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 3fru_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 0.000 176.129 176.117 0.019 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 1 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 2 Q N 3.307 123.149 119.800 0.071 0.000 2.387 2 Q HA 0.714 5.054 4.340 -0.000 0.000 0.273 2 Q C -1.398 174.706 176.000 0.173 0.000 1.089 2 Q CA -1.233 54.662 55.803 0.153 0.000 0.824 2 Q CB 3.161 31.978 28.738 0.131 0.000 1.367 2 Q HN 0.538 nan 8.270 nan 0.000 0.443 3 K N 1.456 122.013 120.400 0.262 0.000 2.535 3 K HA 0.338 4.658 4.320 -0.000 0.000 0.250 3 K C -1.207 175.535 176.600 0.236 0.000 0.948 3 K CA -0.468 55.953 56.287 0.224 0.000 0.796 3 K CB 2.257 34.893 32.500 0.227 0.000 1.216 3 K HN 0.565 nan 8.250 nan 0.000 0.432 4 T N 3.594 118.243 114.554 0.158 0.000 2.919 4 T HA 0.188 4.538 4.350 -0.000 0.000 0.302 4 T C -2.122 172.602 174.700 0.039 0.000 1.031 4 T CA -1.195 60.960 62.100 0.092 0.000 1.127 4 T CB 0.318 69.235 68.868 0.081 0.000 0.952 4 T HN 0.321 nan 8.240 nan 0.000 0.540 5 P HA 0.181 nan 4.420 nan 0.000 0.275 5 P C -0.724 176.565 177.300 -0.017 0.000 1.227 5 P CA -0.559 62.504 63.100 -0.061 0.000 0.781 5 P CB 0.634 32.130 31.700 -0.340 0.000 0.906 6 Q N 2.551 122.367 119.800 0.027 0.000 2.235 6 Q HA 0.529 4.869 4.340 -0.000 0.000 0.250 6 Q C -1.137 174.861 176.000 -0.004 0.000 0.909 6 Q CA -0.335 55.481 55.803 0.021 0.000 0.910 6 Q CB 0.525 29.283 28.738 0.035 0.000 1.223 6 Q HN 0.378 nan 8.270 nan 0.000 0.432 7 I N 3.451 124.031 120.570 0.017 0.000 2.478 7 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 7 I C -0.952 175.220 176.117 0.091 0.000 1.042 7 I CA -0.679 60.636 61.300 0.026 0.000 1.067 7 I CB 2.064 40.069 38.000 0.007 0.000 1.233 7 I HN 0.655 nan 8.210 nan 0.000 0.431 8 Q N 5.024 124.915 119.800 0.152 0.000 2.323 8 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 8 Q C -1.372 174.781 176.000 0.256 0.000 1.048 8 Q CA -0.744 55.212 55.803 0.255 0.000 0.792 8 Q CB 3.616 32.574 28.738 0.367 0.000 1.280 8 Q HN 0.416 nan 8.270 nan 0.000 0.441 9 V N 3.435 123.509 119.914 0.266 0.000 2.495 9 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 9 V C -0.993 175.336 176.094 0.392 0.000 1.031 9 V CA -0.708 61.695 62.300 0.171 0.000 0.871 9 V CB 0.355 32.295 31.823 0.195 0.000 0.988 9 V HN 0.768 nan 8.190 nan 0.000 0.432 10 Y N 1.387 121.762 120.300 0.124 0.000 2.713 10 Y HA 0.763 5.313 4.550 -0.000 0.000 0.335 10 Y C -0.319 175.575 175.900 -0.011 0.000 1.222 10 Y CA -1.117 57.102 58.100 0.197 0.000 1.061 10 Y CB 1.051 39.613 38.460 0.170 0.000 1.314 10 Y HN 0.587 nan 8.280 nan 0.000 0.453 11 S N 0.406 116.292 115.700 0.310 0.000 2.651 11 S HA 0.504 4.974 4.470 -0.000 0.000 0.291 11 S C 0.560 175.283 174.600 0.205 0.000 1.141 11 S CA -0.505 57.788 58.200 0.155 0.000 1.027 11 S CB 2.258 65.624 63.200 0.276 0.000 1.043 11 S HN 0.990 nan 8.310 nan 0.000 0.530 12 R N 0.328 120.882 120.500 0.090 0.000 2.073 12 R HA 0.057 4.397 4.340 -0.000 0.000 0.229 12 R C 0.276 176.468 176.300 -0.181 0.000 1.120 12 R CA 1.126 57.165 56.100 -0.102 0.000 0.967 12 R CB -0.112 30.008 30.300 -0.300 0.000 0.862 12 R HN 0.769 nan 8.270 nan 0.000 0.436 13 H N -0.662 118.522 119.070 0.190 0.000 2.651 13 H HA 0.339 4.895 4.556 -0.000 0.000 0.353 13 H C -2.324 173.097 175.328 0.155 0.000 1.178 13 H CA -2.931 53.204 56.048 0.145 0.000 1.224 13 H CB 0.962 30.807 29.762 0.137 0.000 1.702 13 H HN -0.033 nan 8.280 nan 0.000 0.550 14 P HA 0.011 nan 4.420 nan 0.000 0.262 14 P C -2.264 175.153 177.300 0.196 0.000 1.199 14 P CA -0.671 62.542 63.100 0.189 0.000 0.763 14 P CB -0.231 31.546 31.700 0.128 0.000 0.790 15 P HA 0.174 nan 4.420 nan 0.000 0.271 15 P C -0.704 176.679 177.300 0.137 0.000 1.216 15 P CA 0.141 63.382 63.100 0.234 0.000 0.776 15 P CB 1.153 33.115 31.700 0.437 0.000 0.881 16 E N 1.400 121.650 120.200 0.084 0.000 2.307 16 E HA 0.196 4.546 4.350 -0.000 0.000 0.280 16 E C -0.772 175.834 176.600 0.009 0.000 0.900 16 E CA -0.850 55.575 56.400 0.042 0.000 0.790 16 E CB 1.022 30.736 29.700 0.024 0.000 1.261 16 E HN 0.349 nan 8.360 nan 0.000 0.405 17 N N 1.028 119.742 118.700 0.022 0.000 2.292 17 N HA 0.027 4.766 4.740 -0.000 0.000 0.258 17 N C 1.104 176.605 175.510 -0.016 0.000 1.261 17 N CA 1.795 54.851 53.050 0.011 0.000 0.845 17 N CB 0.745 39.248 38.487 0.027 0.000 1.064 17 N HN 0.927 nan 8.380 nan 0.000 0.471 18 G N 0.653 109.432 108.800 -0.036 0.000 2.184 18 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 18 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 18 G C 0.184 175.045 174.900 -0.065 0.000 0.975 18 G CA 0.491 45.566 45.100 -0.042 0.000 0.642 18 G HN 0.564 nan 8.290 nan 0.000 0.536 19 K N 1.143 121.489 120.400 -0.091 0.000 2.358 19 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 19 K C -2.422 174.077 176.600 -0.167 0.000 0.956 19 K CA -2.242 53.986 56.287 -0.099 0.000 0.834 19 K CB 1.807 34.270 32.500 -0.062 0.000 1.102 19 K HN -0.023 nan 8.250 nan 0.000 0.431 20 P HA 0.019 nan 4.420 nan 0.000 0.265 20 P C -0.757 176.403 177.300 -0.233 0.000 1.187 20 P CA 0.040 63.002 63.100 -0.229 0.000 0.766 20 P CB 0.580 32.172 31.700 -0.180 0.000 0.820 21 N N 1.217 119.705 118.700 -0.354 0.000 3.588 21 N HA 0.489 5.229 4.740 -0.000 0.000 0.340 21 N C -1.824 173.511 175.510 -0.292 0.000 1.609 21 N CA -0.363 52.588 53.050 -0.165 0.000 0.811 21 N CB 0.844 39.264 38.487 -0.112 0.000 2.184 21 N HN 0.088 nan 8.380 nan 0.000 0.577 22 F N 0.823 120.898 119.950 0.208 0.000 2.574 22 F HA 0.492 5.019 4.527 -0.000 0.000 0.313 22 F C -0.375 175.426 175.800 0.002 0.000 1.130 22 F CA -0.698 57.396 58.000 0.158 0.000 0.936 22 F CB 1.620 40.643 39.000 0.038 0.000 1.219 22 F HN 0.217 nan 8.300 nan 0.000 0.445 23 L N 4.442 125.529 121.223 -0.227 0.000 2.282 23 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 23 L C -0.968 175.653 176.870 -0.414 0.000 1.033 23 L CA -0.097 54.300 54.840 -0.739 0.000 0.807 23 L CB 0.513 41.650 42.059 -1.536 0.000 1.209 23 L HN 0.478 nan 8.230 nan 0.000 0.423 24 N N 3.888 122.308 118.700 -0.468 0.000 2.362 24 N HA 0.386 5.126 4.740 -0.000 0.000 0.298 24 N C -1.460 173.765 175.510 -0.476 0.000 1.048 24 N CA -0.360 52.412 53.050 -0.463 0.000 0.858 24 N CB 1.925 39.977 38.487 -0.724 0.000 1.218 24 N HN 0.625 nan 8.380 nan 0.000 0.488 25 c N 3.826 122.277 118.600 -0.248 0.000 2.321 25 c HA 0.408 4.978 4.570 -0.000 0.000 0.323 25 c C -0.961 173.142 174.090 0.021 0.000 1.191 25 c CA -0.772 55.484 56.329 -0.120 0.000 1.455 25 c CB -1.343 41.126 42.510 -0.068 0.000 2.083 25 c HN 0.669 nan 8.230 nan 0.000 0.442 26 Y N 5.982 126.245 120.300 -0.062 0.000 2.404 26 Y HA 0.621 5.171 4.550 -0.000 0.000 0.344 26 Y C -0.495 175.476 175.900 0.117 0.000 0.970 26 Y CA -0.515 57.625 58.100 0.067 0.000 1.180 26 Y CB 1.058 39.622 38.460 0.173 0.000 1.138 26 Y HN 0.531 nan 8.280 nan 0.000 0.510 27 V N 6.885 126.727 119.914 -0.120 0.000 2.347 27 V HA 0.595 4.715 4.120 -0.000 0.000 0.280 27 V C -0.269 175.786 176.094 -0.066 0.000 1.021 27 V CA -0.231 62.007 62.300 -0.104 0.000 0.847 27 V CB 0.772 32.559 31.823 -0.060 0.000 0.990 27 V HN 0.855 nan 8.190 nan 0.000 0.444 28 S N 2.846 118.509 115.700 -0.062 0.000 2.732 28 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 28 S C -0.216 174.512 174.600 0.213 0.000 1.159 28 S CA -0.707 57.516 58.200 0.038 0.000 0.847 28 S CB 1.759 64.760 63.200 -0.331 0.000 1.169 28 S HN 0.646 nan 8.310 nan 0.000 0.501 29 Q N -0.412 119.467 119.800 0.131 0.000 2.480 29 Q HA -0.193 4.147 4.340 -0.000 0.000 0.265 29 Q C -0.583 175.546 176.000 0.215 0.000 1.072 29 Q CA 1.185 57.068 55.803 0.134 0.000 1.018 29 Q CB -2.021 26.782 28.738 0.107 0.000 1.433 29 Q HN 0.638 nan 8.270 nan 0.000 0.513 30 F N -2.394 117.624 119.950 0.113 0.000 2.509 30 F HA 0.879 5.406 4.527 -0.000 0.000 0.334 30 F C 0.138 176.100 175.800 0.270 0.000 1.060 30 F CA -1.060 56.991 58.000 0.085 0.000 0.997 30 F CB 1.251 40.153 39.000 -0.164 0.000 1.271 30 F HN 0.004 nan 8.300 nan 0.000 0.488 31 H N 0.523 119.852 119.070 0.431 0.000 3.141 31 H HA 0.235 4.791 4.556 -0.000 0.000 0.309 31 H C -3.107 172.435 175.328 0.356 0.000 1.083 31 H CA -1.243 55.018 56.048 0.355 0.000 1.466 31 H CB 2.536 32.450 29.762 0.254 0.000 2.095 31 H HN 0.504 nan 8.280 nan 0.000 0.467 32 P HA 0.127 nan 4.420 nan 0.000 0.273 32 P C -2.177 175.146 177.300 0.039 0.000 1.250 32 P CA -1.126 62.032 63.100 0.096 0.000 0.793 32 P CB 0.805 32.544 31.700 0.065 0.000 1.011 33 P HA -0.052 nan 4.420 nan 0.000 0.230 33 P C 0.177 177.439 177.300 -0.063 0.000 1.158 33 P CA 0.981 63.780 63.100 -0.501 0.000 0.769 33 P CB 0.184 31.164 31.700 -1.200 0.000 0.807 34 Q N 0.466 120.249 119.800 -0.029 0.000 2.297 34 Q HA 0.472 4.812 4.340 -0.000 0.000 0.267 34 Q C 0.094 176.127 176.000 0.055 0.000 1.006 34 Q CA 0.734 56.530 55.803 -0.011 0.000 0.896 34 Q CB 0.463 29.173 28.738 -0.046 0.000 1.186 34 Q HN 0.195 nan 8.270 nan 0.000 0.392 35 I N 0.780 121.352 120.570 0.003 0.000 2.947 35 I HA 0.298 4.468 4.170 -0.000 0.000 0.301 35 I C -1.476 174.605 176.117 -0.059 0.000 1.453 35 I CA -0.514 60.760 61.300 -0.043 0.000 0.984 35 I CB 2.128 39.979 38.000 -0.248 0.000 1.333 35 I HN 0.535 nan 8.210 nan 0.000 0.475 36 E N 5.613 125.772 120.200 -0.068 0.000 2.248 36 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 36 E C -1.522 175.039 176.600 -0.065 0.000 0.877 36 E CA -0.611 55.757 56.400 -0.052 0.000 0.759 36 E CB 2.789 32.467 29.700 -0.036 0.000 1.182 36 E HN 0.339 nan 8.360 nan 0.000 0.418 37 I N 2.716 123.256 120.570 -0.050 0.000 2.607 37 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 37 I C -0.748 175.350 176.117 -0.032 0.000 1.129 37 I CA -0.627 60.644 61.300 -0.048 0.000 1.042 37 I CB 2.055 40.026 38.000 -0.049 0.000 1.242 37 I HN 0.517 nan 8.210 nan 0.000 0.421 38 E N 6.044 126.226 120.200 -0.029 0.000 2.356 38 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 38 E C -2.000 174.587 176.600 -0.021 0.000 0.904 38 E CA -0.944 55.442 56.400 -0.023 0.000 0.757 38 E CB 2.764 32.453 29.700 -0.018 0.000 1.232 38 E HN 0.208 nan 8.360 nan 0.000 0.442 39 L N 2.296 123.505 121.223 -0.023 0.000 2.307 39 L HA 0.475 4.815 4.340 -0.000 0.000 0.282 39 L C -0.413 176.461 176.870 0.007 0.000 1.051 39 L CA -0.542 54.285 54.840 -0.020 0.000 0.804 39 L CB 1.015 43.044 42.059 -0.050 0.000 1.197 39 L HN 0.566 nan 8.230 nan 0.000 0.431 40 L N 3.457 124.697 121.223 0.027 0.000 2.342 40 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 40 L C -0.135 176.743 176.870 0.013 0.000 1.008 40 L CA -0.742 54.110 54.840 0.020 0.000 0.818 40 L CB 1.906 43.967 42.059 0.004 0.000 1.296 40 L HN 0.474 nan 8.230 nan 0.000 0.427 41 K N 2.892 123.261 120.400 -0.051 0.000 2.507 41 K HA 0.269 4.589 4.320 -0.000 0.000 0.253 41 K C -0.670 175.825 176.600 -0.175 0.000 0.969 41 K CA -0.473 55.679 56.287 -0.225 0.000 0.908 41 K CB 0.654 33.079 32.500 -0.125 0.000 1.127 41 K HN 0.668 nan 8.250 nan 0.000 0.437 42 N N 3.092 121.671 118.700 -0.201 0.000 2.725 42 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 42 N C 0.546 176.020 175.510 -0.061 0.000 1.031 42 N CA 1.470 54.454 53.050 -0.110 0.000 0.720 42 N CB -1.223 37.207 38.487 -0.095 0.000 0.930 42 N HN 1.119 nan 8.380 nan 0.000 0.543 43 G N -1.953 106.819 108.800 -0.047 0.000 2.212 43 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.266 43 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.266 43 G C 0.103 174.990 174.900 -0.021 0.000 0.978 43 G CA 1.101 46.186 45.100 -0.025 0.000 0.632 43 G HN 0.431 nan 8.290 nan 0.000 0.537 44 K N 0.622 121.007 120.400 -0.026 0.000 2.274 44 K HA 0.548 4.868 4.320 -0.000 0.000 0.262 44 K C 0.274 176.868 176.600 -0.010 0.000 0.961 44 K CA -0.912 55.365 56.287 -0.016 0.000 0.833 44 K CB 1.554 34.045 32.500 -0.015 0.000 1.102 44 K HN 0.388 nan 8.250 nan 0.000 0.436 45 K N 3.056 123.452 120.400 -0.006 0.000 2.550 45 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 45 K C -0.493 176.109 176.600 0.003 0.000 0.987 45 K CA 0.364 56.649 56.287 -0.003 0.000 1.048 45 K CB 0.220 32.717 32.500 -0.006 0.000 0.879 45 K HN 0.547 nan 8.250 nan 0.000 0.491 46 I N 7.163 127.739 120.570 0.009 0.000 2.331 46 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 46 I C -1.740 174.378 176.117 0.003 0.000 0.998 46 I CA -2.403 58.907 61.300 0.017 0.000 1.267 46 I CB 1.385 39.406 38.000 0.034 0.000 1.386 46 I HN 0.708 nan 8.210 nan 0.000 0.476 47 P HA 0.262 nan 4.420 nan 0.000 0.281 47 P C -0.945 176.349 177.300 -0.010 0.000 1.249 47 P CA -0.409 62.689 63.100 -0.004 0.000 0.810 47 P CB 0.471 32.170 31.700 -0.001 0.000 1.008 48 N N -0.842 117.848 118.700 -0.017 0.000 2.746 48 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 48 N C 0.352 175.837 175.510 -0.042 0.000 1.055 48 N CA 0.451 53.487 53.050 -0.024 0.000 0.699 48 N CB -1.780 36.696 38.487 -0.017 0.000 0.919 48 N HN 0.531 nan 8.380 nan 0.000 0.548 49 I N -3.222 117.316 120.570 -0.053 0.000 3.110 49 I HA 0.402 4.572 4.170 -0.000 0.000 0.314 49 I C 0.503 176.546 176.117 -0.123 0.000 1.020 49 I CA -0.560 60.686 61.300 -0.091 0.000 1.169 49 I CB 0.936 38.886 38.000 -0.084 0.000 1.437 49 I HN 0.007 nan 8.210 nan 0.000 0.595 50 E N 2.568 122.629 120.200 -0.231 0.000 2.222 50 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 50 E C -1.024 175.477 176.600 -0.165 0.000 0.963 50 E CA -0.996 55.243 56.400 -0.269 0.000 0.837 50 E CB 2.143 31.524 29.700 -0.532 0.000 1.183 50 E HN 0.504 nan 8.360 nan 0.000 0.403 51 M N 1.544 121.128 119.600 -0.027 0.000 2.324 51 M HA 0.200 4.680 4.480 -0.000 0.000 0.288 51 M C -0.211 176.165 176.300 0.128 0.000 1.097 51 M CA -0.707 54.642 55.300 0.082 0.000 0.928 51 M CB 2.056 34.686 32.600 0.051 0.000 1.648 51 M HN 0.610 nan 8.290 nan 0.000 0.460 52 S N 1.203 117.006 115.700 0.171 0.000 2.626 52 S HA 0.303 4.773 4.470 -0.000 0.000 0.257 52 S C -0.159 174.502 174.600 0.102 0.000 1.288 52 S CA -0.424 57.859 58.200 0.138 0.000 0.980 52 S CB 0.639 63.925 63.200 0.142 0.000 0.975 52 S HN 0.615 nan 8.310 nan 0.000 0.577 53 D N 0.566 121.011 120.400 0.075 0.000 2.372 53 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 53 D C -0.202 176.126 176.300 0.048 0.000 1.121 53 D CA -0.233 53.797 54.000 0.050 0.000 0.898 53 D CB 0.481 41.295 40.800 0.023 0.000 1.202 53 D HN 0.443 nan 8.370 nan 0.000 0.428 54 L N 1.864 123.119 121.223 0.054 0.000 2.369 54 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 54 L C 0.168 177.040 176.870 0.003 0.000 1.108 54 L CA 0.586 55.467 54.840 0.068 0.000 0.852 54 L CB 0.452 42.577 42.059 0.110 0.000 1.169 54 L HN 0.237 nan 8.230 nan 0.000 0.452 55 S N 4.294 119.852 115.700 -0.237 0.000 2.837 55 S HA 0.908 5.378 4.470 -0.000 0.000 0.314 55 S C -0.984 173.252 174.600 -0.606 0.000 1.098 55 S CA -0.381 57.531 58.200 -0.480 0.000 0.903 55 S CB 0.957 63.745 63.200 -0.687 0.000 1.310 55 S HN 0.553 nan 8.310 nan 0.000 0.581 56 F N -0.526 119.007 119.950 -0.695 0.000 2.719 56 F HA 0.780 5.307 4.527 -0.000 0.000 0.309 56 F C -0.620 175.103 175.800 -0.128 0.000 1.138 56 F CA -0.913 56.790 58.000 -0.494 0.000 0.943 56 F CB 0.688 39.243 39.000 -0.741 0.000 1.304 56 F HN 0.474 nan 8.300 nan 0.000 0.445 57 S N 0.431 116.296 115.700 0.275 0.000 2.768 57 S HA 0.422 4.892 4.470 -0.000 0.000 0.300 57 S C 0.744 175.304 174.600 -0.067 0.000 1.122 57 S CA -0.905 57.370 58.200 0.124 0.000 0.995 57 S CB 1.554 64.817 63.200 0.104 0.000 1.195 57 S HN 0.808 nan 8.310 nan 0.000 0.547 58 K N 0.836 121.138 120.400 -0.163 0.000 2.173 58 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 58 K C 0.767 177.043 176.600 -0.539 0.000 1.046 58 K CA 1.943 58.035 56.287 -0.326 0.000 0.929 58 K CB -0.336 32.047 32.500 -0.195 0.000 0.720 58 K HN 0.733 nan 8.250 nan 0.000 0.453 59 D N -2.473 117.722 120.400 -0.343 0.000 2.342 59 D HA -0.067 4.573 4.640 -0.000 0.000 0.221 59 D C -0.212 175.997 176.300 -0.151 0.000 1.101 59 D CA -0.118 53.722 54.000 -0.266 0.000 0.837 59 D CB -0.445 40.329 40.800 -0.044 0.000 0.938 59 D HN 0.413 nan 8.370 nan 0.000 0.508 60 W N -0.063 121.212 121.300 -0.041 0.000 1.628 60 W HA -0.300 4.360 4.660 -0.000 0.000 0.245 60 W C 0.415 176.800 176.519 -0.224 0.000 0.995 60 W CA 0.478 57.693 57.345 -0.216 0.000 0.424 60 W CB -2.395 26.939 29.460 -0.209 0.000 2.004 60 W HN 0.194 nan 8.180 nan 0.000 1.271 61 S N 0.745 116.496 115.700 0.086 0.000 2.580 61 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 61 S C -0.171 174.369 174.600 -0.101 0.000 1.329 61 S CA -0.661 57.599 58.200 0.100 0.000 1.036 61 S CB 0.951 64.228 63.200 0.129 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.543 121.303 119.950 -0.316 0.000 2.378 62 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 62 F C 0.249 175.732 175.800 -0.528 0.000 1.155 62 F CA -0.313 57.351 58.000 -0.561 0.000 1.157 62 F CB 0.804 39.186 39.000 -1.029 0.000 1.252 62 F HN 0.787 nan 8.300 nan 0.000 0.550 63 Y N 0.363 120.600 120.300 -0.104 0.000 2.581 63 Y HA 0.793 5.343 4.550 -0.000 0.000 0.337 63 Y C -1.634 174.374 175.900 0.180 0.000 1.108 63 Y CA -1.868 56.246 58.100 0.023 0.000 1.033 63 Y CB 1.233 39.709 38.460 0.026 0.000 1.318 63 Y HN 0.657 nan 8.280 nan 0.000 0.459 64 I N 2.535 123.367 120.570 0.438 0.000 2.947 64 I HA 0.581 4.751 4.170 -0.000 0.000 0.301 64 I C -2.339 174.004 176.117 0.375 0.000 1.453 64 I CA -1.177 60.342 61.300 0.366 0.000 0.984 64 I CB 2.418 40.583 38.000 0.275 0.000 1.333 64 I HN 0.870 nan 8.210 nan 0.000 0.475 65 L N 5.716 127.128 121.223 0.315 0.000 2.381 65 L HA 0.895 5.235 4.340 -0.000 0.000 0.274 65 L C -0.938 176.053 176.870 0.202 0.000 0.988 65 L CA -0.012 54.984 54.840 0.259 0.000 0.824 65 L CB 1.598 43.767 42.059 0.184 0.000 1.263 65 L HN 0.628 nan 8.230 nan 0.000 0.410 66 A N 4.378 127.285 122.820 0.146 0.000 2.304 66 A HA 0.838 5.158 4.320 -0.000 0.000 0.323 66 A C -1.131 176.532 177.584 0.132 0.000 1.195 66 A CA -0.329 51.780 52.037 0.120 0.000 0.826 66 A CB 0.459 19.479 19.000 0.034 0.000 1.184 66 A HN 0.937 nan 8.150 nan 0.000 0.496 67 H N -0.380 118.649 119.070 -0.069 0.000 3.042 67 H HA 0.836 5.392 4.556 -0.000 0.000 0.346 67 H C -1.526 173.770 175.328 -0.053 0.000 1.294 67 H CA -0.254 55.736 56.048 -0.097 0.000 1.141 67 H CB 1.393 31.103 29.762 -0.087 0.000 1.872 67 H HN 0.682 nan 8.280 nan 0.000 0.541 68 T N -0.165 114.378 114.554 -0.018 0.000 2.802 68 T HA 0.219 4.569 4.350 -0.000 0.000 0.311 68 T C -1.238 173.495 174.700 0.056 0.000 1.405 68 T CA -0.662 61.418 62.100 -0.034 0.000 1.016 68 T CB 2.270 71.085 68.868 -0.088 0.000 1.352 68 T HN 0.689 nan 8.240 nan 0.000 0.498 69 E N 1.082 121.309 120.200 0.045 0.000 2.366 69 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 69 E C -0.915 175.710 176.600 0.042 0.000 1.051 69 E CA -0.305 56.053 56.400 -0.069 0.000 0.884 69 E CB 0.491 30.096 29.700 -0.159 0.000 1.006 69 E HN 0.420 nan 8.360 nan 0.000 0.417 70 F N -0.569 119.191 119.950 -0.318 0.000 2.741 70 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 70 F C -1.572 174.079 175.800 -0.249 0.000 1.149 70 F CA -1.089 56.743 58.000 -0.279 0.000 0.930 70 F CB 1.263 40.004 39.000 -0.431 0.000 1.312 70 F HN 0.126 nan 8.300 nan 0.000 0.450 71 T N 4.102 118.369 114.554 -0.479 0.000 2.934 71 T HA 0.453 4.803 4.350 -0.000 0.000 0.328 71 T C -2.818 171.626 174.700 -0.427 0.000 1.068 71 T CA -1.044 60.753 62.100 -0.505 0.000 1.018 71 T CB 1.153 69.890 68.868 -0.218 0.000 1.009 71 T HN 0.511 nan 8.240 nan 0.000 0.471 72 P HA 0.254 nan 4.420 nan 0.000 0.268 72 P C -0.205 177.122 177.300 0.046 0.000 1.208 72 P CA -0.055 62.974 63.100 -0.119 0.000 0.777 72 P CB 0.620 32.318 31.700 -0.004 0.000 0.875 73 T N -2.819 111.840 114.554 0.175 0.000 2.841 73 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 73 T C 0.952 175.732 174.700 0.134 0.000 1.166 73 T CA -0.560 61.611 62.100 0.118 0.000 1.007 73 T CB 1.840 70.768 68.868 0.100 0.000 1.253 73 T HN 0.280 nan 8.240 nan 0.000 0.511 74 E N 0.747 120.997 120.200 0.084 0.000 2.058 74 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 74 E C 2.021 178.664 176.600 0.071 0.000 0.997 74 E CA 2.664 59.105 56.400 0.068 0.000 0.801 74 E CB -0.556 29.168 29.700 0.041 0.000 0.746 74 E HN 0.860 nan 8.360 nan 0.000 0.450 75 T N -2.083 112.510 114.554 0.064 0.000 3.057 75 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 75 T C 0.323 175.049 174.700 0.045 0.000 1.094 75 T CA 0.010 62.139 62.100 0.048 0.000 1.088 75 T CB -0.075 68.811 68.868 0.029 0.000 0.934 75 T HN -0.083 nan 8.240 nan 0.000 0.497 76 D N 1.929 122.370 120.400 0.068 0.000 2.350 76 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 76 D C -0.593 175.696 176.300 -0.018 0.000 1.119 76 D CA -0.098 53.895 54.000 -0.011 0.000 0.886 76 D CB 2.174 42.973 40.800 -0.001 0.000 1.195 76 D HN 0.173 nan 8.370 nan 0.000 0.437 77 V N 4.113 123.942 119.914 -0.140 0.000 2.398 77 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 77 V C -1.419 174.553 176.094 -0.203 0.000 1.026 77 V CA -0.452 61.822 62.300 -0.044 0.000 0.868 77 V CB 0.443 32.263 31.823 -0.005 0.000 0.982 77 V HN 0.332 nan 8.190 nan 0.000 0.443 78 Y N 4.817 125.252 120.300 0.224 0.000 2.420 78 Y HA 0.863 5.413 4.550 -0.000 0.000 0.334 78 Y C 0.493 176.473 175.900 0.133 0.000 1.094 78 Y CA 0.243 58.429 58.100 0.142 0.000 1.126 78 Y CB 2.179 40.694 38.460 0.091 0.000 1.217 78 Y HN 0.948 nan 8.280 nan 0.000 0.462 79 A N 0.755 123.685 122.820 0.184 0.000 2.588 79 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 79 A C -1.844 175.776 177.584 0.060 0.000 1.136 79 A CA -0.734 51.377 52.037 0.122 0.000 0.681 79 A CB 1.180 20.229 19.000 0.081 0.000 1.282 79 A HN 0.809 nan 8.150 nan 0.000 0.421 80 c N 0.255 118.880 118.600 0.042 0.000 2.498 80 c HA 0.897 5.467 4.570 -0.000 0.000 0.316 80 c C -0.318 173.776 174.090 0.006 0.000 1.209 80 c CA -0.438 55.896 56.329 0.009 0.000 1.518 80 c CB 0.882 43.392 42.510 0.000 0.000 2.147 80 c HN 1.046 nan 8.230 nan 0.000 0.483 81 R N 3.915 124.410 120.500 -0.008 0.000 2.513 81 R HA 0.779 5.119 4.340 -0.000 0.000 0.301 81 R C -1.348 174.935 176.300 -0.028 0.000 0.968 81 R CA -0.382 55.711 56.100 -0.012 0.000 0.872 81 R CB 1.714 32.009 30.300 -0.007 0.000 1.177 81 R HN 0.837 nan 8.270 nan 0.000 0.444 82 V N 2.095 121.987 119.914 -0.036 0.000 2.735 82 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 82 V C -1.435 174.634 176.094 -0.041 0.000 1.061 82 V CA -0.750 61.514 62.300 -0.059 0.000 0.913 82 V CB 2.081 33.839 31.823 -0.108 0.000 1.005 82 V HN 0.856 nan 8.190 nan 0.000 0.428 83 K N 4.859 125.236 120.400 -0.038 0.000 2.270 83 K HA 0.614 4.934 4.320 -0.000 0.000 0.255 83 K C -1.184 175.437 176.600 0.036 0.000 0.936 83 K CA -0.678 55.605 56.287 -0.007 0.000 0.809 83 K CB 1.694 34.184 32.500 -0.016 0.000 1.131 83 K HN 0.964 nan 8.250 nan 0.000 0.427 84 H N 0.915 119.934 119.070 -0.085 0.000 3.064 84 H HA 0.032 4.588 4.556 -0.000 0.000 0.352 84 H C 0.729 176.030 175.328 -0.044 0.000 1.260 84 H CA -0.502 55.493 56.048 -0.088 0.000 1.160 84 H CB 1.732 31.417 29.762 -0.128 0.000 1.879 84 H HN 0.359 nan 8.280 nan 0.000 0.544 85 V N 1.020 120.614 119.914 -0.533 0.000 2.453 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 85 V C 2.018 178.040 176.094 -0.120 0.000 1.068 85 V CA 2.373 64.494 62.300 -0.299 0.000 1.070 85 V CB -1.690 29.944 31.823 -0.315 0.000 0.664 85 V HN 0.818 nan 8.190 nan 0.000 0.461 86 T N -2.615 111.935 114.554 -0.007 0.000 3.160 86 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 86 T C 0.374 175.131 174.700 0.096 0.000 1.147 86 T CA 0.149 62.319 62.100 0.118 0.000 1.064 86 T CB -0.314 68.704 68.868 0.250 0.000 0.949 86 T HN 0.249 nan 8.240 nan 0.000 0.526 87 L N 1.904 123.174 121.223 0.078 0.000 2.287 87 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 87 L C 1.008 177.892 176.870 0.022 0.000 1.022 87 L CA -0.705 54.165 54.840 0.050 0.000 0.814 87 L CB 1.803 43.893 42.059 0.052 0.000 1.217 87 L HN -0.115 nan 8.230 nan 0.000 0.420 88 K N 2.045 122.456 120.400 0.017 0.000 2.283 88 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 88 K C 0.142 176.745 176.600 0.005 0.000 1.048 88 K CA 0.624 56.917 56.287 0.009 0.000 0.948 88 K CB 0.040 32.546 32.500 0.009 0.000 0.742 88 K HN 0.802 nan 8.250 nan 0.000 0.458 89 E N -0.597 119.607 120.200 0.007 0.000 2.430 89 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 89 E C -3.034 173.569 176.600 0.004 0.000 1.003 89 E CA -2.277 54.125 56.400 0.003 0.000 0.801 89 E CB 1.041 30.744 29.700 0.004 0.000 1.313 89 E HN -0.307 nan 8.360 nan 0.000 0.459 90 P HA 0.004 nan 4.420 nan 0.000 0.265 90 P C -1.155 176.145 177.300 -0.000 0.000 1.187 90 P CA -0.073 63.026 63.100 -0.002 0.000 0.766 90 P CB 0.443 32.140 31.700 -0.005 0.000 0.820 91 K N 1.932 122.330 120.400 -0.003 0.000 2.339 91 K HA 0.377 4.697 4.320 -0.000 0.000 0.264 91 K C -0.928 175.672 176.600 0.001 0.000 0.986 91 K CA -0.305 55.982 56.287 0.000 0.000 0.866 91 K CB 0.659 33.158 32.500 -0.002 0.000 1.103 91 K HN 0.347 nan 8.250 nan 0.000 0.441 92 T N 2.888 117.447 114.554 0.009 0.000 2.794 92 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 92 T C -0.913 173.804 174.700 0.028 0.000 0.987 92 T CA -0.553 61.556 62.100 0.016 0.000 0.993 92 T CB 1.405 70.282 68.868 0.015 0.000 0.939 92 T HN 0.260 nan 8.240 nan 0.000 0.449 93 V N 3.656 123.594 119.914 0.039 0.000 2.483 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 93 V C 0.323 176.471 176.094 0.090 0.000 1.027 93 V CA -0.916 61.419 62.300 0.060 0.000 0.855 93 V CB 1.981 33.841 31.823 0.061 0.000 0.995 93 V HN 0.961 nan 8.190 nan 0.000 0.424 94 T N 4.156 118.770 114.554 0.101 0.000 2.884 94 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 94 T C -0.328 174.507 174.700 0.224 0.000 0.998 94 T CA -0.066 62.121 62.100 0.144 0.000 1.124 94 T CB 0.476 69.405 68.868 0.101 0.000 0.931 94 T HN 0.663 nan 8.240 nan 0.000 0.531 95 W N 4.206 125.555 121.300 0.081 0.000 2.251 95 W HA 0.242 4.902 4.660 -0.000 0.000 0.327 95 W C -0.219 176.361 176.519 0.102 0.000 1.361 95 W CA -0.833 56.567 57.345 0.092 0.000 1.234 95 W CB 0.030 29.555 29.460 0.108 0.000 1.212 95 W HN 0.500 nan 8.180 nan 0.000 0.557 96 D N 5.607 125.927 120.400 -0.132 0.000 2.454 96 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 96 D C 1.076 176.996 176.300 -0.634 0.000 1.081 96 D CA -0.357 53.453 54.000 -0.317 0.000 0.864 96 D CB 0.682 41.442 40.800 -0.067 0.000 1.040 96 D HN 0.580 nan 8.370 nan 0.000 0.517 97 R N 2.134 122.027 120.500 -1.011 0.000 2.332 97 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 97 R C 0.199 176.366 176.300 -0.221 0.000 1.160 97 R CA 1.028 56.619 56.100 -0.849 0.000 1.020 97 R CB 0.187 30.071 30.300 -0.694 0.000 0.859 97 R HN 0.415 nan 8.270 nan 0.000 0.478 98 D N -0.739 119.575 120.400 -0.143 0.000 2.354 98 D HA 0.055 4.694 4.640 -0.000 0.000 0.209 98 D C 0.828 177.148 176.300 0.034 0.000 1.015 98 D CA 0.429 54.410 54.000 -0.031 0.000 0.867 98 D CB 0.244 41.020 40.800 -0.040 0.000 0.933 98 D HN 0.047 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.648 119.600 0.079 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.371 55.300 0.118 0.000 0.988 99 M CB 0.000 32.724 32.600 0.206 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411