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 3dhh_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 T N 2.980 117.545 114.554 0.018 0.000 2.674 3 T HA -0.057 4.294 4.350 0.000 0.000 0.265 3 T C 1.675 176.390 174.700 0.025 0.000 1.039 3 T CA 1.871 63.982 62.100 0.018 0.000 1.150 3 T CB -0.442 68.432 68.868 0.009 0.000 0.864 3 T HN 0.283 nan 8.240 nan 0.000 0.427 4 L N 1.262 122.498 121.223 0.021 0.000 2.012 4 L HA -0.032 4.308 4.340 0.000 0.000 0.210 4 L C 2.579 179.467 176.870 0.029 0.000 1.073 4 L CA 2.129 56.982 54.840 0.023 0.000 0.748 4 L CB -1.005 41.064 42.059 0.016 0.000 0.891 4 L HN 0.237 nan 8.230 nan 0.000 0.431 5 A N -1.053 121.784 122.820 0.027 0.000 1.902 5 A HA -0.213 4.107 4.320 0.000 0.000 0.217 5 A C 2.027 179.640 177.584 0.047 0.000 1.181 5 A CA 1.791 53.843 52.037 0.025 0.000 0.623 5 A CB -0.839 18.170 19.000 0.015 0.000 0.818 5 A HN 0.532 nan 8.150 nan 0.000 0.443 6 D N -0.402 120.046 120.400 0.080 0.000 2.123 6 D HA -0.168 4.472 4.640 0.000 0.000 0.196 6 D C 2.183 178.644 176.300 0.268 0.000 0.992 6 D CA 1.603 55.714 54.000 0.185 0.000 0.833 6 D CB -0.357 40.527 40.800 0.140 0.000 0.954 6 D HN 0.635 nan 8.370 nan 0.000 0.455 7 Q N 0.106 119.986 119.800 0.134 0.000 2.123 7 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 7 Q C 2.229 178.282 176.000 0.089 0.000 0.966 7 Q CA 1.144 57.014 55.803 0.111 0.000 0.845 7 Q CB -0.058 28.715 28.738 0.057 0.000 0.907 7 Q HN 0.204 nan 8.270 nan 0.000 0.439 8 A N 0.875 123.729 122.820 0.056 0.000 1.908 8 A HA -0.204 4.116 4.320 0.000 0.000 0.218 8 A C 2.027 179.612 177.584 0.001 0.000 1.181 8 A CA 1.343 53.397 52.037 0.029 0.000 0.627 8 A CB -0.624 18.386 19.000 0.016 0.000 0.818 8 A HN 0.363 nan 8.150 nan 0.000 0.445 9 L N -0.643 120.558 121.223 -0.038 0.000 2.109 9 L HA -0.031 4.309 4.340 0.000 0.000 0.207 9 L C 0.869 177.584 176.870 -0.258 0.000 1.086 9 L CA 1.519 56.257 54.840 -0.170 0.000 0.760 9 L CB -0.668 41.233 42.059 -0.264 0.000 0.910 9 L HN 0.504 nan 8.230 nan 0.000 0.437 10 H N 1.469 120.526 119.070 -0.021 0.000 2.970 10 H HA 0.222 4.778 4.556 0.000 0.000 0.226 10 H C -0.243 175.085 175.328 -0.000 0.000 1.909 10 H CA -0.073 55.962 56.048 -0.021 0.000 1.388 10 H CB -0.959 28.794 29.762 -0.014 0.000 1.773 10 H HN 0.452 nan 8.280 nan 0.000 0.559 11 N N 0.067 118.792 118.700 0.041 0.000 2.312 11 N HA 0.144 4.884 4.740 0.000 0.000 0.296 11 N C -0.639 174.934 175.510 0.104 0.000 1.193 11 N CA -0.911 52.188 53.050 0.082 0.000 0.773 11 N CB 1.559 40.096 38.487 0.085 0.000 1.435 11 N HN 0.231 nan 8.380 nan 0.000 0.484 12 N N -0.367 118.446 118.700 0.189 0.000 2.416 12 N HA 0.153 4.893 4.740 0.000 0.000 0.267 12 N C -1.256 174.492 175.510 0.398 0.000 1.294 12 N CA -0.425 52.844 53.050 0.365 0.000 0.891 12 N CB 0.141 38.791 38.487 0.271 0.000 1.238 12 N HN 0.507 nan 8.380 nan 0.000 0.508 13 N N 0.990 119.878 118.700 0.314 0.000 2.470 13 N HA 0.236 4.976 4.740 0.000 0.000 0.268 13 N C -0.617 174.899 175.510 0.010 0.000 1.136 13 N CA -0.298 52.836 53.050 0.140 0.000 0.961 13 N CB 1.036 39.582 38.487 0.099 0.000 1.067 13 N HN -0.001 nan 8.380 nan 0.000 0.468 14 V N -0.447 119.400 119.914 -0.111 0.000 2.914 14 V HA 1.051 5.171 4.120 0.000 0.000 0.314 14 V C 0.338 176.328 176.094 -0.172 0.000 1.084 14 V CA -0.625 61.535 62.300 -0.234 0.000 0.963 14 V CB 1.412 33.024 31.823 -0.352 0.000 1.025 14 V HN 0.781 nan 8.190 nan 0.000 0.432 15 G N 2.061 110.671 108.800 -0.318 0.000 2.353 15 G HA2 0.407 4.367 3.960 0.000 0.000 0.308 15 G HA3 0.407 4.367 3.960 0.000 0.000 0.308 15 G C -3.598 170.808 174.900 -0.823 0.000 1.418 15 G CA -0.217 44.522 45.100 -0.602 0.000 0.966 15 G HN 0.815 nan 8.290 nan 0.000 0.638 16 P HA 0.567 nan 4.420 nan 0.000 0.278 16 P C -0.773 176.410 177.300 -0.194 0.000 1.238 16 P CA -0.307 62.472 63.100 -0.536 0.000 0.794 16 P CB 1.482 32.986 31.700 -0.327 0.000 0.955 17 I N 3.575 124.095 120.570 -0.083 0.000 2.330 17 I HA 0.245 4.415 4.170 0.000 0.000 0.289 17 I C 0.233 176.364 176.117 0.023 0.000 1.001 17 I CA -0.391 60.893 61.300 -0.026 0.000 1.193 17 I CB 0.668 38.600 38.000 -0.114 0.000 1.345 17 I HN 0.138 nan 8.210 nan 0.000 0.461 18 I N 6.458 127.067 120.570 0.064 0.000 2.354 18 I HA 0.363 4.533 4.170 0.000 0.000 0.292 18 I C 0.575 176.756 176.117 0.107 0.000 0.989 18 I CA -0.687 60.657 61.300 0.074 0.000 1.188 18 I CB 1.263 39.294 38.000 0.053 0.000 1.342 18 I HN 0.636 nan 8.210 nan 0.000 0.457 19 R N 4.822 125.380 120.500 0.096 0.000 2.641 19 R HA 0.599 4.939 4.340 0.000 0.000 0.269 19 R C 0.063 176.413 176.300 0.083 0.000 1.074 19 R CA -0.592 55.574 56.100 0.110 0.000 1.133 19 R CB 0.439 30.789 30.300 0.083 0.000 1.029 19 R HN 0.604 nan 8.270 nan 0.000 0.488 20 A N 1.377 124.243 122.820 0.076 0.000 2.587 20 A HA 0.412 4.732 4.320 0.000 0.000 0.235 20 A C 0.779 178.386 177.584 0.039 0.000 1.044 20 A CA 0.959 53.022 52.037 0.044 0.000 0.754 20 A CB -0.613 18.406 19.000 0.031 0.000 0.968 20 A HN 1.122 nan 8.150 nan 0.000 0.509 21 G N 1.193 110.011 108.800 0.029 0.000 2.352 21 G HA2 0.292 4.252 3.960 0.000 0.000 0.283 21 G HA3 0.292 4.252 3.960 0.000 0.000 0.283 21 G C -0.114 174.799 174.900 0.022 0.000 1.308 21 G CA 0.249 45.366 45.100 0.028 0.000 0.892 21 G HN 0.905 nan 8.290 nan 0.000 0.504 22 D N -0.166 120.249 120.400 0.025 0.000 2.363 22 D HA 0.017 4.657 4.640 0.000 0.000 0.226 22 D C 1.809 178.113 176.300 0.006 0.000 1.020 22 D CA 0.230 54.240 54.000 0.016 0.000 0.892 22 D CB 0.336 41.149 40.800 0.022 0.000 0.900 22 D HN 0.179 nan 8.370 nan 0.000 0.531 23 L N 0.514 121.746 121.223 0.014 0.000 2.554 23 L HA 0.099 4.439 4.340 0.000 0.000 0.225 23 L C 2.236 179.100 176.870 -0.009 0.000 1.104 23 L CA 0.212 55.050 54.840 -0.004 0.000 0.866 23 L CB 0.103 42.178 42.059 0.027 0.000 1.047 23 L HN -0.051 nan 8.230 nan 0.000 0.468 24 V N 0.414 120.329 119.914 0.003 0.000 2.220 24 V HA -0.266 3.854 4.120 0.000 0.000 0.246 24 V C 2.521 178.607 176.094 -0.012 0.000 1.049 24 V CA 1.777 64.079 62.300 0.002 0.000 1.003 24 V CB -0.290 31.537 31.823 0.006 0.000 0.634 24 V HN 0.439 nan 8.190 nan 0.000 0.444 25 E N -0.292 119.898 120.200 -0.017 0.000 2.072 25 E HA -0.153 4.197 4.350 0.000 0.000 0.191 25 E C 0.160 176.739 176.600 -0.034 0.000 0.985 25 E CA 1.453 57.840 56.400 -0.022 0.000 0.801 25 E CB -1.678 28.010 29.700 -0.019 0.000 0.750 25 E HN 0.525 nan 8.360 nan 0.000 0.452 26 P HA -0.117 nan 4.420 nan 0.000 0.216 26 P C 1.780 179.034 177.300 -0.078 0.000 1.150 26 P CA 0.946 64.000 63.100 -0.076 0.000 0.837 26 P CB 0.047 31.679 31.700 -0.113 0.000 0.786 27 V N -0.778 119.099 119.914 -0.062 0.000 2.453 27 V HA -0.189 3.931 4.120 0.000 0.000 0.247 27 V C 2.298 178.376 176.094 -0.025 0.000 1.048 27 V CA 1.400 63.674 62.300 -0.043 0.000 1.049 27 V CB -0.962 30.850 31.823 -0.018 0.000 0.672 27 V HN 0.046 nan 8.190 nan 0.000 0.457 28 I N 0.103 120.659 120.570 -0.023 0.000 2.127 28 I HA -0.281 3.889 4.170 0.000 0.000 0.241 28 I C 2.552 178.659 176.117 -0.017 0.000 1.075 28 I CA 1.840 63.130 61.300 -0.017 0.000 1.334 28 I CB -0.475 37.515 38.000 -0.015 0.000 1.040 28 I HN 0.355 nan 8.210 nan 0.000 0.405 29 E N 0.298 120.484 120.200 -0.023 0.000 2.070 29 E HA -0.228 4.122 4.350 0.000 0.000 0.197 29 E C 2.133 178.720 176.600 -0.022 0.000 1.004 29 E CA 2.099 58.485 56.400 -0.023 0.000 0.805 29 E CB -0.230 29.453 29.700 -0.029 0.000 0.744 29 E HN 0.477 nan 8.360 nan 0.000 0.451 30 T N 0.643 115.179 114.554 -0.030 0.000 2.777 30 T HA -0.133 4.217 4.350 0.000 0.000 0.266 30 T C 1.991 176.689 174.700 -0.003 0.000 1.040 30 T CA 1.107 63.192 62.100 -0.024 0.000 1.141 30 T CB -0.269 68.573 68.868 -0.043 0.000 0.868 30 T HN 0.282 nan 8.240 nan 0.000 0.444 31 A N 1.756 124.578 122.820 0.003 0.000 1.917 31 A HA -0.206 4.115 4.320 0.000 0.000 0.219 31 A C 2.189 179.779 177.584 0.011 0.000 1.182 31 A CA 1.903 53.949 52.037 0.016 0.000 0.633 31 A CB -0.602 18.403 19.000 0.009 0.000 0.819 31 A HN 0.602 nan 8.150 nan 0.000 0.448 32 E N -0.478 119.724 120.200 0.003 0.000 2.051 32 E HA -0.147 4.203 4.350 0.000 0.000 0.192 32 E C 1.912 178.514 176.600 0.003 0.000 0.991 32 E CA 1.341 57.743 56.400 0.003 0.000 0.799 32 E CB -0.295 29.404 29.700 -0.002 0.000 0.748 32 E HN 0.704 nan 8.360 nan 0.000 0.449 33 I N 1.425 121.995 120.570 -0.000 0.000 2.202 33 I HA -0.224 3.947 4.170 0.000 0.000 0.242 33 I C 1.429 177.548 176.117 0.004 0.000 1.091 33 I CA 1.051 62.350 61.300 -0.001 0.000 1.368 33 I CB -0.034 37.962 38.000 -0.006 0.000 1.058 33 I HN -0.020 nan 8.210 nan 0.000 0.410 34 D N 0.551 120.956 120.400 0.007 0.000 2.349 34 D HA -0.007 4.633 4.640 0.000 0.000 0.224 34 D C -0.056 176.254 176.300 0.016 0.000 1.029 34 D CA 0.559 54.565 54.000 0.011 0.000 0.879 34 D CB -0.271 40.538 40.800 0.015 0.000 0.906 34 D HN 0.378 nan 8.370 nan 0.000 0.528 35 N N 1.127 119.837 118.700 0.017 0.000 2.757 35 N HA 0.171 4.911 4.740 0.000 0.000 0.296 35 N C -2.695 172.824 175.510 0.016 0.000 1.874 35 N CA -1.005 52.057 53.050 0.020 0.000 0.885 35 N CB 1.553 40.057 38.487 0.029 0.000 1.242 35 N HN -0.026 nan 8.380 nan 0.000 0.488 36 P HA 0.117 nan 4.420 nan 0.000 0.268 36 P C 0.950 178.257 177.300 0.012 0.000 1.204 36 P CA 0.720 63.826 63.100 0.010 0.000 0.768 36 P CB 0.923 32.627 31.700 0.007 0.000 0.842 37 G N 2.044 110.851 108.800 0.011 0.000 2.162 37 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 37 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 37 G C 0.052 174.963 174.900 0.017 0.000 0.976 37 G CA 0.020 45.128 45.100 0.013 0.000 0.655 37 G HN 0.595 nan 8.290 nan 0.000 0.533 38 K N 0.558 120.969 120.400 0.019 0.000 2.182 38 K HA 0.386 4.706 4.320 0.000 0.000 0.262 38 K C 0.056 176.667 176.600 0.019 0.000 0.957 38 K CA -0.700 55.600 56.287 0.022 0.000 0.842 38 K CB 1.832 34.349 32.500 0.027 0.000 1.099 38 K HN 0.339 nan 8.250 nan 0.000 0.438 39 E N 4.034 124.245 120.200 0.019 0.000 2.338 39 E HA 0.072 4.422 4.350 0.000 0.000 0.272 39 E C -0.646 175.963 176.600 0.015 0.000 1.029 39 E CA -0.382 56.028 56.400 0.015 0.000 0.872 39 E CB 0.626 30.336 29.700 0.016 0.000 1.015 39 E HN 0.314 nan 8.360 nan 0.000 0.417 40 I N 4.388 124.964 120.570 0.010 0.000 2.354 40 I HA 0.124 4.294 4.170 0.000 0.000 0.292 40 I C 0.552 176.671 176.117 0.004 0.000 0.989 40 I CA -0.471 60.833 61.300 0.006 0.000 1.188 40 I CB 0.937 38.938 38.000 0.003 0.000 1.342 40 I HN 0.524 nan 8.210 nan 0.000 0.457 41 T N 3.751 118.307 114.554 0.003 0.000 2.867 41 T HA 0.763 5.113 4.350 0.000 0.000 0.282 41 T C -0.371 174.328 174.700 -0.001 0.000 1.000 41 T CA -0.653 61.449 62.100 0.003 0.000 1.042 41 T CB 1.932 70.805 68.868 0.009 0.000 0.973 41 T HN 0.230 nan 8.240 nan 0.000 0.465 42 V N 2.825 122.737 119.914 -0.002 0.000 2.525 42 V HA 0.452 4.572 4.120 0.000 0.000 0.299 42 V C -0.466 175.624 176.094 -0.007 0.000 1.034 42 V CA -0.814 61.483 62.300 -0.005 0.000 0.863 42 V CB 1.668 33.485 31.823 -0.009 0.000 0.999 42 V HN 1.002 nan 8.190 nan 0.000 0.423 43 E N 2.630 122.828 120.200 -0.003 0.000 2.165 43 E HA 0.363 4.713 4.350 0.000 0.000 0.266 43 E C -1.314 175.253 176.600 -0.054 0.000 0.889 43 E CA -0.678 55.711 56.400 -0.018 0.000 0.756 43 E CB 2.248 31.950 29.700 0.004 0.000 1.131 43 E HN 0.667 nan 8.360 nan 0.000 0.411 44 D N 2.478 122.829 120.400 -0.082 0.000 2.313 44 D HA 0.122 4.762 4.640 0.000 0.000 0.239 44 D C 0.038 176.213 176.300 -0.208 0.000 1.142 44 D CA -0.384 53.543 54.000 -0.123 0.000 0.847 44 D CB 0.610 41.361 40.800 -0.083 0.000 1.082 44 D HN 0.209 nan 8.370 nan 0.000 0.480 45 R N 3.495 123.767 120.500 -0.380 0.000 2.577 45 R HA 0.234 4.574 4.340 0.000 0.000 0.344 45 R C 1.161 177.233 176.300 -0.380 0.000 1.037 45 R CA -0.282 55.512 56.100 -0.510 0.000 1.102 45 R CB -0.126 29.519 30.300 -1.092 0.000 1.313 45 R HN 0.702 nan 8.270 nan 0.000 0.561 46 R N -0.465 119.896 120.500 -0.232 0.000 1.680 46 R HA -0.334 4.006 4.340 0.000 0.000 0.092 46 R C 1.220 177.468 176.300 -0.086 0.000 0.930 46 R CA 1.914 57.939 56.100 -0.125 0.000 1.943 46 R CB -1.728 28.517 30.300 -0.091 0.000 0.490 46 R HN 0.273 nan 8.270 nan 0.000 0.707 47 A N -0.510 122.255 122.820 -0.093 0.000 2.072 47 A HA 0.182 4.502 4.320 0.000 0.000 0.216 47 A C 0.471 178.127 177.584 0.120 0.000 1.156 47 A CA 1.381 53.433 52.037 0.025 0.000 0.701 47 A CB 0.001 19.053 19.000 0.086 0.000 0.816 47 A HN 0.589 nan 8.150 nan 0.000 0.458 48 Y N -4.758 115.539 120.300 -0.005 0.000 2.638 48 Y HA 0.658 5.208 4.550 0.000 0.000 0.335 48 Y C -1.345 174.548 175.900 -0.012 0.000 1.155 48 Y CA -1.891 56.204 58.100 -0.007 0.000 1.046 48 Y CB 0.846 39.301 38.460 -0.009 0.000 1.303 48 Y HN -0.146 nan 8.280 nan 0.000 0.460 49 V N 2.827 122.855 119.914 0.191 0.000 2.588 49 V HA 0.540 4.660 4.120 0.000 0.000 0.304 49 V C -0.603 175.598 176.094 0.179 0.000 1.042 49 V CA -0.904 61.454 62.300 0.097 0.000 0.877 49 V CB 1.680 33.517 31.823 0.024 0.000 0.996 49 V HN 0.827 nan 8.190 nan 0.000 0.425 50 R N 4.857 125.453 120.500 0.160 0.000 2.198 50 R HA 0.659 4.999 4.340 0.000 0.000 0.339 50 R C -1.296 175.019 176.300 0.025 0.000 1.020 50 R CA -0.354 55.811 56.100 0.108 0.000 0.864 50 R CB 0.595 30.984 30.300 0.148 0.000 1.105 50 R HN 0.712 nan 8.270 nan 0.000 0.463 51 I N 3.896 124.452 120.570 -0.023 0.000 2.406 51 I HA 0.528 4.698 4.170 0.000 0.000 0.290 51 I C -0.361 175.712 176.117 -0.074 0.000 0.999 51 I CA -0.521 60.754 61.300 -0.042 0.000 1.124 51 I CB 2.027 39.997 38.000 -0.050 0.000 1.289 51 I HN 0.729 nan 8.210 nan 0.000 0.441 52 A N 4.672 127.466 122.820 -0.044 0.000 2.556 52 A HA 1.003 5.324 4.320 0.000 0.000 0.294 52 A C -1.280 176.295 177.584 -0.015 0.000 1.091 52 A CA -0.516 51.494 52.037 -0.044 0.000 0.704 52 A CB 1.902 20.890 19.000 -0.021 0.000 1.300 52 A HN 0.807 nan 8.150 nan 0.000 0.406 53 A N -0.025 122.792 122.820 -0.005 0.000 2.569 53 A HA 0.764 5.084 4.320 0.000 0.000 0.290 53 A C -0.950 176.656 177.584 0.036 0.000 1.136 53 A CA -0.530 51.520 52.037 0.020 0.000 0.710 53 A CB 0.971 19.988 19.000 0.028 0.000 1.303 53 A HN 0.675 nan 8.150 nan 0.000 0.413 54 E N 0.266 120.498 120.200 0.053 0.000 2.257 54 E HA 0.399 4.749 4.350 0.000 0.000 0.278 54 E C 1.179 177.834 176.600 0.092 0.000 1.049 54 E CA 1.355 57.803 56.400 0.080 0.000 0.876 54 E CB 0.987 30.732 29.700 0.075 0.000 1.035 54 E HN 1.458 nan 8.360 nan 0.000 0.419 55 G N 4.470 113.346 108.800 0.127 0.000 2.550 55 G HA2 -0.325 3.635 3.960 0.000 0.000 0.233 55 G HA3 -0.325 3.635 3.960 0.000 0.000 0.233 55 G C 0.417 175.389 174.900 0.121 0.000 1.170 55 G CA 0.693 45.887 45.100 0.157 0.000 0.693 55 G HN 0.525 nan 8.290 nan 0.000 0.512 56 E N -0.698 119.558 120.200 0.093 0.000 2.335 56 E HA 0.655 5.005 4.350 0.000 0.000 0.280 56 E C -1.764 174.893 176.600 0.095 0.000 0.918 56 E CA -0.748 55.717 56.400 0.107 0.000 0.765 56 E CB 1.695 31.454 29.700 0.098 0.000 1.218 56 E HN 0.494 nan 8.360 nan 0.000 0.425 57 L N 6.104 127.411 121.223 0.142 0.000 2.441 57 L HA 0.566 4.906 4.340 0.000 0.000 0.270 57 L C -1.459 175.534 176.870 0.206 0.000 0.973 57 L CA -0.523 54.411 54.840 0.157 0.000 0.842 57 L CB 1.120 43.264 42.059 0.142 0.000 1.239 57 L HN 0.574 nan 8.230 nan 0.000 0.406 58 I N 5.329 125.968 120.570 0.115 0.000 2.392 58 I HA 0.380 4.550 4.170 0.000 0.000 0.295 58 I C -0.684 175.485 176.117 0.087 0.000 0.985 58 I CA -0.595 60.747 61.300 0.070 0.000 1.221 58 I CB 1.659 39.672 38.000 0.021 0.000 1.366 58 I HN 0.453 nan 8.210 nan 0.000 0.467 59 L N 5.489 126.758 121.223 0.077 0.000 2.349 59 L HA 0.439 4.779 4.340 0.000 0.000 0.278 59 L C 0.076 176.970 176.870 0.039 0.000 0.996 59 L CA -0.622 54.261 54.840 0.072 0.000 0.825 59 L CB 1.852 43.986 42.059 0.124 0.000 1.243 59 L HN 0.610 nan 8.230 nan 0.000 0.412 60 T N -1.509 113.062 114.554 0.029 0.000 2.875 60 T HA 0.292 4.642 4.350 0.000 0.000 0.284 60 T C 0.990 175.726 174.700 0.060 0.000 0.995 60 T CA -0.753 61.367 62.100 0.032 0.000 1.060 60 T CB 2.183 71.062 68.868 0.018 0.000 0.967 60 T HN 0.636 nan 8.240 nan 0.000 0.476 61 R N 1.424 121.987 120.500 0.104 0.000 2.096 61 R HA -0.162 4.178 4.340 0.000 0.000 0.240 61 R C 2.217 178.596 176.300 0.132 0.000 1.139 61 R CA 1.849 58.068 56.100 0.199 0.000 0.952 61 R CB -0.292 30.113 30.300 0.176 0.000 0.854 61 R HN 0.841 nan 8.270 nan 0.000 0.436 62 K N -0.537 119.906 120.400 0.073 0.000 2.026 62 K HA -0.111 4.209 4.320 0.000 0.000 0.208 62 K C 1.762 178.373 176.600 0.018 0.000 1.048 62 K CA 1.988 58.303 56.287 0.046 0.000 0.929 62 K CB -0.063 32.454 32.500 0.029 0.000 0.713 62 K HN 0.185 nan 8.250 nan 0.000 0.439 63 T N 2.087 116.642 114.554 0.003 0.000 2.777 63 T HA -0.132 4.218 4.350 0.000 0.000 0.266 63 T C 1.682 176.345 174.700 -0.061 0.000 1.040 63 T CA 0.949 63.037 62.100 -0.021 0.000 1.141 63 T CB -0.185 68.673 68.868 -0.016 0.000 0.868 63 T HN 0.101 nan 8.240 nan 0.000 0.444 64 L N 1.609 122.773 121.223 -0.098 0.000 2.012 64 L HA -0.047 4.293 4.340 0.000 0.000 0.210 64 L C 2.442 179.134 176.870 -0.298 0.000 1.073 64 L CA 1.847 56.532 54.840 -0.258 0.000 0.748 64 L CB -0.968 40.830 42.059 -0.435 0.000 0.891 64 L HN 0.318 nan 8.230 nan 0.000 0.431 65 E N -0.612 119.495 120.200 -0.155 0.000 2.049 65 E HA -0.328 4.022 4.350 0.000 0.000 0.198 65 E C 2.144 178.720 176.600 -0.041 0.000 1.007 65 E CA 1.805 58.183 56.400 -0.035 0.000 0.809 65 E CB -0.196 29.560 29.700 0.094 0.000 0.749 65 E HN 0.632 nan 8.360 nan 0.000 0.450 66 E N -0.525 119.656 120.200 -0.032 0.000 2.058 66 E HA -0.249 4.101 4.350 0.000 0.000 0.194 66 E C 2.221 178.796 176.600 -0.042 0.000 0.997 66 E CA 1.464 57.849 56.400 -0.026 0.000 0.801 66 E CB 0.109 29.798 29.700 -0.017 0.000 0.746 66 E HN 0.242 nan 8.360 nan 0.000 0.450 67 Q N -0.063 119.697 119.800 -0.066 0.000 2.172 67 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 67 Q C 2.190 178.144 176.000 -0.076 0.000 0.964 67 Q CA 0.656 56.418 55.803 -0.068 0.000 0.855 67 Q CB -0.239 28.452 28.738 -0.078 0.000 0.918 67 Q HN 0.299 nan 8.270 nan 0.000 0.444 68 L N -0.364 120.792 121.223 -0.111 0.000 2.179 68 L HA 0.114 4.454 4.340 0.000 0.000 0.208 68 L C 1.082 177.927 176.870 -0.043 0.000 1.096 68 L CA 2.084 56.864 54.840 -0.100 0.000 0.779 68 L CB -0.304 41.651 42.059 -0.173 0.000 0.922 68 L HN 0.413 nan 8.230 nan 0.000 0.443 69 G N -0.241 108.541 108.800 -0.030 0.000 2.132 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 69 G C 0.301 175.209 174.900 0.013 0.000 0.989 69 G CA 0.290 45.387 45.100 -0.006 0.000 0.676 69 G HN 0.693 nan 8.290 nan 0.000 0.522 70 R N -1.523 118.995 120.500 0.030 0.000 2.710 70 R HA 0.661 5.001 4.340 0.000 0.000 0.270 70 R C -3.316 173.040 176.300 0.093 0.000 1.021 70 R CA -2.028 54.105 56.100 0.054 0.000 0.889 70 R CB 0.654 30.989 30.300 0.058 0.000 1.243 70 R HN -0.010 nan 8.270 nan 0.000 0.464 71 P HA -0.011 nan 4.420 nan 0.000 0.264 71 P C -1.495 175.914 177.300 0.181 0.000 1.183 71 P CA 0.397 63.560 63.100 0.106 0.000 0.763 71 P CB 0.123 31.859 31.700 0.059 0.000 0.807 72 F N 3.092 123.044 119.950 0.003 0.000 2.588 72 F HA 0.413 4.940 4.527 0.000 0.000 0.318 72 F C -1.045 174.756 175.800 0.001 0.000 1.155 72 F CA -0.761 57.242 58.000 0.004 0.000 0.967 72 F CB 1.448 40.452 39.000 0.006 0.000 1.236 72 F HN 0.114 nan 8.300 nan 0.000 0.455 73 N N 5.640 123.970 118.700 -0.616 0.000 2.443 73 N HA 0.242 4.982 4.740 0.000 0.000 0.295 73 N C 0.745 175.749 175.510 -0.843 0.000 1.076 73 N CA -0.568 52.192 53.050 -0.484 0.000 0.919 73 N CB 1.821 40.131 38.487 -0.295 0.000 1.176 73 N HN 0.866 nan 8.380 nan 0.000 0.487 74 M N 1.482 120.852 119.600 -0.384 0.000 2.144 74 M HA -0.193 4.287 4.480 0.000 0.000 0.260 74 M C 1.762 177.922 176.300 -0.233 0.000 1.067 74 M CA 1.759 56.936 55.300 -0.205 0.000 1.095 74 M CB -0.194 32.389 32.600 -0.027 0.000 1.365 74 M HN 0.578 nan 8.290 nan 0.000 0.406 75 Q N 0.180 119.847 119.800 -0.222 0.000 2.297 75 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 75 Q C 1.649 177.558 176.000 -0.151 0.000 0.981 75 Q CA 1.746 57.463 55.803 -0.144 0.000 0.876 75 Q CB -0.179 28.490 28.738 -0.114 0.000 0.921 75 Q HN 0.648 nan 8.270 nan 0.000 0.446 76 E N -0.794 119.220 120.200 -0.310 0.000 2.265 76 E HA -0.170 4.180 4.350 0.000 0.000 0.196 76 E C 1.527 178.126 176.600 -0.002 0.000 0.996 76 E CA 0.538 56.805 56.400 -0.223 0.000 0.832 76 E CB -0.085 29.361 29.700 -0.423 0.000 0.756 76 E HN 0.275 nan 8.360 nan 0.000 0.491 77 L N 1.643 122.923 121.223 0.094 0.000 2.129 77 L HA -0.231 4.110 4.340 0.000 0.000 0.212 77 L C 2.080 179.042 176.870 0.153 0.000 1.087 77 L CA 1.774 56.773 54.840 0.266 0.000 0.757 77 L CB -0.347 41.899 42.059 0.311 0.000 0.896 77 L HN 0.107 nan 8.230 nan 0.000 0.434 78 E N -0.356 119.897 120.200 0.089 0.000 2.171 78 E HA -0.279 4.071 4.350 0.000 0.000 0.197 78 E C 2.187 178.833 176.600 0.076 0.000 0.997 78 E CA 1.690 58.137 56.400 0.078 0.000 0.810 78 E CB -0.240 29.487 29.700 0.044 0.000 0.738 78 E HN 0.676 nan 8.360 nan 0.000 0.467 79 I N 1.131 121.743 120.570 0.071 0.000 2.335 79 I HA -0.278 3.892 4.170 0.000 0.000 0.251 79 I C 1.682 177.846 176.117 0.077 0.000 1.129 79 I CA 1.051 62.391 61.300 0.067 0.000 1.402 79 I CB -0.151 37.889 38.000 0.066 0.000 1.069 79 I HN 0.149 nan 8.210 nan 0.000 0.424 80 N N -0.115 118.644 118.700 0.098 0.000 2.159 80 N HA 0.138 4.878 4.740 0.000 0.000 0.217 80 N C 0.116 175.684 175.510 0.098 0.000 1.223 80 N CA -0.144 52.962 53.050 0.093 0.000 0.896 80 N CB 1.131 39.676 38.487 0.096 0.000 1.064 80 N HN 0.097 nan 8.380 nan 0.000 0.518 81 L N 2.105 123.398 121.223 0.117 0.000 2.375 81 L HA 0.345 4.685 4.340 0.000 0.000 0.276 81 L C 1.249 178.191 176.870 0.119 0.000 1.162 81 L CA -0.179 54.746 54.840 0.140 0.000 0.991 81 L CB 0.081 42.259 42.059 0.199 0.000 1.315 81 L HN 0.005 nan 8.230 nan 0.000 0.431 82 A N 2.475 125.336 122.820 0.068 0.000 1.929 82 A HA 0.142 4.462 4.320 0.000 0.000 0.216 82 A C 1.251 178.819 177.584 -0.026 0.000 1.176 82 A CA 1.286 53.331 52.037 0.014 0.000 0.628 82 A CB -0.051 18.936 19.000 -0.023 0.000 0.816 82 A HN 0.640 nan 8.150 nan 0.000 0.444 83 S N -2.970 112.717 115.700 -0.021 0.000 2.724 83 S HA 0.688 5.158 4.470 0.000 0.000 0.278 83 S C -1.767 172.849 174.600 0.027 0.000 1.190 83 S CA -0.197 57.935 58.200 -0.114 0.000 0.860 83 S CB 0.719 63.774 63.200 -0.241 0.000 1.206 83 S HN 1.105 nan 8.310 nan 0.000 0.507 84 F N -0.496 119.405 119.950 -0.082 0.000 2.703 84 F HA 0.869 5.396 4.527 0.000 0.000 0.308 84 F C -0.669 175.061 175.800 -0.115 0.000 1.126 84 F CA -0.982 56.925 58.000 -0.155 0.000 0.959 84 F CB 0.867 39.841 39.000 -0.043 0.000 1.297 84 F HN 0.692 nan 8.300 nan 0.000 0.441 85 A N 1.677 124.499 122.820 0.004 0.000 2.306 85 A HA 0.916 5.236 4.320 0.000 0.000 0.314 85 A C 0.423 177.991 177.584 -0.026 0.000 1.164 85 A CA -0.203 51.824 52.037 -0.017 0.000 0.822 85 A CB 0.275 19.244 19.000 -0.052 0.000 1.130 85 A HN 2.628 nan 8.150 nan 0.000 0.496 86 G N 0.805 109.510 108.800 -0.157 0.000 2.661 86 G HA2 -0.016 3.944 3.960 0.000 0.000 0.685 86 G HA3 -0.016 3.944 3.960 0.000 0.000 0.685 86 G C -0.602 174.277 174.900 -0.035 0.000 1.298 86 G CA -0.496 44.297 45.100 -0.513 0.000 0.855 86 G HN 1.006 nan 8.290 nan 0.000 0.560 87 Q N -0.936 118.682 119.800 -0.303 0.000 2.368 87 Q HA 0.623 4.963 4.340 0.000 0.000 0.237 87 Q C 0.386 176.190 176.000 -0.328 0.000 0.987 87 Q CA -0.255 55.372 55.803 -0.293 0.000 0.896 87 Q CB 2.064 30.463 28.738 -0.566 0.000 1.241 87 Q HN 0.648 nan 8.270 nan 0.000 0.485 88 I N 0.869 121.344 120.570 -0.158 0.000 2.441 88 I HA 0.248 4.418 4.170 0.000 0.000 0.295 88 I C -1.228 174.844 176.117 -0.075 0.000 0.994 88 I CA -0.536 60.578 61.300 -0.309 0.000 1.144 88 I CB 1.558 39.145 38.000 -0.689 0.000 1.314 88 I HN 0.594 nan 8.210 nan 0.000 0.445 89 Q N 5.831 125.569 119.800 -0.102 0.000 2.292 89 Q HA 0.751 5.091 4.340 0.000 0.000 0.270 89 Q C -1.668 174.220 176.000 -0.188 0.000 1.024 89 Q CA -0.652 55.106 55.803 -0.075 0.000 0.768 89 Q CB 2.087 30.800 28.738 -0.041 0.000 1.250 89 Q HN 0.754 nan 8.270 nan 0.000 0.447 90 A N 3.337 126.063 122.820 -0.157 0.000 2.422 90 A HA 0.767 5.087 4.320 0.000 0.000 0.302 90 A C -1.531 175.992 177.584 -0.101 0.000 1.041 90 A CA -0.580 51.360 52.037 -0.161 0.000 0.708 90 A CB 1.253 20.142 19.000 -0.186 0.000 1.257 90 A HN 0.832 nan 8.150 nan 0.000 0.414 91 D N -0.191 120.157 120.400 -0.086 0.000 2.867 91 D HA 0.295 4.935 4.640 0.000 0.000 0.308 91 D C 0.629 176.898 176.300 -0.051 0.000 1.202 91 D CA 0.074 54.037 54.000 -0.061 0.000 1.035 91 D CB -0.041 40.726 40.800 -0.054 0.000 1.427 91 D HN 0.475 nan 8.370 nan 0.000 0.570 92 E N -0.711 119.464 120.200 -0.042 0.000 2.265 92 E HA -0.138 4.212 4.350 0.000 0.000 0.196 92 E C 0.227 176.815 176.600 -0.020 0.000 0.996 92 E CA 1.144 57.521 56.400 -0.038 0.000 0.832 92 E CB -0.244 29.435 29.700 -0.034 0.000 0.756 92 E HN 0.343 nan 8.360 nan 0.000 0.491 93 D N 0.291 120.680 120.400 -0.017 0.000 2.388 93 D HA 0.034 4.674 4.640 0.000 0.000 0.208 93 D C 0.735 177.039 176.300 0.006 0.000 1.035 93 D CA 0.598 54.597 54.000 -0.002 0.000 0.875 93 D CB 0.454 41.248 40.800 -0.010 0.000 0.984 93 D HN 0.452 nan 8.370 nan 0.000 0.508 94 Q N -0.582 119.209 119.800 -0.015 0.000 2.804 94 Q HA 0.517 4.857 4.340 0.000 0.000 0.302 94 Q C -1.702 174.252 176.000 -0.077 0.000 0.885 94 Q CA -0.760 55.029 55.803 -0.024 0.000 0.759 94 Q CB 1.341 30.059 28.738 -0.032 0.000 1.465 94 Q HN -0.116 nan 8.270 nan 0.000 0.432 95 I N 0.610 121.111 120.570 -0.115 0.000 2.533 95 I HA 0.551 4.721 4.170 0.000 0.000 0.290 95 I C -0.884 175.017 176.117 -0.360 0.000 1.056 95 I CA -0.721 60.410 61.300 -0.282 0.000 1.057 95 I CB 2.291 40.077 38.000 -0.357 0.000 1.240 95 I HN 0.553 nan 8.210 nan 0.000 0.423 96 R N 5.868 126.114 120.500 -0.422 0.000 2.437 96 R HA 0.583 4.923 4.340 0.000 0.000 0.310 96 R C -1.872 174.176 176.300 -0.421 0.000 0.955 96 R CA -0.472 55.457 56.100 -0.285 0.000 0.851 96 R CB 1.116 31.334 30.300 -0.135 0.000 1.161 96 R HN 0.394 nan 8.270 nan 0.000 0.446 97 F N 5.508 125.470 119.950 0.019 0.000 2.420 97 F HA 0.435 4.962 4.527 0.000 0.000 0.342 97 F C -0.308 175.497 175.800 0.009 0.000 1.113 97 F CA -0.477 57.492 58.000 -0.052 0.000 1.059 97 F CB 1.214 40.149 39.000 -0.109 0.000 1.128 97 F HN 0.487 nan 8.300 nan 0.000 0.475 98 Y N 0.529 120.791 120.300 -0.064 0.000 2.677 98 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 98 Y C -2.332 173.489 175.900 -0.131 0.000 1.196 98 Y CA -2.210 55.833 58.100 -0.096 0.000 1.059 98 Y CB 0.981 39.429 38.460 -0.019 0.000 1.315 98 Y HN 0.320 nan 8.280 nan 0.000 0.455 99 F N 1.890 121.910 119.950 0.117 0.000 2.522 99 F HA 0.411 4.938 4.527 -0.000 0.000 0.324 99 F C 0.794 176.717 175.800 0.204 0.000 1.077 99 F CA -1.121 56.904 58.000 0.042 0.000 0.944 99 F CB 1.759 40.785 39.000 0.044 0.000 1.175 99 F HN 0.662 nan 8.300 nan 0.000 0.468 100 D N 0.864 121.493 120.400 0.381 0.000 2.123 100 D HA -0.057 4.584 4.640 0.000 0.000 0.200 100 D C 0.422 176.825 176.300 0.171 0.000 0.976 100 D CA 1.412 55.572 54.000 0.266 0.000 0.831 100 D CB 0.221 41.138 40.800 0.195 0.000 0.974 100 D HN 0.413 nan 8.370 nan 0.000 0.469 101 K N 0.089 120.554 120.400 0.108 0.000 2.095 101 K HA 0.416 4.736 4.320 0.000 0.000 0.252 101 K C -0.393 176.231 176.600 0.040 0.000 0.977 101 K CA -0.297 56.011 56.287 0.034 0.000 0.900 101 K CB 1.563 34.035 32.500 -0.047 0.000 1.060 101 K HN -0.190 nan 8.250 nan 0.000 0.449 102 T N 2.591 117.165 114.554 0.034 0.000 2.788 102 T HA 0.357 4.707 4.350 0.000 0.000 0.296 102 T C -0.040 174.674 174.700 0.023 0.000 1.009 102 T CA -0.698 61.429 62.100 0.046 0.000 0.949 102 T CB 0.463 69.369 68.868 0.063 0.000 0.946 102 T HN 0.276 nan 8.240 nan 0.000 0.453 103 M N 0.000 119.606 119.600 0.011 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.338 55.300 0.063 0.000 0.988 103 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411