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 1qfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVXXGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE SXSNRWLDVK GTTVTVTT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.553 174.700 -0.246 0.000 1.109 1 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 1 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 2 W N 1.306 122.433 121.300 -0.288 0.000 2.272 2 W HA 0.641 5.301 4.660 0.001 0.000 0.318 2 W C 0.966 177.031 176.519 -0.756 0.000 1.255 2 W CA 1.030 57.997 57.345 -0.631 0.000 1.200 2 W CB 1.281 30.000 29.460 -1.234 0.000 1.170 2 W HN 1.036 nan 8.180 nan 0.000 0.549 3 G N 0.138 108.730 108.800 -0.346 0.000 2.338 3 G HA2 0.451 4.411 3.960 0.001 0.000 0.295 3 G HA3 0.451 4.411 3.960 0.001 0.000 0.295 3 G C -2.359 172.683 174.900 0.237 0.000 1.461 3 G CA -0.936 44.131 45.100 -0.054 0.000 0.817 3 G HN 0.359 nan 8.290 nan 0.000 0.556 4 V N 0.144 120.260 119.914 0.337 0.000 2.686 4 V HA 0.762 4.883 4.120 0.001 0.000 0.306 4 V C -0.189 176.050 176.094 0.241 0.000 1.065 4 V CA -0.708 61.809 62.300 0.362 0.000 0.894 4 V CB 1.858 33.960 31.823 0.464 0.000 1.004 4 V HN 1.021 nan 8.190 nan 0.000 0.424 5 S N 3.358 119.165 115.700 0.179 0.000 2.498 5 S HA 0.863 5.333 4.470 0.001 0.000 0.317 5 S C -0.459 174.220 174.600 0.132 0.000 1.090 5 S CA -0.099 58.180 58.200 0.131 0.000 1.089 5 S CB 0.927 64.173 63.200 0.077 0.000 0.997 5 S HN 1.180 nan 8.310 nan 0.000 0.470 6 S N 4.427 120.212 115.700 0.141 0.000 2.565 6 S HA 0.691 5.161 4.470 0.001 0.000 0.269 6 S C -3.257 171.417 174.600 0.123 0.000 1.153 6 S CA -1.239 57.048 58.200 0.144 0.000 0.835 6 S CB 0.861 64.194 63.200 0.221 0.000 1.122 6 S HN 0.575 nan 8.310 nan 0.000 0.462 7 P HA 0.221 nan 4.420 nan 0.000 0.269 7 P C 0.188 177.551 177.300 0.104 0.000 1.209 7 P CA -0.321 62.830 63.100 0.084 0.000 0.776 7 P CB 0.885 32.622 31.700 0.062 0.000 0.876 8 K N 1.608 122.063 120.400 0.092 0.000 2.057 8 K HA -0.044 4.276 4.320 0.001 0.000 0.206 8 K C 0.375 177.036 176.600 0.102 0.000 1.050 8 K CA 1.011 57.357 56.287 0.099 0.000 0.935 8 K CB 0.159 32.707 32.500 0.080 0.000 0.715 8 K HN 0.477 nan 8.250 nan 0.000 0.439 9 N N -0.443 118.308 118.700 0.084 0.000 2.284 9 N HA 0.308 5.048 4.740 0.001 0.000 0.289 9 N C -1.671 173.877 175.510 0.064 0.000 1.179 9 N CA -0.572 52.527 53.050 0.082 0.000 0.774 9 N CB 2.575 41.104 38.487 0.071 0.000 1.548 9 N HN -0.207 nan 8.380 nan 0.000 0.473 10 V N 0.963 120.913 119.914 0.059 0.000 2.971 10 V HA 0.366 4.487 4.120 0.001 0.000 0.309 10 V C -0.978 175.137 176.094 0.035 0.000 1.130 10 V CA -0.838 61.483 62.300 0.034 0.000 0.964 10 V CB 2.534 34.363 31.823 0.010 0.000 1.029 10 V HN 0.476 nan 8.190 nan 0.000 0.427 11 Q N 1.688 121.502 119.800 0.023 0.000 2.274 11 Q HA 0.775 5.115 4.340 0.001 0.000 0.260 11 Q C 0.030 176.037 176.000 0.012 0.000 0.974 11 Q CA -0.361 55.457 55.803 0.025 0.000 0.876 11 Q CB 2.473 31.225 28.738 0.023 0.000 1.297 11 Q HN 1.009 nan 8.270 nan 0.000 0.446 12 G N 0.739 109.548 108.800 0.016 0.000 2.694 12 G HA2 0.732 4.693 3.960 0.001 0.000 0.290 12 G HA3 0.732 4.693 3.960 0.001 0.000 0.290 12 G C -1.329 173.577 174.900 0.010 0.000 1.386 12 G CA -0.643 44.459 45.100 0.004 0.000 0.872 12 G HN 0.370 nan 8.290 nan 0.000 0.475 13 L N 0.628 121.853 121.223 0.004 0.000 2.346 13 L HA 0.500 4.840 4.340 0.001 0.000 0.274 13 L C 0.825 177.698 176.870 0.004 0.000 1.007 13 L CA -0.938 53.906 54.840 0.006 0.000 0.818 13 L CB 2.066 44.127 42.059 0.003 0.000 1.284 13 L HN 0.566 nan 8.230 nan 0.000 0.424 14 S N 1.280 116.984 115.700 0.007 0.000 2.563 14 S HA 0.235 4.705 4.470 0.001 0.000 0.294 14 S C 1.180 175.779 174.600 -0.002 0.000 1.279 14 S CA 1.055 59.258 58.200 0.004 0.000 1.069 14 S CB 0.106 63.309 63.200 0.005 0.000 0.828 14 S HN 1.025 nan 8.310 nan 0.000 0.497 15 G N 3.047 111.843 108.800 -0.006 0.000 2.267 15 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 15 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 15 G C 0.500 175.394 174.900 -0.010 0.000 0.998 15 G CA 0.577 45.672 45.100 -0.009 0.000 0.620 15 G HN 1.028 nan 8.290 nan 0.000 0.529 16 S N -0.757 114.937 115.700 -0.010 0.000 2.623 16 S HA 0.724 5.195 4.470 0.001 0.000 0.278 16 S C 0.962 175.551 174.600 -0.019 0.000 1.148 16 S CA 0.435 58.627 58.200 -0.013 0.000 1.028 16 S CB 0.657 63.850 63.200 -0.011 0.000 1.145 16 S HN 1.589 nan 8.310 nan 0.000 0.523 17 C N 0.626 119.911 119.300 -0.025 0.000 2.771 17 C HA 0.956 5.417 4.460 0.001 0.000 0.333 17 C C -1.020 173.940 174.990 -0.049 0.000 1.267 17 C CA -0.980 58.015 59.018 -0.037 0.000 1.721 17 C CB 0.369 28.087 27.740 -0.037 0.000 2.222 17 C HN 0.704 nan 8.230 nan 0.000 0.485 18 L N 1.103 122.281 121.223 -0.076 0.000 2.493 18 L HA 0.679 5.020 4.340 0.001 0.000 0.265 18 L C -1.284 175.510 176.870 -0.127 0.000 0.954 18 L CA -0.573 54.211 54.840 -0.094 0.000 0.844 18 L CB 1.755 43.748 42.059 -0.110 0.000 1.302 18 L HN 0.945 nan 8.230 nan 0.000 0.405 19 L N 5.823 126.982 121.223 -0.107 0.000 2.316 19 L HA 0.562 4.903 4.340 0.001 0.000 0.280 19 L C -0.805 175.993 176.870 -0.119 0.000 1.006 19 L CA -0.450 54.319 54.840 -0.119 0.000 0.836 19 L CB 1.171 43.184 42.059 -0.077 0.000 1.221 19 L HN 0.588 nan 8.230 nan 0.000 0.418 20 I N 7.461 127.924 120.570 -0.178 0.000 2.301 20 I HA 0.233 4.404 4.170 0.001 0.000 0.292 20 I C -1.838 174.244 176.117 -0.058 0.000 1.046 20 I CA -1.801 59.417 61.300 -0.136 0.000 1.282 20 I CB 1.025 38.880 38.000 -0.242 0.000 1.409 20 I HN 0.366 nan 8.210 nan 0.000 0.484 21 P HA 0.010 nan 4.420 nan 0.000 0.268 21 P C -0.766 176.578 177.300 0.072 0.000 1.204 21 P CA -0.154 62.958 63.100 0.020 0.000 0.768 21 P CB 1.301 33.011 31.700 0.016 0.000 0.842 22 c N 5.092 123.737 118.600 0.075 0.000 2.811 22 c HA 0.658 5.229 4.570 0.001 0.000 0.352 22 c C -1.084 173.039 174.090 0.056 0.000 1.098 22 c CA -0.457 55.935 56.329 0.105 0.000 1.295 22 c CB 0.020 42.641 42.510 0.184 0.000 1.758 22 c HN 0.530 nan 8.230 nan 0.000 0.488 23 I N 5.895 126.502 120.570 0.062 0.000 2.582 23 I HA 0.639 4.810 4.170 0.001 0.000 0.292 23 I C -0.497 175.669 176.117 0.082 0.000 1.066 23 I CA -0.403 60.900 61.300 0.005 0.000 1.053 23 I CB 1.778 39.748 38.000 -0.050 0.000 1.241 23 I HN 0.708 nan 8.210 nan 0.000 0.421 24 F N 3.294 123.188 119.950 -0.092 0.000 2.611 24 F HA 0.915 5.442 4.527 0.001 0.000 0.324 24 F C -0.468 175.235 175.800 -0.163 0.000 1.061 24 F CA -0.826 57.124 58.000 -0.084 0.000 0.954 24 F CB 1.689 40.605 39.000 -0.140 0.000 1.301 24 F HN 0.416 nan 8.300 nan 0.000 0.482 25 S N 0.405 116.123 115.700 0.029 0.000 2.579 25 S HA 0.827 5.297 4.470 0.001 0.000 0.272 25 S C -1.710 172.865 174.600 -0.041 0.000 1.141 25 S CA -0.754 57.325 58.200 -0.201 0.000 0.843 25 S CB 1.819 64.874 63.200 -0.243 0.000 1.122 25 S HN 1.323 nan 8.310 nan 0.000 0.468 26 Y N -2.667 117.425 120.300 -0.347 0.000 2.609 26 Y HA 0.840 5.391 4.550 0.001 0.000 0.336 26 Y C -3.463 172.045 175.900 -0.653 0.000 1.129 26 Y CA -2.681 54.952 58.100 -0.779 0.000 1.040 26 Y CB -0.230 37.752 38.460 -0.795 0.000 1.310 26 Y HN 0.476 nan 8.280 nan 0.000 0.460 27 P HA 0.175 nan 4.420 nan 0.000 0.268 27 P C 0.259 177.432 177.300 -0.211 0.000 1.208 27 P CA 0.549 63.438 63.100 -0.353 0.000 0.777 27 P CB 1.007 32.559 31.700 -0.247 0.000 0.875 28 A N 2.413 125.126 122.820 -0.178 0.000 2.121 28 A HA -0.144 4.176 4.320 0.001 0.000 0.218 28 A C 1.414 178.977 177.584 -0.034 0.000 1.154 28 A CA 1.546 53.510 52.037 -0.122 0.000 0.679 28 A CB -0.939 17.990 19.000 -0.119 0.000 0.795 28 A HN 0.650 nan 8.150 nan 0.000 0.458 29 D N -0.805 119.585 120.400 -0.016 0.000 2.340 29 D HA 0.073 4.714 4.640 0.001 0.000 0.220 29 D C 0.172 176.507 176.300 0.058 0.000 1.039 29 D CA 0.007 54.020 54.000 0.022 0.000 0.866 29 D CB -0.572 40.243 40.800 0.025 0.000 0.913 29 D HN 0.103 nan 8.370 nan 0.000 0.523 30 V N 3.115 123.077 119.914 0.081 0.000 2.508 30 V HA 0.224 4.344 4.120 0.001 0.000 0.281 30 V C -1.787 174.370 176.094 0.105 0.000 1.041 30 V CA -1.213 61.154 62.300 0.112 0.000 1.016 30 V CB 0.927 32.820 31.823 0.116 0.000 0.984 30 V HN 0.176 nan 8.190 nan 0.000 0.478 31 P HA 0.351 nan 4.420 nan 0.000 0.280 31 P C -0.686 176.646 177.300 0.055 0.000 1.244 31 P CA 0.007 63.147 63.100 0.066 0.000 0.784 31 P CB 1.627 33.361 31.700 0.055 0.000 0.913 36 I N 1.433 122.046 120.570 0.071 0.000 2.378 36 I HA 0.356 4.527 4.170 0.001 0.000 0.291 36 I C 0.196 176.343 176.117 0.050 0.000 0.992 36 I CA -0.664 60.677 61.300 0.069 0.000 1.154 36 I CB 2.304 40.368 38.000 0.108 0.000 1.315 36 I HN 0.332 nan 8.210 nan 0.000 0.448 37 T N 5.571 120.132 114.554 0.013 0.000 2.780 37 T HA 0.502 4.853 4.350 0.001 0.000 0.294 37 T C 0.098 174.728 174.700 -0.117 0.000 0.949 37 T CA -0.428 61.647 62.100 -0.041 0.000 1.074 37 T CB 1.000 69.830 68.868 -0.065 0.000 0.910 37 T HN 0.660 nan 8.240 nan 0.000 0.501 38 A N 4.321 127.084 122.820 -0.096 0.000 2.304 38 A HA 0.807 5.127 4.320 0.001 0.000 0.323 38 A C -0.410 177.038 177.584 -0.226 0.000 1.195 38 A CA -0.734 51.253 52.037 -0.084 0.000 0.826 38 A CB 0.311 19.458 19.000 0.245 0.000 1.184 38 A HN 0.867 nan 8.150 nan 0.000 0.496 39 I N 1.055 121.368 120.570 -0.428 0.000 2.534 39 I HA 0.324 4.495 4.170 0.001 0.000 0.288 39 I C -1.446 174.458 176.117 -0.355 0.000 1.077 39 I CA -0.144 60.887 61.300 -0.448 0.000 1.051 39 I CB 1.969 39.572 38.000 -0.661 0.000 1.234 39 I HN 0.763 nan 8.210 nan 0.000 0.425 40 W N 5.142 126.340 121.300 -0.170 0.000 2.475 40 W HA 0.556 5.217 4.660 0.001 0.000 0.317 40 W C -0.782 175.640 176.519 -0.163 0.000 1.046 40 W CA -0.309 57.039 57.345 0.005 0.000 1.215 40 W CB 1.415 30.955 29.460 0.132 0.000 1.335 40 W HN 0.271 nan 8.180 nan 0.000 0.471 41 Y N 2.125 122.642 120.300 0.362 0.000 2.457 41 Y HA 0.362 4.913 4.550 0.001 0.000 0.333 41 Y C -0.557 175.450 175.900 0.178 0.000 1.119 41 Y CA -1.217 57.028 58.100 0.241 0.000 1.143 41 Y CB 1.257 39.869 38.460 0.253 0.000 1.230 41 Y HN 0.304 nan 8.280 nan 0.000 0.469 42 Y N 2.000 122.355 120.300 0.091 0.000 2.352 42 Y HA 0.367 4.917 4.550 0.001 0.000 0.339 42 Y C -0.087 175.782 175.900 -0.052 0.000 0.992 42 Y CA -1.631 56.316 58.100 -0.255 0.000 1.100 42 Y CB 1.076 39.352 38.460 -0.307 0.000 1.192 42 Y HN 0.762 nan 8.280 nan 0.000 0.458 43 D N 4.384 124.285 120.400 -0.832 0.000 2.697 43 D HA -0.331 4.309 4.640 0.001 0.000 0.238 43 D C 0.367 176.543 176.300 -0.208 0.000 1.152 43 D CA 1.261 54.919 54.000 -0.570 0.000 0.666 43 D CB -1.330 39.029 40.800 -0.736 0.000 1.037 43 D HN 0.795 nan 8.370 nan 0.000 0.423 44 Y N 0.712 120.891 120.300 -0.202 0.000 2.139 44 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 44 Y C 2.418 178.194 175.900 -0.207 0.000 1.179 44 Y CA 2.615 60.583 58.100 -0.221 0.000 1.161 44 Y CB -0.422 37.887 38.460 -0.252 0.000 0.970 44 Y HN 0.341 nan 8.280 nan 0.000 0.511 45 S N -1.139 114.502 115.700 -0.099 0.000 2.522 45 S HA 0.164 4.634 4.470 0.001 0.000 0.227 45 S C 1.459 175.954 174.600 -0.175 0.000 0.986 45 S CA 0.451 58.565 58.200 -0.142 0.000 0.929 45 S CB -0.361 62.814 63.200 -0.041 0.000 0.769 45 S HN 0.538 nan 8.310 nan 0.000 0.529 46 G N 1.590 110.286 108.800 -0.175 0.000 2.694 46 G HA2 0.286 4.246 3.960 0.001 0.000 0.212 46 G HA3 0.286 4.246 3.960 0.001 0.000 0.212 46 G C 0.827 175.655 174.900 -0.119 0.000 2.030 46 G CA -0.365 44.656 45.100 -0.131 0.000 0.731 46 G HN 0.295 nan 8.290 nan 0.000 0.795 47 K N 0.083 120.443 120.400 -0.066 0.000 2.152 47 K HA -0.022 4.298 4.320 0.001 0.000 0.206 47 K C 1.001 177.606 176.600 0.008 0.000 1.048 47 K CA 0.622 56.916 56.287 0.011 0.000 0.933 47 K CB 0.007 32.584 32.500 0.128 0.000 0.721 47 K HN 0.325 nan 8.250 nan 0.000 0.447 48 R N 1.976 122.447 120.500 -0.047 0.000 3.127 48 R HA -0.207 4.133 4.340 0.001 0.000 0.247 48 R C -1.324 175.082 176.300 0.177 0.000 0.896 48 R CA 0.265 56.341 56.100 -0.040 0.000 0.624 48 R CB -1.385 28.740 30.300 -0.291 0.000 1.154 48 R HN 0.329 nan 8.270 nan 0.000 0.474 49 Q N 0.761 120.742 119.800 0.302 0.000 2.230 49 Q HA 0.385 4.725 4.340 0.001 0.000 0.253 49 Q C -0.191 176.015 176.000 0.344 0.000 0.919 49 Q CA -0.861 55.152 55.803 0.350 0.000 0.908 49 Q CB 2.319 31.337 28.738 0.466 0.000 1.245 49 Q HN 0.124 nan 8.270 nan 0.000 0.437 50 V N 3.254 123.328 119.914 0.267 0.000 2.432 50 V HA 0.011 4.132 4.120 0.001 0.000 0.271 50 V C 0.816 176.962 176.094 0.086 0.000 1.046 50 V CA 0.072 62.451 62.300 0.133 0.000 0.945 50 V CB 1.086 32.987 31.823 0.129 0.000 0.992 50 V HN 0.742 nan 8.190 nan 0.000 0.471 51 V N 5.630 125.517 119.914 -0.046 0.000 2.575 51 V HA 0.220 4.340 4.120 0.001 0.000 0.242 51 V C 0.503 176.616 176.094 0.031 0.000 1.045 51 V CA 1.016 63.198 62.300 -0.197 0.000 1.065 51 V CB 0.213 31.837 31.823 -0.332 0.000 0.717 51 V HN 0.590 nan 8.190 nan 0.000 0.467 52 I N -0.162 120.474 120.570 0.109 0.000 2.686 52 I HA 0.519 4.689 4.170 0.001 0.000 0.295 52 I C -1.240 174.964 176.117 0.145 0.000 1.114 52 I CA -0.344 61.055 61.300 0.164 0.000 1.038 52 I CB 1.909 40.066 38.000 0.261 0.000 1.238 52 I HN 0.204 nan 8.210 nan 0.000 0.420 53 H N 4.229 123.336 119.070 0.063 0.000 3.275 53 H HA 0.177 4.733 4.556 0.001 0.000 0.326 53 H C 0.433 175.789 175.328 0.046 0.000 1.096 53 H CA -0.053 56.009 56.048 0.023 0.000 1.579 53 H CB 1.655 31.415 29.762 -0.003 0.000 1.834 53 H HN 0.640 nan 8.280 nan 0.000 0.510 54 S N 1.368 117.138 115.700 0.116 0.000 2.481 54 S HA -0.038 4.433 4.470 0.001 0.000 0.231 54 S C 1.963 176.675 174.600 0.187 0.000 0.996 54 S CA 0.797 59.081 58.200 0.139 0.000 0.942 54 S CB 0.145 63.399 63.200 0.091 0.000 0.768 54 S HN 0.584 nan 8.310 nan 0.000 0.520 55 G N 0.958 109.961 108.800 0.338 0.000 2.396 55 G HA2 0.080 4.040 3.960 0.001 0.000 0.214 55 G HA3 0.080 4.040 3.960 0.001 0.000 0.214 55 G C 0.051 175.061 174.900 0.184 0.000 1.166 55 G CA 0.726 45.998 45.100 0.288 0.000 0.793 55 G HN 0.598 nan 8.290 nan 0.000 0.533 56 D N -1.128 119.360 120.400 0.146 0.000 2.337 56 D HA 0.255 4.895 4.640 0.001 0.000 0.238 56 D C -1.760 174.502 176.300 -0.063 0.000 1.331 56 D CA -1.558 52.406 54.000 -0.059 0.000 0.967 56 D CB 1.755 42.441 40.800 -0.190 0.000 1.382 56 D HN -0.033 nan 8.370 nan 0.000 0.549 57 P HA -0.169 nan 4.420 nan 0.000 0.226 57 P C 1.135 178.451 177.300 0.027 0.000 1.146 57 P CA 0.915 64.050 63.100 0.059 0.000 0.773 57 P CB 0.087 31.825 31.700 0.064 0.000 0.772 58 K N 0.330 120.724 120.400 -0.011 0.000 2.365 58 K HA 0.003 4.324 4.320 0.001 0.000 0.199 58 K C 2.097 178.687 176.600 -0.018 0.000 1.045 58 K CA 0.799 57.080 56.287 -0.010 0.000 0.962 58 K CB -1.376 31.112 32.500 -0.020 0.000 0.759 58 K HN 0.212 nan 8.250 nan 0.000 0.469 59 L N 0.691 121.877 121.223 -0.062 0.000 2.418 59 L HA 0.070 4.411 4.340 0.001 0.000 0.218 59 L C 0.385 177.281 176.870 0.043 0.000 1.125 59 L CA -0.194 54.614 54.840 -0.054 0.000 0.835 59 L CB 0.147 42.079 42.059 -0.212 0.000 0.953 59 L HN 0.060 nan 8.230 nan 0.000 0.454 60 V N 0.971 120.929 119.914 0.074 0.000 2.599 60 V HA -0.130 3.990 4.120 0.001 0.000 0.300 60 V C 0.256 176.436 176.094 0.144 0.000 1.034 60 V CA -0.066 62.313 62.300 0.131 0.000 1.115 60 V CB 0.688 32.594 31.823 0.138 0.000 0.934 60 V HN 0.204 nan 8.190 nan 0.000 0.485 61 D N 4.384 124.910 120.400 0.211 0.000 2.455 61 D HA 0.046 4.687 4.640 0.001 0.000 0.241 61 D C 1.472 177.865 176.300 0.155 0.000 1.138 61 D CA -0.380 53.741 54.000 0.202 0.000 0.877 61 D CB 0.836 41.820 40.800 0.307 0.000 1.187 61 D HN 0.598 nan 8.370 nan 0.000 0.451 62 K N 4.460 124.904 120.400 0.074 0.000 2.160 62 K HA -0.269 4.052 4.320 0.001 0.000 0.206 62 K C 1.691 178.272 176.600 -0.032 0.000 1.047 62 K CA 1.213 57.515 56.287 0.026 0.000 0.930 62 K CB -0.315 32.188 32.500 0.005 0.000 0.720 62 K HN 0.454 nan 8.250 nan 0.000 0.450 63 R N -0.406 120.032 120.500 -0.103 0.000 2.193 63 R HA -0.030 4.311 4.340 0.001 0.000 0.229 63 R C 1.103 177.084 176.300 -0.532 0.000 1.110 63 R CA 1.191 57.083 56.100 -0.346 0.000 0.988 63 R CB -0.050 29.947 30.300 -0.506 0.000 0.871 63 R HN 0.248 nan 8.270 nan 0.000 0.458 64 F N -0.652 119.302 119.950 0.007 0.000 2.727 64 F HA 0.295 4.822 4.527 0.001 0.000 0.302 64 F C 0.491 176.303 175.800 0.020 0.000 1.107 64 F CA -0.389 57.621 58.000 0.017 0.000 1.277 64 F CB 0.233 39.263 39.000 0.049 0.000 1.079 64 F HN -0.325 nan 8.300 nan 0.000 0.594 65 R N 0.725 121.318 120.500 0.155 0.000 2.502 65 R HA 0.253 4.594 4.340 0.001 0.000 0.292 65 R C 1.344 177.684 176.300 0.067 0.000 0.998 65 R CA 1.113 57.276 56.100 0.105 0.000 1.056 65 R CB -0.280 30.063 30.300 0.072 0.000 0.939 65 R HN 0.466 nan 8.270 nan 0.000 0.411 66 G N 2.707 111.546 108.800 0.065 0.000 2.205 66 G HA2 -0.339 3.621 3.960 0.001 0.000 0.261 66 G HA3 -0.339 3.621 3.960 0.001 0.000 0.261 66 G C 0.862 175.786 174.900 0.039 0.000 0.980 66 G CA 0.339 45.464 45.100 0.041 0.000 0.632 66 G HN 0.641 nan 8.290 nan 0.000 0.533 67 R N -0.085 120.454 120.500 0.065 0.000 2.404 67 R HA 0.585 4.925 4.340 0.001 0.000 0.237 67 R C 0.794 177.140 176.300 0.077 0.000 0.907 67 R CA 0.774 56.911 56.100 0.062 0.000 1.063 67 R CB 0.928 31.264 30.300 0.059 0.000 1.134 67 R HN 0.638 nan 8.270 nan 0.000 0.529 68 A N 1.920 124.793 122.820 0.089 0.000 2.435 68 A HA 0.529 4.849 4.320 0.001 0.000 0.304 68 A C -1.115 176.480 177.584 0.018 0.000 1.064 68 A CA -0.660 51.399 52.037 0.037 0.000 0.727 68 A CB 1.387 20.417 19.000 0.051 0.000 1.284 68 A HN 0.206 nan 8.150 nan 0.000 0.415 69 E N 1.142 121.327 120.200 -0.025 0.000 2.352 69 E HA 0.489 4.840 4.350 0.001 0.000 0.280 69 E C -1.763 174.826 176.600 -0.018 0.000 0.930 69 E CA -0.927 55.472 56.400 -0.002 0.000 0.765 69 E CB 1.555 31.257 29.700 0.003 0.000 1.219 69 E HN 0.469 nan 8.360 nan 0.000 0.434 70 L N 3.376 124.620 121.223 0.036 0.000 2.342 70 L HA 0.203 4.544 4.340 0.001 0.000 0.285 70 L C 0.261 177.154 176.870 0.038 0.000 1.095 70 L CA -0.024 54.856 54.840 0.067 0.000 0.843 70 L CB 0.552 42.698 42.059 0.145 0.000 1.201 70 L HN 0.776 nan 8.230 nan 0.000 0.445 71 M N 3.701 123.307 119.600 0.010 0.000 2.495 71 M HA 0.284 4.765 4.480 0.001 0.000 0.237 71 M C 0.803 177.111 176.300 0.015 0.000 1.131 71 M CA 0.092 55.393 55.300 0.002 0.000 1.032 71 M CB -0.621 31.965 32.600 -0.022 0.000 1.513 71 M HN 0.646 nan 8.290 nan 0.000 0.488 72 G N 0.823 109.647 108.800 0.040 0.000 2.461 72 G HA2 0.316 4.276 3.960 0.001 0.000 0.329 72 G HA3 0.316 4.276 3.960 0.001 0.000 0.329 72 G C -0.594 174.334 174.900 0.047 0.000 1.170 72 G CA -0.402 44.725 45.100 0.046 0.000 0.935 72 G HN 0.230 nan 8.290 nan 0.000 0.492 73 N N 1.519 120.234 118.700 0.024 0.000 2.501 73 N HA 0.114 4.854 4.740 0.001 0.000 0.245 73 N C 1.542 177.087 175.510 0.058 0.000 0.974 73 N CA -0.675 52.359 53.050 -0.027 0.000 0.941 73 N CB 1.094 39.458 38.487 -0.205 0.000 1.122 73 N HN 0.193 nan 8.380 nan 0.000 0.507 74 M N 1.364 121.046 119.600 0.136 0.000 2.195 74 M HA -0.160 4.320 4.480 0.001 0.000 0.260 74 M C 1.130 177.562 176.300 0.220 0.000 1.066 74 M CA 1.294 56.764 55.300 0.285 0.000 1.089 74 M CB -0.834 31.921 32.600 0.258 0.000 1.377 74 M HN 0.536 nan 8.290 nan 0.000 0.411 75 D N -0.667 119.800 120.400 0.112 0.000 2.263 75 D HA -0.142 4.499 4.640 0.001 0.000 0.208 75 D C 1.381 177.810 176.300 0.215 0.000 0.971 75 D CA 1.166 55.244 54.000 0.129 0.000 0.867 75 D CB -0.018 40.823 40.800 0.068 0.000 0.929 75 D HN 0.560 nan 8.370 nan 0.000 0.492 76 H N -0.648 118.397 119.070 -0.042 0.000 2.520 76 H HA 0.231 4.788 4.556 0.001 0.000 0.284 76 H C 0.070 175.259 175.328 -0.231 0.000 1.037 76 H CA -0.196 55.785 56.048 -0.111 0.000 1.168 76 H CB 0.401 30.119 29.762 -0.073 0.000 1.497 76 H HN -0.020 nan 8.280 nan 0.000 0.547 77 K N 0.492 120.754 120.400 -0.231 0.000 3.117 77 K HA -0.132 4.188 4.320 0.001 0.000 0.269 77 K C -0.979 175.305 176.600 -0.527 0.000 1.098 77 K CA 0.141 55.904 56.287 -0.875 0.000 0.785 77 K CB -1.459 30.469 32.500 -0.955 0.000 1.242 77 K HN 0.040 nan 8.250 nan 0.000 0.491 78 V N 0.684 120.551 119.914 -0.079 0.000 2.417 78 V HA 0.183 4.304 4.120 0.001 0.000 0.291 78 V C 1.038 177.214 176.094 0.137 0.000 1.024 78 V CA -0.446 61.868 62.300 0.024 0.000 0.861 78 V CB 1.437 33.276 31.823 0.027 0.000 0.985 78 V HN 0.498 nan 8.190 nan 0.000 0.436 79 c N 1.471 120.113 118.600 0.069 0.000 2.976 79 c HA 0.379 4.949 4.570 0.001 0.000 0.274 79 c C 0.592 174.723 174.090 0.068 0.000 1.487 79 c CA -1.368 54.906 56.329 -0.091 0.000 1.789 79 c CB -1.778 40.213 42.510 -0.864 0.000 2.771 79 c HN 0.769 nan 8.230 nan 0.000 0.551 80 N N 2.368 121.105 118.700 0.061 0.000 2.219 80 N HA 0.152 4.892 4.740 0.001 0.000 0.263 80 N C -0.717 174.771 175.510 -0.037 0.000 1.269 80 N CA 0.621 53.685 53.050 0.024 0.000 0.831 80 N CB 0.408 38.891 38.487 -0.006 0.000 1.059 80 N HN 0.582 nan 8.380 nan 0.000 0.475 81 L N 2.956 124.044 121.223 -0.226 0.000 2.313 81 L HA 0.513 4.853 4.340 0.001 0.000 0.283 81 L C -1.148 175.511 176.870 -0.352 0.000 1.013 81 L CA -0.879 53.675 54.840 -0.477 0.000 0.816 81 L CB 1.343 42.652 42.059 -1.251 0.000 1.236 81 L HN 0.415 nan 8.230 nan 0.000 0.419 82 L N 6.142 127.217 121.223 -0.247 0.000 2.287 82 L HA 0.593 4.933 4.340 0.001 0.000 0.287 82 L C -1.453 175.313 176.870 -0.174 0.000 1.022 82 L CA -0.111 54.623 54.840 -0.176 0.000 0.814 82 L CB 1.159 43.158 42.059 -0.100 0.000 1.217 82 L HN 0.604 nan 8.230 nan 0.000 0.420 83 L N 5.748 126.866 121.223 -0.175 0.000 2.313 83 L HA 0.547 4.888 4.340 0.001 0.000 0.283 83 L C -0.252 176.579 176.870 -0.064 0.000 1.013 83 L CA -0.633 54.134 54.840 -0.123 0.000 0.816 83 L CB 1.384 43.331 42.059 -0.186 0.000 1.236 83 L HN 0.613 nan 8.230 nan 0.000 0.419 84 K N 1.262 121.649 120.400 -0.022 0.000 2.221 84 K HA 0.331 4.652 4.320 0.001 0.000 0.243 84 K C -0.485 176.110 176.600 -0.008 0.000 0.968 84 K CA -0.966 55.312 56.287 -0.016 0.000 0.846 84 K CB 1.203 33.696 32.500 -0.011 0.000 1.141 84 K HN 0.471 nan 8.250 nan 0.000 0.434 85 D N 1.539 121.931 120.400 -0.013 0.000 2.735 85 D HA -0.183 4.458 4.640 0.001 0.000 0.235 85 D C -0.862 175.429 176.300 -0.015 0.000 1.175 85 D CA 0.354 54.346 54.000 -0.014 0.000 0.683 85 D CB -0.857 39.932 40.800 -0.017 0.000 1.008 85 D HN 0.423 nan 8.370 nan 0.000 0.416 86 L N 0.445 121.662 121.223 -0.010 0.000 2.514 86 L HA 0.092 4.432 4.340 0.001 0.000 0.280 86 L C 1.266 178.133 176.870 -0.004 0.000 1.223 86 L CA 0.695 55.534 54.840 -0.001 0.000 0.864 86 L CB 0.361 42.421 42.059 0.002 0.000 1.118 86 L HN 0.116 nan 8.230 nan 0.000 0.494 87 K N 3.290 123.689 120.400 -0.002 0.000 2.385 87 K HA 0.348 4.669 4.320 0.001 0.000 0.248 87 K C -1.964 174.645 176.600 0.015 0.000 0.955 87 K CA -1.662 54.620 56.287 -0.009 0.000 0.816 87 K CB 1.805 34.281 32.500 -0.040 0.000 1.250 87 K HN 0.100 nan 8.250 nan 0.000 0.434 88 P HA -0.254 nan 4.420 nan 0.000 0.218 88 P C 0.562 177.893 177.300 0.053 0.000 1.148 88 P CA 1.263 64.386 63.100 0.037 0.000 0.822 88 P CB 0.158 31.875 31.700 0.027 0.000 0.784 89 E N -0.879 119.336 120.200 0.025 0.000 2.418 89 E HA -0.146 4.204 4.350 0.001 0.000 0.197 89 E C 0.718 177.332 176.600 0.024 0.000 1.026 89 E CA 0.725 57.139 56.400 0.023 0.000 0.862 89 E CB -0.724 28.959 29.700 -0.029 0.000 0.799 89 E HN 0.237 nan 8.360 nan 0.000 0.518 90 D N 1.178 121.608 120.400 0.049 0.000 2.355 90 D HA 0.034 4.674 4.640 0.001 0.000 0.218 90 D C 0.021 176.524 176.300 0.340 0.000 1.004 90 D CA 0.261 54.340 54.000 0.131 0.000 0.880 90 D CB 0.228 41.127 40.800 0.166 0.000 0.911 90 D HN 0.020 nan 8.370 nan 0.000 0.528 91 S N 0.099 115.961 115.700 0.270 0.000 2.562 91 S HA 0.484 4.954 4.470 0.001 0.000 0.281 91 S C 0.818 175.665 174.600 0.412 0.000 1.333 91 S CA 0.209 58.590 58.200 0.302 0.000 1.052 91 S CB 1.428 64.738 63.200 0.185 0.000 0.884 91 S HN 0.446 nan 8.310 nan 0.000 0.506 92 G N 1.649 110.671 108.800 0.371 0.000 2.350 92 G HA2 0.240 4.201 3.960 0.001 0.000 0.282 92 G HA3 0.240 4.201 3.960 0.001 0.000 0.282 92 G C -1.245 173.756 174.900 0.168 0.000 1.314 92 G CA -0.935 44.288 45.100 0.206 0.000 0.915 92 G HN 0.655 nan 8.290 nan 0.000 0.499 93 T N 0.684 115.186 114.554 -0.086 0.000 2.795 93 T HA 0.642 4.992 4.350 0.001 0.000 0.282 93 T C -1.225 173.430 174.700 -0.075 0.000 0.980 93 T CA 0.063 62.183 62.100 0.033 0.000 1.012 93 T CB 1.075 69.951 68.868 0.013 0.000 0.936 93 T HN 0.402 nan 8.240 nan 0.000 0.457 94 Y N 2.132 122.564 120.300 0.220 0.000 2.352 94 Y HA 0.508 5.059 4.550 0.001 0.000 0.339 94 Y C 0.353 176.535 175.900 0.471 0.000 0.992 94 Y CA -1.110 57.207 58.100 0.362 0.000 1.100 94 Y CB 1.392 40.045 38.460 0.322 0.000 1.192 94 Y HN 0.583 nan 8.280 nan 0.000 0.458 95 N N 2.078 121.116 118.700 0.562 0.000 2.258 95 N HA 0.378 5.118 4.740 0.001 0.000 0.299 95 N C -1.698 173.895 175.510 0.139 0.000 1.047 95 N CA -0.647 52.591 53.050 0.313 0.000 0.814 95 N CB 1.583 40.130 38.487 0.100 0.000 1.413 95 N HN 0.396 nan 8.380 nan 0.000 0.478 96 F N 1.848 121.517 119.950 -0.470 0.000 2.399 96 F HA 0.561 5.089 4.527 0.001 0.000 0.334 96 F C 0.083 175.667 175.800 -0.360 0.000 1.097 96 F CA -0.719 56.742 58.000 -0.899 0.000 1.076 96 F CB 0.866 39.081 39.000 -1.308 0.000 1.162 96 F HN 0.328 nan 8.300 nan 0.000 0.495 97 R N 6.405 126.206 120.500 -1.166 0.000 2.574 97 R HA 0.530 4.870 4.340 0.001 0.000 0.288 97 R C -2.092 173.547 176.300 -1.102 0.000 1.004 97 R CA -0.631 54.968 56.100 -0.835 0.000 0.895 97 R CB 1.319 31.398 30.300 -0.367 0.000 1.191 97 R HN 0.651 nan 8.270 nan 0.000 0.444 98 F N 0.408 119.856 119.950 -0.836 0.000 2.551 98 F HA 0.607 5.134 4.527 0.001 0.000 0.316 98 F C -1.127 174.501 175.800 -0.287 0.000 1.089 98 F CA -0.908 56.699 58.000 -0.656 0.000 0.915 98 F CB 1.917 40.477 39.000 -0.733 0.000 1.186 98 F HN 0.393 nan 8.300 nan 0.000 0.456 99 E N 3.982 124.124 120.200 -0.097 0.000 2.199 99 E HA 0.453 4.804 4.350 0.001 0.000 0.265 99 E C -0.070 176.544 176.600 0.024 0.000 0.882 99 E CA -0.486 55.867 56.400 -0.078 0.000 0.759 99 E CB 2.700 32.342 29.700 -0.097 0.000 1.148 99 E HN 0.779 nan 8.360 nan 0.000 0.412 100 I N 0.628 121.228 120.570 0.050 0.000 2.900 100 I HA 0.134 4.305 4.170 0.001 0.000 0.251 100 I C 0.921 177.057 176.117 0.032 0.000 1.102 100 I CA 0.230 61.556 61.300 0.043 0.000 1.457 100 I CB 0.594 38.609 38.000 0.025 0.000 1.285 100 I HN 0.383 nan 8.210 nan 0.000 0.459 104 N N 3.792 122.509 118.700 0.028 0.000 2.807 104 N HA 0.370 5.111 4.740 0.001 0.000 0.259 104 N C -0.362 175.173 175.510 0.042 0.000 1.149 104 N CA -0.023 53.111 53.050 0.141 0.000 1.042 104 N CB 0.377 39.068 38.487 0.341 0.000 1.367 104 N HN 0.677 nan 8.380 nan 0.000 0.516 105 R N 0.029 120.393 120.500 -0.226 0.000 2.774 105 R HA 0.532 4.873 4.340 0.001 0.000 0.272 105 R C -1.483 174.529 176.300 -0.479 0.000 1.000 105 R CA -0.900 55.015 56.100 -0.310 0.000 0.906 105 R CB 2.205 32.361 30.300 -0.241 0.000 1.227 105 R HN 0.198 nan 8.270 nan 0.000 0.468 106 W N 3.156 123.926 121.300 -0.884 0.000 3.425 106 W HA 0.428 5.089 4.660 0.001 0.000 0.318 106 W C -2.251 173.875 176.519 -0.655 0.000 1.201 106 W CA -0.941 55.916 57.345 -0.814 0.000 1.212 106 W CB 2.161 31.113 29.460 -0.845 0.000 1.355 106 W HN 0.513 nan 8.180 nan 0.000 0.515 107 L N 5.778 126.464 121.223 -0.896 0.000 2.325 107 L HA 0.377 4.717 4.340 0.001 0.000 0.281 107 L C -0.608 175.841 176.870 -0.701 0.000 1.004 107 L CA 0.066 54.498 54.840 -0.680 0.000 0.823 107 L CB 1.294 42.941 42.059 -0.687 0.000 1.236 107 L HN 0.380 nan 8.230 nan 0.000 0.415 108 D N 3.105 123.353 120.400 -0.253 0.000 2.336 108 D HA 0.153 4.793 4.640 0.001 0.000 0.249 108 D C 1.117 177.330 176.300 -0.144 0.000 1.213 108 D CA 0.100 54.088 54.000 -0.020 0.000 0.870 108 D CB 1.227 42.152 40.800 0.209 0.000 1.076 108 D HN 0.441 nan 8.370 nan 0.000 0.483 109 V N 2.033 121.842 119.914 -0.175 0.000 2.871 109 V HA -0.051 4.070 4.120 0.001 0.000 0.256 109 V C 1.870 177.939 176.094 -0.041 0.000 1.082 109 V CA 0.823 63.026 62.300 -0.163 0.000 1.105 109 V CB -0.563 31.154 31.823 -0.176 0.000 0.713 109 V HN 0.354 nan 8.190 nan 0.000 0.473 110 K N 1.491 121.908 120.400 0.029 0.000 1.967 110 K HA 0.336 4.656 4.320 0.001 0.000 0.212 110 K C 1.346 178.005 176.600 0.100 0.000 1.044 110 K CA 1.174 57.504 56.287 0.072 0.000 0.942 110 K CB -0.802 31.763 32.500 0.110 0.000 0.726 110 K HN 0.782 nan 8.250 nan 0.000 0.440 111 G N 0.060 108.948 108.800 0.146 0.000 2.741 111 G HA2 -0.216 3.744 3.960 0.001 0.000 0.222 111 G HA3 -0.216 3.744 3.960 0.001 0.000 0.222 111 G C -0.671 174.374 174.900 0.241 0.000 1.364 111 G CA -0.364 44.867 45.100 0.219 0.000 0.866 111 G HN 0.239 nan 8.290 nan 0.000 0.555 112 T N 0.897 115.639 114.554 0.314 0.000 2.879 112 T HA 0.646 4.997 4.350 0.001 0.000 0.290 112 T C -0.022 174.845 174.700 0.279 0.000 0.993 112 T CA 0.072 62.330 62.100 0.264 0.000 0.975 112 T CB 1.678 70.702 68.868 0.259 0.000 0.981 112 T HN 0.791 nan 8.240 nan 0.000 0.439 113 T N 3.001 117.677 114.554 0.204 0.000 2.767 113 T HA 0.505 4.856 4.350 0.001 0.000 0.288 113 T C 0.092 174.910 174.700 0.196 0.000 0.963 113 T CA -0.465 61.758 62.100 0.205 0.000 1.019 113 T CB 0.831 69.781 68.868 0.136 0.000 0.923 113 T HN 0.307 nan 8.240 nan 0.000 0.468 114 V N 3.718 123.790 119.914 0.264 0.000 2.483 114 V HA 0.514 4.634 4.120 0.001 0.000 0.295 114 V C 0.308 176.509 176.094 0.177 0.000 1.035 114 V CA -0.620 61.797 62.300 0.196 0.000 0.896 114 V CB 1.956 33.903 31.823 0.207 0.000 0.986 114 V HN 0.944 nan 8.190 nan 0.000 0.447 115 T N 3.995 118.618 114.554 0.115 0.000 2.809 115 T HA 0.527 4.878 4.350 0.001 0.000 0.284 115 T C -0.599 174.146 174.700 0.075 0.000 0.992 115 T CA -0.323 61.835 62.100 0.097 0.000 0.957 115 T CB 1.415 70.327 68.868 0.073 0.000 0.942 115 T HN 0.337 nan 8.240 nan 0.000 0.439 116 V N 4.655 124.616 119.914 0.078 0.000 2.357 116 V HA 0.651 4.772 4.120 0.001 0.000 0.284 116 V C 0.554 176.675 176.094 0.044 0.000 1.018 116 V CA -0.731 61.603 62.300 0.056 0.000 0.841 116 V CB 1.360 33.219 31.823 0.060 0.000 0.991 116 V HN 1.078 nan 8.190 nan 0.000 0.437 117 T N 0.858 115.431 114.554 0.032 0.000 2.910 117 T HA 0.607 4.958 4.350 0.001 0.000 0.287 117 T C 0.093 174.804 174.700 0.018 0.000 1.050 117 T CA -0.610 61.505 62.100 0.026 0.000 1.011 117 T CB 1.909 70.792 68.868 0.025 0.000 1.195 117 T HN 0.438 nan 8.240 nan 0.000 0.540 118 T N 0.000 114.563 114.554 0.015 0.000 3.816 118 T HA 0.000 4.350 4.350 0.001 0.000 0.228 118 T CA 0.000 62.106 62.100 0.011 0.000 1.349 118 T CB 0.000 68.874 68.868 0.009 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658