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 3nnh_1_A DATA FIRST_RESID 14 DATA SEQUENCE DAIKMFVGQV PRTWSEKDLR ELFEQYGAVY EINVLRDRSQ NPPQSKGCCF DATA SEQUENCE VTFYTRKAAL EAQNALHNMK VLPGMHHPIQ MKPADS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.315 176.300 0.025 0.000 2.045 14 D CA 0.000 54.013 54.000 0.022 0.000 0.868 14 D CB 0.000 40.801 40.800 0.002 0.000 0.688 15 A N 2.341 125.158 122.820 -0.005 0.000 2.488 15 A HA 0.551 4.858 4.320 -0.021 0.000 0.249 15 A C -0.052 177.526 177.584 -0.010 0.000 1.083 15 A CA -0.051 51.971 52.037 -0.025 0.000 0.768 15 A CB 0.052 18.966 19.000 -0.144 0.000 1.017 15 A HN 0.546 nan 8.150 nan 0.000 0.496 16 I N 1.883 122.473 120.570 0.033 0.000 2.569 16 I HA 0.406 4.563 4.170 -0.021 0.000 0.290 16 I C -0.450 175.701 176.117 0.057 0.000 1.088 16 I CA -0.699 60.619 61.300 0.030 0.000 1.047 16 I CB 1.625 39.643 38.000 0.030 0.000 1.237 16 I HN 0.702 nan 8.210 nan 0.000 0.421 17 K N 8.680 129.082 120.400 0.004 0.000 2.262 17 K HA 0.448 4.755 4.320 -0.021 0.000 0.282 17 K C -1.192 175.424 176.600 0.025 0.000 1.066 17 K CA -0.594 55.681 56.287 -0.020 0.000 0.901 17 K CB 0.781 33.208 32.500 -0.122 0.000 1.089 17 K HN 0.572 nan 8.250 nan 0.000 0.476 18 M N 5.130 124.784 119.600 0.091 0.000 2.336 18 M HA 0.253 4.720 4.480 -0.021 0.000 0.342 18 M C -0.586 175.894 176.300 0.299 0.000 1.128 18 M CA -0.811 54.581 55.300 0.154 0.000 1.016 18 M CB 1.073 33.742 32.600 0.115 0.000 1.665 18 M HN 0.530 nan 8.290 nan 0.000 0.445 19 F N 3.586 123.681 119.950 0.242 0.000 2.420 19 F HA 0.530 5.044 4.527 -0.021 0.000 0.352 19 F C -0.832 175.046 175.800 0.130 0.000 1.108 19 F CA -0.377 57.798 58.000 0.292 0.000 1.162 19 F CB 0.638 39.820 39.000 0.303 0.000 1.118 19 F HN 0.267 nan 8.300 nan 0.000 0.510 20 V N 5.818 125.273 119.914 -0.764 0.000 2.540 20 V HA 0.803 4.911 4.120 -0.021 0.000 0.302 20 V C 0.165 175.776 176.094 -0.805 0.000 1.035 20 V CA -0.468 61.526 62.300 -0.510 0.000 0.873 20 V CB 1.142 32.917 31.823 -0.080 0.000 0.992 20 V HN 1.033 nan 8.190 nan 0.000 0.428 21 G N 1.641 110.195 108.800 -0.409 0.000 2.658 21 G HA2 0.615 4.563 3.960 -0.021 0.000 0.292 21 G HA3 0.615 4.563 3.960 -0.021 0.000 0.292 21 G C -0.690 174.151 174.900 -0.098 0.000 1.320 21 G CA -0.410 44.549 45.100 -0.235 0.000 0.933 21 G HN 0.502 nan 8.290 nan 0.000 0.476 22 Q N -2.120 117.640 119.800 -0.067 0.000 2.493 22 Q HA -0.145 4.182 4.340 -0.021 0.000 0.278 22 Q C -0.013 175.884 176.000 -0.172 0.000 1.198 22 Q CA 0.482 56.244 55.803 -0.069 0.000 0.880 22 Q CB -2.430 26.294 28.738 -0.023 0.000 1.260 22 Q HN 0.510 nan 8.270 nan 0.000 0.470 23 V N 0.940 120.730 119.914 -0.206 0.000 2.539 23 V HA 0.454 4.561 4.120 -0.021 0.000 0.292 23 V C -1.854 174.055 176.094 -0.308 0.000 1.045 23 V CA -1.566 60.534 62.300 -0.334 0.000 0.945 23 V CB 1.596 33.268 31.823 -0.251 0.000 0.993 23 V HN -0.003 nan 8.190 nan 0.000 0.464 24 P HA 0.306 nan 4.420 nan 0.000 0.275 24 P C 0.354 177.601 177.300 -0.087 0.000 1.228 24 P CA -0.373 62.564 63.100 -0.271 0.000 0.786 24 P CB 0.548 32.045 31.700 -0.340 0.000 0.927 25 R N 0.651 121.138 120.500 -0.020 0.000 2.293 25 R HA -0.073 4.255 4.340 -0.021 0.000 0.219 25 R C 1.488 177.837 176.300 0.082 0.000 1.091 25 R CA 1.661 57.776 56.100 0.025 0.000 1.004 25 R CB -0.881 29.430 30.300 0.018 0.000 0.865 25 R HN 0.609 nan 8.270 nan 0.000 0.469 26 T N -3.286 111.354 114.554 0.143 0.000 3.081 26 T HA -0.017 4.321 4.350 -0.021 0.000 0.255 26 T C 0.242 175.091 174.700 0.247 0.000 1.113 26 T CA -0.239 61.965 62.100 0.173 0.000 1.082 26 T CB 0.021 68.983 68.868 0.158 0.000 0.939 26 T HN 0.079 nan 8.240 nan 0.000 0.506 27 W N 4.097 125.373 121.300 -0.040 0.000 2.253 27 W HA 0.548 5.194 4.660 -0.022 0.000 0.322 27 W C 0.824 177.319 176.519 -0.041 0.000 1.342 27 W CA -1.188 56.128 57.345 -0.047 0.000 1.218 27 W CB 0.373 29.795 29.460 -0.062 0.000 1.205 27 W HN 0.256 nan 8.180 nan 0.000 0.551 28 S N 1.231 116.982 115.700 0.085 0.000 2.713 28 S HA 0.288 4.745 4.470 -0.021 0.000 0.283 28 S C 0.924 175.550 174.600 0.043 0.000 1.161 28 S CA -0.594 57.631 58.200 0.042 0.000 0.999 28 S CB 1.552 64.744 63.200 -0.014 0.000 1.039 28 S HN 0.466 nan 8.310 nan 0.000 0.548 29 E N 1.072 121.291 120.200 0.032 0.000 2.169 29 E HA -0.211 4.127 4.350 -0.021 0.000 0.202 29 E C 1.761 178.368 176.600 0.011 0.000 1.016 29 E CA 2.129 58.548 56.400 0.032 0.000 0.817 29 E CB -0.386 29.323 29.700 0.014 0.000 0.736 29 E HN 0.737 nan 8.360 nan 0.000 0.462 30 K N 0.278 120.662 120.400 -0.027 0.000 2.025 30 K HA -0.093 4.214 4.320 -0.021 0.000 0.207 30 K C 1.804 178.342 176.600 -0.103 0.000 1.049 30 K CA 1.366 57.620 56.287 -0.056 0.000 0.933 30 K CB -0.084 32.373 32.500 -0.071 0.000 0.714 30 K HN 0.089 nan 8.250 nan 0.000 0.438 31 D N 1.260 121.557 120.400 -0.171 0.000 2.123 31 D HA -0.169 4.459 4.640 -0.021 0.000 0.196 31 D C 1.999 178.184 176.300 -0.191 0.000 0.992 31 D CA 1.208 54.993 54.000 -0.358 0.000 0.833 31 D CB -0.149 40.237 40.800 -0.689 0.000 0.954 31 D HN 0.143 nan 8.370 nan 0.000 0.455 32 L N 0.346 121.577 121.223 0.014 0.000 2.093 32 L HA -0.083 4.244 4.340 -0.021 0.000 0.208 32 L C 2.693 179.525 176.870 -0.063 0.000 1.085 32 L CA 0.681 55.536 54.840 0.025 0.000 0.755 32 L CB -0.270 41.858 42.059 0.115 0.000 0.904 32 L HN -0.068 nan 8.230 nan 0.000 0.435 33 R N 0.508 121.021 120.500 0.021 0.000 2.091 33 R HA -0.198 4.129 4.340 -0.021 0.000 0.238 33 R C 2.086 178.407 176.300 0.035 0.000 1.136 33 R CA 1.624 57.762 56.100 0.064 0.000 0.959 33 R CB -0.082 30.242 30.300 0.040 0.000 0.856 33 R HN 0.405 nan 8.270 nan 0.000 0.437 34 E N 0.238 120.420 120.200 -0.031 0.000 2.153 34 E HA -0.212 4.125 4.350 -0.021 0.000 0.194 34 E C 1.899 178.484 176.600 -0.025 0.000 0.988 34 E CA 1.028 57.404 56.400 -0.039 0.000 0.811 34 E CB -0.072 29.572 29.700 -0.095 0.000 0.746 34 E HN 0.209 nan 8.360 nan 0.000 0.466 35 L N 0.195 121.379 121.223 -0.065 0.000 1.988 35 L HA -0.146 4.181 4.340 -0.021 0.000 0.207 35 L C 1.885 178.791 176.870 0.060 0.000 1.071 35 L CA 1.812 56.608 54.840 -0.073 0.000 0.744 35 L CB -0.618 41.297 42.059 -0.240 0.000 0.893 35 L HN -0.012 nan 8.230 nan 0.000 0.433 36 F N 0.349 120.466 119.950 0.279 0.000 2.407 36 F HA -0.027 4.485 4.527 -0.026 0.000 0.299 36 F C 2.436 178.482 175.800 0.410 0.000 1.097 36 F CA 0.831 59.086 58.000 0.426 0.000 1.422 36 F CB -0.894 38.270 39.000 0.274 0.000 1.067 36 F HN 0.256 nan 8.300 nan 0.000 0.539 37 E N 0.110 120.518 120.200 0.346 0.000 2.409 37 E HA -0.186 4.151 4.350 -0.021 0.000 0.198 37 E C 1.747 178.415 176.600 0.113 0.000 1.024 37 E CA 0.457 57.001 56.400 0.240 0.000 0.861 37 E CB -0.297 29.488 29.700 0.141 0.000 0.788 37 E HN 0.590 nan 8.360 nan 0.000 0.521 38 Q N -0.652 119.120 119.800 -0.047 0.000 2.508 38 Q HA -0.157 4.170 4.340 -0.021 0.000 0.214 38 Q C 0.674 176.373 176.000 -0.503 0.000 0.979 38 Q CA 0.976 56.566 55.803 -0.355 0.000 0.911 38 Q CB 0.036 28.392 28.738 -0.637 0.000 0.969 38 Q HN 0.455 nan 8.270 nan 0.000 0.504 39 Y N -1.009 119.417 120.300 0.211 0.000 2.483 39 Y HA 0.392 4.930 4.550 -0.020 0.000 0.258 39 Y C 1.068 177.060 175.900 0.154 0.000 1.083 39 Y CA 0.239 58.436 58.100 0.162 0.000 1.283 39 Y CB 1.407 39.966 38.460 0.165 0.000 1.178 39 Y HN 0.041 nan 8.280 nan 0.000 0.515 40 G N -0.492 108.527 108.800 0.366 0.000 2.328 40 G HA2 0.451 4.398 3.960 -0.021 0.000 0.299 40 G HA3 0.451 4.398 3.960 -0.021 0.000 0.299 40 G C -1.366 173.778 174.900 0.406 0.000 1.435 40 G CA -0.663 44.635 45.100 0.330 0.000 0.865 40 G HN 0.228 nan 8.290 nan 0.000 0.601 41 A N -0.884 122.136 122.820 0.333 0.000 2.555 41 A HA 0.516 4.823 4.320 -0.021 0.000 0.233 41 A C 0.304 178.179 177.584 0.486 0.000 1.060 41 A CA 0.399 52.648 52.037 0.354 0.000 0.759 41 A CB 0.427 19.566 19.000 0.233 0.000 0.995 41 A HN 1.659 nan 8.150 nan 0.000 0.506 42 V N 2.980 123.106 119.914 0.353 0.000 2.444 42 V HA 0.196 4.304 4.120 -0.021 0.000 0.294 42 V C 0.370 176.545 176.094 0.136 0.000 1.022 42 V CA -0.209 62.150 62.300 0.099 0.000 0.850 42 V CB 1.243 33.050 31.823 -0.026 0.000 0.992 42 V HN 0.978 nan 8.190 nan 0.000 0.426 43 Y N 3.922 124.058 120.300 -0.274 0.000 2.365 43 Y HA 0.270 4.803 4.550 -0.029 0.000 0.293 43 Y C 0.863 176.657 175.900 -0.177 0.000 1.119 43 Y CA 1.247 59.091 58.100 -0.427 0.000 1.203 43 Y CB 0.529 38.472 38.460 -0.863 0.000 1.026 43 Y HN 0.685 nan 8.280 nan 0.000 0.549 44 E N 0.311 120.322 120.200 -0.315 0.000 2.451 44 E HA 0.325 4.662 4.350 -0.021 0.000 0.295 44 E C -1.992 174.525 176.600 -0.138 0.000 0.966 44 E CA -0.532 55.680 56.400 -0.313 0.000 0.808 44 E CB 0.992 30.439 29.700 -0.421 0.000 1.242 44 E HN 0.019 nan 8.360 nan 0.000 0.412 45 I N 3.488 124.013 120.570 -0.074 0.000 2.406 45 I HA 0.389 4.547 4.170 -0.021 0.000 0.290 45 I C -0.668 175.466 176.117 0.028 0.000 0.999 45 I CA -0.878 60.426 61.300 0.006 0.000 1.124 45 I CB 1.504 39.536 38.000 0.053 0.000 1.289 45 I HN 0.466 nan 8.210 nan 0.000 0.441 46 N N 5.846 124.591 118.700 0.076 0.000 2.518 46 N HA 0.272 5.000 4.740 -0.021 0.000 0.254 46 N C -0.501 175.033 175.510 0.041 0.000 0.979 46 N CA -0.355 52.741 53.050 0.077 0.000 0.930 46 N CB 2.767 41.341 38.487 0.145 0.000 1.152 46 N HN 0.237 nan 8.380 nan 0.000 0.505 47 V N 2.879 122.806 119.914 0.022 0.000 2.529 47 V HA 0.052 4.160 4.120 -0.021 0.000 0.292 47 V C 0.546 176.625 176.094 -0.024 0.000 1.028 47 V CA -0.378 61.917 62.300 -0.009 0.000 1.074 47 V CB 0.377 32.209 31.823 0.015 0.000 0.958 47 V HN 0.385 nan 8.190 nan 0.000 0.481 48 L N 7.288 128.467 121.223 -0.074 0.000 2.361 48 L HA 0.410 4.737 4.340 -0.021 0.000 0.278 48 L C 0.562 177.420 176.870 -0.021 0.000 1.113 48 L CA 0.636 55.442 54.840 -0.056 0.000 0.849 48 L CB 0.148 42.142 42.059 -0.108 0.000 1.155 48 L HN 0.598 nan 8.230 nan 0.000 0.452 49 R N 1.412 121.912 120.500 0.001 0.000 2.740 49 R HA 0.339 4.666 4.340 -0.021 0.000 0.282 49 R C -0.929 175.378 176.300 0.012 0.000 0.969 49 R CA -1.032 55.073 56.100 0.007 0.000 0.918 49 R CB 1.916 32.223 30.300 0.011 0.000 1.175 49 R HN 0.426 nan 8.270 nan 0.000 0.464 50 D N 2.140 122.547 120.400 0.012 0.000 2.393 50 D HA 0.057 4.685 4.640 -0.021 0.000 0.232 50 D C 0.538 176.846 176.300 0.013 0.000 1.192 50 D CA -0.205 53.803 54.000 0.013 0.000 0.882 50 D CB 0.800 41.607 40.800 0.013 0.000 1.038 50 D HN 0.289 nan 8.370 nan 0.000 0.499 51 R N 1.967 122.475 120.500 0.014 0.000 2.328 51 R HA -0.065 4.262 4.340 -0.021 0.000 0.207 51 R C 1.653 177.960 176.300 0.012 0.000 1.056 51 R CA 0.365 56.474 56.100 0.014 0.000 1.016 51 R CB -0.641 29.668 30.300 0.015 0.000 0.872 51 R HN 0.449 nan 8.270 nan 0.000 0.471 52 S N -0.243 115.464 115.700 0.011 0.000 2.561 52 S HA 0.004 4.461 4.470 -0.021 0.000 0.225 52 S C 0.660 175.265 174.600 0.009 0.000 0.977 52 S CA 0.005 58.211 58.200 0.010 0.000 0.926 52 S CB 0.238 63.444 63.200 0.010 0.000 0.769 52 S HN 0.057 nan 8.310 nan 0.000 0.533 53 Q N 1.481 121.287 119.800 0.010 0.000 2.204 53 Q HA 0.458 4.785 4.340 -0.021 0.000 0.254 53 Q C -1.122 174.883 176.000 0.009 0.000 0.981 53 Q CA -0.275 55.534 55.803 0.009 0.000 0.897 53 Q CB 0.971 29.715 28.738 0.010 0.000 1.273 53 Q HN 0.492 nan 8.270 nan 0.000 0.464 54 N N 1.417 120.121 118.700 0.008 0.000 2.524 54 N HA 0.405 5.132 4.740 -0.021 0.000 0.261 54 N C -2.286 173.228 175.510 0.007 0.000 0.998 54 N CA -1.027 52.028 53.050 0.007 0.000 0.915 54 N CB 1.214 39.704 38.487 0.006 0.000 1.187 54 N HN 0.241 nan 8.380 nan 0.000 0.507 55 P HA 0.300 nan 4.420 nan 0.000 0.277 55 P C -2.704 174.602 177.300 0.010 0.000 1.276 55 P CA -1.267 61.838 63.100 0.008 0.000 0.788 55 P CB -0.138 31.566 31.700 0.007 0.000 1.114 56 P HA 0.036 nan 4.420 nan 0.000 0.264 56 P C -0.352 176.955 177.300 0.013 0.000 1.193 56 P CA 0.300 63.407 63.100 0.011 0.000 0.763 56 P CB 0.193 31.901 31.700 0.012 0.000 0.810 57 Q N 1.315 121.123 119.800 0.013 0.000 2.354 57 Q HA 0.157 4.484 4.340 -0.021 0.000 0.244 57 Q C 0.582 176.590 176.000 0.013 0.000 0.969 57 Q CA 0.015 55.826 55.803 0.014 0.000 0.885 57 Q CB 0.712 29.459 28.738 0.014 0.000 1.241 57 Q HN 0.387 nan 8.270 nan 0.000 0.461 58 S N 1.065 116.774 115.700 0.015 0.000 2.562 58 S HA 0.034 4.491 4.470 -0.021 0.000 0.281 58 S C 0.504 175.104 174.600 0.001 0.000 1.333 58 S CA -0.115 58.090 58.200 0.008 0.000 1.052 58 S CB 0.370 63.580 63.200 0.017 0.000 0.884 58 S HN 0.445 nan 8.310 nan 0.000 0.506 59 K N 2.913 123.308 120.400 -0.009 0.000 2.437 59 K HA 0.220 4.527 4.320 -0.021 0.000 0.198 59 K C 1.113 177.705 176.600 -0.013 0.000 1.024 59 K CA 0.419 56.704 56.287 -0.004 0.000 1.148 59 K CB -0.064 32.436 32.500 -0.000 0.000 0.860 59 K HN 0.973 nan 8.250 nan 0.000 0.515 60 G N 1.923 110.704 108.800 -0.031 0.000 2.160 60 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.244 60 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.244 60 G C 0.129 174.972 174.900 -0.096 0.000 1.022 60 G CA 0.192 45.258 45.100 -0.056 0.000 0.741 60 G HN 0.461 nan 8.290 nan 0.000 0.508 61 C N -2.065 117.157 119.300 -0.130 0.000 3.306 61 C HA 0.915 5.362 4.460 -0.021 0.000 0.335 61 C C 0.378 175.192 174.990 -0.293 0.000 1.382 61 C CA -0.700 58.156 59.018 -0.271 0.000 1.254 61 C CB 1.412 28.978 27.740 -0.290 0.000 1.555 61 C HN 1.970 nan 8.230 nan 0.000 0.463 62 C N -0.572 118.464 119.300 -0.440 0.000 3.332 62 C HA 0.895 5.342 4.460 -0.021 0.000 0.329 62 C C -1.678 173.080 174.990 -0.388 0.000 1.434 62 C CA -0.529 58.302 59.018 -0.313 0.000 1.314 62 C CB 0.763 28.463 27.740 -0.067 0.000 1.664 62 C HN 0.921 nan 8.230 nan 0.000 0.457 63 F N 1.065 120.994 119.950 -0.035 0.000 2.458 63 F HA 0.744 5.257 4.527 -0.023 0.000 0.336 63 F C 0.183 175.942 175.800 -0.069 0.000 1.114 63 F CA -0.949 57.036 58.000 -0.026 0.000 0.987 63 F CB 1.956 40.973 39.000 0.029 0.000 1.130 63 F HN 0.727 nan 8.300 nan 0.000 0.458 64 V N 3.271 123.233 119.914 0.081 0.000 2.577 64 V HA 0.637 4.744 4.120 -0.021 0.000 0.303 64 V C -0.865 175.109 176.094 -0.198 0.000 1.042 64 V CA -0.121 62.086 62.300 -0.155 0.000 0.872 64 V CB 1.977 33.533 31.823 -0.444 0.000 0.998 64 V HN 0.763 nan 8.190 nan 0.000 0.423 65 T N 8.042 122.473 114.554 -0.205 0.000 2.771 65 T HA 0.615 4.952 4.350 -0.021 0.000 0.281 65 T C -0.608 173.950 174.700 -0.236 0.000 0.982 65 T CA 0.106 62.135 62.100 -0.119 0.000 0.978 65 T CB 0.662 69.530 68.868 0.000 0.000 0.930 65 T HN 0.465 nan 8.240 nan 0.000 0.447 66 F N 0.853 120.787 119.950 -0.027 0.000 2.378 66 F HA 0.358 4.867 4.527 -0.029 0.000 0.325 66 F C 1.115 176.902 175.800 -0.021 0.000 1.097 66 F CA -0.899 57.116 58.000 0.026 0.000 1.079 66 F CB 0.704 39.741 39.000 0.061 0.000 1.240 66 F HN 0.611 nan 8.300 nan 0.000 0.519 67 Y N -0.325 120.126 120.300 0.252 0.000 2.439 67 Y HA -0.033 4.529 4.550 0.020 0.000 0.292 67 Y C 1.372 177.329 175.900 0.095 0.000 1.130 67 Y CA 0.928 59.101 58.100 0.121 0.000 1.254 67 Y CB -0.164 38.358 38.460 0.103 0.000 1.000 67 Y HN 0.526 nan 8.280 nan 0.000 0.554 68 T N -3.326 111.390 114.554 0.271 0.000 2.906 68 T HA 0.388 4.725 4.350 -0.021 0.000 0.295 68 T C 0.583 175.323 174.700 0.065 0.000 1.061 68 T CA -1.015 61.167 62.100 0.137 0.000 1.000 68 T CB 2.159 71.092 68.868 0.108 0.000 1.103 68 T HN 0.046 nan 8.240 nan 0.000 0.486 69 R N 0.658 121.169 120.500 0.019 0.000 2.148 69 R HA 0.049 4.376 4.340 -0.021 0.000 0.223 69 R C 2.238 178.494 176.300 -0.074 0.000 1.088 69 R CA 0.745 56.829 56.100 -0.028 0.000 0.985 69 R CB -0.190 30.099 30.300 -0.019 0.000 0.880 69 R HN 0.698 nan 8.270 nan 0.000 0.451 70 K N 1.378 121.750 120.400 -0.047 0.000 2.009 70 K HA -0.151 4.157 4.320 -0.021 0.000 0.210 70 K C 2.116 178.645 176.600 -0.118 0.000 1.049 70 K CA 1.597 57.850 56.287 -0.056 0.000 0.929 70 K CB -0.122 32.369 32.500 -0.015 0.000 0.714 70 K HN 0.133 nan 8.250 nan 0.000 0.440 71 A N 0.955 123.690 122.820 -0.142 0.000 1.902 71 A HA -0.116 4.191 4.320 -0.021 0.000 0.217 71 A C 2.329 179.475 177.584 -0.731 0.000 1.181 71 A CA 1.971 53.844 52.037 -0.274 0.000 0.623 71 A CB -0.861 18.071 19.000 -0.113 0.000 0.818 71 A HN 0.511 nan 8.150 nan 0.000 0.443 72 A N -0.620 121.680 122.820 -0.866 0.000 1.902 72 A HA -0.028 4.279 4.320 -0.021 0.000 0.217 72 A C 2.073 179.386 177.584 -0.452 0.000 1.181 72 A CA 1.621 53.106 52.037 -0.919 0.000 0.623 72 A CB -0.475 18.319 19.000 -0.344 0.000 0.818 72 A HN 0.388 nan 8.150 nan 0.000 0.443 73 L N 0.064 121.119 121.223 -0.281 0.000 1.994 73 L HA -0.157 4.170 4.340 -0.021 0.000 0.208 73 L C 2.443 179.202 176.870 -0.186 0.000 1.071 73 L CA 2.100 56.833 54.840 -0.180 0.000 0.745 73 L CB -1.676 40.315 42.059 -0.115 0.000 0.892 73 L HN 0.529 nan 8.230 nan 0.000 0.431 74 E N -0.483 119.609 120.200 -0.180 0.000 2.097 74 E HA -0.255 4.083 4.350 -0.021 0.000 0.196 74 E C 2.138 178.575 176.600 -0.271 0.000 1.000 74 E CA 1.409 57.737 56.400 -0.120 0.000 0.804 74 E CB -0.064 29.636 29.700 0.001 0.000 0.740 74 E HN 0.513 nan 8.360 nan 0.000 0.454 75 A N 1.295 123.848 122.820 -0.445 0.000 1.873 75 A HA -0.271 4.037 4.320 -0.021 0.000 0.215 75 A C 2.161 179.528 177.584 -0.363 0.000 1.186 75 A CA 1.732 53.353 52.037 -0.692 0.000 0.616 75 A CB -0.620 18.123 19.000 -0.428 0.000 0.823 75 A HN 0.266 nan 8.150 nan 0.000 0.442 76 Q N -0.086 119.581 119.800 -0.221 0.000 2.061 76 Q HA -0.248 4.079 4.340 -0.021 0.000 0.204 76 Q C 1.833 177.801 176.000 -0.053 0.000 0.984 76 Q CA 1.990 57.736 55.803 -0.094 0.000 0.846 76 Q CB -0.254 28.423 28.738 -0.103 0.000 0.902 76 Q HN 0.663 nan 8.270 nan 0.000 0.421 77 N N 0.418 119.066 118.700 -0.087 0.000 2.043 77 N HA -0.192 4.535 4.740 -0.021 0.000 0.193 77 N C 1.703 177.197 175.510 -0.026 0.000 1.037 77 N CA 1.700 54.725 53.050 -0.040 0.000 0.851 77 N CB -0.532 37.930 38.487 -0.041 0.000 1.027 77 N HN 0.421 nan 8.380 nan 0.000 0.422 78 A N 0.380 123.145 122.820 -0.092 0.000 2.067 78 A HA 0.009 4.317 4.320 -0.021 0.000 0.219 78 A C 2.210 179.788 177.584 -0.009 0.000 1.158 78 A CA 0.961 52.969 52.037 -0.048 0.000 0.661 78 A CB -0.197 18.747 19.000 -0.093 0.000 0.801 78 A HN 0.220 nan 8.150 nan 0.000 0.452 79 L N -3.017 118.193 121.223 -0.020 0.000 2.588 79 L HA 0.175 4.502 4.340 -0.021 0.000 0.194 79 L C 0.991 177.901 176.870 0.067 0.000 1.070 79 L CA -0.191 54.674 54.840 0.042 0.000 0.852 79 L CB -0.442 41.664 42.059 0.078 0.000 1.199 79 L HN 0.457 nan 8.230 nan 0.000 0.486 80 H N 1.913 120.986 119.070 0.005 0.000 3.187 80 H HA -0.070 4.472 4.556 -0.022 0.000 0.286 80 H C 0.499 175.838 175.328 0.019 0.000 0.944 80 H CA 0.930 56.990 56.048 0.018 0.000 1.429 80 H CB -0.211 29.560 29.762 0.015 0.000 1.483 80 H HN 0.209 nan 8.280 nan 0.000 0.555 81 N N 2.649 121.132 118.700 -0.362 0.000 2.815 81 N HA -0.249 4.478 4.740 -0.021 0.000 0.247 81 N C 0.275 175.751 175.510 -0.057 0.000 1.030 81 N CA 0.856 53.782 53.050 -0.205 0.000 0.881 81 N CB -0.347 38.045 38.487 -0.159 0.000 1.134 81 N HN 0.532 nan 8.380 nan 0.000 0.582 82 M N -0.192 119.394 119.600 -0.024 0.000 2.730 82 M HA 0.178 4.645 4.480 -0.021 0.000 0.258 82 M C 0.741 177.046 176.300 0.008 0.000 1.279 82 M CA 0.979 56.285 55.300 0.010 0.000 1.183 82 M CB -0.107 32.513 32.600 0.033 0.000 1.291 82 M HN 0.070 nan 8.290 nan 0.000 0.518 83 K N 1.110 121.511 120.400 0.001 0.000 2.324 83 K HA 0.554 4.861 4.320 -0.021 0.000 0.253 83 K C -1.538 175.041 176.600 -0.035 0.000 0.932 83 K CA -0.288 55.999 56.287 -0.001 0.000 0.799 83 K CB 2.622 35.138 32.500 0.026 0.000 1.154 83 K HN -0.155 nan 8.250 nan 0.000 0.425 84 V N 5.203 125.091 119.914 -0.044 0.000 2.384 84 V HA 0.271 4.378 4.120 -0.021 0.000 0.287 84 V C -0.228 175.800 176.094 -0.109 0.000 1.020 84 V CA -1.051 61.202 62.300 -0.079 0.000 0.850 84 V CB 1.136 32.917 31.823 -0.070 0.000 0.987 84 V HN 0.685 nan 8.190 nan 0.000 0.436 85 L N 7.494 128.607 121.223 -0.184 0.000 2.452 85 L HA 0.412 4.740 4.340 -0.021 0.000 0.267 85 L C -2.061 174.688 176.870 -0.202 0.000 1.188 85 L CA -2.021 52.663 54.840 -0.261 0.000 0.821 85 L CB 0.137 41.880 42.059 -0.528 0.000 1.102 85 L HN 0.414 nan 8.230 nan 0.000 0.470 86 P HA 0.157 nan 4.420 nan 0.000 0.261 86 P C 0.692 177.922 177.300 -0.115 0.000 1.183 86 P CA 0.925 63.994 63.100 -0.051 0.000 0.761 86 P CB 0.422 32.169 31.700 0.077 0.000 0.785 87 G N 1.824 110.535 108.800 -0.149 0.000 2.205 87 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.261 87 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.261 87 G C 0.297 174.962 174.900 -0.390 0.000 0.980 87 G CA -0.201 44.771 45.100 -0.214 0.000 0.632 87 G HN 0.383 nan 8.290 nan 0.000 0.533 88 M N -0.544 118.842 119.600 -0.357 0.000 2.197 88 M HA 0.475 4.942 4.480 -0.021 0.000 0.305 88 M C 1.187 177.162 176.300 -0.542 0.000 1.162 88 M CA 0.269 55.336 55.300 -0.388 0.000 1.099 88 M CB 0.397 32.848 32.600 -0.248 0.000 1.430 88 M HN 0.252 nan 8.290 nan 0.000 0.481 89 H N -1.464 117.456 119.070 -0.251 0.000 2.893 89 H HA 0.276 4.820 4.556 -0.021 0.000 0.270 89 H C -0.693 174.186 175.328 -0.748 0.000 1.095 89 H CA -0.076 55.697 56.048 -0.457 0.000 1.186 89 H CB 0.517 29.962 29.762 -0.528 0.000 1.562 89 H HN 0.411 nan 8.280 nan 0.000 0.536 90 H N -0.921 118.162 119.070 0.021 0.000 2.980 90 H HA 0.265 4.808 4.556 -0.022 0.000 0.367 90 H C -2.758 172.536 175.328 -0.058 0.000 1.206 90 H CA -2.214 53.827 56.048 -0.011 0.000 1.126 90 H CB 1.674 31.435 29.762 -0.002 0.000 1.838 90 H HN 0.002 nan 8.280 nan 0.000 0.552 91 P HA 0.175 nan 4.420 nan 0.000 0.276 91 P C 0.476 177.741 177.300 -0.058 0.000 1.244 91 P CA -0.524 62.557 63.100 -0.031 0.000 0.801 91 P CB 0.848 32.514 31.700 -0.056 0.000 1.006 92 I N 1.706 122.234 120.570 -0.070 0.000 2.996 92 I HA -0.140 4.017 4.170 -0.021 0.000 0.311 92 I C 0.880 176.949 176.117 -0.081 0.000 1.219 92 I CA 0.852 62.120 61.300 -0.053 0.000 1.452 92 I CB 0.024 38.022 38.000 -0.003 0.000 1.319 92 I HN 0.180 nan 8.210 nan 0.000 0.564 93 Q N 7.889 127.687 119.800 -0.003 0.000 2.314 93 Q HA 0.557 4.884 4.340 -0.021 0.000 0.259 93 Q C -0.612 175.553 176.000 0.275 0.000 0.951 93 Q CA -0.208 55.664 55.803 0.115 0.000 0.909 93 Q CB 2.152 31.002 28.738 0.186 0.000 1.236 93 Q HN 0.600 nan 8.270 nan 0.000 0.444 94 M N 3.548 123.466 119.600 0.530 0.000 2.271 94 M HA 0.454 4.921 4.480 -0.021 0.000 0.285 94 M C -1.718 174.694 176.300 0.187 0.000 1.059 94 M CA -0.330 55.146 55.300 0.294 0.000 0.940 94 M CB 1.778 34.494 32.600 0.192 0.000 1.636 94 M HN 0.604 nan 8.290 nan 0.000 0.460 95 K N 3.502 124.012 120.400 0.183 0.000 2.642 95 K HA 0.594 4.902 4.320 -0.021 0.000 0.290 95 K C -3.408 173.271 176.600 0.131 0.000 1.006 95 K CA -1.642 54.694 56.287 0.082 0.000 0.869 95 K CB 0.910 33.434 32.500 0.040 0.000 1.499 95 K HN 0.251 nan 8.250 nan 0.000 0.403 96 P HA -0.028 nan 4.420 nan 0.000 0.261 96 P C -0.659 176.696 177.300 0.092 0.000 1.183 96 P CA 0.415 63.550 63.100 0.058 0.000 0.761 96 P CB 0.403 32.109 31.700 0.010 0.000 0.785 97 A N 3.844 126.733 122.820 0.115 0.000 2.445 97 A HA 0.056 4.363 4.320 -0.021 0.000 0.242 97 A C 1.281 178.869 177.584 0.006 0.000 1.075 97 A CA -0.113 52.005 52.037 0.135 0.000 0.777 97 A CB 0.043 19.044 19.000 0.003 0.000 1.013 97 A HN 0.510 nan 8.150 nan 0.000 0.493 98 D N 1.222 121.626 120.400 0.006 0.000 2.104 98 D HA -0.128 4.499 4.640 -0.021 0.000 0.194 98 D C 1.626 177.897 176.300 -0.048 0.000 0.994 98 D CA 1.687 55.670 54.000 -0.027 0.000 0.830 98 D CB -0.999 39.783 40.800 -0.030 0.000 0.959 98 D HN 0.865 nan 8.370 nan 0.000 0.452 99 S N 0.000 115.654 115.700 -0.077 0.000 2.498 99 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 99 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 99 S CB 0.000 63.090 63.200 -0.183 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517