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 2v2x_1_E 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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 I N 2.322 122.883 120.570 -0.015 0.000 2.906 1 I HA -0.085 4.084 4.170 -0.001 0.000 0.302 1 I C -0.232 175.930 176.117 0.075 0.000 1.220 1 I CA 1.265 62.559 61.300 -0.010 0.000 1.441 1 I CB -0.072 37.855 38.000 -0.123 0.000 1.336 1 I HN 0.642 nan 8.210 nan 0.000 0.565 2 Q N 6.723 126.588 119.800 0.109 0.000 2.269 2 Q HA 0.468 4.807 4.340 -0.001 0.000 0.263 2 Q C -1.028 175.095 176.000 0.205 0.000 0.983 2 Q CA -0.718 55.204 55.803 0.198 0.000 0.777 2 Q CB 2.696 31.525 28.738 0.151 0.000 1.273 2 Q HN 0.529 nan 8.270 nan 0.000 0.440 3 R N 0.946 121.618 120.500 0.287 0.000 2.562 3 R HA 0.520 4.859 4.340 -0.001 0.000 0.298 3 R C -0.645 175.784 176.300 0.215 0.000 0.961 3 R CA -0.639 55.592 56.100 0.218 0.000 0.881 3 R CB 1.873 32.290 30.300 0.195 0.000 1.159 3 R HN 0.401 nan 8.270 nan 0.000 0.450 4 T N 4.498 119.134 114.554 0.137 0.000 2.897 4 T HA 0.214 4.564 4.350 -0.001 0.000 0.294 4 T C -2.107 172.611 174.700 0.030 0.000 1.004 4 T CA -1.280 60.860 62.100 0.067 0.000 1.106 4 T CB 0.826 69.737 68.868 0.072 0.000 0.949 4 T HN 0.344 nan 8.240 nan 0.000 0.520 5 P HA 0.223 nan 4.420 nan 0.000 0.275 5 P C -0.423 176.894 177.300 0.027 0.000 1.227 5 P CA -0.455 62.648 63.100 0.005 0.000 0.781 5 P CB 0.744 32.297 31.700 -0.246 0.000 0.906 6 K N 2.650 123.095 120.400 0.075 0.000 2.185 6 K HA 0.488 4.808 4.320 -0.001 0.000 0.271 6 K C 0.017 176.652 176.600 0.058 0.000 1.013 6 K CA -0.489 55.837 56.287 0.064 0.000 0.943 6 K CB 0.558 33.105 32.500 0.077 0.000 0.998 6 K HN 0.454 nan 8.250 nan 0.000 0.468 7 I N 2.342 122.955 120.570 0.073 0.000 2.499 7 I HA 0.183 4.353 4.170 -0.001 0.000 0.288 7 I C -0.650 175.564 176.117 0.162 0.000 1.048 7 I CA -0.625 60.732 61.300 0.094 0.000 1.062 7 I CB 1.997 40.029 38.000 0.053 0.000 1.238 7 I HN 0.383 nan 8.210 nan 0.000 0.426 8 Q N 4.898 124.858 119.800 0.266 0.000 2.337 8 Q HA 0.604 4.944 4.340 -0.001 0.000 0.270 8 Q C -1.347 174.939 176.000 0.477 0.000 1.043 8 Q CA -0.729 55.282 55.803 0.347 0.000 0.794 8 Q CB 3.702 32.640 28.738 0.333 0.000 1.281 8 Q HN 0.471 nan 8.270 nan 0.000 0.446 9 V N 4.828 124.996 119.914 0.423 0.000 2.495 9 V HA 0.762 4.882 4.120 -0.001 0.000 0.298 9 V C -1.810 174.608 176.094 0.539 0.000 1.031 9 V CA -0.234 62.273 62.300 0.344 0.000 0.871 9 V CB 0.934 32.885 31.823 0.213 0.000 0.988 9 V HN 0.766 nan 8.190 nan 0.000 0.432 10 Y N 2.346 122.757 120.300 0.186 0.000 2.702 10 Y HA 0.737 5.286 4.550 -0.001 0.000 0.336 10 Y C -0.574 175.376 175.900 0.084 0.000 1.203 10 Y CA -0.763 57.512 58.100 0.291 0.000 1.072 10 Y CB 0.628 39.221 38.460 0.222 0.000 1.327 10 Y HN 0.665 nan 8.280 nan 0.000 0.456 11 S N 1.175 117.104 115.700 0.382 0.000 2.617 11 S HA 0.430 4.900 4.470 -0.001 0.000 0.283 11 S C 0.844 175.591 174.600 0.245 0.000 1.189 11 S CA -0.444 57.885 58.200 0.216 0.000 1.036 11 S CB 2.136 65.611 63.200 0.458 0.000 1.014 11 S HN 1.046 nan 8.310 nan 0.000 0.522 12 R N 0.876 121.459 120.500 0.139 0.000 2.073 12 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 12 R C 0.171 176.359 176.300 -0.187 0.000 1.134 12 R CA 1.241 57.321 56.100 -0.033 0.000 0.952 12 R CB -0.222 30.011 30.300 -0.112 0.000 0.850 12 R HN 0.789 nan 8.270 nan 0.000 0.433 13 H N -0.165 119.018 119.070 0.188 0.000 2.567 13 H HA 0.323 4.879 4.556 -0.001 0.000 0.345 13 H C -2.279 173.159 175.328 0.182 0.000 1.169 13 H CA -2.685 53.453 56.048 0.150 0.000 1.227 13 H CB 1.191 31.023 29.762 0.117 0.000 1.607 13 H HN 0.077 nan 8.280 nan 0.000 0.534 14 P HA -0.019 nan 4.420 nan 0.000 0.262 14 P C -0.545 176.892 177.300 0.229 0.000 1.182 14 P CA 0.073 63.304 63.100 0.217 0.000 0.761 14 P CB 0.226 32.015 31.700 0.148 0.000 0.795 15 A N 3.899 126.884 122.820 0.275 0.000 2.488 15 A HA 0.163 4.483 4.320 -0.001 0.000 0.249 15 A C 0.169 177.838 177.584 0.142 0.000 1.083 15 A CA 0.195 52.395 52.037 0.272 0.000 0.768 15 A CB -0.253 19.030 19.000 0.473 0.000 1.017 15 A HN 0.552 nan 8.150 nan 0.000 0.496 16 E N 2.334 122.580 120.200 0.077 0.000 2.241 16 E HA 0.177 4.527 4.350 -0.001 0.000 0.263 16 E C -1.089 175.515 176.600 0.007 0.000 0.882 16 E CA -1.035 55.388 56.400 0.037 0.000 0.769 16 E CB 1.290 31.001 29.700 0.018 0.000 1.185 16 E HN 0.697 nan 8.360 nan 0.000 0.415 17 N N 1.216 119.928 118.700 0.020 0.000 2.412 17 N HA 0.067 4.807 4.740 -0.001 0.000 0.258 17 N C 1.004 176.504 175.510 -0.017 0.000 1.236 17 N CA 1.347 54.404 53.050 0.012 0.000 0.882 17 N CB 1.023 39.528 38.487 0.031 0.000 1.066 17 N HN 0.920 nan 8.380 nan 0.000 0.465 18 G N 1.269 110.045 108.800 -0.040 0.000 2.179 18 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 18 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 18 G C -0.137 174.722 174.900 -0.068 0.000 0.977 18 G CA 0.097 45.169 45.100 -0.046 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.533 19 K N 1.221 121.566 120.400 -0.092 0.000 2.244 19 K HA 0.556 4.876 4.320 -0.001 0.000 0.260 19 K C 0.637 177.146 176.600 -0.153 0.000 0.951 19 K CA 0.010 56.238 56.287 -0.098 0.000 0.826 19 K CB 1.799 34.256 32.500 -0.072 0.000 1.108 19 K HN 0.419 nan 8.250 nan 0.000 0.433 20 S N 2.476 118.097 115.700 -0.133 0.000 2.568 20 S HA 0.132 4.602 4.470 -0.001 0.000 0.282 20 S C 0.129 174.657 174.600 -0.119 0.000 1.338 20 S CA -0.283 57.825 58.200 -0.154 0.000 1.045 20 S CB 0.588 63.726 63.200 -0.103 0.000 0.873 20 S HN 0.724 nan 8.310 nan 0.000 0.516 21 N N -0.164 118.457 118.700 -0.132 0.000 3.364 21 N HA 0.528 5.268 4.740 -0.001 0.000 0.294 21 N C -2.196 173.395 175.510 0.135 0.000 1.562 21 N CA -0.716 52.394 53.050 0.100 0.000 0.862 21 N CB 1.008 39.469 38.487 -0.044 0.000 1.691 21 N HN 0.589 nan 8.380 nan 0.000 0.572 22 F N 0.791 120.915 119.950 0.291 0.000 2.540 22 F HA 0.530 5.057 4.527 -0.001 0.000 0.317 22 F C -0.194 175.594 175.800 -0.020 0.000 1.104 22 F CA -0.722 57.386 58.000 0.180 0.000 0.913 22 F CB 1.638 40.678 39.000 0.067 0.000 1.170 22 F HN 0.231 nan 8.300 nan 0.000 0.450 23 L N 4.747 125.776 121.223 -0.323 0.000 2.282 23 L HA 0.561 4.901 4.340 -0.001 0.000 0.288 23 L C -0.999 175.615 176.870 -0.426 0.000 1.033 23 L CA -0.198 54.107 54.840 -0.893 0.000 0.807 23 L CB 0.546 41.580 42.059 -1.709 0.000 1.209 23 L HN 0.461 nan 8.230 nan 0.000 0.423 24 N N 3.484 121.876 118.700 -0.513 0.000 2.319 24 N HA 0.463 5.202 4.740 -0.001 0.000 0.305 24 N C -1.513 173.771 175.510 -0.376 0.000 1.103 24 N CA -0.344 52.441 53.050 -0.441 0.000 0.815 24 N CB 1.974 39.923 38.487 -0.896 0.000 1.288 24 N HN 0.635 nan 8.380 nan 0.000 0.493 25 c N 3.064 121.631 118.600 -0.054 0.000 2.344 25 c HA 0.435 5.005 4.570 -0.001 0.000 0.326 25 c C -1.072 173.204 174.090 0.310 0.000 1.201 25 c CA -0.761 55.626 56.329 0.096 0.000 1.410 25 c CB -1.146 41.394 42.510 0.050 0.000 2.070 25 c HN 0.680 nan 8.230 nan 0.000 0.445 26 Y N 6.613 127.085 120.300 0.286 0.000 2.341 26 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 26 Y C -0.080 175.998 175.900 0.297 0.000 0.997 26 Y CA -0.507 57.800 58.100 0.345 0.000 1.149 26 Y CB 1.246 39.964 38.460 0.429 0.000 1.171 26 Y HN 0.671 nan 8.280 nan 0.000 0.494 27 V N 3.655 123.541 119.914 -0.048 0.000 2.495 27 V HA 0.929 5.048 4.120 -0.001 0.000 0.298 27 V C -0.575 175.520 176.094 0.002 0.000 1.031 27 V CA -0.326 61.968 62.300 -0.009 0.000 0.871 27 V CB 0.874 32.707 31.823 0.017 0.000 0.988 27 V HN 0.837 nan 8.190 nan 0.000 0.432 28 S N 1.872 117.605 115.700 0.055 0.000 2.638 28 S HA 0.868 5.338 4.470 -0.001 0.000 0.274 28 S C 0.646 175.357 174.600 0.185 0.000 1.157 28 S CA -0.037 58.203 58.200 0.067 0.000 0.826 28 S CB 1.287 64.382 63.200 -0.175 0.000 1.139 28 S HN 2.634 nan 8.310 nan 0.000 0.474 29 G N 0.298 109.148 108.800 0.083 0.000 2.153 29 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.252 29 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.252 29 G C -0.202 174.779 174.900 0.135 0.000 0.994 29 G CA 0.608 45.759 45.100 0.086 0.000 0.698 29 G HN 1.617 nan 8.290 nan 0.000 0.521 30 F N -0.690 119.317 119.950 0.095 0.000 2.403 30 F HA 0.911 5.438 4.527 -0.001 0.000 0.326 30 F C 0.136 176.123 175.800 0.312 0.000 1.081 30 F CA -1.696 56.343 58.000 0.064 0.000 1.041 30 F CB 1.382 40.246 39.000 -0.226 0.000 1.234 30 F HN 0.185 nan 8.300 nan 0.000 0.503 31 H N 1.071 120.427 119.070 0.477 0.000 3.123 31 H HA 0.302 4.858 4.556 -0.001 0.000 0.346 31 H C -3.005 172.618 175.328 0.492 0.000 1.138 31 H CA -1.462 54.880 56.048 0.490 0.000 1.273 31 H CB 2.946 32.859 29.762 0.251 0.000 1.926 31 H HN 0.470 nan 8.280 nan 0.000 0.524 32 P HA 0.018 nan 4.420 nan 0.000 0.275 32 P C 0.668 178.086 177.300 0.195 0.000 1.270 32 P CA -0.050 63.180 63.100 0.217 0.000 0.791 32 P CB 0.795 32.578 31.700 0.138 0.000 1.089 33 S N -2.626 112.924 115.700 -0.249 0.000 2.496 33 S HA -0.051 4.419 4.470 -0.001 0.000 0.224 33 S C 0.698 175.288 174.600 -0.017 0.000 0.996 33 S CA 0.224 58.154 58.200 -0.448 0.000 0.927 33 S CB -0.921 61.497 63.200 -1.304 0.000 0.774 33 S HN 0.431 nan 8.310 nan 0.000 0.524 34 D N 1.462 121.844 120.400 -0.030 0.000 2.412 34 D HA 0.355 4.995 4.640 -0.001 0.000 0.257 34 D C -0.566 175.734 176.300 -0.001 0.000 1.217 34 D CA 0.333 54.309 54.000 -0.041 0.000 0.897 34 D CB -0.042 40.714 40.800 -0.074 0.000 1.132 34 D HN 0.472 nan 8.370 nan 0.000 0.493 35 I N 2.080 122.619 120.570 -0.052 0.000 2.918 35 I HA 0.285 4.455 4.170 -0.001 0.000 0.301 35 I C -1.453 174.581 176.117 -0.138 0.000 1.312 35 I CA -0.803 60.427 61.300 -0.118 0.000 1.007 35 I CB 2.024 39.787 38.000 -0.396 0.000 1.281 35 I HN 0.297 nan 8.210 nan 0.000 0.440 36 E N 5.794 125.896 120.200 -0.163 0.000 2.176 36 E HA 0.658 5.008 4.350 -0.001 0.000 0.267 36 E C -2.040 174.390 176.600 -0.283 0.000 0.893 36 E CA -0.601 55.694 56.400 -0.176 0.000 0.761 36 E CB 2.031 31.662 29.700 -0.116 0.000 1.133 36 E HN 0.395 nan 8.360 nan 0.000 0.409 37 V N 4.615 124.269 119.914 -0.434 0.000 2.569 37 V HA 0.392 4.512 4.120 -0.001 0.000 0.301 37 V C -0.832 174.965 176.094 -0.494 0.000 1.044 37 V CA -0.906 61.020 62.300 -0.623 0.000 0.874 37 V CB 1.906 32.945 31.823 -1.306 0.000 1.002 37 V HN 0.738 nan 8.190 nan 0.000 0.424 38 D N 3.589 123.818 120.400 -0.285 0.000 2.527 38 D HA 0.633 5.273 4.640 -0.001 0.000 0.233 38 D C -0.861 175.369 176.300 -0.117 0.000 1.063 38 D CA -0.369 53.535 54.000 -0.161 0.000 0.880 38 D CB 3.065 43.806 40.800 -0.099 0.000 1.457 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.507 122.690 121.223 -0.067 0.000 2.309 39 L HA 0.496 4.836 4.340 -0.001 0.000 0.282 39 L C -0.421 176.444 176.870 -0.007 0.000 1.036 39 L CA -0.697 54.120 54.840 -0.039 0.000 0.806 39 L CB 1.237 43.265 42.059 -0.050 0.000 1.220 39 L HN 0.108 nan 8.230 nan 0.000 0.429 40 L N 3.707 124.940 121.223 0.015 0.000 2.341 40 L HA 0.527 4.866 4.340 -0.001 0.000 0.278 40 L C -0.333 176.519 176.870 -0.030 0.000 1.005 40 L CA -0.633 54.206 54.840 -0.003 0.000 0.818 40 L CB 1.954 44.005 42.059 -0.013 0.000 1.259 40 L HN 0.521 nan 8.230 nan 0.000 0.418 41 K N 3.812 124.149 120.400 -0.105 0.000 2.293 41 K HA 0.253 4.573 4.320 -0.001 0.000 0.267 41 K C -0.223 176.232 176.600 -0.242 0.000 1.010 41 K CA -0.476 55.602 56.287 -0.349 0.000 0.875 41 K CB 0.605 32.950 32.500 -0.259 0.000 1.106 41 K HN 0.627 nan 8.250 nan 0.000 0.450 42 N N 3.442 121.983 118.700 -0.264 0.000 2.716 42 N HA -0.234 4.506 4.740 -0.001 0.000 0.250 42 N C 0.552 176.015 175.510 -0.079 0.000 1.033 42 N CA 1.486 54.455 53.050 -0.135 0.000 0.727 42 N CB -1.184 37.235 38.487 -0.113 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -2.658 106.103 108.800 -0.066 0.000 2.199 43 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 43 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 43 G C 0.022 174.900 174.900 -0.037 0.000 0.982 43 G CA 1.118 46.194 45.100 -0.039 0.000 0.632 43 G HN 1.043 nan 8.290 nan 0.000 0.529 44 E N 0.677 120.850 120.200 -0.046 0.000 2.175 44 E HA 0.729 5.079 4.350 -0.001 0.000 0.278 44 E C 0.316 176.899 176.600 -0.028 0.000 0.969 44 E CA -0.292 56.088 56.400 -0.033 0.000 0.796 44 E CB 0.669 nan 29.700 nan 0.000 1.104 44 E HN 0.645 nan 8.360 nan 0.000 0.395 45 R N 2.347 122.835 120.500 -0.021 0.000 2.458 45 R HA 0.139 4.479 4.340 -0.001 0.000 0.303 45 R C -0.244 176.051 176.300 -0.008 0.000 1.013 45 R CA 0.006 56.096 56.100 -0.017 0.000 1.026 45 R CB -0.172 30.117 30.300 -0.019 0.000 0.948 45 R HN 0.658 nan 8.270 nan 0.000 0.417 46 I N 3.877 124.447 120.570 -0.000 0.000 2.474 46 I HA 0.061 4.230 4.170 -0.001 0.000 0.287 46 I C 1.669 177.788 176.117 0.005 0.000 1.048 46 I CA 0.328 61.634 61.300 0.011 0.000 1.383 46 I CB 1.675 39.691 38.000 0.026 0.000 1.412 46 I HN 0.815 nan 8.210 nan 0.000 0.531 47 E N 5.461 125.663 120.200 0.005 0.000 2.140 47 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 47 E C 1.307 177.906 176.600 -0.001 0.000 0.973 47 E CA 0.582 56.984 56.400 0.003 0.000 0.829 47 E CB 0.207 nan 29.700 nan 0.000 0.781 47 E HN 0.401 nan 8.360 nan 0.000 0.466 48 K N 1.559 121.956 120.400 -0.005 0.000 2.518 48 K HA 0.304 4.623 4.320 -0.001 0.000 0.244 48 K C -1.239 175.340 176.600 -0.034 0.000 1.232 48 K CA -0.265 56.012 56.287 -0.017 0.000 1.189 48 K CB -0.451 32.042 32.500 -0.012 0.000 1.737 48 K HN 0.192 nan 8.250 nan 0.000 0.333 49 V N 3.657 123.552 119.914 -0.032 0.000 2.370 49 V HA 0.296 4.416 4.120 -0.001 0.000 0.283 49 V C 0.301 176.322 176.094 -0.123 0.000 1.023 49 V CA -0.849 61.419 62.300 -0.053 0.000 0.857 49 V CB 1.657 33.504 31.823 0.040 0.000 0.985 49 V HN 0.366 nan 8.190 nan 0.000 0.443 50 E N 3.177 123.143 120.200 -0.389 0.000 2.232 50 E HA 0.608 4.957 4.350 -0.001 0.000 0.265 50 E C -0.958 175.228 176.600 -0.690 0.000 1.001 50 E CA -0.546 55.506 56.400 -0.580 0.000 0.870 50 E CB 2.336 31.596 29.700 -0.733 0.000 1.175 50 E HN 0.990 nan 8.360 nan 0.000 0.407 51 H N -3.123 115.640 119.070 -0.511 0.000 2.980 51 H HA 0.429 4.984 4.556 -0.001 0.000 0.367 51 H C -0.523 174.736 175.328 -0.114 0.000 1.206 51 H CA -0.932 54.832 56.048 -0.474 0.000 1.126 51 H CB 0.636 29.710 29.762 -1.147 0.000 1.838 51 H HN 0.374 nan 8.280 nan 0.000 0.552 52 S N 0.792 116.606 115.700 0.190 0.000 2.589 52 S HA 0.071 4.541 4.470 -0.001 0.000 0.265 52 S C -0.262 174.449 174.600 0.184 0.000 1.342 52 S CA -0.625 57.685 58.200 0.184 0.000 1.005 52 S CB 0.348 63.682 63.200 0.224 0.000 0.909 52 S HN 0.678 nan 8.310 nan 0.000 0.555 53 D N 0.925 121.390 120.400 0.109 0.000 2.350 53 D HA 0.169 4.808 4.640 -0.001 0.000 0.249 53 D C 0.203 176.544 176.300 0.069 0.000 1.119 53 D CA -0.369 53.686 54.000 0.091 0.000 0.886 53 D CB 0.570 41.398 40.800 0.046 0.000 1.195 53 D HN 0.490 nan 8.370 nan 0.000 0.437 54 L N 2.119 123.382 121.223 0.066 0.000 2.640 54 L HA -0.008 4.332 4.340 -0.001 0.000 0.280 54 L C 0.206 177.074 176.870 -0.004 0.000 1.229 54 L CA 1.103 55.959 54.840 0.027 0.000 0.919 54 L CB 0.157 42.226 42.059 0.017 0.000 1.168 54 L HN 0.296 nan 8.230 nan 0.000 0.496 55 S N 3.730 119.330 115.700 -0.166 0.000 2.685 55 S HA 0.884 5.354 4.470 -0.001 0.000 0.282 55 S C -1.075 173.272 174.600 -0.421 0.000 1.159 55 S CA -0.484 57.494 58.200 -0.370 0.000 0.833 55 S CB 0.927 63.803 63.200 -0.540 0.000 1.151 55 S HN 0.545 nan 8.310 nan 0.000 0.485 56 F N -0.630 119.104 119.950 -0.361 0.000 2.664 56 F HA 0.851 5.378 4.527 -0.000 0.000 0.317 56 F C -0.222 175.583 175.800 0.009 0.000 1.108 56 F CA -0.927 56.912 58.000 -0.268 0.000 0.957 56 F CB 0.889 39.646 39.000 -0.405 0.000 1.365 56 F HN 0.398 nan 8.300 nan 0.000 0.475 57 S N -0.350 115.520 115.700 0.284 0.000 2.738 57 S HA 0.517 4.986 4.470 -0.001 0.000 0.284 57 S C 1.302 175.899 174.600 -0.005 0.000 1.146 57 S CA -0.143 58.150 58.200 0.156 0.000 0.997 57 S CB 1.383 64.660 63.200 0.128 0.000 1.081 57 S HN 0.986 nan 8.310 nan 0.000 0.553 58 K N 1.042 121.376 120.400 -0.110 0.000 2.113 58 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 58 K C 1.082 177.409 176.600 -0.455 0.000 1.047 58 K CA 2.196 58.324 56.287 -0.266 0.000 0.928 58 K CB -1.368 nan 32.500 nan 0.000 0.716 58 K HN 0.840 nan 8.250 nan 0.000 0.446 59 D N -3.180 117.063 120.400 -0.261 0.000 2.324 59 D HA -0.025 4.615 4.640 -0.001 0.000 0.235 59 D C 0.242 176.484 176.300 -0.097 0.000 1.095 59 D CA 0.126 54.004 54.000 -0.204 0.000 0.871 59 D CB -0.687 40.085 40.800 -0.048 0.000 0.906 59 D HN 0.737 nan 8.370 nan 0.000 0.522 60 W N -0.179 121.088 121.300 -0.055 0.000 1.440 60 W HA -0.289 4.371 4.660 -0.000 0.000 0.242 60 W C 0.356 176.631 176.519 -0.407 0.000 0.991 60 W CA 0.438 57.610 57.345 -0.288 0.000 0.407 60 W CB -2.386 26.872 29.460 -0.337 0.000 1.999 60 W HN 0.202 nan 8.180 nan 0.000 1.219 61 S N 0.982 116.659 115.700 -0.038 0.000 2.564 61 S HA 0.550 5.020 4.470 -0.001 0.000 0.278 61 S C -0.157 174.269 174.600 -0.290 0.000 1.333 61 S CA -0.584 57.547 58.200 -0.114 0.000 1.048 61 S CB 0.683 63.890 63.200 0.011 0.000 0.900 61 S HN 0.070 nan 8.310 nan 0.000 0.505 62 F N 1.995 121.723 119.950 -0.370 0.000 2.380 62 F HA 0.534 5.061 4.527 -0.001 0.000 0.325 62 F C 0.362 175.769 175.800 -0.655 0.000 1.136 62 F CA -0.537 57.090 58.000 -0.622 0.000 1.171 62 F CB 0.618 39.006 39.000 -1.021 0.000 1.230 62 F HN 0.767 nan 8.300 nan 0.000 0.554 63 Y N -0.619 119.621 120.300 -0.099 0.000 2.562 63 Y HA 0.846 5.396 4.550 -0.000 0.000 0.345 63 Y C -2.005 174.001 175.900 0.177 0.000 1.045 63 Y CA -1.715 56.380 58.100 -0.009 0.000 1.028 63 Y CB 1.363 39.807 38.460 -0.027 0.000 1.297 63 Y HN 0.458 nan 8.280 nan 0.000 0.463 64 L N 3.292 124.771 121.223 0.426 0.000 2.472 64 L HA 0.479 4.818 4.340 -0.001 0.000 0.260 64 L C -1.766 175.386 176.870 0.470 0.000 0.963 64 L CA -1.010 54.062 54.840 0.386 0.000 0.829 64 L CB 2.613 44.875 42.059 0.339 0.000 1.348 64 L HN 0.737 nan 8.230 nan 0.000 0.408 65 L N 2.346 123.839 121.223 0.450 0.000 2.305 65 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 65 L C -1.339 175.746 176.870 0.359 0.000 1.013 65 L CA 0.050 55.190 54.840 0.500 0.000 0.819 65 L CB 0.912 43.232 42.059 0.435 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.417 66 Y N 5.438 125.915 120.300 0.294 0.000 2.342 66 Y HA 0.612 5.161 4.550 -0.001 0.000 0.334 66 Y C -0.611 175.402 175.900 0.189 0.000 1.067 66 Y CA -0.091 58.115 58.100 0.177 0.000 1.128 66 Y CB 1.397 39.898 38.460 0.068 0.000 1.200 66 Y HN 0.590 nan 8.280 nan 0.000 0.464 67 Y N -0.807 119.585 120.300 0.153 0.000 2.581 67 Y HA 0.767 5.317 4.550 -0.000 0.000 0.337 67 Y C -0.946 175.031 175.900 0.127 0.000 1.108 67 Y CA -1.228 56.929 58.100 0.096 0.000 1.033 67 Y CB 1.788 40.306 38.460 0.098 0.000 1.318 67 Y HN 0.521 nan 8.280 nan 0.000 0.459 68 T N 0.857 115.543 114.554 0.220 0.000 2.889 68 T HA 0.317 4.666 4.350 -0.001 0.000 0.315 68 T C -1.501 173.145 174.700 -0.089 0.000 1.291 68 T CA -0.751 61.392 62.100 0.072 0.000 1.028 68 T CB 1.527 70.371 68.868 -0.040 0.000 1.235 68 T HN 0.800 nan 8.240 nan 0.000 0.491 69 E N 1.939 121.953 120.200 -0.310 0.000 2.392 69 E HA 0.464 4.814 4.350 -0.001 0.000 0.264 69 E C -0.745 175.765 176.600 -0.149 0.000 1.024 69 E CA -0.027 56.021 56.400 -0.587 0.000 0.903 69 E CB 0.482 29.873 29.700 -0.515 0.000 0.963 69 E HN 0.423 nan 8.360 nan 0.000 0.432 70 F N -1.144 118.562 119.950 -0.407 0.000 2.668 70 F HA 0.442 4.968 4.527 -0.001 0.000 0.309 70 F C -1.219 174.435 175.800 -0.243 0.000 1.117 70 F CA -1.275 56.542 58.000 -0.305 0.000 0.951 70 F CB 1.272 39.987 39.000 -0.475 0.000 1.323 70 F HN 0.062 nan 8.300 nan 0.000 0.451 71 T N 4.602 118.920 114.554 -0.393 0.000 2.977 71 T HA 0.438 4.788 4.350 -0.001 0.000 0.346 71 T C -2.788 171.648 174.700 -0.441 0.000 1.140 71 T CA -1.081 60.751 62.100 -0.447 0.000 1.040 71 T CB 0.998 69.753 68.868 -0.188 0.000 1.046 71 T HN 0.458 nan 8.240 nan 0.000 0.494 72 P HA 0.261 nan 4.420 nan 0.000 0.271 72 P C -0.077 177.227 177.300 0.006 0.000 1.218 72 P CA -0.159 62.782 63.100 -0.265 0.000 0.780 72 P CB 0.738 32.325 31.700 -0.188 0.000 0.901 73 T N -3.436 111.219 114.554 0.168 0.000 2.858 73 T HA 0.563 4.913 4.350 -0.001 0.000 0.285 73 T C 1.385 176.178 174.700 0.154 0.000 1.052 73 T CA -0.025 62.150 62.100 0.125 0.000 1.009 73 T CB 0.487 69.418 68.868 0.104 0.000 1.241 73 T HN 0.253 nan 8.240 nan 0.000 0.542 74 E N 0.684 120.943 120.200 0.098 0.000 2.058 74 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 74 E C 1.876 178.532 176.600 0.094 0.000 0.997 74 E CA 2.118 58.567 56.400 0.082 0.000 0.801 74 E CB -0.989 nan 29.700 nan 0.000 0.746 74 E HN 0.927 nan 8.360 nan 0.000 0.450 75 K N -0.288 120.167 120.400 0.091 0.000 2.242 75 K HA 0.083 4.402 4.320 -0.001 0.000 0.200 75 K C 0.262 176.918 176.600 0.094 0.000 1.050 75 K CA 0.299 56.631 56.287 0.076 0.000 0.981 75 K CB 0.251 32.781 32.500 0.050 0.000 0.795 75 K HN 0.133 nan 8.250 nan 0.000 0.477 76 D N 2.870 123.350 120.400 0.133 0.000 2.424 76 D HA 0.052 4.692 4.640 -0.001 0.000 0.244 76 D C -0.501 175.887 176.300 0.147 0.000 1.134 76 D CA 0.458 54.516 54.000 0.097 0.000 0.881 76 D CB 0.814 41.704 40.800 0.151 0.000 1.191 76 D HN 0.223 nan 8.370 nan 0.000 0.445 77 E N 1.802 121.986 120.200 -0.028 0.000 2.183 77 E HA 0.347 4.697 4.350 -0.001 0.000 0.271 77 E C -0.744 175.775 176.600 -0.135 0.000 0.919 77 E CA -0.657 55.783 56.400 0.067 0.000 0.781 77 E CB 1.512 31.242 29.700 0.050 0.000 1.140 77 E HN 0.358 nan 8.360 nan 0.000 0.402 78 Y N 0.317 120.785 120.300 0.280 0.000 2.524 78 Y HA 0.682 5.231 4.550 -0.000 0.000 0.344 78 Y C 0.084 176.084 175.900 0.166 0.000 1.012 78 Y CA -0.718 57.483 58.100 0.168 0.000 1.068 78 Y CB 2.322 40.811 38.460 0.048 0.000 1.249 78 Y HN 0.634 nan 8.280 nan 0.000 0.468 79 A N 0.419 123.367 122.820 0.212 0.000 2.599 79 A HA 0.672 4.991 4.320 -0.001 0.000 0.290 79 A C -1.901 175.725 177.584 0.070 0.000 1.101 79 A CA -0.742 51.383 52.037 0.146 0.000 0.674 79 A CB 1.103 20.160 19.000 0.095 0.000 1.277 79 A HN 0.838 nan 8.150 nan 0.000 0.419 80 c N 0.650 119.280 118.600 0.050 0.000 2.379 80 c HA 0.862 5.432 4.570 -0.001 0.000 0.323 80 c C -0.072 174.004 174.090 -0.023 0.000 1.262 80 c CA -0.450 55.874 56.329 -0.007 0.000 1.581 80 c CB 0.548 43.058 42.510 -0.001 0.000 2.221 80 c HN 0.901 nan 8.230 nan 0.000 0.497 81 R N 4.645 125.107 120.500 -0.064 0.000 2.480 81 R HA 0.770 5.110 4.340 -0.001 0.000 0.306 81 R C -1.761 174.470 176.300 -0.115 0.000 0.958 81 R CA -0.344 55.716 56.100 -0.067 0.000 0.861 81 R CB 1.500 31.766 30.300 -0.057 0.000 1.171 81 R HN 0.664 nan 8.270 nan 0.000 0.445 82 V N 4.470 124.322 119.914 -0.103 0.000 2.604 82 V HA 0.447 4.566 4.120 -0.001 0.000 0.305 82 V C -0.534 175.502 176.094 -0.097 0.000 1.043 82 V CA -0.978 61.238 62.300 -0.141 0.000 0.888 82 V CB 1.993 33.722 31.823 -0.157 0.000 0.995 82 V HN 0.789 nan 8.190 nan 0.000 0.429 83 N N 2.813 121.450 118.700 -0.105 0.000 2.284 83 N HA 0.556 5.295 4.740 -0.001 0.000 0.300 83 N C -1.230 174.271 175.510 -0.014 0.000 1.047 83 N CA -0.459 52.558 53.050 -0.055 0.000 0.821 83 N CB 2.282 40.733 38.487 -0.060 0.000 1.337 83 N HN 0.875 nan 8.380 nan 0.000 0.482 84 H N 0.391 119.395 119.070 -0.109 0.000 3.014 84 H HA 0.083 4.639 4.556 -0.000 0.000 0.337 84 H C 0.086 175.388 175.328 -0.044 0.000 1.320 84 H CA -0.461 55.527 56.048 -0.100 0.000 1.128 84 H CB 2.111 31.797 29.762 -0.127 0.000 1.862 84 H HN 0.234 nan 8.280 nan 0.000 0.536 85 V N 2.544 122.127 119.914 -0.551 0.000 2.568 85 V HA -0.207 3.913 4.120 -0.001 0.000 0.253 85 V C 2.062 178.121 176.094 -0.060 0.000 1.072 85 V CA 3.039 65.180 62.300 -0.264 0.000 1.084 85 V CB -0.640 31.014 31.823 -0.282 0.000 0.676 85 V HN 0.892 nan 8.190 nan 0.000 0.469 86 T N -2.033 112.583 114.554 0.103 0.000 3.118 86 T HA 0.159 4.509 4.350 -0.001 0.000 0.260 86 T C 0.497 175.264 174.700 0.110 0.000 1.139 86 T CA 0.272 62.474 62.100 0.171 0.000 1.085 86 T CB -0.393 68.655 68.868 0.301 0.000 0.934 86 T HN 0.370 nan 8.240 nan 0.000 0.518 87 L N 2.183 123.457 121.223 0.086 0.000 2.325 87 L HA 0.412 4.751 4.340 -0.001 0.000 0.281 87 L C 1.370 178.253 176.870 0.022 0.000 1.004 87 L CA -0.710 54.161 54.840 0.051 0.000 0.823 87 L CB 1.960 44.047 42.059 0.047 0.000 1.236 87 L HN 0.152 nan 8.230 nan 0.000 0.415 88 S N 1.336 117.046 115.700 0.017 0.000 2.436 88 S HA 0.069 4.539 4.470 -0.001 0.000 0.228 88 S C 0.698 175.298 174.600 0.001 0.000 1.014 88 S CA 0.218 58.422 58.200 0.007 0.000 0.950 88 S CB 0.143 63.347 63.200 0.008 0.000 0.784 88 S HN 0.613 nan 8.310 nan 0.000 0.504 89 Q N 1.059 120.861 119.800 0.003 0.000 2.433 89 Q HA 0.565 4.905 4.340 -0.001 0.000 0.279 89 Q C -3.081 172.916 176.000 -0.006 0.000 1.105 89 Q CA -2.418 53.383 55.803 -0.003 0.000 0.815 89 Q CB 1.121 29.858 28.738 -0.000 0.000 1.403 89 Q HN 0.093 nan 8.270 nan 0.000 0.435 90 P HA 0.050 nan 4.420 nan 0.000 0.268 90 P C -0.668 176.623 177.300 -0.014 0.000 1.205 90 P CA -0.056 63.032 63.100 -0.020 0.000 0.771 90 P CB 0.479 32.164 31.700 -0.025 0.000 0.858 91 K N 3.738 124.126 120.400 -0.019 0.000 2.240 91 K HA 0.436 4.756 4.320 -0.001 0.000 0.271 91 K C -1.023 175.570 176.600 -0.011 0.000 1.018 91 K CA -0.158 56.123 56.287 -0.010 0.000 0.874 91 K CB -0.072 32.422 32.500 -0.010 0.000 1.098 91 K HN 0.334 nan 8.250 nan 0.000 0.458 92 I N 4.962 125.534 120.570 0.002 0.000 2.362 92 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 92 I C -0.861 175.274 176.117 0.031 0.000 0.994 92 I CA -1.288 60.018 61.300 0.011 0.000 1.158 92 I CB 1.922 39.929 38.000 0.011 0.000 1.315 92 I HN 0.220 nan 8.210 nan 0.000 0.451 93 V N 6.756 126.698 119.914 0.046 0.000 2.378 93 V HA 0.291 4.410 4.120 -0.001 0.000 0.288 93 V C 0.123 176.283 176.094 0.110 0.000 1.016 93 V CA -0.958 61.386 62.300 0.074 0.000 0.840 93 V CB 1.469 33.343 31.823 0.085 0.000 0.994 93 V HN 0.641 nan 8.190 nan 0.000 0.431 94 K N 3.315 123.784 120.400 0.114 0.000 2.326 94 K HA 0.136 4.456 4.320 -0.001 0.000 0.275 94 K C -0.435 176.307 176.600 0.237 0.000 1.018 94 K CA -0.377 56.005 56.287 0.159 0.000 0.962 94 K CB 1.030 33.597 32.500 0.111 0.000 0.953 94 K HN 0.671 nan 8.250 nan 0.000 0.475 95 W N 4.234 125.597 121.300 0.104 0.000 2.303 95 W HA 0.019 4.679 4.660 -0.001 0.000 0.318 95 W C -0.406 176.189 176.519 0.127 0.000 1.362 95 W CA 0.002 57.419 57.345 0.120 0.000 1.234 95 W CB 0.384 29.927 29.460 0.139 0.000 1.248 95 W HN 0.438 nan 8.180 nan 0.000 0.546 96 D N 5.912 126.100 120.400 -0.354 0.000 2.425 96 D HA 0.140 4.780 4.640 -0.001 0.000 0.240 96 D C 1.321 177.152 176.300 -0.783 0.000 1.080 96 D CA -0.542 53.164 54.000 -0.490 0.000 0.836 96 D CB 1.254 41.949 40.800 -0.174 0.000 1.125 96 D HN 0.686 nan 8.370 nan 0.000 0.525 97 R N 2.322 122.219 120.500 -1.006 0.000 2.293 97 R HA -0.090 4.250 4.340 -0.001 0.000 0.219 97 R C 0.168 176.363 176.300 -0.176 0.000 1.091 97 R CA 0.846 56.542 56.100 -0.674 0.000 1.004 97 R CB 0.083 30.061 30.300 -0.536 0.000 0.865 97 R HN 0.105 nan 8.270 nan 0.000 0.469 98 D N 0.283 120.584 120.400 -0.165 0.000 2.615 98 D HA 0.270 4.910 4.640 -0.001 0.000 0.236 98 D C -0.352 175.933 176.300 -0.024 0.000 1.233 98 D CA -0.078 53.890 54.000 -0.054 0.000 0.829 98 D CB 0.275 41.045 40.800 -0.050 0.000 1.024 98 D HN 0.202 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.324 55.300 0.039 0.000 0.988 99 M CB 0.000 32.618 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411