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 2nx5_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 1 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 2 Q N 2.412 122.258 119.800 0.078 0.000 2.353 2 Q HA 0.742 5.082 4.340 0.001 0.000 0.268 2 Q C -1.041 175.064 176.000 0.175 0.000 1.045 2 Q CA -0.504 55.404 55.803 0.176 0.000 0.811 2 Q CB 3.054 31.886 28.738 0.157 0.000 1.305 2 Q HN 0.226 nan 8.270 nan 0.000 0.447 3 R N 0.537 121.184 120.500 0.246 0.000 2.621 3 R HA 0.333 4.673 4.340 0.001 0.000 0.284 3 R C -0.832 175.575 176.300 0.178 0.000 0.998 3 R CA -0.552 55.661 56.100 0.188 0.000 0.895 3 R CB 2.311 32.715 30.300 0.172 0.000 1.195 3 R HN 0.506 nan 8.270 nan 0.000 0.450 4 T N 3.811 118.440 114.554 0.125 0.000 2.901 4 T HA 0.224 4.575 4.350 0.001 0.000 0.301 4 T C -2.039 172.685 174.700 0.040 0.000 1.012 4 T CA -1.352 60.794 62.100 0.076 0.000 1.135 4 T CB 0.552 69.464 68.868 0.073 0.000 0.936 4 T HN 0.284 nan 8.240 nan 0.000 0.539 5 P HA 0.223 nan 4.420 nan 0.000 0.271 5 P C -0.716 176.597 177.300 0.021 0.000 1.216 5 P CA -0.238 62.862 63.100 -0.001 0.000 0.776 5 P CB 0.586 32.109 31.700 -0.294 0.000 0.881 6 K N 2.595 123.035 120.400 0.068 0.000 2.098 6 K HA 0.589 4.909 4.320 0.001 0.000 0.261 6 K C 0.005 176.628 176.600 0.038 0.000 0.987 6 K CA -0.691 55.627 56.287 0.051 0.000 0.916 6 K CB 0.859 33.398 32.500 0.065 0.000 1.039 6 K HN 0.423 nan 8.250 nan 0.000 0.455 7 I N 1.631 122.234 120.570 0.056 0.000 2.498 7 I HA 0.237 4.408 4.170 0.001 0.000 0.290 7 I C -0.694 175.510 176.117 0.145 0.000 1.032 7 I CA -0.715 60.630 61.300 0.075 0.000 1.073 7 I CB 1.991 40.016 38.000 0.041 0.000 1.251 7 I HN 0.363 nan 8.210 nan 0.000 0.426 8 Q N 5.007 124.947 119.800 0.234 0.000 2.304 8 Q HA 0.581 4.922 4.340 0.001 0.000 0.270 8 Q C -1.473 174.772 176.000 0.408 0.000 1.035 8 Q CA -0.790 55.209 55.803 0.327 0.000 0.781 8 Q CB 3.526 32.491 28.738 0.379 0.000 1.261 8 Q HN 0.449 nan 8.270 nan 0.000 0.444 9 V N 3.786 123.922 119.914 0.371 0.000 2.384 9 V HA 0.573 4.694 4.120 0.001 0.000 0.287 9 V C -1.010 175.380 176.094 0.493 0.000 1.020 9 V CA -0.749 61.732 62.300 0.302 0.000 0.850 9 V CB 0.124 32.101 31.823 0.257 0.000 0.987 9 V HN 0.705 nan 8.190 nan 0.000 0.436 10 Y N 1.809 122.176 120.300 0.111 0.000 2.552 10 Y HA 0.756 5.306 4.550 0.001 0.000 0.337 10 Y C -0.178 175.683 175.900 -0.066 0.000 1.094 10 Y CA -1.309 56.910 58.100 0.197 0.000 1.028 10 Y CB 1.080 39.650 38.460 0.183 0.000 1.321 10 Y HN 0.566 nan 8.280 nan 0.000 0.456 11 S N 2.425 118.248 115.700 0.204 0.000 2.565 11 S HA 0.318 4.788 4.470 0.001 0.000 0.274 11 S C 1.002 175.702 174.600 0.167 0.000 1.309 11 S CA -0.435 57.807 58.200 0.070 0.000 1.043 11 S CB 1.827 65.264 63.200 0.394 0.000 0.939 11 S HN 1.043 nan 8.310 nan 0.000 0.504 12 R N 1.201 121.724 120.500 0.038 0.000 2.083 12 R HA -0.091 4.250 4.340 0.001 0.000 0.237 12 R C 0.030 176.175 176.300 -0.258 0.000 1.137 12 R CA 1.367 57.388 56.100 -0.131 0.000 0.951 12 R CB -0.116 30.048 30.300 -0.226 0.000 0.851 12 R HN 0.806 nan 8.270 nan 0.000 0.434 13 H N -1.047 118.138 119.070 0.192 0.000 2.747 13 H HA 0.319 4.875 4.556 0.001 0.000 0.371 13 H C -2.399 173.030 175.328 0.169 0.000 1.161 13 H CA -2.900 53.239 56.048 0.151 0.000 1.167 13 H CB 1.349 31.181 29.762 0.116 0.000 1.732 13 H HN -0.021 nan 8.280 nan 0.000 0.544 14 P HA -0.091 nan 4.420 nan 0.000 0.252 14 P C -0.439 176.981 177.300 0.199 0.000 1.136 14 P CA 0.362 63.583 63.100 0.201 0.000 0.778 14 P CB -0.292 31.489 31.700 0.136 0.000 0.722 15 A N 4.527 127.496 122.820 0.249 0.000 2.496 15 A HA 0.064 4.384 4.320 0.001 0.000 0.278 15 A C 0.442 178.116 177.584 0.150 0.000 1.137 15 A CA 0.257 52.456 52.037 0.270 0.000 0.805 15 A CB -0.433 18.849 19.000 0.470 0.000 1.077 15 A HN 0.502 nan 8.150 nan 0.000 0.513 16 E N 2.536 122.791 120.200 0.091 0.000 2.199 16 E HA 0.209 4.559 4.350 0.001 0.000 0.265 16 E C -0.956 175.655 176.600 0.018 0.000 0.882 16 E CA -1.044 55.386 56.400 0.050 0.000 0.759 16 E CB 1.187 30.908 29.700 0.035 0.000 1.148 16 E HN 0.704 nan 8.360 nan 0.000 0.412 17 N N 1.207 119.923 118.700 0.027 0.000 2.454 17 N HA 0.129 4.870 4.740 0.001 0.000 0.260 17 N C 0.976 176.482 175.510 -0.007 0.000 1.218 17 N CA 1.466 54.525 53.050 0.016 0.000 0.904 17 N CB 0.904 39.410 38.487 0.031 0.000 1.065 17 N HN 0.861 nan 8.380 nan 0.000 0.462 18 G N 1.548 110.332 108.800 -0.026 0.000 2.358 18 G HA2 -0.286 3.674 3.960 0.001 0.000 0.224 18 G HA3 -0.286 3.674 3.960 0.001 0.000 0.224 18 G C 0.029 174.896 174.900 -0.054 0.000 1.073 18 G CA -0.159 44.923 45.100 -0.031 0.000 0.635 18 G HN 0.546 nan 8.290 nan 0.000 0.509 19 K N 1.799 122.163 120.400 -0.060 0.000 2.237 19 K HA 0.504 4.825 4.320 0.001 0.000 0.270 19 K C 0.725 177.247 176.600 -0.129 0.000 1.015 19 K CA 0.421 56.668 56.287 -0.066 0.000 0.949 19 K CB 1.099 33.579 32.500 -0.033 0.000 0.976 19 K HN 0.527 nan 8.250 nan 0.000 0.472 20 S N 2.300 117.935 115.700 -0.107 0.000 2.537 20 S HA 0.346 4.816 4.470 0.001 0.000 0.275 20 S C -0.122 174.410 174.600 -0.114 0.000 1.272 20 S CA -0.711 57.397 58.200 -0.154 0.000 1.050 20 S CB 0.813 63.945 63.200 -0.114 0.000 0.961 20 S HN 0.548 nan 8.310 nan 0.000 0.496 21 N N 0.111 118.705 118.700 -0.178 0.000 3.316 21 N HA 0.554 5.295 4.740 0.001 0.000 0.300 21 N C -1.950 173.605 175.510 0.076 0.000 1.567 21 N CA -0.765 52.316 53.050 0.051 0.000 0.821 21 N CB 0.821 39.393 38.487 0.141 0.000 1.748 21 N HN 0.604 nan 8.380 nan 0.000 0.603 22 F N 1.021 121.086 119.950 0.193 0.000 2.444 22 F HA 0.466 4.993 4.527 0.001 0.000 0.342 22 F C 0.170 175.829 175.800 -0.234 0.000 1.121 22 F CA -0.754 57.270 58.000 0.041 0.000 0.997 22 F CB 1.232 40.185 39.000 -0.078 0.000 1.130 22 F HN 0.174 nan 8.300 nan 0.000 0.454 23 L N 5.248 126.106 121.223 -0.608 0.000 2.305 23 L HA 0.438 4.779 4.340 0.001 0.000 0.281 23 L C -0.533 175.988 176.870 -0.582 0.000 1.085 23 L CA -0.075 54.086 54.840 -1.132 0.000 0.813 23 L CB 0.362 41.280 42.059 -1.901 0.000 1.157 23 L HN 0.525 nan 8.230 nan 0.000 0.436 24 N N 3.639 121.940 118.700 -0.665 0.000 2.370 24 N HA 0.397 5.137 4.740 0.001 0.000 0.303 24 N C -1.552 173.739 175.510 -0.366 0.000 1.103 24 N CA -0.522 52.197 53.050 -0.553 0.000 0.848 24 N CB 1.982 39.761 38.487 -1.180 0.000 1.235 24 N HN 0.580 nan 8.380 nan 0.000 0.496 25 c N 3.075 121.624 118.600 -0.084 0.000 2.534 25 c HA 0.297 4.867 4.570 0.001 0.000 0.309 25 c C -0.899 173.332 174.090 0.234 0.000 1.072 25 c CA -0.710 55.650 56.329 0.051 0.000 1.441 25 c CB -1.492 41.016 42.510 -0.003 0.000 1.906 25 c HN 0.729 nan 8.230 nan 0.000 0.429 26 Y N 6.868 127.291 120.300 0.206 0.000 2.535 26 Y HA 0.504 5.055 4.550 0.001 0.000 0.349 26 Y C 0.204 176.260 175.900 0.260 0.000 0.992 26 Y CA -0.425 57.856 58.100 0.302 0.000 1.248 26 Y CB 0.728 39.449 38.460 0.435 0.000 1.124 26 Y HN 0.640 nan 8.280 nan 0.000 0.520 27 V N 3.751 123.647 119.914 -0.029 0.000 2.465 27 V HA 0.868 4.988 4.120 0.001 0.000 0.279 27 V C -0.370 175.728 176.094 0.006 0.000 1.045 27 V CA -0.137 62.141 62.300 -0.036 0.000 0.938 27 V CB 0.601 32.386 31.823 -0.065 0.000 0.986 27 V HN 0.800 nan 8.190 nan 0.000 0.467 28 S N 1.817 117.556 115.700 0.065 0.000 2.565 28 S HA 0.808 5.279 4.470 0.001 0.000 0.269 28 S C 0.414 175.100 174.600 0.145 0.000 1.153 28 S CA -0.041 58.172 58.200 0.021 0.000 0.835 28 S CB 1.251 64.245 63.200 -0.343 0.000 1.122 28 S HN 2.581 nan 8.310 nan 0.000 0.462 29 G N 0.547 109.361 108.800 0.024 0.000 2.137 29 G HA2 -0.149 3.812 3.960 0.001 0.000 0.237 29 G HA3 -0.149 3.812 3.960 0.001 0.000 0.237 29 G C -0.301 174.666 174.900 0.112 0.000 1.002 29 G CA 0.313 45.448 45.100 0.057 0.000 0.702 29 G HN 1.733 nan 8.290 nan 0.000 0.515 30 F N -0.294 119.695 119.950 0.065 0.000 2.450 30 F HA 0.884 5.411 4.527 0.001 0.000 0.332 30 F C -0.062 175.875 175.800 0.229 0.000 1.093 30 F CA -1.811 56.181 58.000 -0.013 0.000 1.003 30 F CB 1.524 40.297 39.000 -0.379 0.000 1.151 30 F HN 0.139 nan 8.300 nan 0.000 0.474 31 H N 3.187 122.451 119.070 0.324 0.000 2.856 31 H HA 0.416 4.972 4.556 0.001 0.000 0.355 31 H C -2.891 172.688 175.328 0.419 0.000 1.079 31 H CA -1.854 54.426 56.048 0.387 0.000 1.240 31 H CB 3.262 33.182 29.762 0.264 0.000 1.701 31 H HN 0.486 nan 8.280 nan 0.000 0.527 32 P HA 0.032 nan 4.420 nan 0.000 0.286 32 P C 0.623 177.908 177.300 -0.024 0.000 1.293 32 P CA -0.105 63.014 63.100 0.031 0.000 0.770 32 P CB 0.946 32.660 31.700 0.023 0.000 1.206 33 S N -2.192 113.161 115.700 -0.579 0.000 2.414 33 S HA -0.047 4.424 4.470 0.001 0.000 0.227 33 S C 0.331 174.818 174.600 -0.188 0.000 1.022 33 S CA 0.438 58.096 58.200 -0.904 0.000 0.958 33 S CB -1.094 61.150 63.200 -1.593 0.000 0.797 33 S HN 0.372 nan 8.310 nan 0.000 0.493 34 D N 1.165 121.480 120.400 -0.142 0.000 2.383 34 D HA 0.596 5.237 4.640 0.001 0.000 0.252 34 D C -0.630 175.644 176.300 -0.044 0.000 1.166 34 D CA 0.417 54.358 54.000 -0.098 0.000 0.879 34 D CB 0.708 41.433 40.800 -0.125 0.000 1.164 34 D HN 0.340 nan 8.370 nan 0.000 0.462 35 I N 1.121 121.640 120.570 -0.085 0.000 2.918 35 I HA 0.232 4.402 4.170 0.001 0.000 0.301 35 I C -1.374 174.641 176.117 -0.169 0.000 1.312 35 I CA -0.650 60.559 61.300 -0.151 0.000 1.007 35 I CB 1.912 39.664 38.000 -0.414 0.000 1.281 35 I HN 0.218 nan 8.210 nan 0.000 0.440 36 E N 5.501 125.587 120.200 -0.189 0.000 2.141 36 E HA 0.433 4.784 4.350 0.001 0.000 0.259 36 E C -1.439 174.995 176.600 -0.277 0.000 0.883 36 E CA -0.521 55.766 56.400 -0.189 0.000 0.744 36 E CB 2.090 31.714 29.700 -0.126 0.000 1.150 36 E HN 0.244 nan 8.360 nan 0.000 0.420 37 V N 3.970 123.615 119.914 -0.450 0.000 2.328 37 V HA 0.231 4.352 4.120 0.001 0.000 0.278 37 V C -0.589 175.219 176.094 -0.476 0.000 1.021 37 V CA -0.854 61.068 62.300 -0.632 0.000 0.838 37 V CB 1.119 32.184 31.823 -1.265 0.000 0.999 37 V HN 0.577 nan 8.190 nan 0.000 0.447 38 D N 5.520 125.760 120.400 -0.266 0.000 2.344 38 D HA 0.475 5.115 4.640 0.001 0.000 0.239 38 D C -0.405 175.833 176.300 -0.105 0.000 1.064 38 D CA -0.251 53.664 54.000 -0.143 0.000 0.829 38 D CB 2.701 43.446 40.800 -0.092 0.000 1.129 38 D HN 0.313 nan 8.370 nan 0.000 0.506 39 L N 2.552 123.738 121.223 -0.062 0.000 2.264 39 L HA 0.340 4.680 4.340 0.001 0.000 0.289 39 L C 0.180 177.053 176.870 0.004 0.000 1.044 39 L CA -0.537 54.283 54.840 -0.032 0.000 0.807 39 L CB 0.841 42.880 42.059 -0.034 0.000 1.192 39 L HN 0.162 nan 8.230 nan 0.000 0.425 40 L N 4.028 125.266 121.223 0.025 0.000 2.431 40 L HA 0.502 4.843 4.340 0.001 0.000 0.260 40 L C -0.037 176.878 176.870 0.074 0.000 1.098 40 L CA -0.579 54.283 54.840 0.037 0.000 0.800 40 L CB 1.197 43.272 42.059 0.027 0.000 1.210 40 L HN 0.499 nan 8.230 nan 0.000 0.465 41 K N 1.644 122.055 120.400 0.019 0.000 2.731 41 K HA 0.195 4.515 4.320 0.001 0.000 0.257 41 K C -0.756 175.785 176.600 -0.099 0.000 1.032 41 K CA -0.426 55.819 56.287 -0.070 0.000 0.983 41 K CB 0.466 32.963 32.500 -0.004 0.000 1.248 41 K HN 0.712 nan 8.250 nan 0.000 0.484 42 N N 2.442 121.064 118.700 -0.129 0.000 2.753 42 N HA -0.220 4.520 4.740 0.001 0.000 0.251 42 N C 0.522 176.010 175.510 -0.036 0.000 1.097 42 N CA 1.517 54.519 53.050 -0.080 0.000 0.786 42 N CB -1.190 37.248 38.487 -0.082 0.000 1.137 42 N HN 1.058 nan 8.380 nan 0.000 0.566 43 G N -0.542 108.245 108.800 -0.022 0.000 2.179 43 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 43 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 43 G C -0.329 174.566 174.900 -0.007 0.000 0.990 43 G CA 0.325 45.420 45.100 -0.009 0.000 0.646 43 G HN 0.492 nan 8.290 nan 0.000 0.517 44 E N 0.608 120.802 120.200 -0.009 0.000 2.175 44 E HA 0.388 4.739 4.350 0.001 0.000 0.278 44 E C 0.539 177.141 176.600 0.003 0.000 0.969 44 E CA -0.877 55.520 56.400 -0.004 0.000 0.796 44 E CB 1.200 30.897 29.700 -0.005 0.000 1.104 44 E HN 0.282 nan 8.360 nan 0.000 0.395 45 R N 3.468 123.969 120.500 0.001 0.000 2.585 45 R HA 0.029 4.370 4.340 0.001 0.000 0.275 45 R C -0.483 175.824 176.300 0.012 0.000 1.018 45 R CA 0.006 56.107 56.100 0.003 0.000 1.072 45 R CB 0.325 30.624 30.300 -0.003 0.000 0.953 45 R HN 0.405 nan 8.270 nan 0.000 0.419 46 I N 3.663 124.244 120.570 0.018 0.000 2.336 46 I HA 0.136 4.306 4.170 0.001 0.000 0.292 46 I C 0.366 176.497 176.117 0.023 0.000 0.991 46 I CA -0.713 60.603 61.300 0.026 0.000 1.227 46 I CB 1.259 39.283 38.000 0.040 0.000 1.366 46 I HN 0.632 nan 8.210 nan 0.000 0.466 47 E N 6.391 126.603 120.200 0.020 0.000 2.373 47 E HA 0.155 4.505 4.350 0.001 0.000 0.263 47 E C -0.389 176.218 176.600 0.013 0.000 1.073 47 E CA 0.006 56.416 56.400 0.016 0.000 0.894 47 E CB 0.461 30.169 29.700 0.013 0.000 1.008 47 E HN 0.356 nan 8.360 nan 0.000 0.420 48 K N 1.173 121.577 120.400 0.006 0.000 3.898 48 K HA -0.093 4.228 4.320 0.001 0.000 0.282 48 K C -1.268 175.320 176.600 -0.021 0.000 1.014 48 K CA 0.357 56.637 56.287 -0.011 0.000 0.848 48 K CB -1.521 30.974 32.500 -0.008 0.000 1.469 48 K HN 0.236 nan 8.250 nan 0.000 0.446 49 V N 1.757 121.665 119.914 -0.011 0.000 2.294 49 V HA 0.142 4.263 4.120 0.001 0.000 0.272 49 V C 0.576 176.598 176.094 -0.121 0.000 1.027 49 V CA -0.487 61.803 62.300 -0.017 0.000 0.823 49 V CB 1.313 33.199 31.823 0.104 0.000 1.030 49 V HN 0.359 nan 8.190 nan 0.000 0.457 50 E N 4.704 124.677 120.200 -0.378 0.000 2.349 50 E HA 0.390 4.740 4.350 0.001 0.000 0.262 50 E C -0.573 175.476 176.600 -0.918 0.000 1.088 50 E CA -0.471 55.527 56.400 -0.669 0.000 0.899 50 E CB 0.722 30.035 29.700 -0.646 0.000 1.044 50 E HN 0.870 nan 8.360 nan 0.000 0.420 51 H N -0.348 118.293 119.070 -0.716 0.000 2.895 51 H HA 0.337 4.894 4.556 0.001 0.000 0.373 51 H C -0.716 174.446 175.328 -0.276 0.000 1.174 51 H CA -1.035 54.578 56.048 -0.725 0.000 1.144 51 H CB 0.992 29.970 29.762 -1.306 0.000 1.793 51 H HN 0.522 nan 8.280 nan 0.000 0.551 52 S N 1.206 116.955 115.700 0.082 0.000 2.617 52 S HA 0.029 4.499 4.470 0.001 0.000 0.259 52 S C -0.074 174.592 174.600 0.111 0.000 1.301 52 S CA -0.508 57.781 58.200 0.147 0.000 0.984 52 S CB 0.424 63.756 63.200 0.219 0.000 0.954 52 S HN 0.644 nan 8.310 nan 0.000 0.572 53 D N -0.089 120.361 120.400 0.084 0.000 2.419 53 D HA 0.163 4.804 4.640 0.001 0.000 0.236 53 D C -0.261 176.067 176.300 0.047 0.000 1.165 53 D CA 0.138 54.175 54.000 0.063 0.000 0.882 53 D CB 0.174 40.997 40.800 0.038 0.000 1.201 53 D HN 0.465 nan 8.370 nan 0.000 0.443 54 L N 2.400 123.667 121.223 0.074 0.000 2.448 54 L HA 0.185 4.525 4.340 0.001 0.000 0.278 54 L C -0.126 176.826 176.870 0.137 0.000 1.201 54 L CA 0.535 55.443 54.840 0.113 0.000 1.036 54 L CB -0.378 41.761 42.059 0.132 0.000 1.325 54 L HN 0.184 nan 8.230 nan 0.000 0.441 55 S N 2.777 118.429 115.700 -0.080 0.000 2.759 55 S HA 0.852 5.323 4.470 0.001 0.000 0.310 55 S C -0.864 173.513 174.600 -0.372 0.000 1.123 55 S CA -0.554 57.512 58.200 -0.223 0.000 0.959 55 S CB 1.031 63.986 63.200 -0.408 0.000 1.172 55 S HN 0.347 nan 8.310 nan 0.000 0.539 56 F N -0.883 118.837 119.950 -0.384 0.000 2.645 56 F HA 0.779 5.306 4.527 0.000 0.000 0.310 56 F C -0.186 175.650 175.800 0.060 0.000 1.102 56 F CA -1.003 56.839 58.000 -0.264 0.000 0.952 56 F CB 0.696 39.328 39.000 -0.613 0.000 1.326 56 F HN 0.363 nan 8.300 nan 0.000 0.456 57 S N 0.281 116.130 115.700 0.248 0.000 2.686 57 S HA 0.270 4.741 4.470 0.001 0.000 0.270 57 S C 0.906 175.478 174.600 -0.047 0.000 1.194 57 S CA -0.811 57.438 58.200 0.082 0.000 0.990 57 S CB 1.182 64.414 63.200 0.054 0.000 1.029 57 S HN 0.775 nan 8.310 nan 0.000 0.560 58 K N 0.427 120.734 120.400 -0.156 0.000 2.442 58 K HA -0.100 4.220 4.320 0.001 0.000 0.198 58 K C 0.235 176.560 176.600 -0.459 0.000 1.042 58 K CA 1.199 57.298 56.287 -0.313 0.000 0.958 58 K CB -0.177 32.184 32.500 -0.232 0.000 0.766 58 K HN 0.620 nan 8.250 nan 0.000 0.474 59 D N -2.480 117.761 120.400 -0.264 0.000 2.358 59 D HA -0.030 4.610 4.640 0.001 0.000 0.224 59 D C -0.338 175.944 176.300 -0.030 0.000 1.123 59 D CA -0.284 53.595 54.000 -0.201 0.000 0.833 59 D CB -0.374 40.398 40.800 -0.048 0.000 0.946 59 D HN 0.318 nan 8.370 nan 0.000 0.505 60 W N -0.071 121.269 121.300 0.065 0.000 1.828 60 W HA -0.291 4.369 4.660 0.001 0.000 0.253 60 W C 0.137 176.600 176.519 -0.094 0.000 1.019 60 W CA 0.365 57.699 57.345 -0.018 0.000 0.447 60 W CB -2.266 27.136 29.460 -0.096 0.000 2.033 60 W HN 0.212 nan 8.180 nan 0.000 1.268 61 S N 0.736 116.527 115.700 0.152 0.000 2.513 61 S HA 0.640 5.110 4.470 0.001 0.000 0.276 61 S C -0.219 174.326 174.600 -0.091 0.000 1.254 61 S CA -0.767 57.471 58.200 0.063 0.000 1.053 61 S CB 0.694 63.940 63.200 0.078 0.000 0.958 61 S HN 0.079 nan 8.310 nan 0.000 0.491 62 F N 2.364 122.123 119.950 -0.318 0.000 2.410 62 F HA 0.461 4.989 4.527 0.001 0.000 0.334 62 F C 0.298 175.728 175.800 -0.616 0.000 1.134 62 F CA -0.403 57.313 58.000 -0.475 0.000 1.227 62 F CB 0.642 39.238 39.000 -0.674 0.000 1.194 62 F HN 0.749 nan 8.300 nan 0.000 0.571 63 Y N 0.214 120.469 120.300 -0.075 0.000 2.470 63 Y HA 0.791 5.341 4.550 0.001 0.000 0.341 63 Y C -1.963 174.088 175.900 0.250 0.000 1.021 63 Y CA -1.640 56.478 58.100 0.032 0.000 1.025 63 Y CB 0.881 39.365 38.460 0.039 0.000 1.266 63 Y HN 0.423 nan 8.280 nan 0.000 0.448 64 L N 4.442 125.937 121.223 0.454 0.000 2.370 64 L HA 0.588 4.928 4.340 0.001 0.000 0.266 64 L C -1.423 175.761 176.870 0.525 0.000 1.002 64 L CA -1.225 53.871 54.840 0.427 0.000 0.818 64 L CB 2.379 44.710 42.059 0.454 0.000 1.325 64 L HN 0.735 nan 8.230 nan 0.000 0.418 65 L N 2.403 123.917 121.223 0.484 0.000 2.298 65 L HA 0.506 4.846 4.340 0.001 0.000 0.284 65 L C -1.390 175.702 176.870 0.370 0.000 1.013 65 L CA 0.002 55.154 54.840 0.521 0.000 0.824 65 L CB 0.863 43.209 42.059 0.478 0.000 1.221 65 L HN 0.255 nan 8.230 nan 0.000 0.418 66 Y N 5.465 125.898 120.300 0.221 0.000 2.341 66 Y HA 0.608 5.159 4.550 0.001 0.000 0.337 66 Y C -0.624 175.325 175.900 0.082 0.000 1.014 66 Y CA -0.185 57.962 58.100 0.078 0.000 1.111 66 Y CB 1.387 39.864 38.460 0.028 0.000 1.194 66 Y HN 0.590 nan 8.280 nan 0.000 0.462 67 Y N -0.549 119.805 120.300 0.089 0.000 2.571 67 Y HA 0.776 5.327 4.550 0.001 0.000 0.341 67 Y C -0.821 175.108 175.900 0.048 0.000 1.076 67 Y CA -1.264 56.850 58.100 0.025 0.000 1.029 67 Y CB 1.869 40.348 38.460 0.031 0.000 1.308 67 Y HN 0.500 nan 8.280 nan 0.000 0.461 68 T N 0.895 115.544 114.554 0.158 0.000 2.923 68 T HA 0.300 4.650 4.350 0.001 0.000 0.311 68 T C -1.721 172.963 174.700 -0.026 0.000 1.183 68 T CA -0.647 61.490 62.100 0.062 0.000 1.020 68 T CB 1.700 70.545 68.868 -0.038 0.000 1.165 68 T HN 0.889 nan 8.240 nan 0.000 0.482 69 E N 3.106 123.228 120.200 -0.130 0.000 2.259 69 E HA 0.533 4.883 4.350 0.001 0.000 0.281 69 E C -0.832 175.751 176.600 -0.028 0.000 1.037 69 E CA -0.605 55.591 56.400 -0.340 0.000 0.854 69 E CB 0.355 29.731 29.700 -0.540 0.000 1.051 69 E HN 0.452 nan 8.360 nan 0.000 0.409 70 F N 0.883 120.647 119.950 -0.310 0.000 2.692 70 F HA 0.654 5.181 4.527 0.001 0.000 0.320 70 F C -1.237 174.473 175.800 -0.150 0.000 1.123 70 F CA -1.428 56.449 58.000 -0.205 0.000 0.961 70 F CB 1.517 40.314 39.000 -0.338 0.000 1.383 70 F HN 0.088 nan 8.300 nan 0.000 0.483 71 T N 2.908 117.269 114.554 -0.321 0.000 3.078 71 T HA 0.475 4.825 4.350 0.001 0.000 0.328 71 T C -2.944 171.662 174.700 -0.157 0.000 0.987 71 T CA -0.935 60.931 62.100 -0.390 0.000 1.049 71 T CB 1.341 70.112 68.868 -0.162 0.000 1.011 71 T HN 0.414 nan 8.240 nan 0.000 0.463 72 P HA 0.455 nan 4.420 nan 0.000 0.275 72 P C -0.383 177.019 177.300 0.169 0.000 1.228 72 P CA -0.321 62.933 63.100 0.256 0.000 0.786 72 P CB 0.643 32.583 31.700 0.401 0.000 0.927 73 T N -2.643 112.034 114.554 0.205 0.000 2.901 73 T HA 0.325 4.675 4.350 0.001 0.000 0.293 73 T C 0.870 175.639 174.700 0.116 0.000 1.084 73 T CA -0.789 61.381 62.100 0.116 0.000 1.008 73 T CB 1.474 70.384 68.868 0.071 0.000 1.170 73 T HN 0.275 nan 8.240 nan 0.000 0.509 74 E N 0.121 120.365 120.200 0.073 0.000 2.273 74 E HA -0.166 4.184 4.350 0.001 0.000 0.198 74 E C 1.647 178.274 176.600 0.045 0.000 1.002 74 E CA 1.155 57.587 56.400 0.054 0.000 0.828 74 E CB 0.002 29.721 29.700 0.032 0.000 0.747 74 E HN 0.545 nan 8.360 nan 0.000 0.491 75 K N 0.666 121.090 120.400 0.040 0.000 2.020 75 K HA -0.029 4.292 4.320 0.001 0.000 0.206 75 K C 0.206 176.811 176.600 0.008 0.000 1.038 75 K CA 0.656 56.955 56.287 0.020 0.000 0.947 75 K CB -0.003 32.504 32.500 0.012 0.000 0.744 75 K HN 0.013 nan 8.250 nan 0.000 0.442 76 D N 1.968 122.370 120.400 0.004 0.000 2.401 76 D HA 0.004 4.644 4.640 0.001 0.000 0.254 76 D C -0.454 175.765 176.300 -0.135 0.000 1.192 76 D CA 0.462 54.406 54.000 -0.094 0.000 0.885 76 D CB 0.701 41.433 40.800 -0.114 0.000 1.147 76 D HN 0.069 nan 8.370 nan 0.000 0.478 77 E N 1.925 122.005 120.200 -0.199 0.000 2.214 77 E HA 0.321 4.671 4.350 0.001 0.000 0.274 77 E C -1.152 175.289 176.600 -0.265 0.000 0.977 77 E CA -0.725 55.624 56.400 -0.086 0.000 0.827 77 E CB 0.801 30.498 29.700 -0.005 0.000 1.130 77 E HN 0.374 nan 8.360 nan 0.000 0.394 78 Y N 0.394 120.856 120.300 0.271 0.000 2.499 78 Y HA 0.693 5.243 4.550 0.001 0.000 0.347 78 Y C 0.135 176.149 175.900 0.190 0.000 0.987 78 Y CA -0.540 57.683 58.100 0.205 0.000 1.044 78 Y CB 2.327 40.895 38.460 0.180 0.000 1.245 78 Y HN 0.625 nan 8.280 nan 0.000 0.461 79 A N 0.443 123.411 122.820 0.246 0.000 2.568 79 A HA 0.766 5.087 4.320 0.001 0.000 0.291 79 A C -1.909 175.724 177.584 0.082 0.000 1.159 79 A CA -0.747 51.386 52.037 0.160 0.000 0.679 79 A CB 1.342 20.407 19.000 0.108 0.000 1.285 79 A HN 0.828 nan 8.150 nan 0.000 0.428 80 c N 0.409 119.041 118.600 0.052 0.000 2.481 80 c HA 0.778 5.348 4.570 0.001 0.000 0.324 80 c C -0.361 173.716 174.090 -0.020 0.000 1.170 80 c CA -0.462 55.865 56.329 -0.002 0.000 1.361 80 c CB 0.581 43.084 42.510 -0.013 0.000 1.977 80 c HN 0.894 nan 8.230 nan 0.000 0.459 81 R N 4.677 125.146 120.500 -0.051 0.000 2.295 81 R HA 0.770 5.110 4.340 0.001 0.000 0.324 81 R C -1.517 174.719 176.300 -0.106 0.000 0.968 81 R CA -0.249 55.815 56.100 -0.060 0.000 0.837 81 R CB 1.157 31.429 30.300 -0.047 0.000 1.133 81 R HN 0.645 nan 8.270 nan 0.000 0.450 82 V N 4.777 124.630 119.914 -0.102 0.000 2.588 82 V HA 0.385 4.506 4.120 0.001 0.000 0.304 82 V C -0.486 175.542 176.094 -0.109 0.000 1.042 82 V CA -0.898 61.315 62.300 -0.145 0.000 0.877 82 V CB 1.793 33.520 31.823 -0.160 0.000 0.996 82 V HN 0.838 nan 8.190 nan 0.000 0.425 83 N N 2.521 121.150 118.700 -0.118 0.000 2.296 83 N HA 0.471 5.211 4.740 0.001 0.000 0.294 83 N C -1.602 173.879 175.510 -0.048 0.000 1.033 83 N CA -0.497 52.510 53.050 -0.073 0.000 0.839 83 N CB 1.690 40.135 38.487 -0.071 0.000 1.395 83 N HN 0.912 nan 8.380 nan 0.000 0.479 84 H N 2.584 121.573 119.070 -0.136 0.000 2.928 84 H HA 0.154 4.710 4.556 0.001 0.000 0.371 84 H C 0.191 175.477 175.328 -0.070 0.000 1.186 84 H CA -0.558 55.410 56.048 -0.133 0.000 1.134 84 H CB 2.363 32.031 29.762 -0.156 0.000 1.824 84 H HN 0.329 nan 8.280 nan 0.000 0.554 85 V N 2.846 122.383 119.914 -0.628 0.000 2.982 85 V HA -0.196 3.924 4.120 0.001 0.000 0.265 85 V C 1.883 177.896 176.094 -0.136 0.000 1.122 85 V CA 2.696 64.784 62.300 -0.352 0.000 1.143 85 V CB -0.625 30.966 31.823 -0.385 0.000 0.726 85 V HN 0.888 nan 8.190 nan 0.000 0.507 86 T N -2.916 111.651 114.554 0.021 0.000 3.081 86 T HA 0.267 4.618 4.350 0.001 0.000 0.250 86 T C 0.442 175.194 174.700 0.088 0.000 1.100 86 T CA -0.033 62.147 62.100 0.133 0.000 1.038 86 T CB -0.128 68.906 68.868 0.276 0.000 0.962 86 T HN 0.305 nan 8.240 nan 0.000 0.516 87 L N 1.551 122.812 121.223 0.063 0.000 2.295 87 L HA 0.456 4.797 4.340 0.001 0.000 0.285 87 L C 1.159 178.033 176.870 0.006 0.000 1.035 87 L CA -0.734 54.127 54.840 0.034 0.000 0.806 87 L CB 1.830 43.907 42.059 0.031 0.000 1.214 87 L HN 0.028 nan 8.230 nan 0.000 0.426 88 S N 1.133 116.837 115.700 0.006 0.000 2.335 88 S HA -0.052 4.418 4.470 0.001 0.000 0.216 88 S C 0.477 175.072 174.600 -0.008 0.000 1.032 88 S CA 0.914 59.113 58.200 -0.002 0.000 1.000 88 S CB -0.032 63.169 63.200 0.002 0.000 0.928 88 S HN 0.616 nan 8.310 nan 0.000 0.434 89 Q N 1.607 121.404 119.800 -0.005 0.000 2.235 89 Q HA 0.397 4.737 4.340 0.001 0.000 0.256 89 Q C -2.702 173.290 176.000 -0.012 0.000 0.951 89 Q CA -2.483 53.314 55.803 -0.009 0.000 0.890 89 Q CB 0.761 29.495 28.738 -0.006 0.000 1.279 89 Q HN 0.194 nan 8.270 nan 0.000 0.444 90 P HA -0.054 nan 4.420 nan 0.000 0.265 90 P C -1.018 176.269 177.300 -0.021 0.000 1.193 90 P CA 0.213 63.297 63.100 -0.028 0.000 0.765 90 P CB 0.614 32.293 31.700 -0.036 0.000 0.823 91 K N 3.355 123.740 120.400 -0.025 0.000 2.227 91 K HA 0.415 4.735 4.320 0.001 0.000 0.280 91 K C -0.440 176.150 176.600 -0.016 0.000 1.041 91 K CA -0.588 55.690 56.287 -0.015 0.000 0.905 91 K CB 0.192 32.685 32.500 -0.012 0.000 1.068 91 K HN 0.399 nan 8.250 nan 0.000 0.470 92 I N 4.382 124.951 120.570 -0.002 0.000 2.378 92 I HA 0.301 4.471 4.170 0.001 0.000 0.291 92 I C -0.869 175.264 176.117 0.026 0.000 0.992 92 I CA -1.107 60.197 61.300 0.007 0.000 1.154 92 I CB 1.883 39.888 38.000 0.009 0.000 1.315 92 I HN 0.197 nan 8.210 nan 0.000 0.448 93 V N 5.925 125.864 119.914 0.041 0.000 2.577 93 V HA 0.369 4.489 4.120 0.001 0.000 0.303 93 V C -0.002 176.154 176.094 0.104 0.000 1.042 93 V CA -1.032 61.309 62.300 0.068 0.000 0.872 93 V CB 1.739 33.607 31.823 0.074 0.000 0.998 93 V HN 0.658 nan 8.190 nan 0.000 0.423 94 K N 2.334 122.804 120.400 0.117 0.000 2.118 94 K HA 0.315 4.635 4.320 0.001 0.000 0.240 94 K C -0.867 175.889 176.600 0.260 0.000 1.035 94 K CA -0.371 56.016 56.287 0.166 0.000 0.899 94 K CB 1.006 33.578 32.500 0.120 0.000 1.085 94 K HN 0.672 nan 8.250 nan 0.000 0.498 95 W N 2.232 123.596 121.300 0.107 0.000 2.296 95 W HA 0.206 4.867 4.660 0.001 0.000 0.316 95 W C -1.172 175.424 176.519 0.128 0.000 1.022 95 W CA -0.774 56.644 57.345 0.122 0.000 1.324 95 W CB 0.638 30.181 29.460 0.139 0.000 1.227 95 W HN 0.429 nan 8.180 nan 0.000 0.409 96 D N 4.710 124.950 120.400 -0.267 0.000 2.274 96 D HA 0.157 4.798 4.640 0.001 0.000 0.239 96 D C 1.688 177.583 176.300 -0.675 0.000 1.104 96 D CA -0.296 53.462 54.000 -0.404 0.000 0.840 96 D CB 1.281 41.990 40.800 -0.151 0.000 1.100 96 D HN 0.519 nan 8.370 nan 0.000 0.477 97 R N 2.700 122.714 120.500 -0.809 0.000 2.249 97 R HA -0.099 4.242 4.340 0.001 0.000 0.230 97 R C -0.165 176.011 176.300 -0.206 0.000 1.121 97 R CA 0.955 56.656 56.100 -0.666 0.000 0.997 97 R CB -0.022 29.980 30.300 -0.496 0.000 0.867 97 R HN 0.450 nan 8.270 nan 0.000 0.465 98 D N -0.481 119.828 120.400 -0.152 0.000 2.441 98 D HA 0.172 4.812 4.640 0.001 0.000 0.210 98 D C 0.524 176.817 176.300 -0.012 0.000 1.102 98 D CA -0.007 53.965 54.000 -0.047 0.000 0.840 98 D CB 0.415 41.189 40.800 -0.043 0.000 0.990 98 D HN 0.043 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.589 119.600 -0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.319 55.300 0.031 0.000 0.988 99 M CB 0.000 32.619 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411