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 3h9s_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.285 176.300 -0.024 0.000 1.140 0 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 1.248 121.801 120.570 -0.028 0.000 2.619 1 I HA 0.473 4.644 4.170 0.001 0.000 0.292 1 I C -1.181 174.981 176.117 0.075 0.000 1.100 1 I CA -0.054 61.233 61.300 -0.021 0.000 1.043 1 I CB 2.539 40.477 38.000 -0.103 0.000 1.239 1 I HN 0.714 nan 8.210 nan 0.000 0.420 2 Q N 5.956 125.822 119.800 0.110 0.000 2.257 2 Q HA 0.727 5.068 4.340 0.001 0.000 0.262 2 Q C -0.944 175.182 176.000 0.211 0.000 0.997 2 Q CA -1.039 54.887 55.803 0.204 0.000 0.873 2 Q CB 2.598 31.433 28.738 0.161 0.000 1.312 2 Q HN 0.427 nan 8.270 nan 0.000 0.450 3 R N 0.670 121.357 120.500 0.312 0.000 2.522 3 R HA 0.272 4.613 4.340 0.001 0.000 0.283 3 R C -0.910 175.526 176.300 0.227 0.000 1.074 3 R CA -0.463 55.775 56.100 0.230 0.000 0.925 3 R CB 2.037 32.466 30.300 0.214 0.000 1.205 3 R HN 0.759 nan 8.270 nan 0.000 0.436 4 T N 1.079 115.722 114.554 0.149 0.000 2.940 4 T HA 0.189 4.540 4.350 0.001 0.000 0.309 4 T C -1.935 172.780 174.700 0.024 0.000 1.056 4 T CA -1.223 60.924 62.100 0.079 0.000 1.137 4 T CB 0.517 69.427 68.868 0.071 0.000 0.976 4 T HN 0.251 nan 8.240 nan 0.000 0.547 5 P HA 0.281 nan 4.420 nan 0.000 0.274 5 P C -0.615 176.695 177.300 0.016 0.000 1.231 5 P CA -0.581 62.510 63.100 -0.015 0.000 0.790 5 P CB 0.647 32.229 31.700 -0.197 0.000 0.951 6 K N 2.117 122.546 120.400 0.049 0.000 2.183 6 K HA 0.543 4.863 4.320 0.001 0.000 0.274 6 K C -0.261 176.360 176.600 0.035 0.000 1.009 6 K CA -0.533 55.781 56.287 0.045 0.000 0.888 6 K CB 0.718 33.252 32.500 0.058 0.000 1.078 6 K HN 0.419 nan 8.250 nan 0.000 0.459 7 I N 2.790 123.391 120.570 0.052 0.000 2.436 7 I HA 0.202 4.372 4.170 0.001 0.000 0.289 7 I C -0.554 175.646 176.117 0.138 0.000 1.010 7 I CA -0.635 60.708 61.300 0.072 0.000 1.098 7 I CB 1.849 39.872 38.000 0.039 0.000 1.266 7 I HN 0.369 nan 8.210 nan 0.000 0.434 8 Q N 5.613 125.550 119.800 0.229 0.000 2.330 8 Q HA 0.633 4.974 4.340 0.001 0.000 0.269 8 Q C -1.356 174.906 176.000 0.436 0.000 1.022 8 Q CA -0.869 55.118 55.803 0.307 0.000 0.796 8 Q CB 3.426 32.339 28.738 0.292 0.000 1.271 8 Q HN 0.414 nan 8.270 nan 0.000 0.450 9 V N 3.508 123.662 119.914 0.400 0.000 2.448 9 V HA 0.637 4.758 4.120 0.001 0.000 0.295 9 V C -0.938 175.477 176.094 0.535 0.000 1.025 9 V CA -0.766 61.745 62.300 0.352 0.000 0.859 9 V CB 0.254 32.243 31.823 0.277 0.000 0.988 9 V HN 0.772 nan 8.190 nan 0.000 0.431 10 Y N 1.642 122.024 120.300 0.136 0.000 2.713 10 Y HA 0.787 5.337 4.550 0.001 0.000 0.335 10 Y C -0.396 175.454 175.900 -0.082 0.000 1.222 10 Y CA -1.071 57.148 58.100 0.198 0.000 1.061 10 Y CB 1.070 39.634 38.460 0.175 0.000 1.314 10 Y HN 0.613 nan 8.280 nan 0.000 0.453 11 S N 1.063 116.837 115.700 0.123 0.000 2.681 11 S HA 0.497 4.967 4.470 0.001 0.000 0.299 11 S C 0.651 175.279 174.600 0.047 0.000 1.113 11 S CA -0.392 57.774 58.200 -0.057 0.000 1.013 11 S CB 2.207 65.493 63.200 0.144 0.000 1.076 11 S HN 1.088 nan 8.310 nan 0.000 0.534 12 R N 0.547 121.009 120.500 -0.063 0.000 2.057 12 R HA 0.009 4.349 4.340 0.001 0.000 0.229 12 R C 0.153 176.321 176.300 -0.219 0.000 1.136 12 R CA 0.953 56.930 56.100 -0.205 0.000 0.952 12 R CB -0.392 29.649 30.300 -0.431 0.000 0.848 12 R HN 0.792 nan 8.270 nan 0.000 0.430 13 H N 0.180 119.321 119.070 0.118 0.000 2.544 13 H HA 0.341 4.898 4.556 0.001 0.000 0.342 13 H C -2.231 173.175 175.328 0.130 0.000 1.185 13 H CA -2.979 53.129 56.048 0.100 0.000 1.264 13 H CB 0.746 30.556 29.762 0.080 0.000 1.607 13 H HN 0.120 nan 8.280 nan 0.000 0.550 14 P HA 0.036 nan 4.420 nan 0.000 0.265 14 P C -0.595 176.825 177.300 0.200 0.000 1.193 14 P CA -0.050 63.168 63.100 0.197 0.000 0.765 14 P CB 0.305 32.087 31.700 0.137 0.000 0.823 15 A N 3.794 126.762 122.820 0.246 0.000 2.451 15 A HA 0.167 4.488 4.320 0.001 0.000 0.266 15 A C 0.164 177.838 177.584 0.151 0.000 1.119 15 A CA 0.136 52.330 52.037 0.261 0.000 0.786 15 A CB -0.309 18.987 19.000 0.493 0.000 1.061 15 A HN 0.528 nan 8.150 nan 0.000 0.503 16 E N 2.744 122.995 120.200 0.085 0.000 2.244 16 E HA 0.134 4.484 4.350 0.001 0.000 0.260 16 E C -1.094 175.512 176.600 0.010 0.000 0.884 16 E CA -0.971 55.455 56.400 0.045 0.000 0.777 16 E CB 1.199 30.916 29.700 0.028 0.000 1.197 16 E HN 0.678 nan 8.360 nan 0.000 0.416 17 N N 1.395 120.110 118.700 0.025 0.000 2.414 17 N HA 0.011 4.752 4.740 0.001 0.000 0.268 17 N C 0.989 176.494 175.510 -0.009 0.000 1.286 17 N CA 1.327 54.386 53.050 0.015 0.000 0.896 17 N CB 0.920 39.427 38.487 0.033 0.000 1.093 17 N HN 0.947 nan 8.380 nan 0.000 0.480 18 G N 1.381 110.160 108.800 -0.035 0.000 2.194 18 G HA2 -0.278 3.683 3.960 0.001 0.000 0.236 18 G HA3 -0.278 3.683 3.960 0.001 0.000 0.236 18 G C 0.276 175.142 174.900 -0.056 0.000 0.987 18 G CA 0.182 45.260 45.100 -0.037 0.000 0.635 18 G HN 0.585 nan 8.290 nan 0.000 0.520 19 K N 1.101 121.459 120.400 -0.071 0.000 2.182 19 K HA 0.665 4.985 4.320 0.001 0.000 0.262 19 K C 0.593 177.119 176.600 -0.123 0.000 0.957 19 K CA 0.012 56.257 56.287 -0.071 0.000 0.842 19 K CB 1.345 33.821 32.500 -0.040 0.000 1.099 19 K HN 0.141 nan 8.250 nan 0.000 0.438 20 S N 2.778 118.417 115.700 -0.102 0.000 2.579 20 S HA 0.224 4.695 4.470 0.001 0.000 0.275 20 S C -0.369 174.179 174.600 -0.087 0.000 1.345 20 S CA -0.209 57.911 58.200 -0.134 0.000 1.031 20 S CB 0.224 63.376 63.200 -0.082 0.000 0.892 20 S HN 0.763 nan 8.310 nan 0.000 0.529 21 N N 0.732 119.349 118.700 -0.138 0.000 3.449 21 N HA 0.440 5.181 4.740 0.001 0.000 0.312 21 N C -2.169 173.392 175.510 0.086 0.000 1.557 21 N CA -0.437 52.647 53.050 0.056 0.000 0.864 21 N CB 0.607 39.055 38.487 -0.064 0.000 1.799 21 N HN 0.526 nan 8.380 nan 0.000 0.554 22 F N 0.989 121.043 119.950 0.173 0.000 2.561 22 F HA 0.493 5.020 4.527 0.001 0.000 0.313 22 F C -0.328 175.399 175.800 -0.121 0.000 1.126 22 F CA -0.690 57.366 58.000 0.093 0.000 0.918 22 F CB 1.677 40.645 39.000 -0.054 0.000 1.199 22 F HN 0.251 nan 8.300 nan 0.000 0.444 23 L N 4.839 125.834 121.223 -0.379 0.000 2.282 23 L HA 0.576 4.917 4.340 0.001 0.000 0.288 23 L C -1.031 175.564 176.870 -0.458 0.000 1.033 23 L CA -0.119 54.193 54.840 -0.879 0.000 0.807 23 L CB 0.537 41.619 42.059 -1.628 0.000 1.209 23 L HN 0.442 nan 8.230 nan 0.000 0.423 24 N N 3.625 121.992 118.700 -0.556 0.000 2.362 24 N HA 0.396 5.137 4.740 0.001 0.000 0.298 24 N C -1.442 173.874 175.510 -0.324 0.000 1.048 24 N CA -0.318 52.447 53.050 -0.475 0.000 0.858 24 N CB 1.752 39.612 38.487 -1.046 0.000 1.218 24 N HN 0.639 nan 8.380 nan 0.000 0.488 25 c N 3.922 122.513 118.600 -0.015 0.000 2.291 25 c HA 0.410 4.980 4.570 0.001 0.000 0.322 25 c C -0.937 173.344 174.090 0.319 0.000 1.205 25 c CA -0.735 55.672 56.329 0.130 0.000 1.495 25 c CB -1.458 41.106 42.510 0.090 0.000 2.127 25 c HN 0.648 nan 8.230 nan 0.000 0.452 26 Y N 6.554 127.019 120.300 0.274 0.000 2.353 26 Y HA 0.543 5.093 4.550 0.001 0.000 0.340 26 Y C -0.012 176.044 175.900 0.259 0.000 0.972 26 Y CA -0.602 57.684 58.100 0.311 0.000 1.157 26 Y CB 1.152 39.838 38.460 0.378 0.000 1.157 26 Y HN 0.631 nan 8.280 nan 0.000 0.495 27 V N 4.015 123.878 119.914 -0.086 0.000 2.370 27 V HA 0.903 5.023 4.120 0.001 0.000 0.283 27 V C -0.496 175.530 176.094 -0.113 0.000 1.023 27 V CA -0.167 62.086 62.300 -0.078 0.000 0.857 27 V CB 0.688 32.497 31.823 -0.024 0.000 0.985 27 V HN 0.816 nan 8.190 nan 0.000 0.443 28 S N 2.389 118.046 115.700 -0.072 0.000 2.651 28 S HA 0.897 5.367 4.470 0.001 0.000 0.279 28 S C 0.641 175.337 174.600 0.160 0.000 1.148 28 S CA -0.047 58.157 58.200 0.007 0.000 0.837 28 S CB 1.394 64.475 63.200 -0.198 0.000 1.138 28 S HN 2.615 nan 8.310 nan 0.000 0.478 29 G N 0.211 109.081 108.800 0.116 0.000 2.143 29 G HA2 -0.172 3.788 3.960 0.001 0.000 0.249 29 G HA3 -0.172 3.788 3.960 0.001 0.000 0.249 29 G C -0.229 174.764 174.900 0.156 0.000 0.981 29 G CA 0.416 45.581 45.100 0.108 0.000 0.665 29 G HN 1.609 nan 8.290 nan 0.000 0.528 30 F N -0.689 119.311 119.950 0.083 0.000 2.457 30 F HA 0.932 5.460 4.527 0.001 0.000 0.330 30 F C 0.109 176.091 175.800 0.303 0.000 1.069 30 F CA -1.659 56.372 58.000 0.052 0.000 1.009 30 F CB 1.417 40.272 39.000 -0.242 0.000 1.276 30 F HN 0.210 nan 8.300 nan 0.000 0.492 31 H N 0.555 119.923 119.070 0.497 0.000 3.153 31 H HA 0.260 4.817 4.556 0.001 0.000 0.323 31 H C -3.090 172.566 175.328 0.546 0.000 1.096 31 H CA -1.204 55.149 56.048 0.508 0.000 1.385 31 H CB 2.795 32.701 29.762 0.240 0.000 2.027 31 H HN 0.474 nan 8.280 nan 0.000 0.499 32 P HA 0.069 nan 4.420 nan 0.000 0.279 32 P C 0.669 178.134 177.300 0.276 0.000 1.282 32 P CA -0.134 63.094 63.100 0.214 0.000 0.788 32 P CB 0.849 32.637 31.700 0.146 0.000 1.139 33 S N -2.016 113.586 115.700 -0.163 0.000 2.428 33 S HA -0.073 4.397 4.470 0.001 0.000 0.230 33 S C 0.148 174.761 174.600 0.021 0.000 1.014 33 S CA 0.282 58.280 58.200 -0.336 0.000 0.957 33 S CB -1.310 61.251 63.200 -1.064 0.000 0.784 33 S HN 0.410 nan 8.310 nan 0.000 0.499 34 D N 1.742 122.131 120.400 -0.017 0.000 2.472 34 D HA 0.461 5.101 4.640 0.001 0.000 0.248 34 D C -0.494 175.814 176.300 0.014 0.000 1.174 34 D CA 0.524 54.508 54.000 -0.026 0.000 0.883 34 D CB 0.238 41.001 40.800 -0.062 0.000 1.149 34 D HN 0.405 nan 8.370 nan 0.000 0.488 35 I N 0.638 121.179 120.570 -0.047 0.000 2.743 35 I HA 0.168 4.338 4.170 0.001 0.000 0.292 35 I C -1.314 174.707 176.117 -0.160 0.000 1.343 35 I CA -0.687 60.531 61.300 -0.137 0.000 1.038 35 I CB 1.850 39.597 38.000 -0.421 0.000 1.311 35 I HN 0.177 nan 8.210 nan 0.000 0.426 36 E N 5.812 125.904 120.200 -0.180 0.000 2.133 36 E HA 0.602 4.952 4.350 0.001 0.000 0.274 36 E C -1.637 174.783 176.600 -0.301 0.000 0.930 36 E CA -0.639 55.645 56.400 -0.194 0.000 0.770 36 E CB 2.108 31.728 29.700 -0.133 0.000 1.104 36 E HN 0.341 nan 8.360 nan 0.000 0.403 37 V N 4.137 123.774 119.914 -0.462 0.000 2.482 37 V HA 0.307 4.427 4.120 0.001 0.000 0.295 37 V C -0.883 174.913 176.094 -0.496 0.000 1.026 37 V CA -0.839 61.079 62.300 -0.636 0.000 0.856 37 V CB 1.918 32.972 31.823 -1.280 0.000 1.001 37 V HN 0.695 nan 8.190 nan 0.000 0.424 38 D N 3.316 123.550 120.400 -0.277 0.000 2.419 38 D HA 0.742 5.382 4.640 0.001 0.000 0.234 38 D C -0.804 175.431 176.300 -0.107 0.000 1.014 38 D CA -0.426 53.479 54.000 -0.159 0.000 0.919 38 D CB 2.252 42.993 40.800 -0.098 0.000 1.366 38 D HN 0.360 nan 8.370 nan 0.000 0.490 39 L N 1.428 122.621 121.223 -0.050 0.000 2.325 39 L HA 0.574 4.914 4.340 0.001 0.000 0.278 39 L C -0.867 176.005 176.870 0.002 0.000 1.023 39 L CA -0.784 54.045 54.840 -0.019 0.000 0.811 39 L CB 1.030 43.080 42.059 -0.015 0.000 1.249 39 L HN 0.159 nan 8.230 nan 0.000 0.431 40 L N 2.901 124.136 121.223 0.020 0.000 2.346 40 L HA 0.572 4.912 4.340 0.001 0.000 0.274 40 L C -0.439 176.416 176.870 -0.024 0.000 1.007 40 L CA -0.676 54.164 54.840 -0.000 0.000 0.818 40 L CB 2.009 44.059 42.059 -0.015 0.000 1.284 40 L HN 0.487 nan 8.230 nan 0.000 0.424 41 K N 2.995 123.328 120.400 -0.111 0.000 2.425 41 K HA 0.284 4.605 4.320 0.001 0.000 0.259 41 K C -0.415 176.040 176.600 -0.241 0.000 0.978 41 K CA -0.452 55.617 56.287 -0.363 0.000 0.883 41 K CB 0.590 32.936 32.500 -0.257 0.000 1.110 41 K HN 0.682 nan 8.250 nan 0.000 0.436 42 N N 3.396 121.944 118.700 -0.253 0.000 2.721 42 N HA -0.243 4.498 4.740 0.001 0.000 0.249 42 N C 0.610 176.076 175.510 -0.073 0.000 1.072 42 N CA 1.469 54.443 53.050 -0.128 0.000 0.710 42 N CB -1.258 37.165 38.487 -0.106 0.000 0.993 42 N HN 1.110 nan 8.380 nan 0.000 0.547 43 G N -0.924 107.839 108.800 -0.062 0.000 2.299 43 G HA2 -0.329 3.632 3.960 0.001 0.000 0.237 43 G HA3 -0.329 3.632 3.960 0.001 0.000 0.237 43 G C -0.127 174.752 174.900 -0.034 0.000 1.027 43 G CA 0.486 45.563 45.100 -0.037 0.000 0.619 43 G HN 0.518 nan 8.290 nan 0.000 0.513 44 E N 0.983 121.159 120.200 -0.041 0.000 2.283 44 E HA 0.399 4.750 4.350 0.001 0.000 0.278 44 E C 0.614 177.199 176.600 -0.026 0.000 1.027 44 E CA -0.753 55.629 56.400 -0.030 0.000 0.843 44 E CB 0.782 30.466 29.700 -0.027 0.000 1.062 44 E HN 0.338 nan 8.360 nan 0.000 0.401 45 R N 4.070 124.559 120.500 -0.018 0.000 2.442 45 R HA 0.124 4.465 4.340 0.001 0.000 0.291 45 R C -0.377 175.921 176.300 -0.003 0.000 1.069 45 R CA -0.184 55.907 56.100 -0.014 0.000 1.022 45 R CB 0.285 30.575 30.300 -0.017 0.000 0.976 45 R HN 0.506 nan 8.270 nan 0.000 0.443 46 I N 4.816 125.389 120.570 0.005 0.000 2.441 46 I HA 0.005 4.176 4.170 0.001 0.000 0.287 46 I C 1.212 177.336 176.117 0.013 0.000 1.049 46 I CA -0.014 61.296 61.300 0.017 0.000 1.381 46 I CB 1.561 39.581 38.000 0.032 0.000 1.409 46 I HN 0.731 nan 8.210 nan 0.000 0.523 47 E N 4.126 124.333 120.200 0.012 0.000 2.042 47 E HA -0.073 4.277 4.350 0.001 0.000 0.189 47 E C 0.647 177.254 176.600 0.011 0.000 0.974 47 E CA 0.711 57.118 56.400 0.011 0.000 0.806 47 E CB 0.157 29.862 29.700 0.009 0.000 0.769 47 E HN 0.385 nan 8.360 nan 0.000 0.451 48 K N 1.906 122.309 120.400 0.005 0.000 2.121 48 K HA 0.140 4.461 4.320 0.001 0.000 0.235 48 K C -1.421 175.166 176.600 -0.020 0.000 1.200 48 K CA -0.102 56.181 56.287 -0.007 0.000 1.115 48 K CB 0.115 32.610 32.500 -0.007 0.000 1.474 48 K HN -0.139 nan 8.250 nan 0.000 0.295 49 V N 2.530 122.433 119.914 -0.019 0.000 2.709 49 V HA 0.307 4.428 4.120 0.001 0.000 0.308 49 V C -0.397 175.642 176.094 -0.091 0.000 1.062 49 V CA -0.892 61.386 62.300 -0.036 0.000 0.901 49 V CB 2.051 33.906 31.823 0.052 0.000 1.003 49 V HN 0.571 nan 8.190 nan 0.000 0.425 50 E N 3.181 123.182 120.200 -0.332 0.000 2.281 50 E HA 0.652 5.003 4.350 0.001 0.000 0.262 50 E C -1.352 174.890 176.600 -0.596 0.000 0.933 50 E CA -0.774 55.340 56.400 -0.477 0.000 0.809 50 E CB 2.289 31.609 29.700 -0.633 0.000 1.242 50 E HN 0.904 nan 8.360 nan 0.000 0.418 51 H N -1.683 117.080 119.070 -0.513 0.000 2.980 51 H HA 0.407 4.964 4.556 0.001 0.000 0.367 51 H C -0.861 174.383 175.328 -0.139 0.000 1.206 51 H CA -0.956 54.801 56.048 -0.485 0.000 1.126 51 H CB 1.127 30.212 29.762 -1.129 0.000 1.838 51 H HN 0.532 nan 8.280 nan 0.000 0.552 52 S N 1.273 117.024 115.700 0.085 0.000 2.634 52 S HA 0.128 4.598 4.470 0.001 0.000 0.261 52 S C -0.138 174.527 174.600 0.109 0.000 1.271 52 S CA -0.764 57.509 58.200 0.121 0.000 0.985 52 S CB 0.725 64.058 63.200 0.221 0.000 0.968 52 S HN 0.617 nan 8.310 nan 0.000 0.568 53 D N 0.585 121.038 120.400 0.088 0.000 2.341 53 D HA 0.218 4.859 4.640 0.001 0.000 0.245 53 D C -0.014 176.347 176.300 0.102 0.000 1.106 53 D CA -0.394 53.657 54.000 0.084 0.000 0.905 53 D CB 0.678 41.505 40.800 0.045 0.000 1.202 53 D HN 0.425 nan 8.370 nan 0.000 0.426 54 L N 1.631 122.911 121.223 0.096 0.000 2.455 54 L HA 0.165 4.506 4.340 0.001 0.000 0.272 54 L C 0.101 176.997 176.870 0.042 0.000 1.174 54 L CA 0.906 55.793 54.840 0.079 0.000 0.869 54 L CB 0.351 42.440 42.059 0.051 0.000 1.130 54 L HN 0.312 nan 8.230 nan 0.000 0.474 55 S N 3.771 119.409 115.700 -0.102 0.000 2.705 55 S HA 0.872 5.343 4.470 0.001 0.000 0.280 55 S C -1.239 173.090 174.600 -0.451 0.000 1.174 55 S CA -0.449 57.550 58.200 -0.335 0.000 0.823 55 S CB 0.826 63.706 63.200 -0.533 0.000 1.162 55 S HN 0.548 nan 8.310 nan 0.000 0.487 56 F N -0.790 118.877 119.950 -0.471 0.000 2.662 56 F HA 0.854 5.382 4.527 0.001 0.000 0.312 56 F C -0.100 175.637 175.800 -0.104 0.000 1.113 56 F CA -0.910 56.879 58.000 -0.353 0.000 0.951 56 F CB 0.993 39.795 39.000 -0.329 0.000 1.344 56 F HN 0.417 nan 8.300 nan 0.000 0.462 57 S N 0.148 115.961 115.700 0.189 0.000 2.690 57 S HA 0.326 4.797 4.470 0.001 0.000 0.285 57 S C 0.927 175.498 174.600 -0.049 0.000 1.135 57 S CA -0.832 57.444 58.200 0.128 0.000 1.020 57 S CB 1.375 64.669 63.200 0.157 0.000 1.159 57 S HN 0.715 nan 8.310 nan 0.000 0.534 58 K N 0.819 121.151 120.400 -0.115 0.000 2.211 58 K HA -0.120 4.200 4.320 0.001 0.000 0.203 58 K C 0.557 176.922 176.600 -0.392 0.000 1.050 58 K CA 1.441 57.576 56.287 -0.255 0.000 0.945 58 K CB -0.341 32.063 32.500 -0.160 0.000 0.732 58 K HN 0.608 nan 8.250 nan 0.000 0.451 59 D N -2.056 118.202 120.400 -0.237 0.000 2.319 59 D HA -0.103 4.538 4.640 0.001 0.000 0.230 59 D C -0.062 176.175 176.300 -0.105 0.000 1.094 59 D CA -0.079 53.814 54.000 -0.178 0.000 0.856 59 D CB -0.517 40.256 40.800 -0.044 0.000 0.915 59 D HN 0.320 nan 8.370 nan 0.000 0.517 60 W N 0.013 121.265 121.300 -0.079 0.000 1.828 60 W HA -0.291 4.369 4.660 0.000 0.000 0.253 60 W C 0.326 176.616 176.519 -0.381 0.000 1.019 60 W CA 0.488 57.676 57.345 -0.262 0.000 0.447 60 W CB -2.466 26.791 29.460 -0.339 0.000 2.033 60 W HN 0.184 nan 8.180 nan 0.000 1.268 61 S N 0.822 116.489 115.700 -0.055 0.000 2.564 61 S HA 0.556 5.026 4.470 0.001 0.000 0.278 61 S C -0.209 174.230 174.600 -0.269 0.000 1.333 61 S CA -0.550 57.586 58.200 -0.105 0.000 1.048 61 S CB 0.763 63.968 63.200 0.008 0.000 0.900 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 1.926 121.651 119.950 -0.376 0.000 2.370 62 F HA 0.566 5.093 4.527 0.001 0.000 0.324 62 F C 0.334 175.777 175.800 -0.594 0.000 1.116 62 F CA -0.591 57.050 58.000 -0.598 0.000 1.123 62 F CB 0.736 39.154 39.000 -0.970 0.000 1.238 62 F HN 0.770 nan 8.300 nan 0.000 0.536 63 Y N 0.270 120.555 120.300 -0.026 0.000 2.638 63 Y HA 0.883 5.433 4.550 0.001 0.000 0.339 63 Y C -2.038 173.998 175.900 0.226 0.000 1.084 63 Y CA -2.333 55.795 58.100 0.046 0.000 1.068 63 Y CB 1.162 39.660 38.460 0.062 0.000 1.294 63 Y HN 0.498 nan 8.280 nan 0.000 0.480 64 L N 2.222 123.783 121.223 0.563 0.000 2.643 64 L HA 0.530 4.871 4.340 0.001 0.000 0.257 64 L C -2.152 175.036 176.870 0.530 0.000 0.922 64 L CA -0.527 54.618 54.840 0.508 0.000 0.909 64 L CB 2.226 44.605 42.059 0.534 0.000 1.424 64 L HN 0.877 nan 8.230 nan 0.000 0.422 65 L N 3.846 125.361 121.223 0.485 0.000 2.356 65 L HA 0.679 5.019 4.340 0.001 0.000 0.277 65 L C -1.723 175.380 176.870 0.388 0.000 0.996 65 L CA -0.061 55.089 54.840 0.517 0.000 0.822 65 L CB 1.495 43.816 42.059 0.436 0.000 1.256 65 L HN 0.484 nan 8.230 nan 0.000 0.413 66 Y N 5.275 125.754 120.300 0.299 0.000 2.377 66 Y HA 0.657 5.208 4.550 0.001 0.000 0.339 66 Y C -0.780 175.241 175.900 0.201 0.000 1.011 66 Y CA -0.182 58.035 58.100 0.195 0.000 1.093 66 Y CB 1.676 40.183 38.460 0.077 0.000 1.201 66 Y HN 0.603 nan 8.280 nan 0.000 0.455 67 Y N -0.512 119.871 120.300 0.140 0.000 2.552 67 Y HA 0.752 5.302 4.550 0.001 0.000 0.337 67 Y C -1.078 174.880 175.900 0.096 0.000 1.094 67 Y CA -1.117 57.025 58.100 0.071 0.000 1.028 67 Y CB 1.808 40.298 38.460 0.050 0.000 1.321 67 Y HN 0.535 nan 8.280 nan 0.000 0.456 68 T N 1.325 115.979 114.554 0.166 0.000 2.868 68 T HA 0.321 4.672 4.350 0.001 0.000 0.306 68 T C -1.479 173.160 174.700 -0.101 0.000 1.224 68 T CA -0.672 61.443 62.100 0.026 0.000 1.012 68 T CB 1.745 70.580 68.868 -0.056 0.000 1.221 68 T HN 0.828 nan 8.240 nan 0.000 0.499 69 E N 1.572 121.605 120.200 -0.278 0.000 2.366 69 E HA 0.530 4.880 4.350 0.001 0.000 0.266 69 E C -0.802 175.736 176.600 -0.104 0.000 1.051 69 E CA -0.174 55.927 56.400 -0.498 0.000 0.884 69 E CB 0.649 30.071 29.700 -0.463 0.000 1.006 69 E HN 0.441 nan 8.360 nan 0.000 0.417 70 F N -1.439 118.284 119.950 -0.379 0.000 2.741 70 F HA 0.483 5.011 4.527 0.001 0.000 0.313 70 F C -1.427 174.245 175.800 -0.214 0.000 1.153 70 F CA -1.217 56.621 58.000 -0.271 0.000 0.931 70 F CB 1.154 39.907 39.000 -0.412 0.000 1.335 70 F HN 0.110 nan 8.300 nan 0.000 0.460 71 T N 2.819 117.146 114.554 -0.378 0.000 3.038 71 T HA 0.464 4.814 4.350 0.001 0.000 0.344 71 T C -2.981 171.512 174.700 -0.345 0.000 1.054 71 T CA -0.930 60.920 62.100 -0.418 0.000 1.092 71 T CB 1.091 69.862 68.868 -0.161 0.000 1.031 71 T HN 0.532 nan 8.240 nan 0.000 0.482 72 P HA 0.410 nan 4.420 nan 0.000 0.274 72 P C -0.061 177.273 177.300 0.056 0.000 1.231 72 P CA -0.184 62.843 63.100 -0.122 0.000 0.790 72 P CB 0.881 32.533 31.700 -0.079 0.000 0.951 73 T N -2.630 112.036 114.554 0.186 0.000 2.858 73 T HA 0.332 4.682 4.350 0.001 0.000 0.285 73 T C 0.977 175.763 174.700 0.144 0.000 1.052 73 T CA -0.611 61.567 62.100 0.130 0.000 1.009 73 T CB 1.398 70.336 68.868 0.117 0.000 1.241 73 T HN 0.300 nan 8.240 nan 0.000 0.542 74 E N 0.213 120.468 120.200 0.092 0.000 2.106 74 E HA -0.105 4.246 4.350 0.001 0.000 0.192 74 E C 1.947 178.593 176.600 0.077 0.000 0.984 74 E CA 1.395 57.838 56.400 0.072 0.000 0.806 74 E CB -0.038 29.688 29.700 0.044 0.000 0.750 74 E HN 0.766 nan 8.360 nan 0.000 0.458 75 K N 0.391 120.837 120.400 0.077 0.000 2.137 75 K HA 0.021 4.341 4.320 0.001 0.000 0.202 75 K C 0.403 177.048 176.600 0.074 0.000 1.052 75 K CA 0.651 56.975 56.287 0.060 0.000 0.961 75 K CB 0.215 32.739 32.500 0.041 0.000 0.741 75 K HN -0.180 nan 8.250 nan 0.000 0.452 76 D N 2.664 123.135 120.400 0.120 0.000 2.383 76 D HA 0.066 4.707 4.640 0.001 0.000 0.252 76 D C -0.763 175.623 176.300 0.143 0.000 1.166 76 D CA 0.281 54.337 54.000 0.092 0.000 0.879 76 D CB 0.967 41.861 40.800 0.156 0.000 1.164 76 D HN 0.266 nan 8.370 nan 0.000 0.462 77 E N 2.137 122.323 120.200 -0.023 0.000 2.133 77 E HA 0.285 4.635 4.350 0.001 0.000 0.274 77 E C -0.725 175.832 176.600 -0.071 0.000 0.930 77 E CA -0.606 55.831 56.400 0.062 0.000 0.770 77 E CB 1.211 30.926 29.700 0.025 0.000 1.104 77 E HN 0.343 nan 8.360 nan 0.000 0.403 78 Y N 1.083 121.544 120.300 0.268 0.000 2.487 78 Y HA 0.704 5.255 4.550 0.001 0.000 0.337 78 Y C 0.279 176.284 175.900 0.175 0.000 1.076 78 Y CA -0.622 57.592 58.100 0.190 0.000 1.115 78 Y CB 2.056 40.604 38.460 0.148 0.000 1.235 78 Y HN 0.605 nan 8.280 nan 0.000 0.468 79 A N 0.442 123.393 122.820 0.219 0.000 2.588 79 A HA 0.712 5.033 4.320 0.001 0.000 0.290 79 A C -1.861 175.774 177.584 0.085 0.000 1.136 79 A CA -0.727 51.400 52.037 0.149 0.000 0.681 79 A CB 1.144 20.196 19.000 0.086 0.000 1.282 79 A HN 0.831 nan 8.150 nan 0.000 0.421 80 c N 0.589 119.223 118.600 0.057 0.000 2.498 80 c HA 0.848 5.419 4.570 0.001 0.000 0.316 80 c C -0.388 173.688 174.090 -0.024 0.000 1.209 80 c CA -0.508 55.825 56.329 0.007 0.000 1.518 80 c CB 0.901 43.421 42.510 0.017 0.000 2.147 80 c HN 0.901 nan 8.230 nan 0.000 0.483 81 R N 4.742 125.201 120.500 -0.068 0.000 2.393 81 R HA 0.763 5.104 4.340 0.001 0.000 0.315 81 R C -1.747 174.475 176.300 -0.130 0.000 0.952 81 R CA -0.273 55.780 56.100 -0.078 0.000 0.842 81 R CB 1.539 31.800 30.300 -0.065 0.000 1.163 81 R HN 0.684 nan 8.270 nan 0.000 0.450 82 V N 4.052 123.897 119.914 -0.114 0.000 2.604 82 V HA 0.415 4.536 4.120 0.001 0.000 0.305 82 V C -0.576 175.452 176.094 -0.109 0.000 1.043 82 V CA -0.975 61.232 62.300 -0.154 0.000 0.888 82 V CB 1.896 33.624 31.823 -0.159 0.000 0.995 82 V HN 0.735 nan 8.190 nan 0.000 0.429 83 N N 2.067 120.698 118.700 -0.115 0.000 2.225 83 N HA 0.577 5.318 4.740 0.001 0.000 0.298 83 N C -1.319 174.181 175.510 -0.017 0.000 1.076 83 N CA -0.448 52.566 53.050 -0.060 0.000 0.792 83 N CB 1.775 40.221 38.487 -0.067 0.000 1.498 83 N HN 0.926 nan 8.380 nan 0.000 0.474 84 H N 1.389 120.392 119.070 -0.112 0.000 3.081 84 H HA 0.120 4.676 4.556 0.001 0.000 0.322 84 H C 0.404 175.705 175.328 -0.045 0.000 1.266 84 H CA -0.358 55.630 56.048 -0.101 0.000 1.279 84 H CB 1.114 30.797 29.762 -0.132 0.000 1.954 84 H HN 0.269 nan 8.280 nan 0.000 0.530 85 V N 1.336 120.961 119.914 -0.482 0.000 2.660 85 V HA -0.197 3.923 4.120 0.001 0.000 0.257 85 V C 1.944 178.001 176.094 -0.061 0.000 1.088 85 V CA 2.315 64.475 62.300 -0.234 0.000 1.106 85 V CB -1.612 30.071 31.823 -0.234 0.000 0.686 85 V HN 0.784 nan 8.190 nan 0.000 0.481 86 T N -1.615 112.990 114.554 0.085 0.000 3.043 86 T HA 0.228 4.578 4.350 0.001 0.000 0.263 86 T C 0.697 175.458 174.700 0.102 0.000 1.094 86 T CA 0.178 62.370 62.100 0.155 0.000 1.127 86 T CB -0.485 68.556 68.868 0.287 0.000 0.905 86 T HN 0.443 nan 8.240 nan 0.000 0.490 87 L N 3.203 124.483 121.223 0.095 0.000 2.281 87 L HA 0.304 4.645 4.340 0.001 0.000 0.285 87 L C 1.769 178.652 176.870 0.022 0.000 1.074 87 L CA -0.586 54.285 54.840 0.051 0.000 0.817 87 L CB 1.141 43.226 42.059 0.044 0.000 1.168 87 L HN 0.257 nan 8.230 nan 0.000 0.434 88 S N 1.828 117.538 115.700 0.017 0.000 2.419 88 S HA -0.089 4.381 4.470 0.001 0.000 0.233 88 S C 0.624 175.224 174.600 0.000 0.000 1.016 88 S CA 0.648 58.852 58.200 0.007 0.000 0.974 88 S CB 0.005 63.210 63.200 0.008 0.000 0.786 88 S HN 0.755 nan 8.310 nan 0.000 0.492 89 Q N 0.302 120.103 119.800 0.000 0.000 2.462 89 Q HA 0.476 4.816 4.340 0.001 0.000 0.285 89 Q C -3.116 172.879 176.000 -0.008 0.000 1.035 89 Q CA -2.353 53.446 55.803 -0.006 0.000 0.799 89 Q CB 2.074 30.809 28.738 -0.005 0.000 1.452 89 Q HN 0.081 nan 8.270 nan 0.000 0.404 90 P HA 0.008 nan 4.420 nan 0.000 0.267 90 P C -1.313 175.975 177.300 -0.020 0.000 1.200 90 P CA 0.086 63.171 63.100 -0.025 0.000 0.772 90 P CB 0.470 32.150 31.700 -0.034 0.000 0.855 91 K N 2.769 123.154 120.400 -0.026 0.000 2.244 91 K HA 0.474 4.794 4.320 0.001 0.000 0.260 91 K C -0.874 175.716 176.600 -0.018 0.000 0.951 91 K CA -0.498 55.779 56.287 -0.016 0.000 0.826 91 K CB 0.659 33.151 32.500 -0.015 0.000 1.108 91 K HN 0.321 nan 8.250 nan 0.000 0.433 92 I N 5.006 125.574 120.570 -0.003 0.000 2.378 92 I HA 0.279 4.449 4.170 0.001 0.000 0.291 92 I C -0.695 175.436 176.117 0.024 0.000 0.992 92 I CA -1.072 60.232 61.300 0.006 0.000 1.154 92 I CB 1.623 39.627 38.000 0.008 0.000 1.315 92 I HN 0.325 nan 8.210 nan 0.000 0.448 93 V N 6.607 126.545 119.914 0.039 0.000 2.350 93 V HA 0.291 4.411 4.120 0.001 0.000 0.285 93 V C 0.390 176.543 176.094 0.100 0.000 1.014 93 V CA -0.957 61.383 62.300 0.066 0.000 0.831 93 V CB 1.579 33.447 31.823 0.075 0.000 1.000 93 V HN 0.643 nan 8.190 nan 0.000 0.433 94 K N 3.015 123.476 120.400 0.101 0.000 2.326 94 K HA 0.103 4.424 4.320 0.001 0.000 0.275 94 K C -0.349 176.379 176.600 0.214 0.000 1.018 94 K CA -0.451 55.920 56.287 0.140 0.000 0.962 94 K CB 0.969 33.524 32.500 0.093 0.000 0.953 94 K HN 0.700 nan 8.250 nan 0.000 0.475 95 W N 4.938 126.292 121.300 0.090 0.000 2.605 95 W HA -0.011 4.650 4.660 0.001 0.000 0.327 95 W C -0.336 176.249 176.519 0.111 0.000 1.332 95 W CA -0.333 57.074 57.345 0.104 0.000 1.403 95 W CB -0.228 29.297 29.460 0.108 0.000 1.452 95 W HN 0.424 nan 8.180 nan 0.000 0.503 96 D N 4.858 125.159 120.400 -0.166 0.000 2.312 96 D HA 0.114 4.755 4.640 0.001 0.000 0.252 96 D C 1.428 177.318 176.300 -0.683 0.000 1.150 96 D CA -0.009 53.788 54.000 -0.339 0.000 0.870 96 D CB 1.030 41.761 40.800 -0.115 0.000 1.153 96 D HN 0.501 nan 8.370 nan 0.000 0.457 97 R N 2.270 122.288 120.500 -0.804 0.000 2.092 97 R HA -0.071 4.269 4.340 0.001 0.000 0.231 97 R C 0.151 176.298 176.300 -0.255 0.000 1.119 97 R CA 0.948 56.545 56.100 -0.838 0.000 0.970 97 R CB -0.142 29.767 30.300 -0.651 0.000 0.864 97 R HN 0.520 nan 8.270 nan 0.000 0.440 98 D N -0.036 120.271 120.400 -0.156 0.000 3.168 98 D HA 0.207 4.848 4.640 0.001 0.000 0.255 98 D C 0.472 176.772 176.300 0.000 0.000 1.314 98 D CA 0.110 54.087 54.000 -0.038 0.000 0.900 98 D CB 0.259 41.037 40.800 -0.036 0.000 1.072 98 D HN -0.061 nan 8.370 nan 0.000 0.487 99 M N 0.000 119.626 119.600 0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.347 55.300 0.078 0.000 0.988 99 M CB 0.000 32.623 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411