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 3bze_1_D 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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.615 32.600 0.024 0.000 1.302 1 I N 4.406 124.964 120.570 -0.019 0.000 2.304 1 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 1 I C -0.216 175.939 176.117 0.064 0.000 1.018 1 I CA -0.349 60.943 61.300 -0.013 0.000 1.260 1 I CB 1.504 39.451 38.000 -0.087 0.000 1.390 1 I HN 0.651 nan 8.210 nan 0.000 0.475 2 Q N 6.458 126.323 119.800 0.108 0.000 2.256 2 Q HA 0.535 4.874 4.340 -0.001 0.000 0.257 2 Q C -0.800 175.317 176.000 0.194 0.000 0.936 2 Q CA -0.758 55.163 55.803 0.196 0.000 0.903 2 Q CB 2.181 31.021 28.738 0.170 0.000 1.263 2 Q HN 0.516 nan 8.270 nan 0.000 0.440 3 R N 1.462 122.126 120.500 0.274 0.000 2.476 3 R HA 0.333 4.672 4.340 -0.001 0.000 0.305 3 R C -0.871 175.550 176.300 0.200 0.000 0.965 3 R CA -0.503 55.723 56.100 0.209 0.000 0.867 3 R CB 1.881 32.295 30.300 0.190 0.000 1.176 3 R HN 0.519 nan 8.270 nan 0.000 0.447 4 T N 5.711 120.350 114.554 0.142 0.000 2.916 4 T HA 0.107 4.456 4.350 -0.001 0.000 0.303 4 T C -1.960 172.771 174.700 0.051 0.000 1.025 4 T CA -0.683 61.469 62.100 0.086 0.000 1.142 4 T CB 0.562 69.480 68.868 0.084 0.000 0.947 4 T HN 0.341 nan 8.240 nan 0.000 0.544 5 P HA 0.229 nan 4.420 nan 0.000 0.276 5 P C -0.484 176.839 177.300 0.038 0.000 1.230 5 P CA -0.447 62.669 63.100 0.026 0.000 0.776 5 P CB 0.860 32.407 31.700 -0.255 0.000 0.888 6 K N 2.873 123.322 120.400 0.081 0.000 2.144 6 K HA 0.517 4.836 4.320 -0.001 0.000 0.270 6 K C -0.009 176.620 176.600 0.048 0.000 1.005 6 K CA -0.591 55.731 56.287 0.058 0.000 0.932 6 K CB 0.654 33.189 32.500 0.059 0.000 1.021 6 K HN 0.478 nan 8.250 nan 0.000 0.462 7 I N 2.327 122.937 120.570 0.067 0.000 2.533 7 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 7 I C -0.703 175.510 176.117 0.160 0.000 1.056 7 I CA -0.707 60.650 61.300 0.095 0.000 1.057 7 I CB 2.061 40.099 38.000 0.063 0.000 1.240 7 I HN 0.393 nan 8.210 nan 0.000 0.423 8 Q N 5.040 124.995 119.800 0.259 0.000 2.321 8 Q HA 0.611 4.950 4.340 -0.001 0.000 0.270 8 Q C -1.418 174.873 176.000 0.486 0.000 1.032 8 Q CA -0.795 55.212 55.803 0.340 0.000 0.784 8 Q CB 3.630 32.560 28.738 0.319 0.000 1.264 8 Q HN 0.411 nan 8.270 nan 0.000 0.448 9 V N 3.988 124.171 119.914 0.448 0.000 2.417 9 V HA 0.618 4.737 4.120 -0.001 0.000 0.291 9 V C -1.002 175.435 176.094 0.571 0.000 1.024 9 V CA -0.598 61.925 62.300 0.372 0.000 0.861 9 V CB 0.415 32.406 31.823 0.280 0.000 0.985 9 V HN 0.742 nan 8.190 nan 0.000 0.436 10 Y N 1.489 121.845 120.300 0.093 0.000 2.750 10 Y HA 0.762 5.311 4.550 -0.001 0.000 0.335 10 Y C -0.357 175.488 175.900 -0.091 0.000 1.252 10 Y CA -1.494 56.700 58.100 0.157 0.000 1.064 10 Y CB 0.830 39.407 38.460 0.197 0.000 1.321 10 Y HN 0.539 nan 8.280 nan 0.000 0.451 11 S N 0.109 115.883 115.700 0.124 0.000 2.608 11 S HA 0.462 4.931 4.470 -0.001 0.000 0.291 11 S C 0.601 175.255 174.600 0.090 0.000 1.146 11 S CA -0.581 57.633 58.200 0.023 0.000 1.043 11 S CB 2.157 65.494 63.200 0.228 0.000 1.037 11 S HN 0.984 nan 8.310 nan 0.000 0.520 12 R N 0.442 120.939 120.500 -0.005 0.000 2.237 12 R HA 0.023 4.363 4.340 -0.001 0.000 0.219 12 R C -0.120 175.996 176.300 -0.307 0.000 1.080 12 R CA 1.182 57.173 56.100 -0.183 0.000 0.995 12 R CB -0.014 30.077 30.300 -0.349 0.000 0.875 12 R HN 0.753 nan 8.270 nan 0.000 0.462 13 H N -1.199 117.950 119.070 0.132 0.000 2.961 13 H HA 0.305 4.860 4.556 -0.001 0.000 0.371 13 H C -2.587 172.824 175.328 0.139 0.000 1.190 13 H CA -2.859 53.255 56.048 0.109 0.000 1.138 13 H CB 1.646 31.454 29.762 0.078 0.000 1.816 13 H HN -0.118 nan 8.280 nan 0.000 0.551 14 P HA -0.003 nan 4.420 nan 0.000 0.258 14 P C -0.464 176.960 177.300 0.207 0.000 1.172 14 P CA 0.207 63.430 63.100 0.205 0.000 0.762 14 P CB 0.119 31.901 31.700 0.137 0.000 0.764 15 A N 3.697 126.676 122.820 0.266 0.000 2.520 15 A HA 0.144 4.463 4.320 -0.001 0.000 0.245 15 A C 0.341 178.024 177.584 0.164 0.000 1.072 15 A CA 0.370 52.575 52.037 0.280 0.000 0.761 15 A CB -0.244 19.056 19.000 0.500 0.000 1.004 15 A HN 0.583 nan 8.150 nan 0.000 0.499 16 E N 2.384 122.649 120.200 0.108 0.000 2.281 16 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 16 E C -1.091 175.535 176.600 0.043 0.000 0.893 16 E CA -0.821 55.617 56.400 0.064 0.000 0.798 16 E CB 0.742 30.463 29.700 0.036 0.000 1.245 16 E HN 0.779 nan 8.360 nan 0.000 0.410 17 N N 2.172 120.906 118.700 0.057 0.000 2.365 17 N HA 0.020 4.759 4.740 -0.001 0.000 0.265 17 N C 0.889 176.410 175.510 0.018 0.000 1.288 17 N CA 1.674 54.755 53.050 0.052 0.000 0.869 17 N CB 1.054 39.575 38.487 0.058 0.000 1.071 17 N HN 0.929 nan 8.380 nan 0.000 0.480 18 G N 1.584 110.383 108.800 -0.002 0.000 2.345 18 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 18 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 18 G C 0.019 174.891 174.900 -0.047 0.000 1.058 18 G CA -0.245 44.845 45.100 -0.017 0.000 0.632 18 G HN 0.470 nan 8.290 nan 0.000 0.508 19 K N 1.768 122.136 120.400 -0.054 0.000 2.270 19 K HA 0.567 4.886 4.320 -0.001 0.000 0.276 19 K C 0.759 177.279 176.600 -0.134 0.000 1.023 19 K CA 0.012 56.259 56.287 -0.067 0.000 0.955 19 K CB 1.445 33.920 32.500 -0.041 0.000 0.975 19 K HN 0.275 nan 8.250 nan 0.000 0.471 20 S N 1.764 117.392 115.700 -0.120 0.000 2.598 20 S HA 0.122 4.591 4.470 -0.001 0.000 0.256 20 S C 0.194 174.679 174.600 -0.192 0.000 1.350 20 S CA -0.013 58.077 58.200 -0.184 0.000 0.984 20 S CB 0.305 63.444 63.200 -0.102 0.000 0.930 20 S HN 0.727 nan 8.310 nan 0.000 0.577 21 N N -1.018 117.527 118.700 -0.258 0.000 3.514 21 N HA 0.272 5.011 4.740 -0.001 0.000 0.268 21 N C -2.216 173.319 175.510 0.042 0.000 1.391 21 N CA -0.439 52.580 53.050 -0.051 0.000 0.821 21 N CB 0.085 38.431 38.487 -0.235 0.000 1.563 21 N HN 0.509 nan 8.380 nan 0.000 0.426 22 F N 0.904 120.951 119.950 0.162 0.000 2.540 22 F HA 0.531 5.058 4.527 -0.001 0.000 0.317 22 F C -0.028 175.835 175.800 0.104 0.000 1.104 22 F CA -0.864 57.261 58.000 0.209 0.000 0.913 22 F CB 1.722 40.742 39.000 0.033 0.000 1.170 22 F HN 0.253 nan 8.300 nan 0.000 0.450 23 L N 4.746 125.864 121.223 -0.176 0.000 2.275 23 L HA 0.518 4.857 4.340 -0.001 0.000 0.288 23 L C -0.948 175.690 176.870 -0.385 0.000 1.046 23 L CA -0.270 54.097 54.840 -0.790 0.000 0.805 23 L CB 0.465 41.660 42.059 -1.441 0.000 1.193 23 L HN 0.471 nan 8.230 nan 0.000 0.426 24 N N 3.660 122.061 118.700 -0.498 0.000 2.272 24 N HA 0.466 5.205 4.740 -0.001 0.000 0.305 24 N C -1.564 173.742 175.510 -0.339 0.000 1.103 24 N CA -0.320 52.476 53.050 -0.424 0.000 0.791 24 N CB 2.016 40.005 38.487 -0.830 0.000 1.356 24 N HN 0.644 nan 8.380 nan 0.000 0.486 25 c N 3.015 121.597 118.600 -0.029 0.000 2.442 25 c HA 0.444 5.013 4.570 -0.001 0.000 0.335 25 c C -1.282 173.020 174.090 0.353 0.000 1.134 25 c CA -0.715 55.694 56.329 0.134 0.000 1.344 25 c CB -0.950 41.611 42.510 0.086 0.000 1.956 25 c HN 0.695 nan 8.230 nan 0.000 0.438 26 Y N 6.674 127.152 120.300 0.298 0.000 2.331 26 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 26 Y C -0.244 175.839 175.900 0.305 0.000 0.976 26 Y CA -0.727 57.580 58.100 0.345 0.000 1.137 26 Y CB 1.399 40.103 38.460 0.407 0.000 1.172 26 Y HN 0.674 nan 8.280 nan 0.000 0.478 27 V N 3.680 123.619 119.914 0.042 0.000 2.459 27 V HA 0.944 5.063 4.120 -0.001 0.000 0.295 27 V C -0.493 175.642 176.094 0.068 0.000 1.029 27 V CA -0.228 62.081 62.300 0.015 0.000 0.874 27 V CB 0.792 32.605 31.823 -0.017 0.000 0.985 27 V HN 0.869 nan 8.190 nan 0.000 0.438 28 S N 1.871 117.626 115.700 0.091 0.000 2.656 28 S HA 0.842 5.311 4.470 -0.001 0.000 0.273 28 S C 0.644 175.363 174.600 0.199 0.000 1.168 28 S CA 0.037 58.298 58.200 0.102 0.000 0.817 28 S CB 1.185 64.222 63.200 -0.270 0.000 1.146 28 S HN 2.641 nan 8.310 nan 0.000 0.475 29 G N 0.330 109.163 108.800 0.055 0.000 2.168 29 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.257 29 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.257 29 G C -0.218 174.750 174.900 0.113 0.000 0.997 29 G CA 0.734 45.870 45.100 0.059 0.000 0.708 29 G HN 1.659 nan 8.290 nan 0.000 0.520 30 F N -0.872 119.130 119.950 0.086 0.000 2.470 30 F HA 0.897 5.423 4.527 -0.001 0.000 0.329 30 F C 0.045 176.015 175.800 0.282 0.000 1.072 30 F CA -1.974 56.050 58.000 0.040 0.000 0.989 30 F CB 1.483 40.334 39.000 -0.248 0.000 1.193 30 F HN 0.172 nan 8.300 nan 0.000 0.481 31 H N 2.028 121.337 119.070 0.398 0.000 3.099 31 H HA 0.311 4.867 4.556 -0.001 0.000 0.342 31 H C -3.063 172.547 175.328 0.471 0.000 1.054 31 H CA -1.535 54.776 56.048 0.439 0.000 1.328 31 H CB 3.103 32.999 29.762 0.224 0.000 1.876 31 H HN 0.525 nan 8.280 nan 0.000 0.495 32 P HA 0.024 nan 4.420 nan 0.000 0.275 32 P C 0.542 177.935 177.300 0.155 0.000 1.270 32 P CA -0.185 62.894 63.100 -0.035 0.000 0.791 32 P CB 0.966 32.657 31.700 -0.015 0.000 1.089 33 S N -2.246 113.248 115.700 -0.343 0.000 2.522 33 S HA -0.019 4.450 4.470 -0.001 0.000 0.227 33 S C 0.550 175.135 174.600 -0.026 0.000 0.986 33 S CA 0.174 58.113 58.200 -0.434 0.000 0.929 33 S CB -0.718 61.534 63.200 -1.580 0.000 0.769 33 S HN 0.399 nan 8.310 nan 0.000 0.529 34 D N 1.798 122.178 120.400 -0.034 0.000 2.450 34 D HA 0.400 5.039 4.640 -0.001 0.000 0.247 34 D C -0.357 175.982 176.300 0.065 0.000 1.162 34 D CA 0.610 54.602 54.000 -0.012 0.000 0.879 34 D CB 0.882 41.651 40.800 -0.052 0.000 1.163 34 D HN 0.355 nan 8.370 nan 0.000 0.472 35 I N 0.843 121.433 120.570 0.034 0.000 2.800 35 I HA 0.111 4.280 4.170 -0.001 0.000 0.294 35 I C -1.501 174.597 176.117 -0.032 0.000 1.538 35 I CA -0.568 60.727 61.300 -0.007 0.000 1.010 35 I CB 2.196 40.083 38.000 -0.188 0.000 1.381 35 I HN 0.121 nan 8.210 nan 0.000 0.462 36 E N 5.087 125.238 120.200 -0.083 0.000 2.171 36 E HA 0.667 5.016 4.350 -0.001 0.000 0.271 36 E C -1.614 174.838 176.600 -0.248 0.000 0.916 36 E CA -0.703 55.628 56.400 -0.115 0.000 0.774 36 E CB 2.462 32.111 29.700 -0.084 0.000 1.128 36 E HN 0.330 nan 8.360 nan 0.000 0.403 37 V N 4.080 123.742 119.914 -0.420 0.000 2.569 37 V HA 0.321 4.440 4.120 -0.001 0.000 0.301 37 V C -0.839 174.946 176.094 -0.514 0.000 1.044 37 V CA -0.895 61.012 62.300 -0.656 0.000 0.874 37 V CB 1.964 32.912 31.823 -1.458 0.000 1.002 37 V HN 0.669 nan 8.190 nan 0.000 0.424 38 D N 4.104 124.325 120.400 -0.298 0.000 2.619 38 D HA 0.598 5.237 4.640 -0.001 0.000 0.241 38 D C -0.828 175.391 176.300 -0.136 0.000 1.087 38 D CA -0.358 53.532 54.000 -0.182 0.000 0.851 38 D CB 3.069 43.798 40.800 -0.118 0.000 1.474 38 D HN 0.304 nan 8.370 nan 0.000 0.478 39 L N 1.923 123.087 121.223 -0.099 0.000 2.295 39 L HA 0.497 4.836 4.340 -0.001 0.000 0.285 39 L C -0.200 176.654 176.870 -0.027 0.000 1.035 39 L CA -0.686 54.112 54.840 -0.070 0.000 0.806 39 L CB 1.167 43.167 42.059 -0.097 0.000 1.214 39 L HN 0.127 nan 8.230 nan 0.000 0.426 40 L N 3.235 124.465 121.223 0.012 0.000 2.342 40 L HA 0.566 4.905 4.340 -0.001 0.000 0.271 40 L C -0.354 176.526 176.870 0.017 0.000 1.008 40 L CA -0.766 54.081 54.840 0.011 0.000 0.818 40 L CB 2.190 44.242 42.059 -0.012 0.000 1.296 40 L HN 0.529 nan 8.230 nan 0.000 0.427 41 K N 2.164 122.515 120.400 -0.080 0.000 2.483 41 K HA 0.303 4.622 4.320 -0.001 0.000 0.256 41 K C -0.333 176.130 176.600 -0.230 0.000 0.961 41 K CA -0.448 55.648 56.287 -0.318 0.000 0.873 41 K CB 0.590 32.972 32.500 -0.196 0.000 1.107 41 K HN 0.662 nan 8.250 nan 0.000 0.432 42 N N 3.346 121.890 118.700 -0.260 0.000 2.710 42 N HA -0.271 4.468 4.740 -0.001 0.000 0.249 42 N C 0.591 176.051 175.510 -0.083 0.000 1.059 42 N CA 1.044 54.008 53.050 -0.142 0.000 0.720 42 N CB -0.944 37.468 38.487 -0.125 0.000 0.983 42 N HN 1.061 nan 8.380 nan 0.000 0.544 43 G N -1.303 107.456 108.800 -0.070 0.000 2.284 43 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.247 43 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.247 43 G C -0.107 174.769 174.900 -0.040 0.000 1.012 43 G CA 0.420 45.494 45.100 -0.043 0.000 0.618 43 G HN 0.528 nan 8.290 nan 0.000 0.521 44 E N 1.046 121.217 120.200 -0.048 0.000 2.200 44 E HA 0.417 4.766 4.350 -0.001 0.000 0.283 44 E C 0.803 177.383 176.600 -0.033 0.000 1.015 44 E CA -0.777 55.601 56.400 -0.037 0.000 0.819 44 E CB 0.762 30.441 29.700 -0.035 0.000 1.081 44 E HN 0.389 nan 8.360 nan 0.000 0.397 45 R N 3.583 124.065 120.500 -0.030 0.000 2.638 45 R HA -0.002 4.337 4.340 -0.001 0.000 0.268 45 R C -0.497 175.790 176.300 -0.023 0.000 1.006 45 R CA 0.236 56.318 56.100 -0.030 0.000 1.088 45 R CB 0.320 30.599 30.300 -0.035 0.000 0.950 45 R HN 0.504 nan 8.270 nan 0.000 0.419 46 I N 4.288 124.845 120.570 -0.022 0.000 2.315 46 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 46 I C 0.657 176.754 176.117 -0.032 0.000 1.006 46 I CA -0.373 60.919 61.300 -0.013 0.000 1.265 46 I CB 1.516 39.516 38.000 -0.000 0.000 1.387 46 I HN 0.617 nan 8.210 nan 0.000 0.475 47 E N 5.558 125.741 120.200 -0.028 0.000 2.397 47 E HA 0.142 4.492 4.350 -0.001 0.000 0.254 47 E C -0.245 176.325 176.600 -0.051 0.000 1.231 47 E CA -0.531 55.846 56.400 -0.037 0.000 0.954 47 E CB 0.351 30.034 29.700 -0.028 0.000 1.024 47 E HN 0.361 nan 8.360 nan 0.000 0.481 48 K N -0.592 119.771 120.400 -0.062 0.000 3.372 48 K HA -0.142 4.177 4.320 -0.001 0.000 0.272 48 K C -1.495 175.036 176.600 -0.114 0.000 1.037 48 K CA -0.125 56.117 56.287 -0.075 0.000 0.777 48 K CB -1.171 31.297 32.500 -0.053 0.000 1.347 48 K HN 0.152 nan 8.250 nan 0.000 0.460 49 V N 1.471 121.296 119.914 -0.148 0.000 2.407 49 V HA 0.198 4.317 4.120 -0.001 0.000 0.291 49 V C 0.449 176.344 176.094 -0.331 0.000 1.018 49 V CA -0.641 61.532 62.300 -0.212 0.000 0.842 49 V CB 1.699 33.445 31.823 -0.127 0.000 0.996 49 V HN 0.272 nan 8.190 nan 0.000 0.426 50 E N 3.736 123.604 120.200 -0.554 0.000 2.330 50 E HA 0.681 5.030 4.350 -0.001 0.000 0.256 50 E C -1.061 175.198 176.600 -0.569 0.000 1.146 50 E CA -0.692 55.344 56.400 -0.607 0.000 0.945 50 E CB 1.141 30.517 29.700 -0.540 0.000 1.182 50 E HN 0.890 nan 8.360 nan 0.000 0.480 51 H N -2.176 116.688 119.070 -0.342 0.000 3.129 51 H HA 0.227 4.782 4.556 -0.001 0.000 0.342 51 H C -0.873 174.381 175.328 -0.123 0.000 1.092 51 H CA -1.477 54.347 56.048 -0.373 0.000 1.310 51 H CB -0.182 29.004 29.762 -0.960 0.000 1.932 51 H HN 0.455 nan 8.280 nan 0.000 0.507 52 S N 1.629 117.377 115.700 0.080 0.000 2.587 52 S HA 0.070 4.539 4.470 -0.001 0.000 0.260 52 S C -0.059 174.469 174.600 -0.119 0.000 1.353 52 S CA -0.429 57.794 58.200 0.037 0.000 0.995 52 S CB 0.461 63.720 63.200 0.099 0.000 0.912 52 S HN 0.633 nan 8.310 nan 0.000 0.568 53 D N 0.808 121.159 120.400 -0.083 0.000 2.424 53 D HA 0.099 4.738 4.640 -0.001 0.000 0.244 53 D C 0.121 176.347 176.300 -0.123 0.000 1.134 53 D CA -0.235 53.693 54.000 -0.119 0.000 0.881 53 D CB 0.496 41.254 40.800 -0.070 0.000 1.191 53 D HN 0.532 nan 8.370 nan 0.000 0.445 54 L N 2.627 123.776 121.223 -0.123 0.000 2.742 54 L HA -0.021 4.319 4.340 -0.001 0.000 0.275 54 L C 0.177 177.026 176.870 -0.034 0.000 1.141 54 L CA 0.862 55.658 54.840 -0.074 0.000 0.987 54 L CB -0.295 41.716 42.059 -0.081 0.000 1.319 54 L HN 0.188 nan 8.230 nan 0.000 0.478 55 S N 4.299 119.873 115.700 -0.211 0.000 2.751 55 S HA 0.915 5.384 4.470 -0.001 0.000 0.310 55 S C -0.795 173.610 174.600 -0.325 0.000 1.128 55 S CA -0.509 57.477 58.200 -0.356 0.000 0.931 55 S CB 0.975 63.816 63.200 -0.599 0.000 1.177 55 S HN 0.520 nan 8.310 nan 0.000 0.530 56 F N -0.231 119.545 119.950 -0.290 0.000 2.686 56 F HA 0.809 5.335 4.527 -0.001 0.000 0.311 56 F C -0.304 175.519 175.800 0.038 0.000 1.128 56 F CA -0.923 56.954 58.000 -0.206 0.000 0.946 56 F CB 0.786 39.507 39.000 -0.465 0.000 1.336 56 F HN 0.562 nan 8.300 nan 0.000 0.457 57 S N 0.011 115.898 115.700 0.311 0.000 2.745 57 S HA 0.452 4.921 4.470 -0.001 0.000 0.292 57 S C 0.588 175.170 174.600 -0.029 0.000 1.127 57 S CA -0.777 57.495 58.200 0.121 0.000 1.007 57 S CB 1.509 64.756 63.200 0.078 0.000 1.165 57 S HN 0.770 nan 8.310 nan 0.000 0.544 58 K N 0.964 121.272 120.400 -0.153 0.000 2.144 58 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 58 K C 1.096 177.391 176.600 -0.509 0.000 1.047 58 K CA 1.955 58.052 56.287 -0.317 0.000 0.927 58 K CB -0.541 31.836 32.500 -0.204 0.000 0.716 58 K HN 0.801 nan 8.250 nan 0.000 0.454 59 D N -1.362 118.863 120.400 -0.292 0.000 2.319 59 D HA -0.126 4.514 4.640 -0.001 0.000 0.230 59 D C -0.086 176.150 176.300 -0.107 0.000 1.094 59 D CA -0.014 53.862 54.000 -0.207 0.000 0.856 59 D CB -0.445 40.323 40.800 -0.054 0.000 0.915 59 D HN 0.462 nan 8.370 nan 0.000 0.517 60 W N 0.157 121.401 121.300 -0.093 0.000 1.628 60 W HA -0.292 4.367 4.660 -0.001 0.000 0.245 60 W C 0.457 176.712 176.519 -0.440 0.000 0.995 60 W CA 0.543 57.678 57.345 -0.349 0.000 0.424 60 W CB -2.393 26.814 29.460 -0.422 0.000 2.004 60 W HN 0.202 nan 8.180 nan 0.000 1.271 61 S N 0.974 116.640 115.700 -0.056 0.000 2.564 61 S HA 0.566 5.036 4.470 -0.001 0.000 0.278 61 S C -0.141 174.312 174.600 -0.245 0.000 1.333 61 S CA -0.638 57.494 58.200 -0.114 0.000 1.048 61 S CB 0.729 63.920 63.200 -0.016 0.000 0.900 61 S HN 0.072 nan 8.310 nan 0.000 0.505 62 F N 1.618 121.374 119.950 -0.324 0.000 2.378 62 F HA 0.553 5.080 4.527 -0.001 0.000 0.319 62 F C 0.240 175.653 175.800 -0.646 0.000 1.155 62 F CA -0.577 57.116 58.000 -0.512 0.000 1.157 62 F CB 0.648 39.221 39.000 -0.713 0.000 1.252 62 F HN 0.764 nan 8.300 nan 0.000 0.550 63 Y N -0.576 119.686 120.300 -0.063 0.000 2.482 63 Y HA 0.793 5.343 4.550 -0.001 0.000 0.334 63 Y C -2.109 173.951 175.900 0.265 0.000 1.091 63 Y CA -1.855 56.286 58.100 0.069 0.000 1.027 63 Y CB 0.871 39.356 38.460 0.041 0.000 1.306 63 Y HN 0.462 nan 8.280 nan 0.000 0.446 64 L N 4.202 125.724 121.223 0.498 0.000 2.434 64 L HA 0.574 4.913 4.340 -0.001 0.000 0.260 64 L C -1.585 175.584 176.870 0.500 0.000 0.983 64 L CA -1.193 53.883 54.840 0.393 0.000 0.820 64 L CB 2.522 44.759 42.059 0.297 0.000 1.361 64 L HN 0.726 nan 8.230 nan 0.000 0.410 65 L N 2.053 123.511 121.223 0.392 0.000 2.305 65 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 65 L C -1.458 175.570 176.870 0.264 0.000 1.013 65 L CA 0.008 55.104 54.840 0.428 0.000 0.819 65 L CB 0.881 43.137 42.059 0.328 0.000 1.227 65 L HN 0.282 nan 8.230 nan 0.000 0.417 66 Y N 5.689 126.170 120.300 0.303 0.000 2.377 66 Y HA 0.644 5.194 4.550 -0.001 0.000 0.339 66 Y C -0.672 175.333 175.900 0.175 0.000 1.011 66 Y CA -0.129 58.079 58.100 0.181 0.000 1.093 66 Y CB 1.591 40.093 38.460 0.071 0.000 1.201 66 Y HN 0.622 nan 8.280 nan 0.000 0.455 67 Y N -0.581 119.792 120.300 0.122 0.000 2.592 67 Y HA 0.751 5.300 4.550 -0.001 0.000 0.334 67 Y C -1.144 174.798 175.900 0.071 0.000 1.136 67 Y CA -1.274 56.861 58.100 0.059 0.000 1.042 67 Y CB 1.728 40.234 38.460 0.076 0.000 1.325 67 Y HN 0.514 nan 8.280 nan 0.000 0.457 68 T N 0.926 115.531 114.554 0.085 0.000 2.923 68 T HA 0.291 4.640 4.350 -0.001 0.000 0.311 68 T C -1.373 173.269 174.700 -0.096 0.000 1.183 68 T CA -0.629 61.450 62.100 -0.035 0.000 1.020 68 T CB 1.718 70.511 68.868 -0.125 0.000 1.165 68 T HN 0.977 nan 8.240 nan 0.000 0.482 69 E N 2.005 122.023 120.200 -0.304 0.000 2.392 69 E HA 0.570 4.919 4.350 -0.001 0.000 0.256 69 E C -0.784 175.747 176.600 -0.116 0.000 1.145 69 E CA -0.407 55.624 56.400 -0.616 0.000 0.929 69 E CB 0.461 29.775 29.700 -0.643 0.000 0.998 69 E HN 0.523 nan 8.360 nan 0.000 0.442 70 F N -1.401 118.304 119.950 -0.409 0.000 2.952 70 F HA 0.317 4.843 4.527 -0.002 0.000 0.329 70 F C -1.902 173.779 175.800 -0.200 0.000 1.137 70 F CA -0.941 56.898 58.000 -0.268 0.000 0.889 70 F CB 1.057 39.833 39.000 -0.374 0.000 1.335 70 F HN 0.180 nan 8.300 nan 0.000 0.449 71 T N 4.025 118.341 114.554 -0.397 0.000 2.934 71 T HA 0.469 4.818 4.350 -0.001 0.000 0.328 71 T C -2.860 171.689 174.700 -0.252 0.000 1.068 71 T CA -1.102 60.729 62.100 -0.448 0.000 1.018 71 T CB 1.390 70.157 68.868 -0.168 0.000 1.009 71 T HN 0.547 nan 8.240 nan 0.000 0.471 72 P HA 0.258 nan 4.420 nan 0.000 0.268 72 P C -0.475 176.938 177.300 0.188 0.000 1.208 72 P CA -0.014 63.181 63.100 0.159 0.000 0.777 72 P CB 0.713 32.565 31.700 0.253 0.000 0.875 73 T N 0.327 115.058 114.554 0.296 0.000 2.841 73 T HA 0.140 4.489 4.350 -0.001 0.000 0.296 73 T C 1.037 175.839 174.700 0.170 0.000 1.166 73 T CA -0.424 61.786 62.100 0.183 0.000 1.007 73 T CB 2.058 71.021 68.868 0.159 0.000 1.253 73 T HN 0.430 nan 8.240 nan 0.000 0.511 74 E N 0.726 120.989 120.200 0.104 0.000 2.072 74 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 74 E C 1.838 178.482 176.600 0.072 0.000 0.985 74 E CA 1.511 57.956 56.400 0.075 0.000 0.801 74 E CB 0.087 29.816 29.700 0.047 0.000 0.750 74 E HN 0.577 nan 8.360 nan 0.000 0.452 75 K N -0.022 120.420 120.400 0.069 0.000 2.137 75 K HA 0.012 4.331 4.320 -0.001 0.000 0.202 75 K C 0.131 176.759 176.600 0.047 0.000 1.052 75 K CA 0.575 56.891 56.287 0.048 0.000 0.961 75 K CB 0.023 32.542 32.500 0.031 0.000 0.741 75 K HN -0.080 nan 8.250 nan 0.000 0.452 76 D N 2.715 123.159 120.400 0.074 0.000 2.425 76 D HA -0.017 4.622 4.640 -0.001 0.000 0.247 76 D C -0.738 175.577 176.300 0.025 0.000 1.147 76 D CA 0.440 54.442 54.000 0.004 0.000 0.879 76 D CB 1.199 41.998 40.800 -0.001 0.000 1.179 76 D HN 0.337 nan 8.370 nan 0.000 0.456 77 E N 2.108 122.252 120.200 -0.093 0.000 2.151 77 E HA 0.246 4.595 4.350 -0.001 0.000 0.275 77 E C -1.280 175.255 176.600 -0.108 0.000 0.936 77 E CA -0.607 55.795 56.400 0.003 0.000 0.777 77 E CB 0.644 30.345 29.700 0.002 0.000 1.108 77 E HN 0.279 nan 8.360 nan 0.000 0.401 78 Y N 2.097 122.542 120.300 0.241 0.000 2.528 78 Y HA 0.759 5.308 4.550 -0.001 0.000 0.335 78 Y C 0.246 176.242 175.900 0.159 0.000 1.093 78 Y CA -0.326 57.874 58.100 0.167 0.000 1.134 78 Y CB 2.325 40.865 38.460 0.133 0.000 1.253 78 Y HN 0.670 nan 8.280 nan 0.000 0.478 79 A N 0.311 123.266 122.820 0.225 0.000 2.601 79 A HA 0.595 4.914 4.320 -0.001 0.000 0.291 79 A C -1.950 175.674 177.584 0.067 0.000 1.075 79 A CA -0.735 51.390 52.037 0.147 0.000 0.671 79 A CB 0.883 19.941 19.000 0.096 0.000 1.277 79 A HN 0.798 nan 8.150 nan 0.000 0.417 80 c N 1.007 119.636 118.600 0.048 0.000 2.322 80 c HA 0.820 5.390 4.570 -0.001 0.000 0.324 80 c C 0.083 174.159 174.090 -0.023 0.000 1.284 80 c CA -0.471 55.854 56.329 -0.006 0.000 1.606 80 c CB 0.300 42.814 42.510 0.008 0.000 2.251 80 c HN 0.853 nan 8.230 nan 0.000 0.502 81 R N 4.961 125.423 120.500 -0.064 0.000 2.343 81 R HA 0.742 5.081 4.340 -0.001 0.000 0.320 81 R C -1.767 174.468 176.300 -0.108 0.000 0.956 81 R CA -0.289 55.772 56.100 -0.066 0.000 0.836 81 R CB 1.273 31.536 30.300 -0.061 0.000 1.151 81 R HN 0.644 nan 8.270 nan 0.000 0.450 82 V N 4.318 124.177 119.914 -0.090 0.000 2.540 82 V HA 0.344 4.464 4.120 -0.001 0.000 0.302 82 V C -0.681 175.367 176.094 -0.076 0.000 1.035 82 V CA -0.981 61.247 62.300 -0.119 0.000 0.873 82 V CB 1.823 33.572 31.823 -0.124 0.000 0.992 82 V HN 0.720 nan 8.190 nan 0.000 0.428 83 N N 2.774 121.427 118.700 -0.078 0.000 2.354 83 N HA 0.477 5.217 4.740 -0.001 0.000 0.287 83 N C -1.253 174.265 175.510 0.014 0.000 1.016 83 N CA -0.368 52.663 53.050 -0.032 0.000 0.871 83 N CB 1.236 39.696 38.487 -0.044 0.000 1.299 83 N HN 0.905 nan 8.380 nan 0.000 0.482 84 H N 2.216 121.239 119.070 -0.079 0.000 3.012 84 H HA 0.194 4.749 4.556 -0.001 0.000 0.367 84 H C -0.076 175.240 175.328 -0.021 0.000 1.211 84 H CA -0.517 55.491 56.048 -0.066 0.000 1.139 84 H CB 1.894 31.603 29.762 -0.088 0.000 1.838 84 H HN 0.263 nan 8.280 nan 0.000 0.550 85 V N 3.721 123.256 119.914 -0.631 0.000 3.284 85 V HA -0.171 3.948 4.120 -0.001 0.000 0.273 85 V C 1.425 177.431 176.094 -0.147 0.000 1.178 85 V CA 2.706 64.791 62.300 -0.359 0.000 1.177 85 V CB -0.829 30.771 31.823 -0.373 0.000 0.793 85 V HN 0.842 nan 8.190 nan 0.000 0.536 86 T N -3.069 111.509 114.554 0.039 0.000 3.044 86 T HA 0.360 4.709 4.350 -0.001 0.000 0.260 86 T C 0.227 175.003 174.700 0.126 0.000 1.019 86 T CA -0.203 61.997 62.100 0.167 0.000 0.921 86 T CB -0.059 69.005 68.868 0.326 0.000 1.053 86 T HN 0.288 nan 8.240 nan 0.000 0.533 87 L N 2.603 123.884 121.223 0.097 0.000 2.305 87 L HA 0.432 4.771 4.340 -0.001 0.000 0.284 87 L C 1.372 178.259 176.870 0.028 0.000 1.013 87 L CA -0.827 54.050 54.840 0.061 0.000 0.819 87 L CB 1.744 43.839 42.059 0.059 0.000 1.227 87 L HN 0.181 nan 8.230 nan 0.000 0.417 88 S N 1.661 117.374 115.700 0.023 0.000 2.537 88 S HA -0.086 4.383 4.470 -0.001 0.000 0.240 88 S C 0.373 174.976 174.600 0.005 0.000 0.981 88 S CA 0.259 58.466 58.200 0.011 0.000 0.948 88 S CB -0.399 62.808 63.200 0.012 0.000 0.759 88 S HN 0.769 nan 8.310 nan 0.000 0.531 89 Q N -0.927 118.877 119.800 0.007 0.000 2.574 89 Q HA 0.383 4.722 4.340 -0.001 0.000 0.265 89 Q C -3.450 172.550 176.000 0.000 0.000 0.975 89 Q CA -2.013 53.790 55.803 -0.000 0.000 0.923 89 Q CB 0.382 29.120 28.738 -0.000 0.000 1.518 89 Q HN 0.012 nan 8.270 nan 0.000 0.401 90 P HA -0.067 nan 4.420 nan 0.000 0.261 90 P C -1.032 176.261 177.300 -0.011 0.000 1.183 90 P CA 0.287 63.378 63.100 -0.015 0.000 0.761 90 P CB 0.665 32.349 31.700 -0.027 0.000 0.785 91 K N 4.259 124.654 120.400 -0.010 0.000 2.205 91 K HA 0.418 4.737 4.320 -0.001 0.000 0.279 91 K C -0.541 176.056 176.600 -0.006 0.000 1.027 91 K CA -0.523 55.763 56.287 -0.002 0.000 0.932 91 K CB 0.374 32.877 32.500 0.005 0.000 1.032 91 K HN 0.379 nan 8.250 nan 0.000 0.466 92 I N 4.970 125.543 120.570 0.005 0.000 2.378 92 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 92 I C -1.006 175.129 176.117 0.030 0.000 0.992 92 I CA -1.225 60.082 61.300 0.011 0.000 1.154 92 I CB 1.889 39.895 38.000 0.009 0.000 1.315 92 I HN 0.407 nan 8.210 nan 0.000 0.448 93 V N 7.945 127.886 119.914 0.045 0.000 2.407 93 V HA 0.396 4.516 4.120 -0.001 0.000 0.291 93 V C -0.074 176.082 176.094 0.105 0.000 1.018 93 V CA -0.559 61.784 62.300 0.072 0.000 0.842 93 V CB 1.486 33.358 31.823 0.083 0.000 0.996 93 V HN 0.777 nan 8.190 nan 0.000 0.426 94 K N 4.672 125.137 120.400 0.108 0.000 2.168 94 K HA 0.266 4.585 4.320 -0.001 0.000 0.258 94 K C -0.534 176.208 176.600 0.237 0.000 1.010 94 K CA -0.562 55.816 56.287 0.152 0.000 0.929 94 K CB 0.931 33.493 32.500 0.105 0.000 0.998 94 K HN 0.655 nan 8.250 nan 0.000 0.479 95 W N 2.595 123.949 121.300 0.089 0.000 2.315 95 W HA 0.189 4.848 4.660 -0.002 0.000 0.316 95 W C -0.959 175.627 176.519 0.112 0.000 1.211 95 W CA -0.315 57.094 57.345 0.106 0.000 1.201 95 W CB 0.820 30.346 29.460 0.110 0.000 1.184 95 W HN 0.634 nan 8.180 nan 0.000 0.544 96 D N 5.669 125.848 120.400 -0.368 0.000 2.505 96 D HA 0.136 4.775 4.640 -0.001 0.000 0.250 96 D C 1.307 177.201 176.300 -0.676 0.000 1.164 96 D CA -0.497 53.214 54.000 -0.482 0.000 0.870 96 D CB 1.241 41.956 40.800 -0.142 0.000 1.160 96 D HN 0.697 nan 8.370 nan 0.000 0.549 97 R N 2.269 122.193 120.500 -0.960 0.000 2.249 97 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 97 R C -0.171 176.082 176.300 -0.078 0.000 1.121 97 R CA 1.015 56.825 56.100 -0.484 0.000 0.997 97 R CB 0.069 30.111 30.300 -0.430 0.000 0.867 97 R HN 0.141 nan 8.270 nan 0.000 0.465 98 D N 0.123 120.462 120.400 -0.102 0.000 2.328 98 D HA 0.184 4.823 4.640 -0.001 0.000 0.221 98 D C 0.485 176.800 176.300 0.024 0.000 1.072 98 D CA 0.517 54.507 54.000 -0.017 0.000 0.850 98 D CB 0.315 41.094 40.800 -0.034 0.000 0.922 98 D HN 0.320 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.634 119.600 0.057 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.352 55.300 0.087 0.000 0.988 99 M CB 0.000 32.642 32.600 0.070 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411