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 1dch_1_C DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.301 175.328 -0.045 0.000 0.993 6 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 6 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 7 R N 2.296 122.774 120.500 -0.037 0.000 2.265 7 R HA 0.423 4.762 4.340 -0.000 0.000 0.314 7 R C -0.426 175.857 176.300 -0.028 0.000 1.053 7 R CA -0.293 55.786 56.100 -0.034 0.000 0.931 7 R CB -0.026 30.256 30.300 -0.030 0.000 1.024 7 R HN 0.562 nan 8.270 nan 0.000 0.457 8 L N 4.223 125.429 121.223 -0.028 0.000 2.578 8 L HA -0.046 4.294 4.340 -0.000 0.000 0.279 8 L C 1.290 178.150 176.870 -0.015 0.000 1.227 8 L CA 0.109 54.936 54.840 -0.023 0.000 0.900 8 L CB 0.243 42.289 42.059 -0.022 0.000 1.144 8 L HN 0.801 nan 8.230 nan 0.000 0.496 9 S N 2.817 118.509 115.700 -0.014 0.000 2.549 9 S HA 0.363 4.833 4.470 -0.000 0.000 0.260 9 S C 1.011 175.607 174.600 -0.006 0.000 1.217 9 S CA -0.112 58.082 58.200 -0.010 0.000 1.001 9 S CB 0.891 64.085 63.200 -0.010 0.000 1.059 9 S HN 0.674 nan 8.310 nan 0.000 0.537 10 A N 0.120 122.938 122.820 -0.004 0.000 1.956 10 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 10 A C 2.039 179.622 177.584 -0.001 0.000 1.188 10 A CA 0.543 52.580 52.037 -0.001 0.000 0.675 10 A CB -0.920 18.081 19.000 0.002 0.000 0.845 10 A HN 0.853 nan 8.150 nan 0.000 0.455 11 E N 0.795 120.994 120.200 -0.003 0.000 2.097 11 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 11 E C 1.720 178.317 176.600 -0.005 0.000 1.000 11 E CA 1.549 57.947 56.400 -0.003 0.000 0.804 11 E CB -0.353 29.344 29.700 -0.004 0.000 0.740 11 E HN 0.735 nan 8.360 nan 0.000 0.454 12 E N 1.007 121.202 120.200 -0.008 0.000 2.001 12 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 12 E C 2.253 178.847 176.600 -0.010 0.000 1.002 12 E CA 0.618 57.011 56.400 -0.012 0.000 0.819 12 E CB -0.173 29.517 29.700 -0.017 0.000 0.769 12 E HN 0.146 nan 8.360 nan 0.000 0.454 13 R N 0.736 121.231 120.500 -0.008 0.000 2.154 13 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 13 R C 1.556 177.857 176.300 0.001 0.000 1.155 13 R CA 1.613 57.710 56.100 -0.004 0.000 0.979 13 R CB -0.232 30.069 30.300 0.001 0.000 0.869 13 R HN 0.298 nan 8.270 nan 0.000 0.452 14 D N -0.454 119.947 120.400 0.002 0.000 2.271 14 D HA -0.074 4.565 4.640 -0.000 0.000 0.206 14 D C 2.018 178.321 176.300 0.004 0.000 0.967 14 D CA 0.619 54.622 54.000 0.005 0.000 0.867 14 D CB -0.049 40.755 40.800 0.006 0.000 0.960 14 D HN 0.244 nan 8.370 nan 0.000 0.509 15 Q N 0.925 120.725 119.800 -0.000 0.000 1.984 15 Q HA 0.026 4.366 4.340 -0.000 0.000 0.196 15 Q C 2.652 178.652 176.000 -0.001 0.000 0.975 15 Q CA 0.413 56.216 55.803 -0.000 0.000 0.827 15 Q CB -0.588 28.148 28.738 -0.003 0.000 0.894 15 Q HN 0.280 nan 8.270 nan 0.000 0.438 16 L N 1.091 122.310 121.223 -0.008 0.000 1.952 16 L HA -0.279 4.061 4.340 -0.000 0.000 0.231 16 L C 2.633 179.498 176.870 -0.008 0.000 1.088 16 L CA 1.445 56.276 54.840 -0.014 0.000 0.802 16 L CB -1.597 40.446 42.059 -0.026 0.000 0.903 16 L HN 0.202 nan 8.230 nan 0.000 0.439 17 L N -0.823 120.396 121.223 -0.006 0.000 2.352 17 L HA -0.332 4.007 4.340 -0.000 0.000 0.247 17 L C 0.162 177.048 176.870 0.027 0.000 1.123 17 L CA 2.377 57.222 54.840 0.009 0.000 0.824 17 L CB -2.970 39.101 42.059 0.019 0.000 0.987 17 L HN 0.259 nan 8.230 nan 0.000 0.426 18 P HA -0.232 nan 4.420 nan 0.000 0.216 18 P C 1.129 178.463 177.300 0.056 0.000 1.151 18 P CA 2.234 65.360 63.100 0.043 0.000 0.953 18 P CB -0.415 31.305 31.700 0.032 0.000 0.789 19 N N -0.384 118.343 118.700 0.045 0.000 2.161 19 N HA -0.236 4.504 4.740 -0.000 0.000 0.199 19 N C 1.709 177.271 175.510 0.087 0.000 0.990 19 N CA 2.017 55.099 53.050 0.053 0.000 0.902 19 N CB -1.297 37.210 38.487 0.034 0.000 1.074 19 N HN 0.251 nan 8.380 nan 0.000 0.556 20 L N 0.694 121.970 121.223 0.087 0.000 2.093 20 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 20 L C 2.614 179.640 176.870 0.260 0.000 1.085 20 L CA 1.099 56.041 54.840 0.171 0.000 0.755 20 L CB -0.439 41.621 42.059 0.001 0.000 0.904 20 L HN 0.058 nan 8.230 nan 0.000 0.435 21 R N 0.770 121.371 120.500 0.167 0.000 2.081 21 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 21 R C 2.529 178.897 176.300 0.113 0.000 1.131 21 R CA 1.318 57.511 56.100 0.155 0.000 0.960 21 R CB -0.746 29.618 30.300 0.106 0.000 0.856 21 R HN 0.382 nan 8.270 nan 0.000 0.436 22 A N 0.792 123.666 122.820 0.089 0.000 1.978 22 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 22 A C 2.320 179.939 177.584 0.058 0.000 1.170 22 A CA 1.472 53.546 52.037 0.061 0.000 0.636 22 A CB -0.447 18.583 19.000 0.051 0.000 0.810 22 A HN 0.141 nan 8.150 nan 0.000 0.448 23 V N -1.579 118.396 119.914 0.101 0.000 2.548 23 V HA 0.181 4.301 4.120 -0.000 0.000 0.249 23 V C 1.905 177.989 176.094 -0.016 0.000 1.055 23 V CA 1.711 64.059 62.300 0.080 0.000 1.065 23 V CB -0.312 31.613 31.823 0.171 0.000 0.681 23 V HN 1.021 nan 8.190 nan 0.000 0.462 24 G N -2.695 106.113 108.800 0.013 0.000 2.559 24 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.202 24 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.202 24 G C -0.265 174.555 174.900 -0.134 0.000 0.992 24 G CA -0.638 44.385 45.100 -0.129 0.000 0.764 24 G HN 0.350 nan 8.290 nan 0.000 0.525 25 W N 0.439 121.727 121.300 -0.021 0.000 2.213 25 W HA 0.713 5.373 4.660 -0.000 0.000 0.356 25 W C 0.704 177.254 176.519 0.052 0.000 1.273 25 W CA 0.028 57.385 57.345 0.020 0.000 1.391 25 W CB 0.875 30.363 29.460 0.046 0.000 1.187 25 W HN 0.183 nan 8.180 nan 0.000 0.649 26 N N -0.297 118.657 118.700 0.424 0.000 4.059 26 N HA 0.006 4.746 4.740 -0.000 0.000 0.212 26 N C -1.908 173.743 175.510 0.235 0.000 1.159 26 N CA -0.923 52.281 53.050 0.257 0.000 0.967 26 N CB 0.929 39.543 38.487 0.211 0.000 1.589 26 N HN 0.359 nan 8.380 nan 0.000 0.549 27 E N 1.516 121.812 120.200 0.159 0.000 2.392 27 E HA 0.190 4.540 4.350 -0.000 0.000 0.264 27 E C -0.225 176.453 176.600 0.130 0.000 1.024 27 E CA 0.000 56.482 56.400 0.137 0.000 0.903 27 E CB 0.871 30.626 29.700 0.092 0.000 0.963 27 E HN 0.267 nan 8.360 nan 0.000 0.432 28 L N 2.727 124.026 121.223 0.126 0.000 2.464 28 L HA 0.012 4.352 4.340 -0.000 0.000 0.264 28 L C 1.457 178.358 176.870 0.052 0.000 1.199 28 L CA -0.237 54.655 54.840 0.086 0.000 0.818 28 L CB 0.644 42.751 42.059 0.081 0.000 1.102 28 L HN 0.639 nan 8.230 nan 0.000 0.473 29 E N 1.826 122.041 120.200 0.025 0.000 2.158 29 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 29 E C 1.723 178.332 176.600 0.015 0.000 0.982 29 E CA 1.061 57.471 56.400 0.018 0.000 0.823 29 E CB 0.045 29.751 29.700 0.011 0.000 0.766 29 E HN 0.869 nan 8.360 nan 0.000 0.468 30 G N 1.055 109.861 108.800 0.010 0.000 2.813 30 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 30 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 30 G C 0.390 175.303 174.900 0.021 0.000 1.150 30 G CA 0.102 45.209 45.100 0.011 0.000 0.785 30 G HN 0.206 nan 8.290 nan 0.000 0.535 31 R N -1.536 118.983 120.500 0.032 0.000 2.709 31 R HA 0.327 4.667 4.340 -0.000 0.000 0.270 31 R C -2.001 174.330 176.300 0.052 0.000 1.038 31 R CA -0.950 55.173 56.100 0.039 0.000 0.872 31 R CB 0.004 30.331 30.300 0.044 0.000 1.259 31 R HN -0.152 nan 8.270 nan 0.000 0.473 32 D N 0.817 121.244 120.400 0.047 0.000 2.429 32 D HA 0.484 5.124 4.640 -0.000 0.000 0.253 32 D C -1.097 175.245 176.300 0.070 0.000 1.294 32 D CA 0.928 54.958 54.000 0.049 0.000 1.063 32 D CB 0.230 41.048 40.800 0.031 0.000 1.096 32 D HN 0.806 nan 8.370 nan 0.000 0.516 33 A N 3.258 126.135 122.820 0.095 0.000 2.573 33 A HA 0.440 4.759 4.320 -0.000 0.000 0.299 33 A C -0.646 177.049 177.584 0.185 0.000 1.060 33 A CA -0.923 51.194 52.037 0.133 0.000 0.736 33 A CB 0.386 19.476 19.000 0.150 0.000 1.280 33 A HN 0.453 nan 8.150 nan 0.000 0.401 34 I N -0.177 120.521 120.570 0.214 0.000 2.331 34 I HA 0.832 5.002 4.170 -0.000 0.000 0.292 34 I C -0.433 176.010 176.117 0.542 0.000 0.998 34 I CA -0.476 61.019 61.300 0.325 0.000 1.267 34 I CB 0.921 39.060 38.000 0.231 0.000 1.386 34 I HN 0.552 nan 8.210 nan 0.000 0.476 35 F N 6.330 126.515 119.950 0.392 0.000 2.461 35 F HA 0.737 5.263 4.527 -0.000 0.000 0.332 35 F C -0.260 175.682 175.800 0.236 0.000 1.073 35 F CA -0.697 57.508 58.000 0.343 0.000 1.017 35 F CB 1.334 40.453 39.000 0.199 0.000 1.301 35 F HN 0.691 nan 8.300 nan 0.000 0.492 36 K N 2.107 122.059 120.400 -0.746 0.000 2.663 36 K HA 0.205 4.525 4.320 -0.000 0.000 0.267 36 K C -2.243 173.709 176.600 -1.081 0.000 1.004 36 K CA -0.600 55.071 56.287 -1.027 0.000 0.947 36 K CB 1.010 32.312 32.500 -1.998 0.000 1.372 36 K HN 0.699 nan 8.250 nan 0.000 0.411 37 Q N 3.711 123.026 119.800 -0.809 0.000 2.394 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.261 37 Q C -1.164 174.488 176.000 -0.580 0.000 1.023 37 Q CA -0.757 54.658 55.803 -0.648 0.000 0.720 37 Q CB 0.597 29.009 28.738 -0.543 0.000 1.241 37 Q HN 0.210 nan 8.270 nan 0.000 0.483 38 F N 2.436 122.137 119.950 -0.416 0.000 2.518 38 F HA 0.190 4.717 4.527 -0.000 0.000 0.359 38 F C 0.800 176.287 175.800 -0.521 0.000 1.118 38 F CA 0.188 57.870 58.000 -0.530 0.000 1.287 38 F CB 0.666 39.292 39.000 -0.623 0.000 1.132 38 F HN 0.626 nan 8.300 nan 0.000 0.587 39 H N 4.192 122.870 119.070 -0.652 0.000 3.018 39 H HA 0.324 4.880 4.556 -0.000 0.000 0.334 39 H C -1.442 173.523 175.328 -0.604 0.000 0.983 39 H CA -0.836 54.930 56.048 -0.470 0.000 1.363 39 H CB 0.532 30.158 29.762 -0.226 0.000 1.668 39 H HN 0.434 nan 8.280 nan 0.000 0.513 40 F N 3.328 122.883 119.950 -0.658 0.000 2.317 40 F HA 0.263 4.790 4.527 -0.000 0.000 0.266 40 F C 1.931 177.392 175.800 -0.564 0.000 0.913 40 F CA -0.729 56.933 58.000 -0.564 0.000 1.117 40 F CB 0.135 38.917 39.000 -0.363 0.000 1.980 40 F HN 0.456 nan 8.300 nan 0.000 0.600 41 K N -0.658 119.702 120.400 -0.067 0.000 2.365 41 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 41 K C -1.190 175.404 176.600 -0.011 0.000 1.079 41 K CA 0.654 56.918 56.287 -0.038 0.000 0.979 41 K CB 0.078 32.569 32.500 -0.015 0.000 0.929 41 K HN 0.740 nan 8.250 nan 0.000 0.523 42 D N -2.724 117.595 120.400 -0.135 0.000 2.692 42 D HA 0.081 4.721 4.640 -0.000 0.000 0.303 42 D C 0.149 176.143 176.300 -0.510 0.000 1.278 42 D CA -0.765 53.043 54.000 -0.320 0.000 0.852 42 D CB -0.201 40.590 40.800 -0.014 0.000 1.375 42 D HN -0.156 nan 8.370 nan 0.000 0.453 43 F N 0.799 120.314 119.950 -0.724 0.000 2.128 43 F HA -0.006 4.521 4.527 -0.000 0.000 0.295 43 F C 1.860 177.533 175.800 -0.211 0.000 1.100 43 F CA 1.541 59.276 58.000 -0.440 0.000 1.260 43 F CB -0.516 38.398 39.000 -0.143 0.000 1.009 43 F HN 0.474 nan 8.300 nan 0.000 0.476 44 N N 0.706 119.263 118.700 -0.238 0.000 2.133 44 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 44 N C 2.095 177.413 175.510 -0.320 0.000 1.012 44 N CA 1.671 54.548 53.050 -0.289 0.000 0.871 44 N CB -0.223 38.201 38.487 -0.105 0.000 1.011 44 N HN 0.397 nan 8.380 nan 0.000 0.435 45 R N -0.193 120.117 120.500 -0.318 0.000 2.100 45 R HA 0.120 4.460 4.340 -0.000 0.000 0.220 45 R C 2.258 178.137 176.300 -0.703 0.000 1.091 45 R CA 0.891 56.766 56.100 -0.375 0.000 0.986 45 R CB -0.128 30.023 30.300 -0.247 0.000 0.888 45 R HN 0.182 nan 8.270 nan 0.000 0.444 46 A N 0.016 122.336 122.820 -0.832 0.000 1.933 46 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 46 A C 1.809 179.083 177.584 -0.516 0.000 1.175 46 A CA 1.071 52.536 52.037 -0.953 0.000 0.628 46 A CB -0.438 18.328 19.000 -0.389 0.000 0.814 46 A HN 0.323 nan 8.150 nan 0.000 0.444 47 F N 0.489 120.024 119.950 -0.691 0.000 2.270 47 F HA 0.145 4.672 4.527 -0.000 0.000 0.295 47 F C 2.401 177.962 175.800 -0.397 0.000 1.087 47 F CA 1.008 58.637 58.000 -0.619 0.000 1.365 47 F CB -0.532 37.891 39.000 -0.960 0.000 1.056 47 F HN 0.235 nan 8.300 nan 0.000 0.506 48 G N -0.520 108.066 108.800 -0.358 0.000 2.432 48 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 48 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 48 G C 1.655 176.407 174.900 -0.247 0.000 1.135 48 G CA 0.861 45.798 45.100 -0.271 0.000 0.767 48 G HN 0.443 nan 8.290 nan 0.000 0.550 49 F N 1.195 120.869 119.950 -0.460 0.000 2.146 49 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 49 F C 2.610 178.233 175.800 -0.295 0.000 1.096 49 F CA 1.489 59.263 58.000 -0.376 0.000 1.275 49 F CB -0.083 38.576 39.000 -0.568 0.000 1.008 49 F HN 0.087 nan 8.300 nan 0.000 0.480 50 M N -0.319 118.973 119.600 -0.512 0.000 2.254 50 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 50 M C 1.906 177.909 176.300 -0.496 0.000 1.066 50 M CA 1.793 56.699 55.300 -0.657 0.000 1.123 50 M CB -0.742 31.266 32.600 -0.986 0.000 1.388 50 M HN 0.054 nan 8.290 nan 0.000 0.425 51 T N 0.354 114.550 114.554 -0.596 0.000 2.788 51 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 51 T C 1.882 176.474 174.700 -0.180 0.000 1.044 51 T CA 1.086 62.957 62.100 -0.382 0.000 1.139 51 T CB -0.191 68.475 68.868 -0.336 0.000 0.867 51 T HN 0.383 nan 8.240 nan 0.000 0.454 52 R N 0.644 121.052 120.500 -0.153 0.000 2.115 52 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 52 R C 2.707 179.053 176.300 0.077 0.000 1.100 52 R CA 1.286 57.383 56.100 -0.006 0.000 0.980 52 R CB -0.544 29.766 30.300 0.016 0.000 0.875 52 R HN 0.450 nan 8.270 nan 0.000 0.445 53 V N -1.843 118.030 119.914 -0.068 0.000 2.649 53 V HA 0.147 4.266 4.120 -0.000 0.000 0.248 53 V C 1.986 177.940 176.094 -0.233 0.000 1.054 53 V CA 1.510 63.712 62.300 -0.162 0.000 1.073 53 V CB -0.030 31.663 31.823 -0.217 0.000 0.699 53 V HN 0.166 nan 8.190 nan 0.000 0.463 54 A N -0.085 122.695 122.820 -0.066 0.000 2.119 54 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 54 A C 2.082 179.622 177.584 -0.074 0.000 1.152 54 A CA 1.407 53.429 52.037 -0.025 0.000 0.708 54 A CB -0.480 18.593 19.000 0.121 0.000 0.805 54 A HN 0.573 nan 8.150 nan 0.000 0.460 55 L N -1.415 119.750 121.223 -0.096 0.000 2.131 55 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 55 L C 2.700 179.484 176.870 -0.143 0.000 1.087 55 L CA 1.288 56.080 54.840 -0.079 0.000 0.767 55 L CB -0.171 41.866 42.059 -0.038 0.000 0.917 55 L HN 0.374 nan 8.230 nan 0.000 0.441 56 Q N -0.017 119.620 119.800 -0.271 0.000 1.990 56 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 56 Q C 2.193 177.926 176.000 -0.445 0.000 0.980 56 Q CA 2.104 57.604 55.803 -0.504 0.000 0.832 56 Q CB -0.546 27.379 28.738 -1.356 0.000 0.897 56 Q HN 0.418 nan 8.270 nan 0.000 0.427 57 A N 1.007 123.556 122.820 -0.452 0.000 1.873 57 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 57 A C 2.032 179.354 177.584 -0.437 0.000 1.269 57 A CA 2.246 53.993 52.037 -0.482 0.000 0.671 57 A CB -1.222 17.519 19.000 -0.431 0.000 0.842 57 A HN 0.502 nan 8.150 nan 0.000 0.460 58 E N -0.406 119.646 120.200 -0.247 0.000 2.086 58 E HA -0.262 4.087 4.350 -0.000 0.000 0.205 58 E C 2.003 178.539 176.600 -0.108 0.000 1.027 58 E CA 1.780 58.127 56.400 -0.088 0.000 0.830 58 E CB -0.442 29.248 29.700 -0.017 0.000 0.751 58 E HN 0.656 nan 8.360 nan 0.000 0.456 59 K N 0.019 120.343 120.400 -0.126 0.000 2.000 59 K HA -0.199 4.121 4.320 -0.000 0.000 0.218 59 K C 2.087 178.626 176.600 -0.102 0.000 1.053 59 K CA 2.034 58.261 56.287 -0.101 0.000 0.946 59 K CB -0.341 32.099 32.500 -0.100 0.000 0.723 59 K HN 0.178 nan 8.250 nan 0.000 0.446 60 L N -1.425 119.711 121.223 -0.145 0.000 2.728 60 L HA 0.279 4.619 4.340 -0.000 0.000 0.235 60 L C -0.203 176.589 176.870 -0.131 0.000 1.197 60 L CA 0.204 54.970 54.840 -0.123 0.000 0.992 60 L CB 0.164 42.145 42.059 -0.130 0.000 1.263 60 L HN 0.165 nan 8.230 nan 0.000 0.484 61 D N 0.176 120.478 120.400 -0.164 0.000 2.792 61 D HA -0.322 4.318 4.640 -0.000 0.000 0.231 61 D C -0.173 175.993 176.300 -0.223 0.000 1.160 61 D CA 1.302 55.203 54.000 -0.165 0.000 0.697 61 D CB -1.021 39.760 40.800 -0.032 0.000 1.070 61 D HN 0.791 nan 8.370 nan 0.000 0.426 62 H N -0.687 118.101 119.070 -0.469 0.000 2.587 62 H HA 0.492 5.048 4.556 -0.000 0.000 0.325 62 H C -0.698 174.246 175.328 -0.640 0.000 1.012 62 H CA -0.584 55.214 56.048 -0.417 0.000 1.213 62 H CB 0.580 30.201 29.762 -0.233 0.000 1.431 62 H HN 0.165 nan 8.280 nan 0.000 0.492 63 H N 4.404 123.132 119.070 -0.570 0.000 2.499 63 H HA 0.404 4.960 4.556 -0.000 0.000 0.340 63 H C -2.065 172.923 175.328 -0.567 0.000 1.148 63 H CA -1.813 53.934 56.048 -0.502 0.000 1.215 63 H CB 1.089 30.644 29.762 -0.345 0.000 1.529 63 H HN 0.569 nan 8.280 nan 0.000 0.510 64 P HA 0.188 nan 4.420 nan 0.000 0.287 64 P C -0.959 176.110 177.300 -0.385 0.000 1.279 64 P CA -0.994 61.826 63.100 -0.466 0.000 0.867 64 P CB 1.342 32.647 31.700 -0.657 0.000 1.127 65 E N 1.699 121.842 120.200 -0.095 0.000 2.081 65 E HA 0.341 4.691 4.350 -0.000 0.000 0.281 65 E C -0.797 175.978 176.600 0.292 0.000 0.986 65 E CA -0.530 55.924 56.400 0.090 0.000 0.796 65 E CB 0.262 30.054 29.700 0.154 0.000 1.085 65 E HN 0.389 nan 8.360 nan 0.000 0.398 66 W N 3.077 124.520 121.300 0.238 0.000 3.021 66 W HA 0.761 5.421 4.660 -0.000 0.000 0.337 66 W C -1.239 175.532 176.519 0.419 0.000 1.171 66 W CA -2.224 55.312 57.345 0.318 0.000 1.060 66 W CB 0.225 29.837 29.460 0.254 0.000 1.472 66 W HN 0.373 nan 8.180 nan 0.000 0.594 67 F N 2.140 122.400 119.950 0.517 0.000 2.670 67 F HA 0.427 4.953 4.527 -0.000 0.000 0.332 67 F C -1.731 174.278 175.800 0.348 0.000 1.179 67 F CA -0.910 57.298 58.000 0.347 0.000 1.076 67 F CB 1.130 40.314 39.000 0.307 0.000 1.322 67 F HN 0.533 nan 8.300 nan 0.000 0.515 68 N N 4.063 122.380 118.700 -0.638 0.000 2.319 68 N HA 0.743 5.483 4.740 -0.000 0.000 0.305 68 N C -0.944 174.124 175.510 -0.737 0.000 1.103 68 N CA -0.565 52.197 53.050 -0.480 0.000 0.815 68 N CB 2.303 40.676 38.487 -0.190 0.000 1.288 68 N HN 0.357 nan 8.380 nan 0.000 0.493 69 V N 1.738 121.461 119.914 -0.317 0.000 3.945 69 V HA 0.133 4.253 4.120 -0.000 0.000 0.196 69 V C 0.622 176.734 176.094 0.030 0.000 1.110 69 V CA 0.318 62.550 62.300 -0.114 0.000 1.411 69 V CB -1.065 30.803 31.823 0.074 0.000 1.707 69 V HN 0.761 nan 8.190 nan 0.000 0.477 70 Y N 2.389 122.704 120.300 0.024 0.000 2.347 70 Y HA 0.203 4.753 4.550 -0.000 0.000 0.274 70 Y C 1.664 177.694 175.900 0.217 0.000 1.124 70 Y CA 1.411 59.538 58.100 0.046 0.000 1.208 70 Y CB -0.033 38.456 38.460 0.049 0.000 1.142 70 Y HN 0.476 nan 8.280 nan 0.000 0.506 71 N N 0.096 118.806 118.700 0.017 0.000 2.194 71 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 71 N C -1.213 174.451 175.510 0.257 0.000 1.247 71 N CA -0.151 52.876 53.050 -0.038 0.000 0.884 71 N CB 0.350 38.725 38.487 -0.186 0.000 1.146 71 N HN 0.294 nan 8.380 nan 0.000 0.516 72 K N 0.745 121.298 120.400 0.255 0.000 2.221 72 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 72 K C -1.039 175.693 176.600 0.220 0.000 0.944 72 K CA -0.830 55.608 56.287 0.251 0.000 0.823 72 K CB 3.106 35.760 32.500 0.256 0.000 1.113 72 K HN -0.196 nan 8.250 nan 0.000 0.431 73 V N 3.224 123.270 119.914 0.219 0.000 2.569 73 V HA 0.178 4.298 4.120 -0.000 0.000 0.301 73 V C -1.416 174.835 176.094 0.262 0.000 1.044 73 V CA -0.936 61.546 62.300 0.303 0.000 0.874 73 V CB 1.508 33.575 31.823 0.408 0.000 1.002 73 V HN 0.747 nan 8.190 nan 0.000 0.424 74 H N 4.756 124.086 119.070 0.433 0.000 2.504 74 H HA 0.643 5.199 4.556 -0.000 0.000 0.322 74 H C -0.387 175.103 175.328 0.271 0.000 1.055 74 H CA -0.381 55.808 56.048 0.236 0.000 1.231 74 H CB 1.244 31.333 29.762 0.544 0.000 1.417 74 H HN 0.482 nan 8.280 nan 0.000 0.472 75 I N 3.230 123.886 120.570 0.145 0.000 2.378 75 I HA 0.277 4.446 4.170 -0.000 0.000 0.291 75 I C -0.325 175.970 176.117 0.297 0.000 0.992 75 I CA -0.447 61.070 61.300 0.361 0.000 1.154 75 I CB 1.718 40.070 38.000 0.587 0.000 1.315 75 I HN 0.532 nan 8.210 nan 0.000 0.448 76 T N 7.396 122.203 114.554 0.421 0.000 2.815 76 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 76 T C -0.310 174.578 174.700 0.314 0.000 1.000 76 T CA -0.515 61.869 62.100 0.473 0.000 0.958 76 T CB 1.111 70.275 68.868 0.495 0.000 0.944 76 T HN 0.292 nan 8.240 nan 0.000 0.442 77 L N 2.004 123.389 121.223 0.271 0.000 2.319 77 L HA 0.978 5.318 4.340 -0.000 0.000 0.267 77 L C 0.267 177.220 176.870 0.137 0.000 1.011 77 L CA -0.936 53.990 54.840 0.143 0.000 0.818 77 L CB 1.884 43.978 42.059 0.058 0.000 1.316 77 L HN 0.788 nan 8.230 nan 0.000 0.432 78 S N -0.697 115.090 115.700 0.144 0.000 2.656 78 S HA 0.579 5.049 4.470 -0.000 0.000 0.265 78 S C -1.046 173.686 174.600 0.220 0.000 1.132 78 S CA -0.791 57.493 58.200 0.141 0.000 0.819 78 S CB 1.792 65.068 63.200 0.126 0.000 1.119 78 S HN 0.531 nan 8.310 nan 0.000 0.476 79 T N 1.260 115.903 114.554 0.150 0.000 2.890 79 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 79 T C 0.528 175.300 174.700 0.120 0.000 0.993 79 T CA -0.540 61.667 62.100 0.179 0.000 0.979 79 T CB 1.027 69.901 68.868 0.010 0.000 0.967 79 T HN 0.768 nan 8.240 nan 0.000 0.441 80 H N 3.255 122.392 119.070 0.111 0.000 2.421 80 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 80 H C 1.606 176.960 175.328 0.044 0.000 1.087 80 H CA 1.996 58.085 56.048 0.068 0.000 1.330 80 H CB 0.551 30.349 29.762 0.062 0.000 1.388 80 H HN 0.799 nan 8.280 nan 0.000 0.526 81 E N -1.031 119.111 120.200 -0.096 0.000 2.476 81 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 81 E C 1.401 177.933 176.600 -0.113 0.000 1.064 81 E CA 0.178 56.506 56.400 -0.121 0.000 0.866 81 E CB -0.309 29.398 29.700 0.013 0.000 0.952 81 E HN 0.187 nan 8.360 nan 0.000 0.492 82 C N -0.375 118.858 119.300 -0.111 0.000 3.188 82 C HA 0.579 5.039 4.460 -0.000 0.000 0.315 82 C C 1.425 176.363 174.990 -0.086 0.000 1.285 82 C CA 0.486 59.458 59.018 -0.078 0.000 1.729 82 C CB -0.213 27.496 27.740 -0.052 0.000 2.257 82 C HN 0.688 nan 8.230 nan 0.000 0.645 83 A N -0.261 122.479 122.820 -0.134 0.000 2.861 83 A HA 0.063 4.383 4.320 -0.000 0.000 0.261 83 A C 0.718 178.279 177.584 -0.039 0.000 1.351 83 A CA 1.501 53.476 52.037 -0.104 0.000 0.904 83 A CB -1.798 17.153 19.000 -0.081 0.000 1.076 83 A HN 1.222 nan 8.150 nan 0.000 0.729 84 G N -2.792 105.994 108.800 -0.023 0.000 2.561 84 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 84 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 84 G C -0.740 174.165 174.900 0.008 0.000 1.292 84 G CA -0.237 44.864 45.100 0.001 0.000 0.811 84 G HN 0.969 nan 8.290 nan 0.000 0.482 85 L N 0.839 122.065 121.223 0.006 0.000 2.483 85 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 85 L C 1.179 178.026 176.870 -0.037 0.000 1.248 85 L CA 1.027 55.863 54.840 -0.007 0.000 0.825 85 L CB 1.009 43.063 42.059 -0.009 0.000 1.096 85 L HN 1.208 nan 8.230 nan 0.000 0.512 86 S N -0.152 115.508 115.700 -0.067 0.000 2.755 86 S HA 0.377 4.847 4.470 -0.000 0.000 0.286 86 S C 0.308 174.839 174.600 -0.115 0.000 1.207 86 S CA -0.381 57.760 58.200 -0.097 0.000 0.892 86 S CB 0.648 63.770 63.200 -0.131 0.000 1.240 86 S HN 0.536 nan 8.310 nan 0.000 0.525 87 E N 1.134 121.260 120.200 -0.123 0.000 2.112 87 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 87 E C 1.882 178.393 176.600 -0.149 0.000 0.979 87 E CA 0.406 56.739 56.400 -0.113 0.000 0.814 87 E CB -0.296 29.352 29.700 -0.085 0.000 0.762 87 E HN 0.528 nan 8.360 nan 0.000 0.460 88 R N 1.686 122.044 120.500 -0.236 0.000 2.132 88 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 88 R C 1.904 178.061 176.300 -0.238 0.000 1.125 88 R CA 1.730 57.621 56.100 -0.348 0.000 0.914 88 R CB -0.960 28.866 30.300 -0.790 0.000 0.845 88 R HN 0.202 nan 8.270 nan 0.000 0.431 89 D N 0.793 121.056 120.400 -0.228 0.000 2.242 89 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 89 D C 1.996 178.225 176.300 -0.119 0.000 1.012 89 D CA 1.545 55.520 54.000 -0.042 0.000 0.875 89 D CB -0.282 40.491 40.800 -0.045 0.000 0.922 89 D HN 0.284 nan 8.370 nan 0.000 0.448 90 I N 0.760 121.251 120.570 -0.132 0.000 2.163 90 I HA -0.271 3.898 4.170 -0.000 0.000 0.240 90 I C 1.838 177.893 176.117 -0.104 0.000 1.081 90 I CA 1.103 62.322 61.300 -0.134 0.000 1.353 90 I CB -0.223 37.713 38.000 -0.108 0.000 1.054 90 I HN 0.018 nan 8.210 nan 0.000 0.407 91 N N 0.581 119.234 118.700 -0.080 0.000 2.149 91 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 91 N C 1.701 177.207 175.510 -0.007 0.000 1.019 91 N CA 0.810 53.837 53.050 -0.037 0.000 0.857 91 N CB -0.141 38.320 38.487 -0.044 0.000 0.997 91 N HN 0.145 nan 8.380 nan 0.000 0.426 92 L N 1.204 122.402 121.223 -0.041 0.000 2.017 92 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 92 L C 2.216 179.090 176.870 0.006 0.000 1.073 92 L CA 1.474 56.295 54.840 -0.031 0.000 0.745 92 L CB -0.951 41.082 42.059 -0.044 0.000 0.894 92 L HN 0.178 nan 8.230 nan 0.000 0.432 93 A N -1.578 121.157 122.820 -0.142 0.000 1.972 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 93 A C 2.327 179.951 177.584 0.067 0.000 1.169 93 A CA 1.794 53.709 52.037 -0.204 0.000 0.635 93 A CB -0.811 17.601 19.000 -0.980 0.000 0.810 93 A HN 0.568 nan 8.150 nan 0.000 0.446 94 S N -0.217 115.504 115.700 0.035 0.000 2.351 94 S HA -0.217 4.253 4.470 -0.000 0.000 0.220 94 S C 1.670 176.372 174.600 0.169 0.000 1.035 94 S CA 1.485 59.744 58.200 0.098 0.000 1.031 94 S CB -0.827 62.407 63.200 0.056 0.000 0.928 94 S HN 0.623 nan 8.310 nan 0.000 0.433 95 F N 2.611 122.579 119.950 0.028 0.000 2.008 95 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 95 F C 2.081 177.926 175.800 0.074 0.000 1.156 95 F CA 1.448 59.465 58.000 0.028 0.000 1.191 95 F CB -0.900 38.088 39.000 -0.020 0.000 0.955 95 F HN 0.073 nan 8.300 nan 0.000 0.497 96 I N 0.225 121.135 120.570 0.566 0.000 2.181 96 I HA -0.367 3.802 4.170 -0.000 0.000 0.247 96 I C 2.397 178.742 176.117 0.379 0.000 1.081 96 I CA 1.844 63.398 61.300 0.422 0.000 1.340 96 I CB -0.599 37.660 38.000 0.433 0.000 1.036 96 I HN 0.290 nan 8.210 nan 0.000 0.417 97 E N 0.638 121.090 120.200 0.420 0.000 2.058 97 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 97 E C 2.041 178.778 176.600 0.229 0.000 0.997 97 E CA 1.628 58.284 56.400 0.427 0.000 0.801 97 E CB -0.099 29.840 29.700 0.397 0.000 0.746 97 E HN 0.415 nan 8.360 nan 0.000 0.450 98 Q N -0.277 119.567 119.800 0.073 0.000 1.948 98 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 98 Q C 2.337 178.321 176.000 -0.027 0.000 0.992 98 Q CA 1.715 57.499 55.803 -0.032 0.000 0.849 98 Q CB -0.889 27.736 28.738 -0.189 0.000 0.918 98 Q HN 0.181 nan 8.270 nan 0.000 0.421 99 V N 0.989 120.824 119.914 -0.131 0.000 2.357 99 V HA -0.385 3.735 4.120 -0.000 0.000 0.257 99 V C 2.090 178.270 176.094 0.142 0.000 1.082 99 V CA 2.069 64.341 62.300 -0.047 0.000 1.078 99 V CB -1.196 30.625 31.823 -0.005 0.000 0.663 99 V HN 0.512 nan 8.190 nan 0.000 0.455 100 A N -1.320 121.629 122.820 0.215 0.000 1.968 100 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 100 A C 2.267 179.914 177.584 0.106 0.000 1.169 100 A CA 1.602 53.743 52.037 0.173 0.000 0.638 100 A CB -0.413 18.692 19.000 0.174 0.000 0.812 100 A HN 0.361 nan 8.150 nan 0.000 0.446 101 V N 0.575 120.541 119.914 0.088 0.000 3.380 101 V HA -0.070 4.050 4.120 -0.000 0.000 0.268 101 V C 2.414 178.523 176.094 0.024 0.000 1.168 101 V CA 1.850 64.178 62.300 0.047 0.000 1.156 101 V CB -0.023 31.826 31.823 0.044 0.000 0.785 101 V HN 0.756 nan 8.190 nan 0.000 0.487 102 S N -1.405 114.311 115.700 0.027 0.000 2.556 102 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 102 S C 1.379 175.991 174.600 0.020 0.000 0.970 102 S CA 0.145 58.352 58.200 0.011 0.000 0.912 102 S CB 0.028 63.226 63.200 -0.004 0.000 0.790 102 S HN 0.424 nan 8.310 nan 0.000 0.504 103 M N 2.057 121.684 119.600 0.046 0.000 2.371 103 M HA 0.357 4.837 4.480 -0.000 0.000 0.246 103 M C -0.068 176.256 176.300 0.040 0.000 1.103 103 M CA 0.307 55.642 55.300 0.059 0.000 1.010 103 M CB 0.773 33.465 32.600 0.154 0.000 1.457 103 M HN 0.208 nan 8.290 nan 0.000 0.486 104 T N 0.000 114.559 114.554 0.009 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 104 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658