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 1vqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYIDLGNE YPVLVKFTLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 I N 3.332 123.927 120.570 0.043 0.000 2.371 2 I HA 0.130 nan 4.170 nan 0.000 0.290 2 I C -1.184 174.955 176.117 0.037 0.000 1.028 2 I CA -0.194 61.131 61.300 0.042 0.000 1.345 2 I CB 0.578 38.609 38.000 0.051 0.000 1.407 2 I HN 0.441 8.683 8.210 0.054 0.000 0.501 3 K N 7.424 127.847 120.400 0.038 0.000 2.262 3 K HA 0.409 nan 4.320 nan 0.000 0.282 3 K C -1.692 174.942 176.600 0.057 0.000 1.066 3 K CA -0.405 55.908 56.287 0.043 0.000 0.901 3 K CB 0.702 33.225 32.500 0.038 0.000 1.089 3 K HN 0.213 8.486 8.250 0.037 0.000 0.476 4 V N 6.805 126.759 119.914 0.067 0.000 2.555 4 V HA 0.673 nan 4.120 nan 0.000 0.302 4 V C -2.019 174.167 176.094 0.153 0.000 1.038 4 V CA -1.529 60.819 62.300 0.080 0.000 0.887 4 V CB 2.530 34.349 31.823 -0.006 0.000 0.991 4 V HN 0.701 8.934 8.190 0.071 0.000 0.434 5 E N 5.570 125.881 120.200 0.185 0.000 2.234 5 E HA 0.767 nan 4.350 nan 0.000 0.266 5 E C -1.700 175.061 176.600 0.268 0.000 0.877 5 E CA -2.096 54.438 56.400 0.223 0.000 0.758 5 E CB 3.931 33.735 29.700 0.173 0.000 1.170 5 E HN 0.875 9.350 8.360 0.191 0.000 0.415 6 I N 7.076 127.826 120.570 0.300 0.000 2.304 6 I HA 0.326 nan 4.170 nan 0.000 0.291 6 I C -0.514 175.744 176.117 0.235 0.000 1.018 6 I CA -1.964 59.500 61.300 0.273 0.000 1.260 6 I CB -0.765 37.421 38.000 0.309 0.000 1.390 6 I HN 0.708 9.138 8.210 0.366 0.000 0.475 7 K N 8.085 128.626 120.400 0.236 0.000 2.138 7 K HA 0.195 nan 4.320 nan 0.000 0.251 7 K C -0.481 176.202 176.600 0.137 0.000 1.015 7 K CA -2.327 54.068 56.287 0.180 0.000 0.917 7 K CB -1.248 31.380 32.500 0.213 0.000 1.021 7 K HN 0.291 9.090 8.250 0.280 -0.381 0.485 8 P HA -0.185 nan 4.420 nan 0.000 0.217 8 P C 1.363 178.704 177.300 0.070 0.000 1.148 8 P CA 2.719 65.865 63.100 0.077 0.000 0.828 8 P CB 0.089 31.822 31.700 0.055 0.000 0.783 9 S N -5.789 109.956 115.700 0.076 0.000 2.561 9 S HA -0.134 nan 4.470 nan 0.000 0.225 9 S C 0.965 175.601 174.600 0.059 0.000 0.977 9 S CA 1.725 59.962 58.200 0.062 0.000 0.926 9 S CB -0.609 62.632 63.200 0.068 0.000 0.769 9 S HN -0.033 8.309 8.310 0.089 0.021 0.533 10 Q N -0.124 119.725 119.800 0.082 0.000 2.179 10 Q HA 0.237 nan 4.340 nan 0.000 0.213 10 Q C -0.196 175.850 176.000 0.076 0.000 0.833 10 Q CA -0.613 55.232 55.803 0.071 0.000 0.990 10 Q CB 0.529 29.326 28.738 0.098 0.000 1.132 10 Q HN -0.412 7.730 8.270 0.103 0.190 0.493 11 A N -0.686 122.176 122.820 0.071 0.000 2.264 11 A HA -0.141 nan 4.320 nan 0.000 0.207 11 A C -0.613 176.990 177.584 0.032 0.000 1.196 11 A CA 1.367 53.448 52.037 0.074 0.000 0.778 11 A CB -0.015 19.022 19.000 0.061 0.000 0.779 11 A HN -0.658 7.454 8.150 0.063 0.076 0.483 12 Q N -4.283 115.513 119.800 -0.006 0.000 2.484 12 Q HA 0.278 nan 4.340 nan 0.000 0.285 12 Q C -2.042 173.928 176.000 -0.050 0.000 1.097 12 Q CA -1.470 54.273 55.803 -0.101 0.000 0.802 12 Q CB 3.679 32.326 28.738 -0.152 0.000 1.444 12 Q HN -0.599 7.582 8.270 0.005 0.092 0.429 13 F N -2.602 117.315 119.950 -0.055 0.000 2.575 13 F HA 0.871 nan 4.527 nan 0.000 0.330 13 F C -0.684 175.076 175.800 -0.067 0.000 1.056 13 F CA -2.452 55.497 58.000 -0.085 0.000 0.964 13 F CB 1.953 40.895 39.000 -0.097 0.000 1.258 13 F HN -0.004 7.890 8.300 -0.677 0.000 0.484 14 T N -3.232 111.450 114.554 0.214 0.000 2.942 14 T HA 0.323 nan 4.350 nan 0.000 0.289 14 T C -1.421 173.417 174.700 0.231 0.000 1.044 14 T CA -1.474 60.716 62.100 0.150 0.000 1.023 14 T CB 2.520 71.414 68.868 0.043 0.000 1.123 14 T HN 0.457 8.799 8.240 0.170 0.000 0.512 15 T N 2.221 116.872 114.554 0.162 0.000 2.824 15 T HA 0.664 nan 4.350 nan 0.000 0.282 15 T C -1.062 173.671 174.700 0.055 0.000 0.993 15 T CA -0.413 61.757 62.100 0.116 0.000 0.967 15 T CB 1.020 69.970 68.868 0.137 0.000 0.960 15 T HN 0.013 8.319 8.240 0.112 0.000 0.441 16 R N 5.095 125.622 120.500 0.046 0.000 2.732 16 R HA 0.502 nan 4.340 nan 0.000 0.278 16 R C -1.315 174.994 176.300 0.014 0.000 0.976 16 R CA -1.673 54.449 56.100 0.037 0.000 0.963 16 R CB 2.661 33.000 30.300 0.066 0.000 1.150 16 R HN 0.729 9.029 8.270 0.051 0.000 0.478 17 S N 0.158 115.812 115.700 -0.076 0.000 2.661 17 S HA 0.679 nan 4.470 nan 0.000 0.285 17 S C -0.913 173.391 174.600 -0.493 0.000 1.138 17 S CA -0.924 57.095 58.200 -0.301 0.000 0.855 17 S CB 2.859 65.931 63.200 -0.213 0.000 1.136 17 S HN 0.139 8.418 8.310 -0.052 0.000 0.484 18 G N -0.244 107.980 108.800 -0.961 0.000 2.348 18 G HA2 0.137 nan 3.960 nan 0.000 0.296 18 G HA3 0.137 nan 3.960 nan 0.000 0.296 18 G C -3.247 171.253 174.900 -0.667 0.000 1.258 18 G CA 0.974 45.645 45.100 -0.716 0.000 0.868 18 G HN -0.078 7.553 8.290 -1.097 0.000 0.488 19 V N 0.182 120.006 119.914 -0.149 0.000 2.638 19 V HA 0.501 nan 4.120 nan 0.000 0.306 19 V C -0.277 175.949 176.094 0.221 0.000 1.052 19 V CA -2.094 60.233 62.300 0.045 0.000 0.885 19 V CB 3.017 34.839 31.823 -0.003 0.000 0.999 19 V HN 0.199 8.375 8.190 -0.023 0.000 0.424 20 S N 6.848 122.690 115.700 0.237 0.000 2.596 20 S HA 0.075 nan 4.470 nan 0.000 0.260 20 S C 1.464 176.112 174.600 0.079 0.000 1.336 20 S CA 0.396 58.684 58.200 0.147 0.000 0.993 20 S CB 1.262 64.521 63.200 0.098 0.000 0.923 20 S HN 0.613 9.066 8.310 0.238 0.000 0.567 21 R N 1.380 121.908 120.500 0.046 0.000 2.139 21 R HA -0.142 nan 4.340 nan 0.000 0.243 21 R C 0.810 177.124 176.300 0.024 0.000 1.145 21 R CA 2.391 58.509 56.100 0.029 0.000 0.976 21 R CB -0.816 29.493 30.300 0.015 0.000 0.866 21 R HN 0.628 8.919 8.270 0.035 0.000 0.449 22 Q N -2.295 117.520 119.800 0.024 0.000 2.201 22 Q HA 0.111 nan 4.340 nan 0.000 0.236 22 Q C 0.368 176.381 176.000 0.021 0.000 0.857 22 Q CA -1.284 54.531 55.803 0.019 0.000 1.025 22 Q CB -0.187 28.559 28.738 0.013 0.000 1.124 22 Q HN -0.380 7.882 8.270 0.027 0.024 0.473 23 G N -0.011 108.807 108.800 0.029 0.000 2.217 23 G HA2 -0.470 nan 3.960 nan 0.000 0.246 23 G HA3 -0.470 nan 3.960 nan 0.000 0.246 23 G C -0.451 174.466 174.900 0.028 0.000 0.990 23 G CA -0.395 44.719 45.100 0.024 0.000 0.627 23 G HN -0.014 8.136 8.290 0.036 0.162 0.522 24 K N 3.247 123.672 120.400 0.042 0.000 2.368 24 K HA 0.318 nan 4.320 nan 0.000 0.282 24 K C -2.092 174.546 176.600 0.063 0.000 1.035 24 K CA -2.255 54.060 56.287 0.046 0.000 0.973 24 K CB 0.563 33.094 32.500 0.051 0.000 0.957 24 K HN -0.507 7.770 8.250 0.045 0.000 0.474 25 P HA 0.116 nan 4.420 nan 0.000 0.269 25 P C -1.655 175.676 177.300 0.051 0.000 1.209 25 P CA 0.450 63.538 63.100 -0.019 0.000 0.776 25 P CB 0.073 31.746 31.700 -0.045 0.000 0.876 26 Y N 0.563 120.855 120.300 -0.013 0.000 2.588 26 Y HA 0.319 nan 4.550 nan 0.000 0.343 26 Y C -2.233 173.655 175.900 -0.020 0.000 1.065 26 Y CA -2.285 55.804 58.100 -0.018 0.000 1.038 26 Y CB 2.516 40.965 38.460 -0.018 0.000 1.297 26 Y HN 0.491 8.537 8.280 -0.389 0.000 0.467 27 S N 0.139 115.938 115.700 0.164 0.000 2.547 27 S HA 0.722 nan 4.470 nan 0.000 0.281 27 S C -1.746 172.939 174.600 0.141 0.000 1.118 27 S CA -0.350 57.904 58.200 0.090 0.000 0.947 27 S CB 2.332 65.536 63.200 0.006 0.000 1.053 27 S HN 0.134 8.562 8.310 0.198 0.000 0.482 28 L N 4.339 125.636 121.223 0.122 0.000 2.381 28 L HA 0.329 nan 4.340 nan 0.000 0.274 28 L C -1.862 174.988 176.870 -0.033 0.000 0.988 28 L CA -0.785 54.080 54.840 0.042 0.000 0.824 28 L CB 3.284 45.386 42.059 0.071 0.000 1.263 28 L HN 0.882 9.186 8.230 0.123 0.000 0.410 29 N N 3.956 122.569 118.700 -0.145 0.000 2.419 29 N HA 0.378 nan 4.740 nan 0.000 0.277 29 N C -1.611 173.786 175.510 -0.188 0.000 1.006 29 N CA -0.165 52.733 53.050 -0.252 0.000 0.923 29 N CB 1.645 39.691 38.487 -0.736 0.000 1.140 29 N HN 0.502 8.787 8.380 -0.158 0.000 0.488 30 E N 3.058 123.197 120.200 -0.100 0.000 2.238 30 E HA 0.647 nan 4.350 nan 0.000 0.267 30 E C -2.371 174.112 176.600 -0.194 0.000 0.887 30 E CA -1.298 55.003 56.400 -0.165 0.000 0.769 30 E CB 3.760 33.399 29.700 -0.102 0.000 1.187 30 E HN 0.623 8.981 8.360 -0.002 0.000 0.416 31 Q N 3.003 122.505 119.800 -0.497 0.000 2.451 31 Q HA 0.728 nan 4.340 nan 0.000 0.281 31 Q C -2.212 173.435 176.000 -0.588 0.000 1.099 31 Q CA -1.400 54.110 55.803 -0.489 0.000 0.806 31 Q CB 4.289 32.723 28.738 -0.508 0.000 1.419 31 Q HN 0.537 8.356 8.270 -0.751 0.000 0.427 32 L N 1.009 122.082 121.223 -0.250 0.000 2.334 32 L HA 0.785 nan 4.340 nan 0.000 0.272 32 L C -0.882 176.004 176.870 0.027 0.000 1.020 32 L CA -1.363 53.403 54.840 -0.124 0.000 0.812 32 L CB 2.683 44.669 42.059 -0.123 0.000 1.264 32 L HN 0.331 8.468 8.230 -0.155 0.000 0.439 33 C N -2.380 116.949 119.300 0.048 0.000 3.332 33 C HA 0.698 nan 4.460 nan 0.000 0.329 33 C C -2.329 172.594 174.990 -0.112 0.000 1.434 33 C CA -2.515 56.552 59.018 0.081 0.000 1.314 33 C CB 3.027 30.902 27.740 0.226 0.000 1.664 33 C HN 0.396 8.625 8.230 -0.002 0.000 0.457 34 Y N -2.009 118.351 120.300 0.100 0.000 2.352 34 Y HA 0.759 nan 4.550 nan 0.000 0.339 34 Y C -1.126 174.813 175.900 0.065 0.000 0.992 34 Y CA -1.287 56.860 58.100 0.080 0.000 1.100 34 Y CB 2.850 41.356 38.460 0.076 0.000 1.192 34 Y HN 0.408 8.861 8.280 0.289 0.000 0.458 35 I N 2.593 123.286 120.570 0.206 0.000 2.465 35 I HA 0.316 nan 4.170 nan 0.000 0.291 35 I C -1.852 174.340 176.117 0.126 0.000 1.014 35 I CA -1.438 59.938 61.300 0.127 0.000 1.093 35 I CB 3.589 41.630 38.000 0.068 0.000 1.267 35 I HN 0.713 9.046 8.210 0.205 0.000 0.431 36 D N 7.035 127.492 120.400 0.095 0.000 2.352 36 D HA 0.112 nan 4.640 nan 0.000 0.245 36 D C -0.448 175.885 176.300 0.055 0.000 1.224 36 D CA -0.429 53.615 54.000 0.074 0.000 0.879 36 D CB 0.060 40.892 40.800 0.053 0.000 1.057 36 D HN -0.083 8.337 8.370 0.085 0.000 0.491 37 L N 4.408 125.665 121.223 0.056 0.000 2.791 37 L HA 0.158 nan 4.340 nan 0.000 0.239 37 L C 0.722 177.609 176.870 0.027 0.000 1.203 37 L CA -0.593 54.273 54.840 0.042 0.000 1.002 37 L CB -0.406 41.681 42.059 0.048 0.000 1.295 37 L HN 0.008 8.279 8.230 0.069 0.000 0.504 38 G N -1.212 107.599 108.800 0.019 0.000 2.143 38 G HA2 -0.461 nan 3.960 nan 0.000 0.249 38 G HA3 -0.461 nan 3.960 nan 0.000 0.249 38 G C -0.429 174.466 174.900 -0.008 0.000 0.981 38 G CA 0.383 45.484 45.100 0.002 0.000 0.665 38 G HN -0.016 8.487 8.290 0.023 -0.200 0.528 39 N N -0.520 118.180 118.700 0.000 0.000 2.431 39 N HA 0.079 nan 4.740 nan 0.000 0.289 39 N C 0.024 175.498 175.510 -0.060 0.000 1.277 39 N CA -0.531 52.514 53.050 -0.009 0.000 0.972 39 N CB 1.007 39.509 38.487 0.025 0.000 1.143 39 N HN -0.256 8.085 8.380 0.017 0.049 0.578 40 E N -1.425 118.718 120.200 -0.095 0.000 2.204 40 E HA -0.110 nan 4.350 nan 0.000 0.194 40 E C -1.093 175.177 176.600 -0.549 0.000 0.989 40 E CA 2.017 58.249 56.400 -0.281 0.000 0.824 40 E CB 0.214 29.768 29.700 -0.244 0.000 0.756 40 E HN 0.384 8.719 8.360 -0.043 0.000 0.477 41 Y N -2.839 117.471 120.300 0.016 0.000 2.553 41 Y HA 0.216 nan 4.550 nan 0.000 0.347 41 Y C -2.439 173.483 175.900 0.036 0.000 1.019 41 Y CA -3.373 54.733 58.100 0.009 0.000 1.032 41 Y CB 0.744 39.205 38.460 0.001 0.000 1.284 41 Y HN -0.739 7.565 8.280 0.040 0.000 0.466 42 P HA -0.059 nan 4.420 nan 0.000 0.266 42 P C -1.540 175.943 177.300 0.304 0.000 1.193 42 P CA -0.051 63.169 63.100 0.201 0.000 0.770 42 P CB 0.139 31.939 31.700 0.166 0.000 0.836 43 V N -2.065 118.011 119.914 0.270 0.000 2.732 43 V HA 0.387 nan 4.120 nan 0.000 0.310 43 V C -0.732 175.460 176.094 0.164 0.000 1.053 43 V CA -2.675 59.766 62.300 0.234 0.000 0.957 43 V CB 2.204 34.103 31.823 0.128 0.000 1.018 43 V HN 0.406 8.721 8.190 0.208 0.000 0.452 44 L N 3.105 124.338 121.223 0.016 0.000 2.410 44 L HA 0.380 nan 4.340 nan 0.000 0.273 44 L C -0.529 176.277 176.870 -0.106 0.000 1.144 44 L CA 0.776 55.465 54.840 -0.251 0.000 0.863 44 L CB 0.073 41.991 42.059 -0.234 0.000 1.140 44 L HN 0.082 8.365 8.230 0.088 0.000 0.463 45 V N 8.304 128.161 119.914 -0.095 0.000 2.709 45 V HA 0.328 nan 4.120 nan 0.000 0.308 45 V C -1.611 174.510 176.094 0.046 0.000 1.062 45 V CA -1.249 61.055 62.300 0.007 0.000 0.901 45 V CB 3.433 35.288 31.823 0.053 0.000 1.003 45 V HN 0.759 8.847 8.190 -0.170 0.000 0.425 46 K N 5.801 126.229 120.400 0.045 0.000 2.123 46 K HA 0.878 nan 4.320 nan 0.000 0.259 46 K C -0.487 176.191 176.600 0.130 0.000 0.960 46 K CA -0.519 55.776 56.287 0.013 0.000 0.872 46 K CB 1.607 34.085 32.500 -0.037 0.000 1.079 46 K HN 0.157 8.427 8.250 0.033 0.000 0.440 47 F N -1.575 118.361 119.950 -0.024 0.000 2.645 47 F HA 0.351 nan 4.527 nan 0.000 0.310 47 F C -2.442 173.351 175.800 -0.012 0.000 1.102 47 F CA -2.078 55.908 58.000 -0.024 0.000 0.952 47 F CB 2.001 40.980 39.000 -0.034 0.000 1.326 47 F HN 0.403 8.439 8.300 -0.440 0.000 0.456 48 T N 2.161 116.788 114.554 0.123 0.000 2.837 48 T HA 0.547 nan 4.350 nan 0.000 0.285 48 T C -0.739 174.030 174.700 0.115 0.000 0.984 48 T CA -0.439 61.671 62.100 0.016 0.000 1.049 48 T CB 0.650 69.521 68.868 0.004 0.000 0.947 48 T HN -0.026 8.333 8.240 0.198 0.000 0.472 49 L N 4.542 125.764 121.223 -0.002 0.000 2.418 49 L HA 0.068 nan 4.340 nan 0.000 0.265 49 L C -0.541 176.307 176.870 -0.037 0.000 1.143 49 L CA -0.102 54.745 54.840 0.012 0.000 0.809 49 L CB 0.942 42.914 42.059 -0.145 0.000 1.124 49 L HN 0.500 8.665 8.230 -0.109 0.000 0.456 50 D N -0.402 119.980 120.400 -0.029 0.000 2.357 50 D HA -0.026 nan 4.640 nan 0.000 0.242 50 D C -0.152 176.098 176.300 -0.083 0.000 1.153 50 D CA -0.212 53.761 54.000 -0.045 0.000 0.918 50 D CB 1.008 41.791 40.800 -0.028 0.000 1.181 50 D HN -0.193 8.176 8.370 -0.002 0.000 0.435 51 E N 0.132 120.292 120.200 -0.067 0.000 2.465 51 E HA -0.345 nan 4.350 nan 0.000 0.260 51 E C 0.922 177.477 176.600 -0.075 0.000 0.980 51 E CA 1.700 58.057 56.400 -0.072 0.000 0.927 51 E CB 0.254 29.928 29.700 -0.043 0.000 0.934 51 E HN 0.201 8.532 8.360 -0.049 0.000 0.459 52 G N 4.748 113.495 108.800 -0.088 0.000 2.155 52 G HA2 -0.507 nan 3.960 nan 0.000 0.257 52 G HA3 -0.507 nan 3.960 nan 0.000 0.257 52 G C -0.378 174.468 174.900 -0.090 0.000 0.983 52 G CA 0.163 45.219 45.100 -0.073 0.000 0.676 52 G HN 0.600 8.829 8.290 -0.103 0.000 0.528 53 Q N 0.949 120.669 119.800 -0.134 0.000 2.257 53 Q HA 0.316 nan 4.340 nan 0.000 0.255 53 Q C -1.703 174.191 176.000 -0.178 0.000 0.920 53 Q CA -2.878 52.831 55.803 -0.158 0.000 0.927 53 Q CB 1.077 29.706 28.738 -0.182 0.000 1.229 53 Q HN -0.496 7.632 8.270 -0.154 0.050 0.433 54 P HA 0.023 nan 4.420 nan 0.000 0.272 54 P C -1.853 175.405 177.300 -0.071 0.000 1.240 54 P CA -0.518 62.572 63.100 -0.015 0.000 0.791 54 P CB 0.959 32.666 31.700 0.012 0.000 0.978 55 A N -0.882 122.028 122.820 0.150 0.000 2.498 55 A HA -0.120 nan 4.320 nan 0.000 0.239 55 A C -0.049 177.558 177.584 0.038 0.000 1.068 55 A CA 0.203 52.330 52.037 0.150 0.000 0.766 55 A CB 0.294 19.447 19.000 0.255 0.000 1.003 55 A HN -0.049 8.297 8.150 0.326 0.000 0.497 56 Y N 0.848 121.212 120.300 0.106 0.000 2.597 56 Y HA -0.300 nan 4.550 nan 0.000 0.336 56 Y C 0.146 176.133 175.900 0.145 0.000 1.216 56 Y CA 1.354 59.495 58.100 0.068 0.000 1.463 56 Y CB 0.609 38.977 38.460 -0.154 0.000 1.303 56 Y HN -0.315 8.361 8.280 0.219 -0.264 0.576 57 A N 4.844 127.884 122.820 0.366 0.000 2.346 57 A HA 0.161 nan 4.320 nan 0.000 0.252 57 A C -2.582 175.203 177.584 0.334 0.000 1.089 57 A CA -1.588 50.618 52.037 0.282 0.000 0.797 57 A CB -1.066 18.066 19.000 0.219 0.000 1.047 57 A HN 0.212 8.606 8.150 0.406 0.000 0.494 58 P HA -0.128 nan 4.420 nan 0.000 0.265 58 P C -1.476 175.934 177.300 0.184 0.000 1.193 58 P CA 0.482 63.706 63.100 0.207 0.000 0.765 58 P CB 0.045 31.823 31.700 0.130 0.000 0.823 59 G N 0.963 109.872 108.800 0.182 0.000 2.356 59 G HA2 -0.119 nan 3.960 nan 0.000 0.288 59 G HA3 -0.119 nan 3.960 nan 0.000 0.288 59 G C -3.131 171.748 174.900 -0.035 0.000 1.302 59 G CA -0.332 44.773 45.100 0.008 0.000 0.887 59 G HN -0.011 8.425 8.290 0.243 0.000 0.521 60 L N 0.040 121.131 121.223 -0.220 0.000 2.307 60 L HA 0.743 nan 4.340 nan 0.000 0.282 60 L C -0.946 175.672 176.870 -0.420 0.000 1.051 60 L CA -0.167 54.571 54.840 -0.170 0.000 0.804 60 L CB 0.953 42.959 42.059 -0.088 0.000 1.197 60 L HN 0.078 8.169 8.230 -0.232 0.000 0.431 61 Y N 1.141 121.421 120.300 -0.033 0.000 2.609 61 Y HA 0.654 nan 4.550 nan 0.000 0.342 61 Y C -1.719 174.144 175.900 -0.061 0.000 1.058 61 Y CA -1.405 56.654 58.100 -0.069 0.000 1.055 61 Y CB 4.301 42.662 38.460 -0.164 0.000 1.292 61 Y HN 0.798 9.154 8.280 0.126 0.000 0.476 62 T N -0.272 114.351 114.554 0.116 0.000 2.888 62 T HA 0.613 nan 4.350 nan 0.000 0.288 62 T C -1.842 172.880 174.700 0.038 0.000 1.063 62 T CA -2.381 59.756 62.100 0.062 0.000 1.010 62 T CB 2.967 71.870 68.868 0.060 0.000 1.214 62 T HN 0.451 8.776 8.240 0.142 0.000 0.533 63 V N 2.631 122.566 119.914 0.036 0.000 2.465 63 V HA 0.314 nan 4.120 nan 0.000 0.279 63 V C -0.474 175.684 176.094 0.107 0.000 1.045 63 V CA -0.625 61.683 62.300 0.014 0.000 0.938 63 V CB -0.039 31.790 31.823 0.011 0.000 0.986 63 V HN 0.374 8.597 8.190 0.054 0.000 0.467 64 H N 6.809 125.867 119.070 -0.019 0.000 2.615 64 H HA 0.090 nan 4.556 nan 0.000 0.363 64 H C 1.358 176.737 175.328 0.084 0.000 1.148 64 H CA -0.212 55.854 56.048 0.031 0.000 1.401 64 H CB 3.225 32.993 29.762 0.010 0.000 1.461 64 H HN 0.336 8.573 8.280 0.105 0.107 0.588 65 L N 4.258 125.220 121.223 -0.435 0.000 2.187 65 L HA -0.220 nan 4.340 nan 0.000 0.213 65 L C 1.632 178.501 176.870 -0.000 0.000 1.100 65 L CA 2.401 57.178 54.840 -0.104 0.000 0.765 65 L CB 0.001 41.924 42.059 -0.227 0.000 0.904 65 L HN 0.595 8.277 8.230 -0.913 0.000 0.437 66 S N -1.188 114.434 115.700 -0.131 0.000 2.547 66 S HA -0.218 nan 4.470 nan 0.000 0.235 66 S C 2.150 176.737 174.600 -0.021 0.000 0.980 66 S CA 2.600 60.824 58.200 0.041 0.000 0.941 66 S CB -0.831 62.489 63.200 0.201 0.000 0.763 66 S HN -0.457 7.554 8.310 -0.454 0.027 0.532 67 S N 3.199 118.792 115.700 -0.177 0.000 2.474 67 S HA -0.144 nan 4.470 nan 0.000 0.235 67 S C -0.807 173.474 174.600 -0.532 0.000 0.997 67 S CA 3.122 61.057 58.200 -0.440 0.000 0.949 67 S CB 0.404 63.144 63.200 -0.767 0.000 0.766 67 S HN -0.316 7.732 8.310 -0.149 0.172 0.517 68 F N 0.217 120.157 119.950 -0.017 0.000 2.470 68 F HA 0.436 nan 4.527 nan 0.000 0.329 68 F C -0.873 174.921 175.800 -0.011 0.000 1.072 68 F CA -1.055 56.936 58.000 -0.015 0.000 0.989 68 F CB 2.508 41.492 39.000 -0.025 0.000 1.193 68 F HN -0.640 7.604 8.300 0.001 0.057 0.481 69 K N -1.806 118.699 120.400 0.175 0.000 2.533 69 K HA 0.442 nan 4.320 nan 0.000 0.272 69 K C -2.136 174.515 176.600 0.086 0.000 0.985 69 K CA -1.436 54.909 56.287 0.097 0.000 0.876 69 K CB 3.407 35.938 32.500 0.052 0.000 1.452 69 K HN 0.597 8.967 8.250 0.200 0.000 0.439 70 V N 1.480 121.426 119.914 0.053 0.000 2.461 70 V HA 0.375 nan 4.120 nan 0.000 0.275 70 V C 0.270 176.385 176.094 0.034 0.000 1.047 70 V CA -0.286 62.041 62.300 0.044 0.000 0.955 70 V CB -0.721 31.119 31.823 0.027 0.000 0.988 70 V HN 0.312 8.527 8.190 0.043 0.000 0.471 71 G N 5.748 114.577 108.800 0.048 0.000 2.588 71 G HA2 0.377 nan 3.960 nan 0.000 0.278 71 G HA3 0.377 nan 3.960 nan 0.000 0.278 71 G C 0.441 175.327 174.900 -0.023 0.000 1.307 71 G CA -0.841 44.279 45.100 0.033 0.000 1.016 71 G HN 0.390 8.721 8.290 0.068 0.000 0.503 72 Q N -0.833 118.892 119.800 -0.125 0.000 2.437 72 Q HA -0.212 nan 4.340 nan 0.000 0.210 72 Q C 0.684 176.431 176.000 -0.421 0.000 0.972 72 Q CA 2.632 58.252 55.803 -0.305 0.000 0.903 72 Q CB -0.240 28.224 28.738 -0.456 0.000 0.967 72 Q HN 0.683 8.892 8.270 -0.102 0.000 0.486 73 F N -1.456 118.497 119.950 0.005 0.000 2.664 73 F HA 0.225 nan 4.527 nan 0.000 0.303 73 F C 0.188 175.990 175.800 0.004 0.000 1.092 73 F CA -0.662 57.341 58.000 0.004 0.000 1.305 73 F CB -0.215 38.788 39.000 0.004 0.000 1.054 73 F HN -0.495 7.799 8.300 0.057 0.040 0.565 74 G N -0.583 108.285 108.800 0.114 0.000 2.157 74 G HA2 -0.352 nan 3.960 nan 0.000 0.248 74 G HA3 -0.352 nan 3.960 nan 0.000 0.248 74 G C -0.798 174.146 174.900 0.073 0.000 0.979 74 G CA -0.004 45.140 45.100 0.073 0.000 0.650 74 G HN -0.359 7.795 8.290 0.064 0.174 0.529 75 S N -0.791 114.969 115.700 0.101 0.000 2.681 75 S HA 0.207 nan 4.470 nan 0.000 0.299 75 S C -1.004 173.639 174.600 0.072 0.000 1.113 75 S CA -1.698 56.547 58.200 0.076 0.000 1.013 75 S CB 2.101 65.350 63.200 0.081 0.000 1.076 75 S HN -0.443 7.902 8.310 0.147 0.054 0.534 76 L N 1.294 122.550 121.223 0.055 0.000 2.397 76 L HA 0.348 nan 4.340 nan 0.000 0.271 76 L C -1.288 175.645 176.870 0.105 0.000 1.148 76 L CA 0.570 55.451 54.840 0.069 0.000 0.825 76 L CB 0.679 42.754 42.059 0.027 0.000 1.117 76 L HN 0.277 8.529 8.230 0.038 0.000 0.456 77 M N 5.283 124.966 119.600 0.139 0.000 2.631 77 M HA 0.258 nan 4.480 nan 0.000 0.288 77 M C -1.664 174.734 176.300 0.164 0.000 1.260 77 M CA -0.962 54.418 55.300 0.134 0.000 0.842 77 M CB 4.810 37.467 32.600 0.094 0.000 1.743 77 M HN 0.644 9.022 8.290 0.147 0.000 0.461 78 I N 0.729 121.356 120.570 0.095 0.000 2.371 78 I HA -0.031 nan 4.170 nan 0.000 0.290 78 I C -0.834 175.259 176.117 -0.039 0.000 1.028 78 I CA 0.658 61.939 61.300 -0.031 0.000 1.345 78 I CB 0.665 38.618 38.000 -0.079 0.000 1.407 78 I HN 0.068 8.332 8.210 0.090 0.000 0.501 79 D N 9.602 129.957 120.400 -0.076 0.000 2.146 79 D HA 0.024 nan 4.640 nan 0.000 0.209 79 D C -0.728 175.540 176.300 -0.055 0.000 0.973 79 D CA 1.424 55.396 54.000 -0.046 0.000 0.860 79 D CB 1.342 42.120 40.800 -0.036 0.000 1.015 79 D HN 0.574 8.769 8.370 -0.122 0.102 0.465 80 R N -2.314 118.133 120.500 -0.088 0.000 2.566 80 R HA 0.162 nan 4.340 nan 0.000 0.271 80 R C -2.231 173.998 176.300 -0.118 0.000 1.071 80 R CA -0.631 55.436 56.100 -0.056 0.000 0.915 80 R CB 1.888 32.179 30.300 -0.014 0.000 1.228 80 R HN -0.788 7.403 8.270 -0.132 0.000 0.449 81 L N 4.859 126.009 121.223 -0.121 0.000 2.530 81 L HA -0.006 nan 4.340 nan 0.000 0.273 81 L C -0.922 175.788 176.870 -0.266 0.000 1.141 81 L CA 0.313 54.995 54.840 -0.262 0.000 0.905 81 L CB 0.064 41.910 42.059 -0.355 0.000 1.202 81 L HN 0.379 8.585 8.230 -0.040 0.000 0.473 82 R N 5.808 126.183 120.500 -0.209 0.000 2.445 82 R HA 0.554 nan 4.340 nan 0.000 0.308 82 R C -1.415 174.800 176.300 -0.142 0.000 0.961 82 R CA -1.473 54.573 56.100 -0.090 0.000 0.862 82 R CB 2.166 32.474 30.300 0.013 0.000 1.144 82 R HN 0.380 8.510 8.270 -0.233 0.000 0.447 83 L N 3.727 124.822 121.223 -0.212 0.000 2.330 83 L HA 0.839 nan 4.340 nan 0.000 0.271 83 L C -0.844 176.002 176.870 -0.040 0.000 1.013 83 L CA -1.011 53.639 54.840 -0.317 0.000 0.816 83 L CB 2.155 43.623 42.059 -0.984 0.000 1.287 83 L HN -0.010 8.186 8.230 -0.058 0.000 0.435 84 V N -3.803 116.163 119.914 0.087 0.000 2.925 84 V HA 0.661 nan 4.120 nan 0.000 0.311 84 V C -2.578 173.661 176.094 0.242 0.000 1.104 84 V CA -4.172 58.230 62.300 0.170 0.000 0.954 84 V CB 2.871 34.752 31.823 0.096 0.000 1.022 84 V HN 0.692 8.926 8.190 0.074 0.000 0.427 85 P HA 0.105 nan 4.420 nan 0.000 0.268 85 P C -1.223 176.044 177.300 -0.054 0.000 1.205 85 P CA -0.249 62.814 63.100 -0.062 0.000 0.771 85 P CB 0.021 31.684 31.700 -0.062 0.000 0.858 86 A N 0.000 122.743 122.820 -0.129 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 86 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 86 A HN 0.000 7.990 8.150 -0.267 0.000 0.486