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 2vlk_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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.616 32.600 0.026 0.000 1.302 1 I N 4.454 125.014 120.570 -0.017 0.000 2.353 1 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 1 I C -0.700 175.462 176.117 0.076 0.000 0.992 1 I CA 0.427 61.717 61.300 -0.017 0.000 1.268 1 I CB 1.410 39.349 38.000 -0.102 0.000 1.387 1 I HN 0.764 nan 8.210 nan 0.000 0.478 2 Q N 6.840 126.711 119.800 0.119 0.000 2.423 2 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 2 Q C -1.171 174.949 176.000 0.199 0.000 1.097 2 Q CA -1.056 54.879 55.803 0.220 0.000 0.809 2 Q CB 2.932 31.783 28.738 0.188 0.000 1.391 2 Q HN 0.497 nan 8.270 nan 0.000 0.428 3 R N 0.086 120.752 120.500 0.276 0.000 2.604 3 R HA 0.398 4.738 4.340 -0.000 0.000 0.281 3 R C -0.922 175.508 176.300 0.217 0.000 1.020 3 R CA -0.660 55.566 56.100 0.210 0.000 0.899 3 R CB 1.873 32.287 30.300 0.189 0.000 1.205 3 R HN 0.687 nan 8.270 nan 0.000 0.450 4 T N 0.149 114.790 114.554 0.145 0.000 2.913 4 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 4 T C -2.037 172.688 174.700 0.042 0.000 1.029 4 T CA -1.645 60.505 62.100 0.084 0.000 1.104 4 T CB 0.682 69.595 68.868 0.075 0.000 0.964 4 T HN 0.289 nan 8.240 nan 0.000 0.532 5 P HA 0.150 nan 4.420 nan 0.000 0.268 5 P C -0.368 176.944 177.300 0.020 0.000 1.204 5 P CA -0.347 62.747 63.100 -0.010 0.000 0.768 5 P CB 0.544 32.096 31.700 -0.248 0.000 0.842 6 K N 3.065 123.502 120.400 0.060 0.000 2.270 6 K HA 0.394 4.714 4.320 -0.000 0.000 0.276 6 K C 0.119 176.740 176.600 0.035 0.000 1.023 6 K CA -0.314 56.002 56.287 0.048 0.000 0.955 6 K CB 0.436 32.972 32.500 0.060 0.000 0.975 6 K HN 0.450 nan 8.250 nan 0.000 0.471 7 I N 2.493 123.094 120.570 0.051 0.000 2.447 7 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 7 I C -0.526 175.673 176.117 0.135 0.000 1.023 7 I CA -0.492 60.851 61.300 0.071 0.000 1.083 7 I CB 1.861 39.883 38.000 0.037 0.000 1.245 7 I HN 0.373 nan 8.210 nan 0.000 0.434 8 Q N 5.514 125.451 119.800 0.227 0.000 2.340 8 Q HA 0.668 5.008 4.340 -0.000 0.000 0.268 8 Q C -1.393 174.875 176.000 0.447 0.000 1.031 8 Q CA -0.868 55.126 55.803 0.318 0.000 0.804 8 Q CB 3.448 32.375 28.738 0.316 0.000 1.286 8 Q HN 0.399 nan 8.270 nan 0.000 0.448 9 V N 3.594 123.759 119.914 0.419 0.000 2.444 9 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 9 V C -1.035 175.345 176.094 0.477 0.000 1.022 9 V CA -0.772 61.721 62.300 0.323 0.000 0.850 9 V CB 0.374 32.333 31.823 0.227 0.000 0.992 9 V HN 0.768 nan 8.190 nan 0.000 0.426 10 Y N 1.536 121.864 120.300 0.047 0.000 2.741 10 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 10 Y C -0.338 175.493 175.900 -0.114 0.000 1.226 10 Y CA -1.287 56.885 58.100 0.120 0.000 1.072 10 Y CB 0.876 39.436 38.460 0.166 0.000 1.331 10 Y HN 0.568 nan 8.280 nan 0.000 0.453 11 S N 0.802 116.567 115.700 0.108 0.000 2.617 11 S HA 0.414 4.884 4.470 -0.000 0.000 0.283 11 S C 0.814 175.488 174.600 0.123 0.000 1.189 11 S CA -0.516 57.692 58.200 0.013 0.000 1.036 11 S CB 2.042 65.375 63.200 0.221 0.000 1.014 11 S HN 1.026 nan 8.310 nan 0.000 0.522 12 R N 0.711 121.241 120.500 0.050 0.000 2.120 12 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 12 R C 0.026 176.164 176.300 -0.270 0.000 1.123 12 R CA 1.229 57.275 56.100 -0.091 0.000 0.975 12 R CB -0.105 30.125 30.300 -0.116 0.000 0.866 12 R HN 0.786 nan 8.270 nan 0.000 0.446 13 H N -0.922 118.253 119.070 0.175 0.000 2.865 13 H HA 0.314 4.870 4.556 -0.000 0.000 0.372 13 H C -2.461 172.971 175.328 0.172 0.000 1.173 13 H CA -2.586 53.548 56.048 0.144 0.000 1.147 13 H CB 1.590 31.419 29.762 0.111 0.000 1.805 13 H HN -0.059 nan 8.280 nan 0.000 0.553 14 P HA -0.057 nan 4.420 nan 0.000 0.259 14 P C -0.524 176.914 177.300 0.229 0.000 1.163 14 P CA 0.239 63.470 63.100 0.219 0.000 0.760 14 P CB 0.144 31.936 31.700 0.153 0.000 0.762 15 A N 3.566 126.556 122.820 0.284 0.000 2.545 15 A HA 0.121 4.441 4.320 -0.000 0.000 0.297 15 A C 0.508 178.198 177.584 0.178 0.000 1.340 15 A CA 0.003 52.228 52.037 0.314 0.000 1.016 15 A CB -0.770 18.570 19.000 0.567 0.000 1.122 15 A HN 0.553 nan 8.150 nan 0.000 0.537 16 E N 3.184 123.447 120.200 0.105 0.000 2.191 16 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 16 E C -0.527 176.091 176.600 0.031 0.000 0.972 16 E CA -0.859 55.575 56.400 0.057 0.000 0.804 16 E CB 0.635 30.354 29.700 0.031 0.000 1.110 16 E HN 0.636 nan 8.360 nan 0.000 0.394 17 N N 2.498 121.218 118.700 0.033 0.000 2.497 17 N HA 0.196 4.936 4.740 -0.000 0.000 0.268 17 N C 0.649 176.154 175.510 -0.008 0.000 1.171 17 N CA 1.174 54.237 53.050 0.022 0.000 0.948 17 N CB 1.278 39.786 38.487 0.034 0.000 1.069 17 N HN 0.866 nan 8.380 nan 0.000 0.460 18 G N 1.194 109.977 108.800 -0.030 0.000 2.213 18 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 18 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 18 G C 0.211 175.071 174.900 -0.068 0.000 0.991 18 G CA -0.125 44.951 45.100 -0.039 0.000 0.629 18 G HN 0.530 nan 8.290 nan 0.000 0.517 19 K N 1.226 121.573 120.400 -0.088 0.000 2.206 19 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 19 K C 0.168 176.662 176.600 -0.176 0.000 0.967 19 K CA -0.233 55.991 56.287 -0.104 0.000 0.844 19 K CB 1.387 33.845 32.500 -0.070 0.000 1.099 19 K HN 0.112 nan 8.250 nan 0.000 0.441 20 S N 2.643 118.246 115.700 -0.162 0.000 2.552 20 S HA 0.052 4.522 4.470 -0.000 0.000 0.289 20 S C -0.252 174.241 174.600 -0.177 0.000 1.304 20 S CA 0.104 58.183 58.200 -0.202 0.000 1.063 20 S CB 0.084 63.200 63.200 -0.140 0.000 0.848 20 S HN 0.663 nan 8.310 nan 0.000 0.499 21 N N 1.602 120.153 118.700 -0.248 0.000 3.106 21 N HA 0.455 5.195 4.740 -0.000 0.000 0.253 21 N C -2.097 173.415 175.510 0.004 0.000 1.506 21 N CA -0.544 52.494 53.050 -0.019 0.000 0.876 21 N CB 0.803 39.226 38.487 -0.106 0.000 1.452 21 N HN 0.448 nan 8.380 nan 0.000 0.542 22 F N 0.897 121.000 119.950 0.255 0.000 2.520 22 F HA 0.513 5.040 4.527 -0.000 0.000 0.322 22 F C 0.083 175.866 175.800 -0.029 0.000 1.103 22 F CA -0.777 57.329 58.000 0.176 0.000 0.926 22 F CB 1.557 40.601 39.000 0.074 0.000 1.154 22 F HN 0.233 nan 8.300 nan 0.000 0.453 23 L N 4.784 125.858 121.223 -0.247 0.000 2.275 23 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 23 L C -0.976 175.642 176.870 -0.420 0.000 1.046 23 L CA -0.129 54.244 54.840 -0.779 0.000 0.805 23 L CB 0.398 41.468 42.059 -1.649 0.000 1.193 23 L HN 0.455 nan 8.230 nan 0.000 0.426 24 N N 3.744 122.117 118.700 -0.544 0.000 2.321 24 N HA 0.407 5.147 4.740 -0.000 0.000 0.299 24 N C -1.479 173.808 175.510 -0.372 0.000 1.048 24 N CA -0.349 52.419 53.050 -0.469 0.000 0.836 24 N CB 1.879 39.846 38.487 -0.867 0.000 1.269 24 N HN 0.640 nan 8.380 nan 0.000 0.486 25 c N 3.513 122.087 118.600 -0.043 0.000 2.316 25 c HA 0.445 5.015 4.570 -0.000 0.000 0.324 25 c C -1.013 173.275 174.090 0.331 0.000 1.226 25 c CA -0.721 55.675 56.329 0.111 0.000 1.450 25 c CB -1.242 41.307 42.510 0.064 0.000 2.123 25 c HN 0.659 nan 8.230 nan 0.000 0.454 26 Y N 6.556 127.017 120.300 0.269 0.000 2.353 26 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 26 Y C -0.111 175.953 175.900 0.274 0.000 0.972 26 Y CA -0.628 57.666 58.100 0.323 0.000 1.157 26 Y CB 1.293 39.993 38.460 0.401 0.000 1.157 26 Y HN 0.669 nan 8.280 nan 0.000 0.495 27 V N 3.459 123.326 119.914 -0.079 0.000 2.495 27 V HA 0.956 5.076 4.120 -0.000 0.000 0.298 27 V C -0.655 175.429 176.094 -0.016 0.000 1.031 27 V CA -0.324 61.939 62.300 -0.062 0.000 0.871 27 V CB 1.013 32.799 31.823 -0.061 0.000 0.988 27 V HN 0.834 nan 8.190 nan 0.000 0.432 28 S N 1.836 117.567 115.700 0.051 0.000 2.596 28 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 28 S C 0.479 175.202 174.600 0.206 0.000 1.155 28 S CA 0.104 58.377 58.200 0.123 0.000 0.827 28 S CB 1.294 64.388 63.200 -0.177 0.000 1.130 28 S HN 2.680 nan 8.310 nan 0.000 0.467 29 G N 0.292 109.175 108.800 0.138 0.000 2.141 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.231 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.231 29 G C -0.256 174.741 174.900 0.163 0.000 0.984 29 G CA 0.227 45.397 45.100 0.118 0.000 0.660 29 G HN 1.731 nan 8.290 nan 0.000 0.525 30 F N -0.064 119.948 119.950 0.103 0.000 2.432 30 F HA 0.902 5.429 4.527 -0.000 0.000 0.329 30 F C -0.016 175.971 175.800 0.310 0.000 1.076 30 F CA -1.773 56.264 58.000 0.062 0.000 1.018 30 F CB 1.461 40.315 39.000 -0.243 0.000 1.201 30 F HN 0.183 nan 8.300 nan 0.000 0.489 31 H N 2.440 121.769 119.070 0.431 0.000 3.099 31 H HA 0.332 4.888 4.556 -0.000 0.000 0.342 31 H C -3.158 172.445 175.328 0.458 0.000 1.054 31 H CA -1.581 54.730 56.048 0.438 0.000 1.328 31 H CB 3.074 32.972 29.762 0.226 0.000 1.876 31 H HN 0.538 nan 8.280 nan 0.000 0.495 32 P HA 0.088 nan 4.420 nan 0.000 0.293 32 P C 0.578 177.925 177.300 0.079 0.000 1.304 32 P CA -0.190 62.725 63.100 -0.308 0.000 0.767 32 P CB 1.094 32.688 31.700 -0.177 0.000 1.247 33 S N -2.399 113.149 115.700 -0.252 0.000 2.446 33 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 33 S C 0.752 175.370 174.600 0.030 0.000 1.016 33 S CA 0.315 58.288 58.200 -0.378 0.000 0.943 33 S CB -1.050 61.419 63.200 -1.218 0.000 0.786 33 S HN 0.466 nan 8.310 nan 0.000 0.508 34 D N 1.376 121.761 120.400 -0.024 0.000 2.451 34 D HA 0.290 4.930 4.640 -0.000 0.000 0.254 34 D C -0.530 175.796 176.300 0.045 0.000 1.204 34 D CA 0.443 54.435 54.000 -0.012 0.000 0.896 34 D CB -0.058 40.708 40.800 -0.057 0.000 1.136 34 D HN 0.450 nan 8.370 nan 0.000 0.499 35 I N 2.164 122.733 120.570 -0.001 0.000 3.006 35 I HA 0.339 4.509 4.170 -0.000 0.000 0.306 35 I C -1.400 174.655 176.117 -0.104 0.000 1.250 35 I CA -0.838 60.416 61.300 -0.076 0.000 0.996 35 I CB 2.058 39.863 38.000 -0.324 0.000 1.261 35 I HN 0.364 nan 8.210 nan 0.000 0.442 36 E N 5.286 125.390 120.200 -0.160 0.000 2.241 36 E HA 0.589 4.939 4.350 -0.000 0.000 0.263 36 E C -2.139 174.275 176.600 -0.310 0.000 0.882 36 E CA -0.554 55.734 56.400 -0.187 0.000 0.769 36 E CB 2.181 31.807 29.700 -0.123 0.000 1.185 36 E HN 0.353 nan 8.360 nan 0.000 0.415 37 V N 4.339 123.949 119.914 -0.507 0.000 2.483 37 V HA 0.364 4.484 4.120 -0.000 0.000 0.297 37 V C -0.820 174.984 176.094 -0.482 0.000 1.027 37 V CA -0.878 61.023 62.300 -0.665 0.000 0.855 37 V CB 1.858 32.862 31.823 -1.365 0.000 0.995 37 V HN 0.721 nan 8.190 nan 0.000 0.424 38 D N 3.891 124.128 120.400 -0.273 0.000 2.252 38 D HA 0.641 5.281 4.640 -0.000 0.000 0.245 38 D C -0.535 175.695 176.300 -0.117 0.000 1.009 38 D CA -0.249 53.658 54.000 -0.154 0.000 0.870 38 D CB 2.568 43.311 40.800 -0.096 0.000 1.251 38 D HN 0.305 nan 8.370 nan 0.000 0.460 39 L N 1.515 122.697 121.223 -0.068 0.000 2.322 39 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 39 L C -0.286 176.586 176.870 0.004 0.000 1.036 39 L CA -0.760 54.056 54.840 -0.039 0.000 0.807 39 L CB 1.120 43.146 42.059 -0.055 0.000 1.226 39 L HN 0.096 nan 8.230 nan 0.000 0.433 40 L N 3.133 124.379 121.223 0.039 0.000 2.346 40 L HA 0.534 4.874 4.340 -0.000 0.000 0.276 40 L C -0.386 176.533 176.870 0.082 0.000 1.006 40 L CA -0.619 54.246 54.840 0.042 0.000 0.817 40 L CB 2.079 44.148 42.059 0.017 0.000 1.272 40 L HN 0.516 nan 8.230 nan 0.000 0.421 41 K N 3.343 123.747 120.400 0.007 0.000 2.339 41 K HA 0.282 4.602 4.320 -0.000 0.000 0.264 41 K C -0.068 176.426 176.600 -0.177 0.000 0.986 41 K CA -0.445 55.730 56.287 -0.188 0.000 0.866 41 K CB 0.626 33.079 32.500 -0.079 0.000 1.103 41 K HN 0.607 nan 8.250 nan 0.000 0.441 42 N N 3.254 121.813 118.700 -0.235 0.000 2.696 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 42 N C 0.518 175.988 175.510 -0.066 0.000 1.090 42 N CA 1.574 54.547 53.050 -0.129 0.000 0.716 42 N CB -1.042 37.378 38.487 -0.112 0.000 1.020 42 N HN 1.098 nan 8.380 nan 0.000 0.548 43 G N -1.162 107.608 108.800 -0.049 0.000 2.194 43 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.236 43 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.236 43 G C -0.170 174.717 174.900 -0.021 0.000 0.987 43 G CA 0.446 45.531 45.100 -0.026 0.000 0.635 43 G HN 0.508 nan 8.290 nan 0.000 0.520 44 E N 0.243 120.428 120.200 -0.025 0.000 2.191 44 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 44 E C 0.521 177.118 176.600 -0.005 0.000 0.948 44 E CA -0.930 55.461 56.400 -0.015 0.000 0.802 44 E CB 1.076 30.768 29.700 -0.014 0.000 1.137 44 E HN 0.275 nan 8.360 nan 0.000 0.397 45 R N 2.555 123.052 120.500 -0.005 0.000 2.537 45 R HA 0.006 4.346 4.340 -0.000 0.000 0.281 45 R C -0.322 175.983 176.300 0.010 0.000 0.988 45 R CA 0.362 56.461 56.100 -0.003 0.000 1.077 45 R CB 0.152 30.447 30.300 -0.009 0.000 0.932 45 R HN 0.461 nan 8.270 nan 0.000 0.409 46 I N 3.977 124.558 120.570 0.017 0.000 2.440 46 I HA 0.039 4.208 4.170 -0.000 0.000 0.294 46 I C 1.094 177.218 176.117 0.012 0.000 0.995 46 I CA -0.016 61.300 61.300 0.027 0.000 1.306 46 I CB 1.646 39.670 38.000 0.039 0.000 1.407 46 I HN 0.701 nan 8.210 nan 0.000 0.501 47 E N 3.640 123.848 120.200 0.013 0.000 2.244 47 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 47 E C 0.194 176.797 176.600 0.005 0.000 0.939 47 E CA 0.378 56.783 56.400 0.008 0.000 0.884 47 E CB 0.210 29.915 29.700 0.008 0.000 0.850 47 E HN 0.445 nan 8.360 nan 0.000 0.481 48 K N 2.017 122.417 120.400 0.000 0.000 2.758 48 K HA 0.207 4.527 4.320 -0.000 0.000 0.250 48 K C -1.002 175.578 176.600 -0.033 0.000 1.268 48 K CA -0.143 56.138 56.287 -0.011 0.000 1.228 48 K CB 0.774 33.269 32.500 -0.008 0.000 1.715 48 K HN -0.129 nan 8.250 nan 0.000 0.334 49 V N 1.609 121.507 119.914 -0.026 0.000 2.394 49 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 49 V C 0.285 176.330 176.094 -0.082 0.000 1.031 49 V CA -0.688 61.586 62.300 -0.045 0.000 0.881 49 V CB 1.393 33.235 31.823 0.032 0.000 0.982 49 V HN 0.469 nan 8.190 nan 0.000 0.451 50 E N 3.722 123.734 120.200 -0.312 0.000 2.232 50 E HA 0.586 4.936 4.350 -0.000 0.000 0.264 50 E C -1.079 175.286 176.600 -0.392 0.000 0.973 50 E CA -0.689 55.465 56.400 -0.410 0.000 0.849 50 E CB 1.981 31.286 29.700 -0.659 0.000 1.198 50 E HN 0.895 nan 8.360 nan 0.000 0.407 51 H N -1.731 117.137 119.070 -0.336 0.000 2.980 51 H HA 0.379 4.935 4.556 -0.000 0.000 0.367 51 H C -0.803 174.494 175.328 -0.052 0.000 1.206 51 H CA -0.947 54.922 56.048 -0.297 0.000 1.126 51 H CB 1.067 30.323 29.762 -0.843 0.000 1.838 51 H HN 0.511 nan 8.280 nan 0.000 0.552 52 S N 1.030 116.766 115.700 0.060 0.000 2.655 52 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 52 S C -0.239 174.369 174.600 0.013 0.000 1.240 52 S CA -0.799 57.426 58.200 0.043 0.000 0.986 52 S CB 0.643 63.916 63.200 0.123 0.000 0.985 52 S HN 0.620 nan 8.310 nan 0.000 0.562 53 D N 0.973 121.376 120.400 0.005 0.000 2.350 53 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 53 D C 0.052 176.363 176.300 0.019 0.000 1.119 53 D CA -0.407 53.599 54.000 0.009 0.000 0.886 53 D CB 0.633 41.428 40.800 -0.009 0.000 1.195 53 D HN 0.432 nan 8.370 nan 0.000 0.437 54 L N 2.074 123.319 121.223 0.036 0.000 2.628 54 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 54 L C 0.176 177.034 176.870 -0.020 0.000 1.209 54 L CA 1.005 55.857 54.840 0.021 0.000 0.930 54 L CB 0.017 42.092 42.059 0.026 0.000 1.183 54 L HN 0.311 nan 8.230 nan 0.000 0.492 55 S N 3.901 119.489 115.700 -0.187 0.000 2.685 55 S HA 0.886 5.356 4.470 -0.000 0.000 0.282 55 S C -0.999 173.389 174.600 -0.354 0.000 1.159 55 S CA -0.499 57.490 58.200 -0.353 0.000 0.833 55 S CB 0.940 63.811 63.200 -0.547 0.000 1.151 55 S HN 0.511 nan 8.310 nan 0.000 0.485 56 F N -0.680 119.112 119.950 -0.262 0.000 2.664 56 F HA 0.848 5.375 4.527 -0.000 0.000 0.317 56 F C -0.110 175.729 175.800 0.064 0.000 1.108 56 F CA -0.942 56.952 58.000 -0.176 0.000 0.957 56 F CB 0.808 39.609 39.000 -0.331 0.000 1.365 56 F HN 0.401 nan 8.300 nan 0.000 0.475 57 S N 0.638 116.534 115.700 0.327 0.000 2.694 57 S HA 0.242 4.712 4.470 -0.000 0.000 0.278 57 S C 1.072 175.665 174.600 -0.012 0.000 1.152 57 S CA -0.749 57.545 58.200 0.158 0.000 1.010 57 S CB 1.159 64.429 63.200 0.116 0.000 1.104 57 S HN 0.714 nan 8.310 nan 0.000 0.547 58 K N 1.397 121.719 120.400 -0.131 0.000 2.044 58 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 58 K C 1.074 177.410 176.600 -0.440 0.000 1.049 58 K CA 2.121 58.233 56.287 -0.292 0.000 0.927 58 K CB -0.715 31.678 32.500 -0.178 0.000 0.713 58 K HN 0.738 nan 8.250 nan 0.000 0.443 59 D N -2.197 118.075 120.400 -0.213 0.000 2.349 59 D HA -0.134 4.506 4.640 -0.000 0.000 0.224 59 D C 0.121 176.439 176.300 0.031 0.000 1.029 59 D CA 0.200 54.137 54.000 -0.104 0.000 0.879 59 D CB -0.466 40.329 40.800 -0.009 0.000 0.906 59 D HN 0.430 nan 8.370 nan 0.000 0.528 60 W N 0.027 121.285 121.300 -0.070 0.000 1.619 60 W HA -0.269 4.391 4.660 -0.000 0.000 0.250 60 W C 0.279 176.541 176.519 -0.428 0.000 1.014 60 W CA 0.430 57.615 57.345 -0.267 0.000 0.427 60 W CB -2.525 26.712 29.460 -0.371 0.000 2.027 60 W HN 0.182 nan 8.180 nan 0.000 1.216 61 S N 0.252 115.916 115.700 -0.060 0.000 2.617 61 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 61 S C -0.176 174.273 174.600 -0.252 0.000 1.292 61 S CA -0.686 57.430 58.200 -0.140 0.000 1.010 61 S CB 1.199 64.400 63.200 0.002 0.000 0.944 61 S HN 0.046 nan 8.310 nan 0.000 0.536 62 F N 0.967 120.713 119.950 -0.339 0.000 2.380 62 F HA 0.602 5.129 4.527 -0.000 0.000 0.321 62 F C 0.129 175.618 175.800 -0.520 0.000 1.103 62 F CA -0.580 57.097 58.000 -0.538 0.000 1.067 62 F CB 0.892 39.330 39.000 -0.936 0.000 1.265 62 F HN 0.764 nan 8.300 nan 0.000 0.517 63 Y N -0.630 119.665 120.300 -0.009 0.000 2.544 63 Y HA 0.832 5.382 4.550 -0.000 0.000 0.342 63 Y C -2.039 174.023 175.900 0.271 0.000 1.062 63 Y CA -1.850 56.310 58.100 0.099 0.000 1.023 63 Y CB 1.072 39.575 38.460 0.072 0.000 1.308 63 Y HN 0.485 nan 8.280 nan 0.000 0.457 64 L N 3.228 124.756 121.223 0.508 0.000 2.465 64 L HA 0.590 4.930 4.340 -0.000 0.000 0.257 64 L C -1.772 175.408 176.870 0.517 0.000 0.988 64 L CA -1.138 53.971 54.840 0.449 0.000 0.827 64 L CB 2.783 45.080 42.059 0.396 0.000 1.397 64 L HN 0.773 nan 8.230 nan 0.000 0.410 65 L N 1.353 122.834 121.223 0.431 0.000 2.356 65 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 65 L C -1.529 175.524 176.870 0.305 0.000 0.996 65 L CA 0.044 55.162 54.840 0.464 0.000 0.822 65 L CB 1.264 43.538 42.059 0.359 0.000 1.256 65 L HN 0.272 nan 8.230 nan 0.000 0.413 66 Y N 5.198 125.677 120.300 0.299 0.000 2.387 66 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 66 Y C -0.653 175.393 175.900 0.243 0.000 1.067 66 Y CA -0.135 58.103 58.100 0.229 0.000 1.114 66 Y CB 1.586 40.095 38.460 0.082 0.000 1.208 66 Y HN 0.603 nan 8.280 nan 0.000 0.458 67 Y N -1.075 119.309 120.300 0.140 0.000 2.604 67 Y HA 0.698 5.248 4.550 -0.000 0.000 0.331 67 Y C -1.211 174.754 175.900 0.108 0.000 1.158 67 Y CA -1.095 57.047 58.100 0.070 0.000 1.056 67 Y CB 1.782 40.274 38.460 0.054 0.000 1.330 67 Y HN 0.527 nan 8.280 nan 0.000 0.457 68 T N 1.521 116.166 114.554 0.153 0.000 2.956 68 T HA 0.258 4.608 4.350 -0.000 0.000 0.312 68 T C -1.502 173.207 174.700 0.015 0.000 1.151 68 T CA -0.597 61.531 62.100 0.046 0.000 1.024 68 T CB 1.649 70.480 68.868 -0.062 0.000 1.140 68 T HN 0.886 nan 8.240 nan 0.000 0.473 69 E N 2.623 122.740 120.200 -0.138 0.000 2.392 69 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 69 E C -0.774 175.756 176.600 -0.116 0.000 1.024 69 E CA -0.204 55.905 56.400 -0.485 0.000 0.903 69 E CB 0.370 29.755 29.700 -0.526 0.000 0.963 69 E HN 0.449 nan 8.360 nan 0.000 0.432 70 F N 0.132 119.843 119.950 -0.398 0.000 2.741 70 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 70 F C -1.644 174.036 175.800 -0.200 0.000 1.149 70 F CA -1.046 56.797 58.000 -0.261 0.000 0.930 70 F CB 1.321 40.109 39.000 -0.353 0.000 1.312 70 F HN 0.134 nan 8.300 nan 0.000 0.450 71 T N 4.105 118.397 114.554 -0.437 0.000 2.864 71 T HA 0.456 4.806 4.350 -0.000 0.000 0.310 71 T C -2.869 171.589 174.700 -0.403 0.000 1.040 71 T CA -1.136 60.661 62.100 -0.505 0.000 0.977 71 T CB 1.208 69.952 68.868 -0.207 0.000 0.976 71 T HN 0.474 nan 8.240 nan 0.000 0.459 72 P HA 0.206 nan 4.420 nan 0.000 0.268 72 P C -0.145 177.207 177.300 0.086 0.000 1.204 72 P CA -0.092 62.992 63.100 -0.027 0.000 0.768 72 P CB 0.562 32.301 31.700 0.065 0.000 0.842 73 T N -1.985 112.691 114.554 0.203 0.000 2.907 73 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 73 T C 1.057 175.838 174.700 0.135 0.000 1.066 73 T CA -0.725 61.452 62.100 0.127 0.000 1.012 73 T CB 1.822 70.750 68.868 0.100 0.000 1.184 73 T HN 0.355 nan 8.240 nan 0.000 0.522 74 E N 0.141 120.389 120.200 0.081 0.000 2.049 74 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 74 E C 1.747 178.384 176.600 0.061 0.000 1.007 74 E CA 1.274 57.709 56.400 0.060 0.000 0.809 74 E CB 0.068 29.790 29.700 0.036 0.000 0.749 74 E HN 0.437 nan 8.360 nan 0.000 0.450 75 K N 0.651 121.085 120.400 0.057 0.000 2.137 75 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 75 K C 0.270 176.896 176.600 0.044 0.000 1.052 75 K CA 0.314 56.625 56.287 0.039 0.000 0.961 75 K CB -0.204 32.311 32.500 0.025 0.000 0.741 75 K HN 0.134 nan 8.250 nan 0.000 0.452 76 D N 2.004 122.448 120.400 0.072 0.000 2.423 76 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 76 D C 0.145 176.464 176.300 0.032 0.000 1.142 76 D CA 0.510 54.522 54.000 0.019 0.000 0.884 76 D CB 0.694 41.532 40.800 0.064 0.000 1.199 76 D HN 0.129 nan 8.370 nan 0.000 0.438 77 E N 1.448 121.556 120.200 -0.153 0.000 2.256 77 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 77 E C -1.535 174.945 176.600 -0.201 0.000 0.877 77 E CA -0.660 55.719 56.400 -0.035 0.000 0.757 77 E CB 0.977 30.672 29.700 -0.009 0.000 1.183 77 E HN 0.311 nan 8.360 nan 0.000 0.418 78 Y N 1.279 121.723 120.300 0.240 0.000 2.602 78 Y HA 0.826 5.376 4.550 -0.000 0.000 0.342 78 Y C -0.133 175.853 175.900 0.144 0.000 1.029 78 Y CA -0.568 57.621 58.100 0.150 0.000 1.080 78 Y CB 2.638 41.135 38.460 0.062 0.000 1.284 78 Y HN 0.725 nan 8.280 nan 0.000 0.485 79 A N 0.232 123.191 122.820 0.231 0.000 2.605 79 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 79 A C -1.869 175.752 177.584 0.062 0.000 1.062 79 A CA -0.744 51.377 52.037 0.139 0.000 0.682 79 A CB 0.852 19.908 19.000 0.094 0.000 1.278 79 A HN 0.852 nan 8.150 nan 0.000 0.410 80 c N 1.657 120.281 118.600 0.040 0.000 2.358 80 c HA 0.885 5.455 4.570 -0.000 0.000 0.342 80 c C 0.008 174.082 174.090 -0.027 0.000 1.234 80 c CA -0.414 55.906 56.329 -0.015 0.000 1.969 80 c CB 0.611 43.115 42.510 -0.009 0.000 2.346 80 c HN 0.852 nan 8.230 nan 0.000 0.525 81 R N 4.556 125.012 120.500 -0.072 0.000 2.502 81 R HA 0.701 5.041 4.340 -0.000 0.000 0.300 81 R C -2.009 174.217 176.300 -0.124 0.000 0.984 81 R CA -0.276 55.780 56.100 -0.073 0.000 0.882 81 R CB 1.679 31.944 30.300 -0.060 0.000 1.180 81 R HN 0.657 nan 8.270 nan 0.000 0.444 82 V N 4.287 124.135 119.914 -0.110 0.000 2.604 82 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 82 V C -0.280 175.752 176.094 -0.104 0.000 1.043 82 V CA -0.935 61.278 62.300 -0.146 0.000 0.888 82 V CB 1.896 33.623 31.823 -0.160 0.000 0.995 82 V HN 0.767 nan 8.190 nan 0.000 0.429 83 N N 2.301 120.932 118.700 -0.115 0.000 2.346 83 N HA 0.479 5.219 4.740 -0.000 0.000 0.289 83 N C -1.579 173.920 175.510 -0.018 0.000 1.027 83 N CA -0.460 52.552 53.050 -0.062 0.000 0.864 83 N CB 1.495 39.941 38.487 -0.069 0.000 1.370 83 N HN 0.938 nan 8.380 nan 0.000 0.481 84 H N 2.489 121.492 119.070 -0.112 0.000 3.016 84 H HA 0.120 4.676 4.556 -0.000 0.000 0.362 84 H C 0.138 175.438 175.328 -0.047 0.000 1.233 84 H CA -0.573 55.415 56.048 -0.100 0.000 1.124 84 H CB 2.355 32.048 29.762 -0.114 0.000 1.850 84 H HN 0.327 nan 8.280 nan 0.000 0.549 85 V N 2.637 122.219 119.914 -0.554 0.000 2.490 85 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 85 V C 2.240 178.254 176.094 -0.134 0.000 1.061 85 V CA 2.911 65.029 62.300 -0.302 0.000 1.064 85 V CB -0.586 31.055 31.823 -0.303 0.000 0.670 85 V HN 0.955 nan 8.190 nan 0.000 0.461 86 T N -1.458 113.072 114.554 -0.040 0.000 2.977 86 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 86 T C 0.637 175.387 174.700 0.085 0.000 1.105 86 T CA 0.640 62.807 62.100 0.112 0.000 1.116 86 T CB -0.570 68.456 68.868 0.262 0.000 0.878 86 T HN 0.390 nan 8.240 nan 0.000 0.509 87 L N 2.251 123.516 121.223 0.069 0.000 2.289 87 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 87 L C 1.418 178.295 176.870 0.012 0.000 1.049 87 L CA -0.690 54.174 54.840 0.041 0.000 0.804 87 L CB 1.642 43.725 42.059 0.039 0.000 1.195 87 L HN 0.126 nan 8.230 nan 0.000 0.428 88 S N 1.109 116.815 115.700 0.010 0.000 2.527 88 S HA 0.060 4.530 4.470 -0.000 0.000 0.222 88 S C 0.533 175.131 174.600 -0.004 0.000 0.985 88 S CA 0.103 58.303 58.200 0.001 0.000 0.921 88 S CB 0.056 63.258 63.200 0.003 0.000 0.772 88 S HN 0.721 nan 8.310 nan 0.000 0.529 89 Q N 1.395 121.194 119.800 -0.002 0.000 2.280 89 Q HA 0.347 4.687 4.340 -0.000 0.000 0.259 89 Q C -3.022 172.973 176.000 -0.009 0.000 0.964 89 Q CA -2.036 53.763 55.803 -0.006 0.000 0.844 89 Q CB 2.373 31.109 28.738 -0.003 0.000 1.334 89 Q HN 0.126 nan 8.270 nan 0.000 0.423 90 P HA -0.141 nan 4.420 nan 0.000 0.263 90 P C -0.865 176.423 177.300 -0.020 0.000 1.162 90 P CA 0.565 63.649 63.100 -0.026 0.000 0.758 90 P CB 0.496 32.175 31.700 -0.035 0.000 0.773 91 K N 3.731 124.117 120.400 -0.023 0.000 2.240 91 K HA 0.381 4.701 4.320 -0.000 0.000 0.271 91 K C -0.322 176.268 176.600 -0.016 0.000 1.018 91 K CA -0.662 55.618 56.287 -0.013 0.000 0.874 91 K CB 0.287 32.782 32.500 -0.009 0.000 1.098 91 K HN 0.345 nan 8.250 nan 0.000 0.458 92 I N 4.327 124.895 120.570 -0.004 0.000 2.396 92 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 92 I C -0.571 175.560 176.117 0.023 0.000 0.999 92 I CA -0.905 60.398 61.300 0.005 0.000 1.310 92 I CB 1.668 39.673 38.000 0.009 0.000 1.404 92 I HN 0.252 nan 8.210 nan 0.000 0.496 93 V N 6.326 126.263 119.914 0.038 0.000 2.638 93 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 93 V C -0.144 176.009 176.094 0.100 0.000 1.052 93 V CA -0.907 61.432 62.300 0.065 0.000 0.885 93 V CB 1.964 33.828 31.823 0.068 0.000 0.999 93 V HN 0.606 nan 8.190 nan 0.000 0.424 94 K N 2.482 122.952 120.400 0.116 0.000 2.130 94 K HA 0.281 4.601 4.320 -0.000 0.000 0.268 94 K C -1.039 175.703 176.600 0.237 0.000 0.983 94 K CA -0.729 55.648 56.287 0.150 0.000 0.893 94 K CB 1.352 33.912 32.500 0.101 0.000 1.066 94 K HN 0.699 nan 8.250 nan 0.000 0.450 95 W N 5.386 126.739 121.300 0.088 0.000 2.605 95 W HA 0.032 4.692 4.660 -0.000 0.000 0.327 95 W C -0.371 176.213 176.519 0.108 0.000 1.332 95 W CA -0.365 57.043 57.345 0.105 0.000 1.403 95 W CB -0.091 29.440 29.460 0.118 0.000 1.452 95 W HN 0.388 nan 8.180 nan 0.000 0.503 96 D N 5.795 126.166 120.400 -0.048 0.000 2.411 96 D HA 0.056 4.696 4.640 -0.000 0.000 0.225 96 D C 1.312 177.351 176.300 -0.435 0.000 1.156 96 D CA -0.379 53.496 54.000 -0.209 0.000 0.874 96 D CB 0.577 41.351 40.800 -0.044 0.000 1.034 96 D HN 0.622 nan 8.370 nan 0.000 0.502 97 R N 1.731 121.793 120.500 -0.731 0.000 2.346 97 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 97 R C -0.350 175.800 176.300 -0.249 0.000 1.052 97 R CA 0.070 55.710 56.100 -0.767 0.000 1.116 97 R CB 0.125 29.782 30.300 -1.072 0.000 1.003 97 R HN -0.004 nan 8.270 nan 0.000 0.482 98 D N 0.835 121.145 120.400 -0.150 0.000 2.634 98 D HA 0.193 4.833 4.640 -0.000 0.000 0.236 98 D C -0.874 175.414 176.300 -0.019 0.000 1.323 98 D CA -0.292 53.681 54.000 -0.044 0.000 0.884 98 D CB 0.390 41.169 40.800 -0.035 0.000 1.496 98 D HN 0.419 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.608 119.600 0.013 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.315 55.300 0.026 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411