CB 1.774 34.389 32.600 0.026 0.000 1.542 78 M HN 0.731 nan 8.290 nan 0.000 0.424 79 T N -1.887 112.542 114.554 -0.209 0.000 2.944 79 T HA 0.419 4.769 4.350 0.000 0.000 0.284 79 T C 0.137 174.738 174.700 -0.165 0.000 1.010 79 T CA -0.544 61.452 62.100 -0.173 0.000 1.025 79 T CB 1.388 70.149 68.868 -0.178 0.000 1.079 79 T HN 0.785 nan 8.240 nan 0.000 0.516 80 D N 0.127 120.458 120.400 -0.115 0.000 2.705 80 D HA -0.147 4.493 4.640 0.000 0.000 0.240 80 D C -0.397 175.859 176.300 -0.072 0.000 1.137 80 D CA 0.252 54.198 54.000 -0.090 0.000 0.677 80 D CB -1.605 39.134 40.800 -0.102 0.000 1.049 80 D HN 0.686 nan 8.370 nan 0.000 0.427 81 L N 0.221 121.409 121.223 -0.057 0.000 2.514 81 L HA 0.177 4.517 4.340 0.000 0.000 0.280 81 L C 1.311 178.173 176.870 -0.013 0.000 1.223 81 L CA 0.560 55.384 54.840 -0.028 0.000 0.864 81 L CB 0.360 42.402 42.059 -0.029 0.000 1.118 81 L HN 0.110 nan 8.230 nan 0.000 0.494 82 R N 0.702 121.208 120.500 0.010 0.000 2.854 82 R HA 0.176 4.516 4.340 0.000 0.000 0.271 82 R C 0.654 176.970 176.300 0.027 0.000 0.996 82 R CA -0.732 55.378 56.100 0.016 0.000 0.961 82 R CB 1.154 31.469 30.300 0.025 0.000 1.182 82 R HN 0.580 nan 8.270 nan 0.000 0.479 83 E N 1.058 121.270 120.200 0.021 0.000 2.147 83 E HA -0.289 4.061 4.350 0.000 0.000 0.199 83 E C 0.297 176.916 176.600 0.032 0.000 1.005 83 E CA 1.752 58.164 56.400 0.020 0.000 0.810 83 E CB 0.296 30.007 29.700 0.018 0.000 0.736 83 E HN 0.510 nan 8.360 nan 0.000 0.460 84 E N 0.563 120.789 120.200 0.044 0.000 2.409 84 E HA -0.121 4.229 4.350 0.000 0.000 0.198 84 E C 1.095 177.747 176.600 0.087 0.000 1.024 84 E CA 0.804 57.238 56.400 0.056 0.000 0.861 84 E CB 0.060 29.795 29.700 0.059 0.000 0.788 84 E HN 0.302 nan 8.360 nan 0.000 0.521 85 D N -0.164 120.302 120.400 0.110 0.000 2.347 85 D HA 0.021 4.661 4.640 0.000 0.000 0.215 85 D C 0.117 176.537 176.300 0.200 0.000 0.976 85 D CA 0.308 54.428 54.000 0.201 0.000 0.884 85 D CB 0.058 40.973 40.800 0.192 0.000 0.915 85 D HN -0.037 nan 8.370 nan 0.000 0.526 86 S N -0.068 115.673 115.700 0.067 0.000 2.560 86 S HA 0.445 4.916 4.470 0.000 0.000 0.284 86 S C 0.755 175.307 174.600 -0.080 0.000 1.327 86 S CA 0.390 58.563 58.200 -0.045 0.000 1.055 86 S CB 1.160 64.315 63.200 -0.075 0.000 0.868 86 S HN 0.456 nan 8.310 nan 0.000 0.506 87 G N 1.938 110.553 108.800 -0.309 0.000 2.362 87 G HA2 0.169 4.129 3.960 0.000 0.000 0.288 87 G HA3 0.169 4.129 3.960 0.000 0.000 0.288 87 G C -1.812 172.891 174.900 -0.327 0.000 1.305 87 G CA -1.032 43.897 45.100 -0.285 0.000 0.910 87 G HN 0.703 nan 8.290 nan 0.000 0.518 88 H N -0.796 118.251 119.070 -0.038 0.000 2.473 88 H HA 0.700 5.256 4.556 0.000 0.000 0.327 88 H C -0.791 174.370 175.328 -0.277 0.000 1.105 88 H CA 0.298 56.356 56.048 0.018 0.000 1.280 88 H CB 1.271 31.063 29.762 0.050 0.000 1.450 88 H HN 0.477 nan 8.280 nan 0.000 0.492 89 Y N 0.714 120.958 120.300 -0.095 0.000 2.609 89 Y HA 0.365 4.915 4.550 0.001 0.000 0.342 89 Y C -1.201 174.513 175.900 -0.309 0.000 1.058 89 Y CA -0.997 56.886 58.100 -0.363 0.000 1.055 89 Y CB 1.565 39.494 38.460 -0.885 0.000 1.292 89 Y HN 0.595 nan 8.280 nan 0.000 0.476 90 W N 0.829 122.006 121.300 -0.205 0.000 2.998 90 W HA 0.590 5.250 4.660 0.000 0.000 0.335 90 W C -1.215 175.429 176.519 0.209 0.000 1.110 90 W CA -1.084 56.305 57.345 0.073 0.000 1.230 90 W CB 1.501 30.985 29.460 0.040 0.000 1.405 90 W HN 0.722 nan 8.180 nan 0.000 0.493 91 c N 1.847 120.940 118.600 0.821 0.000 2.307 91 c HA 0.890 5.461 4.570 0.000 0.000 0.340 91 c C 0.024 174.480 174.090 0.609 0.000 1.275 91 c CA -0.976 55.899 56.329 0.909 0.000 1.811 91 c CB 0.245 43.281 42.510 0.876 0.000 2.372 91 c HN 0.783 nan 8.230 nan 0.000 0.531 92 R N 2.675 123.424 120.500 0.415 0.000 2.803 92 R HA 0.799 5.139 4.340 0.000 0.000 0.276 92 R C -1.020 175.134 176.300 -0.243 0.000 0.978 92 R CA -0.693 55.400 56.100 -0.012 0.000 0.939 92 R CB 1.912 32.031 30.300 -0.302 0.000 1.179 92 R HN 0.778 nan 8.270 nan 0.000 0.472 93 I N 2.629 122.944 120.570 -0.425 0.000 2.447 93 I HA 0.318 4.489 4.170 0.000 0.000 0.287 93 I C -1.171 174.621 176.117 -0.542 0.000 1.023 93 I CA -0.816 60.241 61.300 -0.406 0.000 1.083 93 I CB 1.358 39.231 38.000 -0.211 0.000 1.245 93 I HN 0.442 nan 8.210 nan 0.000 0.434 94 Y N 4.828 125.029 120.300 -0.165 0.000 2.341 94 Y HA 0.499 5.049 4.550 0.001 0.000 0.337 94 Y C 0.486 176.295 175.900 -0.152 0.000 1.014 94 Y CA -0.804 57.215 58.100 -0.134 0.000 1.111 94 Y CB 1.125 39.515 38.460 -0.116 0.000 1.194 94 Y HN 0.366 nan 8.280 nan 0.000 0.462 95 R N 3.854 124.371 120.500 0.029 0.000 2.539 95 R HA 0.138 4.478 4.340 0.000 0.000 0.275 95 R C -1.852 174.447 176.300 -0.002 0.000 1.077 95 R CA -1.444 54.646 56.100 -0.016 0.000 1.097 95 R CB 0.386 30.677 30.300 -0.016 0.000 1.018 95 R HN 0.429 nan 8.270 nan 0.000 0.483 96 P HA -0.228 nan 4.420 nan 0.000 0.213 96 P C 1.477 178.775 177.300 -0.003 0.000 1.170 96 P CA 1.560 64.656 63.100 -0.006 0.000 0.898 96 P CB 0.024 31.723 31.700 -0.001 0.000 0.787 97 S N 0.342 116.040 115.700 -0.003 0.000 2.393 97 S HA -0.243 4.227 4.470 0.000 0.000 0.234 97 S C 1.325 175.923 174.600 -0.003 0.000 1.064 97 S CA 2.275 60.474 58.200 -0.003 0.000 1.088 97 S CB -1.256 61.942 63.200 -0.003 0.000 0.939 97 S HN 0.299 nan 8.310 nan 0.000 0.448 98 D N -1.651 118.749 120.400 -0.001 0.000 2.567 98 D HA 0.165 4.805 4.640 0.000 0.000 0.268 98 D C 0.279 176.582 176.300 0.006 0.000 1.448 98 D CA 0.187 54.186 54.000 -0.001 0.000 0.811 98 D CB -1.474 39.325 40.800 -0.003 0.000 1.192 98 D HN 0.402 nan 8.370 nan 0.000 0.488 99 N N 0.195 118.908 118.700 0.022 0.000 2.782 99 N HA -0.195 4.545 4.740 0.000 0.000 0.251 99 N C -0.739 174.845 175.510 0.124 0.000 1.101 99 N CA 1.035 54.120 53.050 0.057 0.000 0.764 99 N CB -1.432 37.043 38.487 -0.021 0.000 1.122 99 N HN 0.531 nan 8.380 nan 0.000 0.561 100 S N -1.827 113.915 115.700 0.070 0.000 2.617 100 S HA 0.591 5.062 4.470 0.000 0.000 0.269 100 S C 0.409 175.021 174.600 0.019 0.000 1.292 100 S CA -0.683 57.542 58.200 0.042 0.000 1.010 100 S CB 2.012 65.214 63.200 0.002 0.000 0.944 100 S HN 0.130 nan 8.310 nan 0.000 0.536 101 V N 3.110 122.995 119.914 -0.048 0.000 2.432 101 V HA 0.248 4.368 4.120 0.000 0.000 0.271 101 V C 1.376 177.399 176.094 -0.119 0.000 1.046 101 V CA 0.178 62.377 62.300 -0.167 0.000 0.945 101 V CB 0.577 32.263 31.823 -0.228 0.000 0.992 101 V HN 1.137 nan 8.190 nan 0.000 0.471 102 S N 3.406 119.032 115.700 -0.123 0.000 2.503 102 S HA 0.211 4.681 4.470 0.000 0.000 0.217 102 S C 0.451 175.031 174.600 -0.033 0.000 0.999 102 S CA -0.047 58.114 58.200 -0.065 0.000 0.914 102 S CB 0.162 63.327 63.200 -0.059 0.000 0.782 102 S HN 0.691 nan 8.310 nan 0.000 0.520 103 K N 0.838 121.212 120.400 -0.044 0.000 2.572 103 K HA 0.476 4.796 4.320 0.000 0.000 0.263 103 K C -1.901 174.731 176.600 0.053 0.000 0.932 103 K CA -0.111 56.197 56.287 0.036 0.000 0.838 103 K CB 1.751 34.309 32.500 0.097 0.000 1.366 103 K HN 0.235 nan 8.250 nan 0.000 0.425 104 S N 0.970 116.753 115.700 0.139 0.000 2.533 104 S HA 0.678 5.148 4.470 0.000 0.000 0.271 104 S C -1.472 173.358 174.600 0.383 0.000 1.143 104 S CA -0.777 57.587 58.200 0.272 0.000 0.891 104 S CB 1.755 65.054 63.200 0.166 0.000 1.105 104 S HN 0.252 nan 8.310 nan 0.000 0.468 105 V N 2.519 122.682 119.914 0.415 0.000 2.588 105 V HA 0.605 4.726 4.120 0.000 0.000 0.304 105 V C 0.022 175.987 176.094 -0.214 0.000 1.042 105 V CA -0.731 61.601 62.300 0.053 0.000 0.877 105 V CB 1.818 33.629 31.823 -0.021 0.000 0.996 105 V HN 0.983 nan 8.190 nan 0.000 0.425 106 R N 2.914 122.930 120.500 -0.807 0.000 2.368 106 R HA 0.703 5.044 4.340 0.000 0.000 0.302 106 R C -1.725 174.075 176.300 -0.832 0.000 1.002 106 R CA -0.260 55.112 56.100 -1.213 0.000 0.929 106 R CB 0.993 30.334 30.300 -1.598 0.000 1.073 106 R HN 0.575 nan 8.270 nan 0.000 0.464 107 F N 2.270 122.098 119.950 -0.203 0.000 2.588 107 F HA 0.326 4.853 4.527 0.000 0.000 0.314 107 F C -0.941 174.939 175.800 0.134 0.000 1.069 107 F CA -0.842 57.178 58.000 0.033 0.000 0.931 107 F CB 1.500 40.591 39.000 0.152 0.000 1.260 107 F HN 0.387 nan 8.300 nan 0.000 0.465 108 Y N 3.313 123.725 120.300 0.186 0.000 2.345 108 Y HA 0.613 5.163 4.550 0.000 0.000 0.331 108 Y C -1.396 174.549 175.900 0.076 0.000 0.959 108 Y CA -1.318 56.776 58.100 -0.011 0.000 1.204 108 Y CB 1.181 39.561 38.460 -0.134 0.000 1.135 108 Y HN 0.516 nan 8.280 nan 0.000 0.477 109 L N 7.172 128.202 121.223 -0.321 0.000 2.276 109 L HA 0.624 4.964 4.340 0.000 0.000 0.286 109 L C -1.342 175.290 176.870 -0.396 0.000 1.061 109 L CA -0.409 54.301 54.840 -0.217 0.000 0.807 109 L CB 1.012 43.011 42.059 -0.101 0.000 1.177 109 L HN 0.430 nan 8.230 nan 0.000 0.429 110 V N 6.366 126.157 119.914 -0.205 0.000 2.350 110 V HA 0.437 4.557 4.120 0.000 0.000 0.285 110 V C -0.416 175.641 176.094 -0.062 0.000 1.014 110 V CA -0.626 61.593 62.300 -0.134 0.000 0.831 110 V CB 1.608 33.421 31.823 -0.016 0.000 1.000 110 V HN 0.512 nan 8.190 nan 0.000 0.433 111 V N 5.046 124.930 119.914 -0.049 0.000 2.384 111 V HA 0.660 4.780 4.120 0.000 0.000 0.287 111 V C 0.309 176.398 176.094 -0.008 0.000 1.020 111 V CA -0.155 62.130 62.300 -0.024 0.000 0.850 111 V CB 1.724 33.538 31.823 -0.014 0.000 0.987 111 V HN 0.986 nan 8.190 nan 0.000 0.436 112 S N 0.000 115.697 115.700 -0.004 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.201 58.200 0.002 0.000 1.107 112 S CB 0.000 63.205 63.200 0.008 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517