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 1py4_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FYPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.360 176.300 0.101 0.000 1.140 0 M CA 0.000 55.347 55.300 0.079 0.000 0.988 0 M CB 0.000 32.650 32.600 0.083 0.000 1.302 1 I N 2.784 123.432 120.570 0.131 0.000 2.598 1 I HA 0.292 4.461 4.170 -0.002 0.000 0.284 1 I C 0.022 176.297 176.117 0.263 0.000 1.140 1 I CA 0.118 61.477 61.300 0.099 0.000 1.420 1 I CB -0.074 37.913 38.000 -0.021 0.000 1.387 1 I HN 0.713 nan 8.210 nan 0.000 0.553 2 Q N 3.849 123.767 119.800 0.198 0.000 2.353 2 Q HA 0.596 4.935 4.340 -0.002 0.000 0.275 2 Q C -0.750 175.399 176.000 0.248 0.000 1.029 2 Q CA -0.882 55.098 55.803 0.294 0.000 0.848 2 Q CB 3.063 31.901 28.738 0.167 0.000 1.390 2 Q HN 0.693 nan 8.270 nan 0.000 0.401 3 R N 1.004 121.721 120.500 0.360 0.000 2.500 3 R HA 0.336 4.675 4.340 -0.002 0.000 0.299 3 R C -1.172 175.346 176.300 0.364 0.000 1.038 3 R CA -0.299 55.982 56.100 0.303 0.000 0.903 3 R CB 1.811 32.282 30.300 0.285 0.000 1.177 3 R HN 0.540 nan 8.270 nan 0.000 0.455 4 T N 6.680 121.393 114.554 0.266 0.000 2.793 4 T HA 0.095 4.444 4.350 -0.002 0.000 0.289 4 T C -2.104 172.759 174.700 0.272 0.000 0.956 4 T CA -0.600 61.662 62.100 0.269 0.000 1.177 4 T CB 0.521 69.489 68.868 0.167 0.000 0.897 4 T HN 0.359 nan 8.240 nan 0.000 0.533 5 P HA 0.081 nan 4.420 nan 0.000 0.266 5 P C -0.337 177.062 177.300 0.164 0.000 1.195 5 P CA -0.259 62.987 63.100 0.243 0.000 0.768 5 P CB 0.641 32.382 31.700 0.068 0.000 0.838 6 K N 2.069 122.567 120.400 0.162 0.000 2.205 6 K HA 0.415 4.734 4.320 -0.002 0.000 0.279 6 K C -0.829 175.827 176.600 0.094 0.000 1.027 6 K CA -0.598 55.763 56.287 0.122 0.000 0.932 6 K CB 0.451 33.028 32.500 0.127 0.000 1.032 6 K HN 0.206 nan 8.250 nan 0.000 0.466 7 I N 3.378 123.998 120.570 0.083 0.000 2.404 7 I HA 0.335 4.504 4.170 -0.002 0.000 0.293 7 I C -0.648 175.542 176.117 0.122 0.000 0.992 7 I CA -0.804 60.539 61.300 0.072 0.000 1.149 7 I CB 0.988 39.012 38.000 0.039 0.000 1.315 7 I HN 0.770 nan 8.210 nan 0.000 0.446 8 Q N 2.779 122.682 119.800 0.172 0.000 2.331 8 Q HA 0.770 5.109 4.340 -0.002 0.000 0.272 8 Q C -1.483 174.648 176.000 0.219 0.000 1.062 8 Q CA -0.733 55.214 55.803 0.240 0.000 0.806 8 Q CB 3.070 32.012 28.738 0.340 0.000 1.312 8 Q HN 0.660 nan 8.270 nan 0.000 0.431 9 V N 2.319 122.351 119.914 0.198 0.000 2.555 9 V HA 0.794 4.913 4.120 -0.002 0.000 0.302 9 V C -0.895 175.303 176.094 0.174 0.000 1.038 9 V CA -0.806 61.527 62.300 0.054 0.000 0.887 9 V CB 0.636 32.528 31.823 0.114 0.000 0.991 9 V HN 0.838 nan 8.190 nan 0.000 0.434 10 Y N 1.051 121.318 120.300 -0.054 0.000 2.765 10 Y HA 0.672 5.221 4.550 -0.001 0.000 0.350 10 Y C -0.592 175.132 175.900 -0.294 0.000 1.196 10 Y CA -0.981 57.070 58.100 -0.082 0.000 1.119 10 Y CB 0.670 39.157 38.460 0.045 0.000 1.368 10 Y HN 0.621 nan 8.280 nan 0.000 0.463 11 S N 1.149 116.871 115.700 0.037 0.000 2.638 11 S HA 0.512 4.981 4.470 -0.002 0.000 0.298 11 S C 0.651 175.392 174.600 0.236 0.000 1.111 11 S CA -0.618 57.586 58.200 0.006 0.000 1.027 11 S CB 2.384 65.556 63.200 -0.046 0.000 1.064 11 S HN 0.980 nan 8.310 nan 0.000 0.525 12 R N 0.552 121.105 120.500 0.088 0.000 2.082 12 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 12 R C 0.025 176.408 176.300 0.138 0.000 1.136 12 R CA 1.414 57.499 56.100 -0.026 0.000 0.935 12 R CB -0.329 29.724 30.300 -0.411 0.000 0.842 12 R HN 0.828 nan 8.270 nan 0.000 0.430 13 H N -0.220 118.924 119.070 0.124 0.000 2.492 13 H HA 0.338 4.894 4.556 -0.001 0.000 0.345 13 H C -2.266 173.140 175.328 0.129 0.000 1.136 13 H CA -2.940 53.166 56.048 0.095 0.000 1.202 13 H CB 1.633 31.441 29.762 0.077 0.000 1.524 13 H HN 0.151 nan 8.280 nan 0.000 0.506 14 P HA -0.021 nan 4.420 nan 0.000 0.270 14 P C -0.647 176.786 177.300 0.222 0.000 1.227 14 P CA -0.261 62.973 63.100 0.224 0.000 0.788 14 P CB 0.467 32.258 31.700 0.151 0.000 0.926 15 A N 1.772 124.745 122.820 0.256 0.000 2.492 15 A HA 0.162 4.481 4.320 -0.002 0.000 0.254 15 A C 0.140 177.801 177.584 0.128 0.000 1.091 15 A CA 0.389 52.579 52.037 0.254 0.000 0.768 15 A CB -0.447 18.721 19.000 0.279 0.000 1.028 15 A HN 0.491 nan 8.150 nan 0.000 0.498 16 E N 2.150 122.396 120.200 0.078 0.000 2.281 16 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 16 E C -0.356 176.240 176.600 -0.007 0.000 0.893 16 E CA -0.483 55.937 56.400 0.034 0.000 0.798 16 E CB 1.254 30.971 29.700 0.029 0.000 1.245 16 E HN 0.839 nan 8.360 nan 0.000 0.410 17 N N 1.396 120.097 118.700 0.003 0.000 2.680 17 N HA -0.091 4.648 4.740 -0.002 0.000 0.197 17 N C 0.938 176.433 175.510 -0.024 0.000 1.288 17 N CA 0.393 53.439 53.050 -0.007 0.000 0.924 17 N CB 0.356 38.849 38.487 0.011 0.000 1.025 17 N HN 0.455 nan 8.380 nan 0.000 0.447 18 G N 0.046 108.824 108.800 -0.037 0.000 3.738 18 G HA2 0.068 4.027 3.960 -0.002 0.000 0.241 18 G HA3 0.068 4.027 3.960 -0.002 0.000 0.241 18 G C 0.059 174.924 174.900 -0.059 0.000 1.068 18 G CA -0.237 44.839 45.100 -0.040 0.000 0.899 18 G HN -0.002 nan 8.290 nan 0.000 0.519 19 K N 1.369 121.726 120.400 -0.071 0.000 2.185 19 K HA 0.516 4.835 4.320 -0.002 0.000 0.269 19 K C 0.430 176.949 176.600 -0.135 0.000 0.987 19 K CA -0.295 55.950 56.287 -0.071 0.000 0.865 19 K CB 1.879 34.362 32.500 -0.029 0.000 1.090 19 K HN 0.087 nan 8.250 nan 0.000 0.450 20 S N 2.525 118.149 115.700 -0.127 0.000 2.558 20 S HA -0.051 4.418 4.470 -0.002 0.000 0.293 20 S C -0.006 174.481 174.600 -0.187 0.000 1.292 20 S CA 0.211 58.295 58.200 -0.193 0.000 1.063 20 S CB -0.021 63.087 63.200 -0.153 0.000 0.831 20 S HN 0.759 nan 8.310 nan 0.000 0.499 21 N N 2.148 120.665 118.700 -0.304 0.000 3.513 21 N HA 0.683 5.422 4.740 -0.002 0.000 0.351 21 N C -1.704 173.722 175.510 -0.141 0.000 1.624 21 N CA -0.930 52.022 53.050 -0.163 0.000 0.712 21 N CB 0.800 39.157 38.487 -0.216 0.000 2.106 21 N HN 0.562 nan 8.380 nan 0.000 0.649 22 F N 0.627 120.610 119.950 0.055 0.000 2.588 22 F HA 0.501 5.026 4.527 -0.002 0.000 0.310 22 F C -0.897 174.854 175.800 -0.081 0.000 1.082 22 F CA -0.723 57.322 58.000 0.075 0.000 0.929 22 F CB 1.709 40.680 39.000 -0.049 0.000 1.254 22 F HN 0.202 nan 8.300 nan 0.000 0.455 23 L N 2.629 123.749 121.223 -0.171 0.000 2.317 23 L HA 0.534 4.873 4.340 -0.002 0.000 0.281 23 L C -1.136 175.531 176.870 -0.339 0.000 1.024 23 L CA -0.536 53.891 54.840 -0.689 0.000 0.810 23 L CB 1.380 42.698 42.059 -1.234 0.000 1.240 23 L HN 0.615 nan 8.230 nan 0.000 0.427 24 N N 3.069 121.471 118.700 -0.497 0.000 2.352 24 N HA 0.492 5.231 4.740 -0.002 0.000 0.291 24 N C -1.805 173.415 175.510 -0.483 0.000 1.040 24 N CA -0.517 52.245 53.050 -0.480 0.000 0.864 24 N CB 1.680 39.574 38.487 -0.988 0.000 1.440 24 N HN 0.581 nan 8.380 nan 0.000 0.483 25 c N 3.817 122.325 118.600 -0.153 0.000 2.346 25 c HA 0.460 5.029 4.570 -0.002 0.000 0.326 25 c C -1.326 172.857 174.090 0.155 0.000 1.224 25 c CA -0.558 55.747 56.329 -0.039 0.000 1.408 25 c CB -0.752 41.751 42.510 -0.012 0.000 2.089 25 c HN 0.746 nan 8.230 nan 0.000 0.456 26 Y N 5.779 126.103 120.300 0.039 0.000 2.334 26 Y HA 0.678 5.227 4.550 -0.001 0.000 0.336 26 Y C -0.584 175.424 175.900 0.180 0.000 0.960 26 Y CA -0.588 57.605 58.100 0.155 0.000 1.164 26 Y CB 1.264 39.862 38.460 0.230 0.000 1.155 26 Y HN 0.529 nan 8.280 nan 0.000 0.478 27 V N 5.373 125.089 119.914 -0.329 0.000 2.540 27 V HA 0.761 4.880 4.120 -0.002 0.000 0.302 27 V C -0.640 175.426 176.094 -0.046 0.000 1.035 27 V CA -0.551 61.676 62.300 -0.122 0.000 0.873 27 V CB 1.317 33.094 31.823 -0.075 0.000 0.992 27 V HN 0.794 nan 8.190 nan 0.000 0.428 28 S N 1.946 117.717 115.700 0.118 0.000 2.570 28 S HA 0.774 5.243 4.470 -0.002 0.000 0.270 28 S C 0.349 175.107 174.600 0.263 0.000 1.149 28 S CA 0.171 58.466 58.200 0.159 0.000 0.837 28 S CB 1.771 64.934 63.200 -0.061 0.000 1.124 28 S HN 2.446 nan 8.310 nan 0.000 0.465 29 G N 0.753 109.658 108.800 0.175 0.000 2.147 29 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.244 29 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.244 29 G C -0.277 174.765 174.900 0.237 0.000 1.005 29 G CA 0.428 45.639 45.100 0.186 0.000 0.713 29 G HN 1.752 nan 8.290 nan 0.000 0.515 30 F N -1.240 118.844 119.950 0.222 0.000 2.458 30 F HA 0.883 5.409 4.527 -0.002 0.000 0.330 30 F C -0.269 175.800 175.800 0.448 0.000 1.082 30 F CA -2.570 55.569 58.000 0.232 0.000 0.995 30 F CB 1.277 40.217 39.000 -0.100 0.000 1.170 30 F HN 0.132 nan 8.300 nan 0.000 0.478 31 Y N 3.199 123.839 120.300 0.566 0.000 2.521 31 Y HA 0.426 4.976 4.550 -0.001 0.000 0.332 31 Y C -2.644 173.538 175.900 0.470 0.000 1.121 31 Y CA -2.128 56.278 58.100 0.510 0.000 1.037 31 Y CB 2.501 41.183 38.460 0.371 0.000 1.330 31 Y HN 0.498 nan 8.280 nan 0.000 0.452 32 P HA 0.028 nan 4.420 nan 0.000 0.327 32 P C 0.056 177.323 177.300 -0.056 0.000 1.342 32 P CA 0.674 63.400 63.100 -0.624 0.000 0.761 32 P CB 0.598 32.054 31.700 -0.406 0.000 1.675 33 S N -3.691 111.810 115.700 -0.332 0.000 2.666 33 S HA 0.095 4.564 4.470 -0.002 0.000 0.239 33 S C 0.324 174.807 174.600 -0.196 0.000 1.031 33 S CA -0.224 57.740 58.200 -0.393 0.000 1.015 33 S CB -0.673 61.583 63.200 -1.574 0.000 0.981 33 S HN 0.222 nan 8.310 nan 0.000 0.547 34 D N 2.134 122.469 120.400 -0.108 0.000 2.346 34 D HA 0.363 5.002 4.640 -0.002 0.000 0.260 34 D C -0.804 175.473 176.300 -0.038 0.000 1.252 34 D CA 0.309 54.265 54.000 -0.073 0.000 0.895 34 D CB 0.756 41.529 40.800 -0.045 0.000 1.097 34 D HN 0.212 nan 8.370 nan 0.000 0.489 35 I N 3.002 123.460 120.570 -0.187 0.000 2.994 35 I HA 0.500 4.669 4.170 -0.002 0.000 0.306 35 I C -1.204 174.763 176.117 -0.250 0.000 1.195 35 I CA -0.702 60.392 61.300 -0.344 0.000 1.001 35 I CB 2.194 39.687 38.000 -0.846 0.000 1.244 35 I HN 0.475 nan 8.210 nan 0.000 0.437 36 E N 2.479 122.528 120.200 -0.251 0.000 2.278 36 E HA 0.714 5.063 4.350 -0.002 0.000 0.272 36 E C -1.825 174.597 176.600 -0.298 0.000 0.890 36 E CA -0.351 55.915 56.400 -0.223 0.000 0.770 36 E CB 2.360 31.974 29.700 -0.145 0.000 1.212 36 E HN 0.578 nan 8.360 nan 0.000 0.415 37 V N 3.317 122.972 119.914 -0.432 0.000 2.577 37 V HA 0.499 4.618 4.120 -0.002 0.000 0.303 37 V C -0.826 174.942 176.094 -0.545 0.000 1.042 37 V CA -0.890 61.063 62.300 -0.579 0.000 0.872 37 V CB 1.964 33.155 31.823 -1.054 0.000 0.998 37 V HN 0.651 nan 8.190 nan 0.000 0.423 38 D N 3.521 123.720 120.400 -0.335 0.000 2.738 38 D HA 0.600 5.239 4.640 -0.002 0.000 0.237 38 D C -0.950 175.254 176.300 -0.161 0.000 1.123 38 D CA -0.373 53.488 54.000 -0.231 0.000 0.856 38 D CB 2.943 43.656 40.800 -0.146 0.000 1.552 38 D HN 0.316 nan 8.370 nan 0.000 0.480 39 L N 1.557 122.712 121.223 -0.113 0.000 2.275 39 L HA 0.407 4.746 4.340 -0.002 0.000 0.288 39 L C -0.145 176.715 176.870 -0.016 0.000 1.046 39 L CA -0.496 54.314 54.840 -0.051 0.000 0.805 39 L CB 0.692 42.731 42.059 -0.033 0.000 1.193 39 L HN 0.104 nan 8.230 nan 0.000 0.426 40 L N 4.299 125.523 121.223 0.003 0.000 2.262 40 L HA 0.412 4.751 4.340 -0.002 0.000 0.288 40 L C 0.327 177.169 176.870 -0.046 0.000 1.035 40 L CA -0.451 54.378 54.840 -0.018 0.000 0.820 40 L CB 0.956 42.999 42.059 -0.026 0.000 1.204 40 L HN 0.512 nan 8.230 nan 0.000 0.424 41 K N 4.586 124.914 120.400 -0.120 0.000 2.219 41 K HA 0.143 4.462 4.320 -0.002 0.000 0.280 41 K C -0.534 175.899 176.600 -0.278 0.000 1.104 41 K CA -0.151 55.901 56.287 -0.392 0.000 0.925 41 K CB -0.068 32.253 32.500 -0.298 0.000 1.261 41 K HN 0.666 nan 8.250 nan 0.000 0.445 42 N N 2.147 120.685 118.700 -0.270 0.000 2.501 42 N HA -0.185 4.554 4.740 -0.002 0.000 0.291 42 N C 0.190 175.643 175.510 -0.095 0.000 1.304 42 N CA 0.475 53.435 53.050 -0.150 0.000 0.686 42 N CB -0.486 37.919 38.487 -0.137 0.000 0.924 42 N HN 0.893 nan 8.380 nan 0.000 0.533 43 G N 0.958 109.718 108.800 -0.068 0.000 2.379 43 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.281 43 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.281 43 G C -0.115 174.754 174.900 -0.052 0.000 0.855 43 G CA 1.484 46.554 45.100 -0.049 0.000 1.105 43 G HN 0.738 nan 8.290 nan 0.000 0.482 44 E N -1.406 118.756 120.200 -0.063 0.000 2.445 44 E HA 0.433 4.782 4.350 -0.002 0.000 0.279 44 E C -0.304 176.270 176.600 -0.044 0.000 1.018 44 E CA -1.110 55.260 56.400 -0.051 0.000 0.816 44 E CB 1.349 31.019 29.700 -0.050 0.000 1.356 44 E HN 0.053 nan 8.360 nan 0.000 0.462 45 R N 2.239 122.720 120.500 -0.031 0.000 2.575 45 R HA 0.326 4.665 4.340 -0.002 0.000 0.281 45 R C -0.616 175.675 176.300 -0.015 0.000 1.272 45 R CA -0.342 55.741 56.100 -0.027 0.000 1.417 45 R CB -0.285 29.998 30.300 -0.029 0.000 1.121 45 R HN 0.526 nan 8.270 nan 0.000 0.583 46 I N 3.683 124.251 120.570 -0.003 0.000 2.845 46 I HA -0.137 4.032 4.170 -0.002 0.000 0.290 46 I C 0.975 177.095 176.117 0.004 0.000 1.202 46 I CA 0.903 62.212 61.300 0.016 0.000 1.406 46 I CB 0.519 38.547 38.000 0.045 0.000 1.383 46 I HN 0.443 nan 8.210 nan 0.000 0.549 47 E N 5.070 125.272 120.200 0.004 0.000 2.479 47 E HA 0.064 4.413 4.350 -0.002 0.000 0.193 47 E C 0.276 176.875 176.600 -0.001 0.000 1.049 47 E CA 0.137 56.536 56.400 -0.001 0.000 0.870 47 E CB 0.269 29.968 29.700 -0.001 0.000 0.944 47 E HN 0.388 nan 8.360 nan 0.000 0.492 48 K N 1.908 122.310 120.400 0.003 0.000 2.300 48 K HA 0.317 4.636 4.320 -0.002 0.000 0.264 48 K C -1.421 175.167 176.600 -0.020 0.000 1.083 48 K CA -0.255 56.029 56.287 -0.006 0.000 0.958 48 K CB 1.082 33.587 32.500 0.008 0.000 1.318 48 K HN -0.119 nan 8.250 nan 0.000 0.448 49 V N 3.558 123.442 119.914 -0.049 0.000 2.697 49 V HA 0.240 4.359 4.120 -0.002 0.000 0.300 49 V C -0.669 175.326 176.094 -0.163 0.000 1.115 49 V CA -0.928 61.327 62.300 -0.075 0.000 0.912 49 V CB 2.134 33.962 31.823 0.009 0.000 1.024 49 V HN 0.657 nan 8.190 nan 0.000 0.431 50 E N 3.594 123.536 120.200 -0.430 0.000 2.299 50 E HA 0.722 5.071 4.350 -0.002 0.000 0.260 50 E C -1.244 174.915 176.600 -0.736 0.000 0.944 50 E CA -0.924 55.064 56.400 -0.687 0.000 0.815 50 E CB 2.313 31.525 29.700 -0.813 0.000 1.252 50 E HN 0.905 nan 8.360 nan 0.000 0.418 51 H N -1.843 116.957 119.070 -0.450 0.000 2.974 51 H HA 0.273 4.828 4.556 -0.002 0.000 0.366 51 H C -0.648 174.592 175.328 -0.145 0.000 1.155 51 H CA -1.042 54.724 56.048 -0.469 0.000 1.186 51 H CB 1.021 30.137 29.762 -1.077 0.000 1.799 51 H HN 0.599 nan 8.280 nan 0.000 0.541 52 S N 2.145 117.939 115.700 0.157 0.000 2.536 52 S HA -0.129 4.340 4.470 -0.002 0.000 0.290 52 S C 0.103 174.783 174.600 0.134 0.000 1.302 52 S CA -0.002 58.289 58.200 0.152 0.000 1.037 52 S CB 0.246 63.550 63.200 0.174 0.000 0.804 52 S HN 0.606 nan 8.310 nan 0.000 0.506 53 D N 0.303 120.770 120.400 0.111 0.000 2.354 53 D HA 0.230 4.869 4.640 -0.002 0.000 0.238 53 D C 0.034 176.359 176.300 0.042 0.000 1.250 53 D CA -0.173 53.877 54.000 0.083 0.000 0.911 53 D CB 0.175 41.014 40.800 0.065 0.000 1.163 53 D HN 0.557 nan 8.370 nan 0.000 0.456 54 L N 0.206 121.442 121.223 0.021 0.000 2.295 54 L HA 0.391 4.730 4.340 -0.002 0.000 0.285 54 L C -0.432 176.428 176.870 -0.016 0.000 1.035 54 L CA 0.182 55.030 54.840 0.014 0.000 0.806 54 L CB 1.378 43.466 42.059 0.050 0.000 1.214 54 L HN 0.128 nan 8.230 nan 0.000 0.426 55 S N 3.675 119.238 115.700 -0.230 0.000 2.671 55 S HA 0.755 5.224 4.470 -0.002 0.000 0.299 55 S C -1.557 172.801 174.600 -0.404 0.000 1.116 55 S CA -0.391 57.582 58.200 -0.379 0.000 0.912 55 S CB 1.623 64.409 63.200 -0.692 0.000 1.130 55 S HN 0.525 nan 8.310 nan 0.000 0.501 56 F N 1.656 121.351 119.950 -0.424 0.000 2.604 56 F HA 0.591 5.117 4.527 -0.001 0.000 0.316 56 F C -0.749 174.968 175.800 -0.138 0.000 1.136 56 F CA -0.325 57.399 58.000 -0.460 0.000 0.989 56 F CB 1.479 39.964 39.000 -0.858 0.000 1.258 56 F HN 0.498 nan 8.300 nan 0.000 0.451 57 S N 5.811 121.221 115.700 -0.483 0.000 2.526 57 S HA 0.310 4.779 4.470 -0.002 0.000 0.293 57 S C 0.658 174.912 174.600 -0.576 0.000 1.092 57 S CA -0.585 57.473 58.200 -0.237 0.000 0.980 57 S CB 1.847 65.123 63.200 0.128 0.000 1.048 57 S HN 0.990 nan 8.310 nan 0.000 0.483 58 K N 1.828 122.052 120.400 -0.293 0.000 2.362 58 K HA -0.163 4.156 4.320 -0.002 0.000 0.202 58 K C 0.050 176.402 176.600 -0.413 0.000 1.045 58 K CA 2.027 58.150 56.287 -0.275 0.000 0.936 58 K CB -0.241 32.176 32.500 -0.138 0.000 0.747 58 K HN 0.761 nan 8.250 nan 0.000 0.467 59 D N -1.039 118.991 120.400 -0.617 0.000 2.615 59 D HA -0.024 4.615 4.640 -0.002 0.000 0.259 59 D C 1.573 177.358 176.300 -0.859 0.000 0.999 59 D CA 0.660 54.118 54.000 -0.904 0.000 0.938 59 D CB -0.386 39.542 40.800 -1.453 0.000 1.121 59 D HN 0.389 nan 8.370 nan 0.000 0.487 60 W N 2.242 123.431 121.300 -0.183 0.000 2.812 60 W HA 0.062 4.721 4.660 -0.002 0.000 0.263 60 W C 1.108 177.484 176.519 -0.239 0.000 1.284 60 W CA 0.316 57.572 57.345 -0.147 0.000 1.430 60 W CB 0.067 29.466 29.460 -0.100 0.000 1.088 60 W HN -0.121 nan 8.180 nan 0.000 0.623 61 S N 0.202 115.658 115.700 -0.407 0.000 3.643 61 S HA -0.315 4.154 4.470 -0.002 0.000 0.630 61 S C -0.341 173.873 174.600 -0.643 0.000 2.469 61 S CA 0.072 57.772 58.200 -0.834 0.000 3.568 61 S CB -1.280 61.751 63.200 -0.282 0.000 0.271 61 S HN 0.065 nan 8.310 nan 0.000 1.199 62 F N 3.223 122.910 119.950 -0.439 0.000 2.396 62 F HA 0.628 5.155 4.527 -0.001 0.000 0.343 62 F C 0.312 175.683 175.800 -0.715 0.000 1.104 62 F CA 0.320 57.944 58.000 -0.626 0.000 1.161 62 F CB 1.102 39.480 39.000 -1.037 0.000 1.146 62 F HN 0.655 nan 8.300 nan 0.000 0.522 63 Y N 3.584 123.818 120.300 -0.110 0.000 2.521 63 Y HA 0.729 5.278 4.550 -0.001 0.000 0.332 63 Y C -1.919 174.075 175.900 0.158 0.000 1.121 63 Y CA -2.035 56.078 58.100 0.023 0.000 1.037 63 Y CB 0.886 39.343 38.460 -0.004 0.000 1.330 63 Y HN 0.632 nan 8.280 nan 0.000 0.452 64 L N 2.561 123.953 121.223 0.282 0.000 2.775 64 L HA 0.803 5.142 4.340 -0.002 0.000 0.263 64 L C -2.274 174.728 176.870 0.220 0.000 1.017 64 L CA -1.242 53.740 54.840 0.238 0.000 0.891 64 L CB 2.561 44.675 42.059 0.091 0.000 1.482 64 L HN 0.958 nan 8.230 nan 0.000 0.410 65 L N 1.643 123.032 121.223 0.277 0.000 2.322 65 L HA 0.614 4.953 4.340 -0.002 0.000 0.281 65 L C -1.568 175.380 176.870 0.130 0.000 1.014 65 L CA -0.278 54.776 54.840 0.357 0.000 0.815 65 L CB 1.513 43.829 42.059 0.428 0.000 1.247 65 L HN 0.598 nan 8.230 nan 0.000 0.421 66 Y N 4.797 125.206 120.300 0.181 0.000 2.331 66 Y HA 0.492 5.040 4.550 -0.003 0.000 0.338 66 Y C -0.544 175.408 175.900 0.086 0.000 0.992 66 Y CA -0.353 57.802 58.100 0.092 0.000 1.121 66 Y CB 1.184 39.651 38.460 0.012 0.000 1.184 66 Y HN 0.519 nan 8.280 nan 0.000 0.469 67 Y N -0.515 119.840 120.300 0.092 0.000 2.570 67 Y HA 0.887 5.436 4.550 -0.001 0.000 0.345 67 Y C -0.537 175.425 175.900 0.102 0.000 1.014 67 Y CA -1.191 56.933 58.100 0.039 0.000 1.063 67 Y CB 2.095 40.551 38.460 -0.007 0.000 1.272 67 Y HN 0.490 nan 8.280 nan 0.000 0.477 68 T N 0.881 115.567 114.554 0.220 0.000 2.894 68 T HA 0.236 4.585 4.350 -0.002 0.000 0.309 68 T C -1.462 173.329 174.700 0.152 0.000 1.208 68 T CA -0.709 61.500 62.100 0.182 0.000 1.016 68 T CB 1.588 70.475 68.868 0.031 0.000 1.192 68 T HN 0.849 nan 8.240 nan 0.000 0.491 69 E N 1.787 121.957 120.200 -0.049 0.000 2.392 69 E HA 0.468 4.817 4.350 -0.002 0.000 0.264 69 E C -1.028 175.546 176.600 -0.043 0.000 1.024 69 E CA -0.023 56.123 56.400 -0.423 0.000 0.903 69 E CB 0.387 29.773 29.700 -0.522 0.000 0.963 69 E HN 0.458 nan 8.360 nan 0.000 0.432 70 F N 0.404 120.150 119.950 -0.340 0.000 3.543 70 F HA 0.140 4.666 4.527 -0.002 0.000 0.381 70 F C -0.949 174.750 175.800 -0.168 0.000 1.203 70 F CA -1.084 56.786 58.000 -0.216 0.000 1.397 70 F CB -0.328 38.453 39.000 -0.365 0.000 1.902 70 F HN 0.173 nan 8.300 nan 0.000 0.767 71 T N 4.231 118.571 114.554 -0.357 0.000 2.800 71 T HA 0.281 4.630 4.350 -0.002 0.000 0.266 71 T C -2.123 172.388 174.700 -0.315 0.000 0.939 71 T CA -0.754 61.117 62.100 -0.382 0.000 1.199 71 T CB -0.119 68.656 68.868 -0.154 0.000 0.899 71 T HN 0.418 nan 8.240 nan 0.000 0.555 72 P HA 0.166 nan 4.420 nan 0.000 0.277 72 P C 0.354 177.707 177.300 0.088 0.000 1.269 72 P CA 0.142 63.211 63.100 -0.052 0.000 0.840 72 P CB 0.262 31.967 31.700 0.009 0.000 1.156 73 T N -5.814 108.835 114.554 0.158 0.000 2.800 73 T HA 0.154 4.503 4.350 -0.002 0.000 0.327 73 T C 0.246 175.001 174.700 0.092 0.000 1.838 73 T CA -0.795 61.369 62.100 0.106 0.000 1.024 73 T CB 0.437 69.371 68.868 0.112 0.000 1.755 73 T HN 0.184 nan 8.240 nan 0.000 0.507 74 E N 0.494 120.724 120.200 0.050 0.000 2.216 74 E HA 0.019 4.368 4.350 -0.002 0.000 0.192 74 E C 1.753 178.372 176.600 0.032 0.000 0.988 74 E CA 0.811 57.227 56.400 0.027 0.000 0.834 74 E CB -0.024 29.684 29.700 0.012 0.000 0.772 74 E HN 0.573 nan 8.360 nan 0.000 0.479 75 K N 0.939 121.365 120.400 0.043 0.000 1.965 75 K HA -0.085 4.234 4.320 -0.002 0.000 0.214 75 K C 0.531 177.157 176.600 0.044 0.000 1.046 75 K CA 0.787 57.095 56.287 0.035 0.000 0.944 75 K CB -0.472 32.047 32.500 0.032 0.000 0.726 75 K HN 0.081 nan 8.250 nan 0.000 0.441 76 D N 1.308 121.760 120.400 0.086 0.000 2.443 76 D HA 0.006 4.645 4.640 -0.002 0.000 0.234 76 D C -0.320 176.040 176.300 0.100 0.000 1.172 76 D CA 0.940 54.987 54.000 0.079 0.000 0.878 76 D CB 0.469 41.395 40.800 0.209 0.000 1.204 76 D HN 0.048 nan 8.370 nan 0.000 0.453 77 E N 0.262 120.465 120.200 0.005 0.000 2.292 77 E HA 0.350 4.699 4.350 -0.002 0.000 0.272 77 E C -1.196 175.436 176.600 0.054 0.000 0.881 77 E CA -0.733 55.721 56.400 0.089 0.000 0.754 77 E CB 1.580 31.300 29.700 0.033 0.000 1.201 77 E HN 0.350 nan 8.360 nan 0.000 0.425 78 Y N 0.340 120.751 120.300 0.185 0.000 2.485 78 Y HA 0.706 5.254 4.550 -0.002 0.000 0.345 78 Y C -0.137 175.838 175.900 0.125 0.000 0.998 78 Y CA -0.627 57.569 58.100 0.159 0.000 1.059 78 Y CB 2.360 40.935 38.460 0.191 0.000 1.234 78 Y HN 0.577 nan 8.280 nan 0.000 0.461 79 A N 1.026 123.966 122.820 0.201 0.000 2.539 79 A HA 0.628 4.947 4.320 -0.002 0.000 0.296 79 A C -1.778 175.830 177.584 0.041 0.000 1.073 79 A CA -0.674 51.428 52.037 0.107 0.000 0.700 79 A CB 1.120 20.154 19.000 0.057 0.000 1.296 79 A HN 0.816 nan 8.150 nan 0.000 0.405 80 c N 1.684 120.294 118.600 0.017 0.000 2.255 80 c HA 0.683 5.252 4.570 -0.002 0.000 0.326 80 c C 0.500 174.561 174.090 -0.047 0.000 1.258 80 c CA -0.444 55.861 56.329 -0.039 0.000 1.676 80 c CB -0.450 42.036 42.510 -0.040 0.000 2.314 80 c HN 0.845 nan 8.230 nan 0.000 0.509 81 R N 4.710 125.163 120.500 -0.080 0.000 2.221 81 R HA 0.630 4.969 4.340 -0.002 0.000 0.327 81 R C -1.290 174.930 176.300 -0.135 0.000 1.033 81 R CA -0.205 55.843 56.100 -0.087 0.000 0.887 81 R CB 0.735 30.986 30.300 -0.081 0.000 1.057 81 R HN 0.643 nan 8.270 nan 0.000 0.455 82 V N 4.821 124.667 119.914 -0.113 0.000 2.448 82 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 82 V C -0.311 175.723 176.094 -0.101 0.000 1.025 82 V CA -0.825 61.389 62.300 -0.144 0.000 0.859 82 V CB 1.655 33.397 31.823 -0.134 0.000 0.988 82 V HN 0.852 nan 8.190 nan 0.000 0.431 83 N N 1.926 120.556 118.700 -0.116 0.000 2.321 83 N HA 0.665 5.404 4.740 -0.002 0.000 0.299 83 N C -1.542 173.960 175.510 -0.013 0.000 1.048 83 N CA -0.532 52.483 53.050 -0.057 0.000 0.836 83 N CB 1.284 39.737 38.487 -0.057 0.000 1.269 83 N HN 0.814 nan 8.380 nan 0.000 0.486 84 H N 1.454 120.459 119.070 -0.109 0.000 3.079 84 H HA 0.191 4.745 4.556 -0.002 0.000 0.356 84 H C 0.199 175.499 175.328 -0.046 0.000 1.221 84 H CA -0.613 55.377 56.048 -0.098 0.000 1.185 84 H CB 1.061 30.762 29.762 -0.101 0.000 1.882 84 H HN 0.224 nan 8.280 nan 0.000 0.543 85 V N 2.140 121.822 119.914 -0.387 0.000 2.688 85 V HA -0.230 3.889 4.120 -0.002 0.000 0.256 85 V C 2.260 178.205 176.094 -0.249 0.000 1.084 85 V CA 2.566 64.692 62.300 -0.289 0.000 1.103 85 V CB -0.983 30.663 31.823 -0.295 0.000 0.688 85 V HN 0.938 nan 8.190 nan 0.000 0.480 86 T N -2.054 112.290 114.554 -0.349 0.000 2.985 86 T HA 0.095 4.444 4.350 -0.002 0.000 0.266 86 T C 0.570 175.250 174.700 -0.033 0.000 1.076 86 T CA 0.339 62.360 62.100 -0.131 0.000 1.135 86 T CB -0.314 68.541 68.868 -0.022 0.000 0.890 86 T HN 0.337 nan 8.240 nan 0.000 0.480 87 L N 2.203 123.415 121.223 -0.019 0.000 2.275 87 L HA 0.430 4.769 4.340 -0.002 0.000 0.288 87 L C 1.477 178.344 176.870 -0.006 0.000 1.046 87 L CA -0.753 54.095 54.840 0.013 0.000 0.805 87 L CB 1.584 43.666 42.059 0.037 0.000 1.193 87 L HN 0.057 nan 8.230 nan 0.000 0.426 88 S N 1.822 117.521 115.700 -0.002 0.000 2.482 88 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 88 S C 0.449 175.044 174.600 -0.008 0.000 1.048 88 S CA 1.209 59.405 58.200 -0.006 0.000 1.158 88 S CB -0.195 63.005 63.200 -0.001 0.000 1.130 88 S HN 0.646 nan 8.310 nan 0.000 0.413 89 Q N 1.552 121.349 119.800 -0.005 0.000 2.214 89 Q HA 0.517 4.856 4.340 -0.002 0.000 0.251 89 Q C -2.691 173.305 176.000 -0.008 0.000 0.936 89 Q CA -2.022 53.776 55.803 -0.008 0.000 0.894 89 Q CB -0.337 28.397 28.738 -0.007 0.000 1.252 89 Q HN 0.131 nan 8.270 nan 0.000 0.448 90 P HA -0.043 nan 4.420 nan 0.000 0.265 90 P C -0.859 176.432 177.300 -0.016 0.000 1.187 90 P CA 0.072 63.159 63.100 -0.021 0.000 0.766 90 P CB 0.506 32.186 31.700 -0.034 0.000 0.820 91 K N 1.689 122.079 120.400 -0.016 0.000 2.183 91 K HA 0.431 4.750 4.320 -0.002 0.000 0.274 91 K C -0.780 175.811 176.600 -0.015 0.000 1.009 91 K CA -0.592 55.691 56.287 -0.007 0.000 0.888 91 K CB 0.693 33.195 32.500 0.005 0.000 1.078 91 K HN 0.206 nan 8.250 nan 0.000 0.459 92 I N 3.956 124.523 120.570 -0.005 0.000 2.330 92 I HA 0.225 4.394 4.170 -0.002 0.000 0.289 92 I C -0.268 175.859 176.117 0.016 0.000 1.001 92 I CA -1.009 60.289 61.300 -0.003 0.000 1.193 92 I CB 0.913 38.912 38.000 -0.002 0.000 1.345 92 I HN 0.317 nan 8.210 nan 0.000 0.461 93 V N 5.526 125.454 119.914 0.022 0.000 2.384 93 V HA 0.450 4.569 4.120 -0.002 0.000 0.287 93 V C 0.161 176.304 176.094 0.081 0.000 1.020 93 V CA -1.102 61.229 62.300 0.051 0.000 0.850 93 V CB 1.262 33.119 31.823 0.057 0.000 0.987 93 V HN 0.949 nan 8.190 nan 0.000 0.436 94 K N 2.940 123.399 120.400 0.097 0.000 2.234 94 K HA 0.360 4.679 4.320 -0.002 0.000 0.282 94 K C -0.549 176.178 176.600 0.211 0.000 1.039 94 K CA -0.564 55.802 56.287 0.131 0.000 0.928 94 K CB 1.253 33.802 32.500 0.081 0.000 1.039 94 K HN 0.649 nan 8.250 nan 0.000 0.470 95 W N 5.637 126.972 121.300 0.057 0.000 2.591 95 W HA 0.031 4.690 4.660 -0.002 0.000 0.330 95 W C -0.189 176.381 176.519 0.085 0.000 1.435 95 W CA -0.061 57.319 57.345 0.057 0.000 1.350 95 W CB -0.177 29.299 29.460 0.026 0.000 1.434 95 W HN 0.827 nan 8.180 nan 0.000 0.553 96 D N 3.937 124.346 120.400 0.016 0.000 2.301 96 D HA 0.458 5.097 4.640 -0.002 0.000 0.287 96 D C 0.206 176.216 176.300 -0.484 0.000 1.179 96 D CA 0.194 54.069 54.000 -0.207 0.000 1.060 96 D CB 0.640 41.444 40.800 0.006 0.000 1.135 96 D HN 0.546 nan 8.370 nan 0.000 0.531 97 R N 0.000 120.405 120.500 -0.158 0.000 2.786 97 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 97 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 97 R CB 0.000 30.178 30.300 -0.203 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535