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 2esv_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 0.000 176.322 176.300 0.037 0.000 1.140 0 M CA 0.000 55.317 55.300 0.029 0.000 0.988 0 M CB 0.000 32.634 32.600 0.057 0.000 1.302 1 I N 3.706 124.283 120.570 0.012 0.000 2.587 1 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 1 I C -0.262 175.930 176.117 0.124 0.000 1.134 1 I CA 0.569 61.876 61.300 0.011 0.000 1.410 1 I CB 0.443 38.377 38.000 -0.109 0.000 1.392 1 I HN 0.539 nan 8.210 nan 0.000 0.545 2 Q N 7.477 127.361 119.800 0.139 0.000 2.327 2 Q HA 0.497 4.837 4.340 -0.000 0.000 0.270 2 Q C -0.847 175.272 176.000 0.198 0.000 1.022 2 Q CA -0.728 55.204 55.803 0.214 0.000 0.773 2 Q CB 2.338 31.179 28.738 0.172 0.000 1.251 2 Q HN 0.533 nan 8.270 nan 0.000 0.457 3 R N 1.065 121.720 120.500 0.258 0.000 2.562 3 R HA 0.410 4.750 4.340 -0.000 0.000 0.298 3 R C -0.490 175.892 176.300 0.138 0.000 0.961 3 R CA -0.538 55.672 56.100 0.182 0.000 0.881 3 R CB 2.253 32.653 30.300 0.165 0.000 1.159 3 R HN 0.386 nan 8.270 nan 0.000 0.450 4 T N 4.256 118.853 114.554 0.071 0.000 2.869 4 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 4 T C -2.195 172.489 174.700 -0.026 0.000 0.987 4 T CA -1.695 60.392 62.100 -0.022 0.000 1.109 4 T CB 0.777 69.658 68.868 0.022 0.000 0.932 4 T HN 0.310 nan 8.240 nan 0.000 0.518 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.718 176.583 177.300 0.002 0.000 1.220 5 P CA -0.235 62.841 63.100 -0.039 0.000 0.768 5 P CB 0.486 32.001 31.700 -0.309 0.000 0.848 6 K N 2.976 123.412 120.400 0.060 0.000 2.218 6 K HA 0.465 4.785 4.320 -0.000 0.000 0.276 6 K C 0.055 176.686 176.600 0.052 0.000 1.022 6 K CA -0.336 55.984 56.287 0.054 0.000 0.946 6 K CB 0.416 32.958 32.500 0.069 0.000 1.000 6 K HN 0.430 nan 8.250 nan 0.000 0.468 7 I N 2.302 122.912 120.570 0.067 0.000 2.498 7 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 7 I C -0.688 175.524 176.117 0.158 0.000 1.032 7 I CA -0.656 60.700 61.300 0.094 0.000 1.073 7 I CB 1.987 40.018 38.000 0.052 0.000 1.251 7 I HN 0.397 nan 8.210 nan 0.000 0.426 8 Q N 5.207 125.161 119.800 0.257 0.000 2.337 8 Q HA 0.679 5.019 4.340 -0.000 0.000 0.270 8 Q C -1.427 174.846 176.000 0.456 0.000 1.043 8 Q CA -0.933 55.069 55.803 0.332 0.000 0.794 8 Q CB 3.510 32.439 28.738 0.318 0.000 1.281 8 Q HN 0.402 nan 8.270 nan 0.000 0.446 9 V N 3.220 123.389 119.914 0.426 0.000 2.495 9 V HA 0.654 4.773 4.120 -0.000 0.000 0.298 9 V C -0.971 175.472 176.094 0.581 0.000 1.031 9 V CA -0.705 61.819 62.300 0.373 0.000 0.871 9 V CB 0.385 32.378 31.823 0.282 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.432 10 Y N 1.410 121.806 120.300 0.159 0.000 2.750 10 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 10 Y C -0.323 175.565 175.900 -0.019 0.000 1.252 10 Y CA -1.190 57.045 58.100 0.225 0.000 1.064 10 Y CB 0.918 39.496 38.460 0.197 0.000 1.321 10 Y HN 0.599 nan 8.280 nan 0.000 0.451 11 S N 0.314 116.162 115.700 0.247 0.000 2.651 11 S HA 0.505 4.975 4.470 -0.000 0.000 0.291 11 S C 0.629 175.312 174.600 0.138 0.000 1.141 11 S CA -0.404 57.856 58.200 0.100 0.000 1.027 11 S CB 2.225 65.595 63.200 0.283 0.000 1.043 11 S HN 0.971 nan 8.310 nan 0.000 0.530 12 R N 0.463 120.977 120.500 0.024 0.000 2.066 12 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 12 R C -0.032 176.078 176.300 -0.317 0.000 1.131 12 R CA 1.335 57.321 56.100 -0.191 0.000 0.955 12 R CB -0.257 29.846 30.300 -0.328 0.000 0.851 12 R HN 0.862 nan 8.270 nan 0.000 0.432 13 H N -0.913 118.248 119.070 0.152 0.000 2.621 13 H HA 0.359 4.915 4.556 -0.000 0.000 0.360 13 H C -2.372 173.045 175.328 0.149 0.000 1.163 13 H CA -2.571 53.552 56.048 0.124 0.000 1.194 13 H CB 1.333 31.152 29.762 0.095 0.000 1.649 13 H HN 0.005 nan 8.280 nan 0.000 0.532 14 P HA -0.041 nan 4.420 nan 0.000 0.261 14 P C -0.732 176.690 177.300 0.204 0.000 1.165 14 P CA 0.210 63.428 63.100 0.197 0.000 0.759 14 P CB 0.262 32.045 31.700 0.140 0.000 0.772 15 A N 3.978 126.944 122.820 0.243 0.000 2.522 15 A HA 0.100 4.420 4.320 -0.000 0.000 0.256 15 A C 0.285 177.959 177.584 0.150 0.000 1.086 15 A CA 0.279 52.473 52.037 0.262 0.000 0.763 15 A CB -0.324 18.921 19.000 0.409 0.000 1.024 15 A HN 0.524 nan 8.150 nan 0.000 0.502 16 E N 2.618 122.876 120.200 0.095 0.000 2.216 16 E HA 0.135 4.485 4.350 -0.000 0.000 0.260 16 E C -1.056 175.555 176.600 0.018 0.000 0.880 16 E CA -0.951 55.479 56.400 0.050 0.000 0.765 16 E CB 1.172 30.889 29.700 0.028 0.000 1.174 16 E HN 0.677 nan 8.360 nan 0.000 0.417 17 N N 1.539 120.259 118.700 0.033 0.000 2.417 17 N HA 0.035 4.775 4.740 -0.000 0.000 0.272 17 N C 0.900 176.405 175.510 -0.007 0.000 1.304 17 N CA 1.119 54.181 53.050 0.021 0.000 0.906 17 N CB 0.943 39.455 38.487 0.041 0.000 1.135 17 N HN 0.943 nan 8.380 nan 0.000 0.483 18 G N 1.477 110.253 108.800 -0.039 0.000 2.218 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 18 G C 0.251 175.114 174.900 -0.063 0.000 0.994 18 G CA -0.285 44.789 45.100 -0.043 0.000 0.637 18 G HN 0.548 nan 8.290 nan 0.000 0.505 19 K N 1.366 121.722 120.400 -0.074 0.000 2.143 19 K HA 0.583 4.903 4.320 -0.000 0.000 0.272 19 K C 0.344 176.867 176.600 -0.129 0.000 1.001 19 K CA -0.065 56.176 56.287 -0.077 0.000 0.915 19 K CB 1.151 33.622 32.500 -0.049 0.000 1.047 19 K HN 0.108 nan 8.250 nan 0.000 0.458 20 S N 2.475 118.109 115.700 -0.110 0.000 2.562 20 S HA 0.099 4.568 4.470 -0.000 0.000 0.281 20 S C -0.315 174.225 174.600 -0.100 0.000 1.333 20 S CA -0.164 57.954 58.200 -0.137 0.000 1.052 20 S CB 0.188 63.336 63.200 -0.087 0.000 0.884 20 S HN 0.709 nan 8.310 nan 0.000 0.506 21 N N 1.557 120.166 118.700 -0.152 0.000 3.243 21 N HA 0.479 5.219 4.740 -0.000 0.000 0.280 21 N C -2.056 173.517 175.510 0.106 0.000 1.545 21 N CA -0.536 52.546 53.050 0.054 0.000 0.854 21 N CB 0.913 39.384 38.487 -0.026 0.000 1.612 21 N HN 0.506 nan 8.380 nan 0.000 0.577 22 F N 0.874 120.967 119.950 0.238 0.000 2.520 22 F HA 0.508 5.035 4.527 -0.000 0.000 0.322 22 F C -0.085 175.661 175.800 -0.091 0.000 1.103 22 F CA -0.796 57.281 58.000 0.129 0.000 0.926 22 F CB 1.647 40.659 39.000 0.020 0.000 1.154 22 F HN 0.228 nan 8.300 nan 0.000 0.453 23 L N 5.421 126.429 121.223 -0.358 0.000 2.272 23 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 23 L C -0.964 175.640 176.870 -0.443 0.000 1.032 23 L CA -0.185 54.136 54.840 -0.865 0.000 0.810 23 L CB 0.346 41.386 42.059 -1.699 0.000 1.205 23 L HN 0.441 nan 8.230 nan 0.000 0.422 24 N N 3.911 122.293 118.700 -0.530 0.000 2.399 24 N HA 0.357 5.097 4.740 -0.000 0.000 0.295 24 N C -1.339 173.945 175.510 -0.378 0.000 1.048 24 N CA -0.358 52.400 53.050 -0.488 0.000 0.886 24 N CB 1.893 39.779 38.487 -1.002 0.000 1.185 24 N HN 0.608 nan 8.380 nan 0.000 0.487 25 c N 3.746 122.318 118.600 -0.047 0.000 2.321 25 c HA 0.369 4.938 4.570 -0.000 0.000 0.323 25 c C -0.845 173.439 174.090 0.323 0.000 1.191 25 c CA -0.774 55.623 56.329 0.113 0.000 1.455 25 c CB -1.508 41.043 42.510 0.069 0.000 2.083 25 c HN 0.650 nan 8.230 nan 0.000 0.442 26 Y N 6.534 127.001 120.300 0.278 0.000 2.367 26 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 26 Y C 0.079 176.151 175.900 0.287 0.000 0.979 26 Y CA -0.436 57.868 58.100 0.341 0.000 1.161 26 Y CB 1.099 39.817 38.460 0.430 0.000 1.155 26 Y HN 0.656 nan 8.280 nan 0.000 0.503 27 V N 3.804 123.714 119.914 -0.007 0.000 2.459 27 V HA 0.932 5.052 4.120 -0.000 0.000 0.295 27 V C -0.500 175.610 176.094 0.027 0.000 1.029 27 V CA -0.194 62.097 62.300 -0.014 0.000 0.874 27 V CB 0.853 32.659 31.823 -0.028 0.000 0.985 27 V HN 0.821 nan 8.190 nan 0.000 0.438 28 S N 2.046 117.808 115.700 0.103 0.000 2.625 28 S HA 0.826 5.296 4.470 -0.000 0.000 0.271 28 S C 0.535 175.277 174.600 0.236 0.000 1.161 28 S CA 0.031 58.310 58.200 0.132 0.000 0.820 28 S CB 1.189 64.271 63.200 -0.196 0.000 1.137 28 S HN 2.668 nan 8.310 nan 0.000 0.470 29 G N 0.490 109.357 108.800 0.112 0.000 2.198 29 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 29 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 29 G C -0.292 174.697 174.900 0.149 0.000 1.025 29 G CA 0.649 45.804 45.100 0.092 0.000 0.769 29 G HN 1.758 nan 8.290 nan 0.000 0.507 30 F N -1.150 118.871 119.950 0.118 0.000 2.556 30 F HA 0.918 5.445 4.527 -0.000 0.000 0.327 30 F C -0.136 175.869 175.800 0.341 0.000 1.059 30 F CA -1.889 56.169 58.000 0.095 0.000 0.953 30 F CB 1.659 40.577 39.000 -0.137 0.000 1.227 30 F HN 0.189 nan 8.300 nan 0.000 0.478 31 H N 1.489 120.823 119.070 0.439 0.000 3.086 31 H HA 0.350 4.906 4.556 -0.000 0.000 0.353 31 H C -3.038 172.585 175.328 0.492 0.000 1.134 31 H CA -1.496 54.831 56.048 0.464 0.000 1.248 31 H CB 3.267 33.168 29.762 0.231 0.000 1.878 31 H HN 0.499 nan 8.280 nan 0.000 0.527 32 P HA 0.045 nan 4.420 nan 0.000 0.297 32 P C 0.700 178.058 177.300 0.097 0.000 1.303 32 P CA -0.121 62.923 63.100 -0.094 0.000 0.753 32 P CB 0.810 32.486 31.700 -0.040 0.000 1.281 33 S N -2.682 112.854 115.700 -0.274 0.000 2.453 33 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 33 S C 0.658 175.237 174.600 -0.035 0.000 1.005 33 S CA 0.462 58.373 58.200 -0.481 0.000 0.949 33 S CB -0.838 61.745 63.200 -1.028 0.000 0.774 33 S HN 0.325 nan 8.310 nan 0.000 0.510 34 D N 1.476 121.843 120.400 -0.054 0.000 2.390 34 D HA 0.480 5.119 4.640 -0.000 0.000 0.249 34 D C -0.586 175.679 176.300 -0.058 0.000 1.144 34 D CA 0.408 54.365 54.000 -0.072 0.000 0.880 34 D CB 1.007 41.737 40.800 -0.116 0.000 1.182 34 D HN 0.397 nan 8.370 nan 0.000 0.451 35 I N 1.377 121.904 120.570 -0.072 0.000 2.752 35 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 35 I C -1.347 174.683 176.117 -0.146 0.000 1.507 35 I CA -0.499 60.734 61.300 -0.112 0.000 1.038 35 I CB 1.925 39.774 38.000 -0.251 0.000 1.390 35 I HN 0.123 nan 8.210 nan 0.000 0.435 36 E N 5.667 125.766 120.200 -0.167 0.000 2.151 36 E HA 0.650 4.999 4.350 -0.000 0.000 0.275 36 E C -1.547 174.878 176.600 -0.291 0.000 0.936 36 E CA -0.666 55.617 56.400 -0.194 0.000 0.777 36 E CB 2.269 31.886 29.700 -0.139 0.000 1.108 36 E HN 0.337 nan 8.360 nan 0.000 0.401 37 V N 4.008 123.653 119.914 -0.450 0.000 2.638 37 V HA 0.403 4.522 4.120 -0.000 0.000 0.306 37 V C -0.630 175.165 176.094 -0.500 0.000 1.052 37 V CA -0.857 61.067 62.300 -0.626 0.000 0.885 37 V CB 2.154 33.213 31.823 -1.274 0.000 0.999 37 V HN 0.681 nan 8.190 nan 0.000 0.424 38 D N 3.320 123.539 120.400 -0.301 0.000 2.756 38 D HA 0.557 5.197 4.640 -0.000 0.000 0.226 38 D C -1.156 175.080 176.300 -0.107 0.000 1.186 38 D CA -0.377 53.524 54.000 -0.165 0.000 0.845 38 D CB 3.068 43.805 40.800 -0.106 0.000 1.610 38 D HN 0.307 nan 8.370 nan 0.000 0.465 39 L N 2.021 123.210 121.223 -0.057 0.000 2.282 39 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 39 L C -0.316 176.558 176.870 0.007 0.000 1.033 39 L CA -0.604 54.218 54.840 -0.030 0.000 0.807 39 L CB 1.164 43.196 42.059 -0.045 0.000 1.209 39 L HN 0.122 nan 8.230 nan 0.000 0.423 40 L N 3.936 125.178 121.223 0.032 0.000 2.325 40 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 40 L C -0.207 176.702 176.870 0.065 0.000 1.023 40 L CA -0.619 54.241 54.840 0.034 0.000 0.811 40 L CB 1.794 43.861 42.059 0.014 0.000 1.249 40 L HN 0.520 nan 8.230 nan 0.000 0.431 41 K N 2.904 123.306 120.400 0.003 0.000 2.450 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 41 K C -0.087 176.419 176.600 -0.157 0.000 0.953 41 K CA -0.399 55.791 56.287 -0.160 0.000 0.844 41 K CB 0.648 33.112 32.500 -0.060 0.000 1.103 41 K HN 0.724 nan 8.250 nan 0.000 0.429 42 N N 2.969 121.545 118.700 -0.206 0.000 2.708 42 N HA -0.276 4.464 4.740 -0.000 0.000 0.251 42 N C 0.462 175.936 175.510 -0.060 0.000 1.123 42 N CA 0.624 53.603 53.050 -0.117 0.000 0.739 42 N CB -0.707 37.717 38.487 -0.105 0.000 1.113 42 N HN 1.031 nan 8.380 nan 0.000 0.561 43 G N -0.848 107.925 108.800 -0.045 0.000 2.195 43 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.224 43 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.224 43 G C -0.301 174.587 174.900 -0.019 0.000 0.990 43 G CA 0.259 45.345 45.100 -0.024 0.000 0.639 43 G HN 0.475 nan 8.290 nan 0.000 0.514 44 E N 0.843 121.030 120.200 -0.022 0.000 2.191 44 E HA 0.466 4.816 4.350 -0.000 0.000 0.274 44 E C 0.195 176.792 176.600 -0.005 0.000 0.948 44 E CA -0.968 55.424 56.400 -0.013 0.000 0.802 44 E CB 1.038 30.731 29.700 -0.012 0.000 1.137 44 E HN 0.324 nan 8.360 nan 0.000 0.397 45 R N 2.540 123.037 120.500 -0.006 0.000 2.421 45 R HA 0.145 4.485 4.340 -0.000 0.000 0.305 45 R C 0.083 176.388 176.300 0.007 0.000 1.039 45 R CA 0.050 56.148 56.100 -0.004 0.000 1.003 45 R CB -0.169 30.123 30.300 -0.013 0.000 0.959 45 R HN 0.398 nan 8.270 nan 0.000 0.427 46 I N 2.961 123.542 120.570 0.017 0.000 2.588 46 I HA -0.088 4.082 4.170 -0.000 0.000 0.283 46 I C 1.510 177.637 176.117 0.016 0.000 1.119 46 I CA 0.300 61.617 61.300 0.027 0.000 1.419 46 I CB 0.796 38.821 38.000 0.041 0.000 1.394 46 I HN 0.629 nan 8.210 nan 0.000 0.562 47 E N 4.281 124.490 120.200 0.016 0.000 2.008 47 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 47 E C 0.327 176.934 176.600 0.012 0.000 0.986 47 E CA 0.962 57.370 56.400 0.012 0.000 0.807 47 E CB 0.086 29.793 29.700 0.011 0.000 0.766 47 E HN 0.429 nan 8.360 nan 0.000 0.450 48 K N 1.631 122.037 120.400 0.010 0.000 2.220 48 K HA 0.210 4.530 4.320 -0.000 0.000 0.283 48 K C -1.389 175.207 176.600 -0.006 0.000 1.098 48 K CA -0.145 56.144 56.287 0.004 0.000 0.928 48 K CB 0.815 33.318 32.500 0.005 0.000 1.214 48 K HN -0.099 nan 8.250 nan 0.000 0.442 49 V N 3.208 123.118 119.914 -0.007 0.000 2.577 49 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 49 V C -0.402 175.651 176.094 -0.070 0.000 1.042 49 V CA -0.920 61.367 62.300 -0.022 0.000 0.872 49 V CB 1.890 33.742 31.823 0.049 0.000 0.998 49 V HN 0.643 nan 8.190 nan 0.000 0.423 50 E N 2.585 122.599 120.200 -0.309 0.000 2.222 50 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 50 E C -1.121 175.077 176.600 -0.670 0.000 0.963 50 E CA -0.747 55.347 56.400 -0.511 0.000 0.837 50 E CB 1.943 31.199 29.700 -0.740 0.000 1.183 50 E HN 0.960 nan 8.360 nan 0.000 0.403 51 H N -1.941 116.764 119.070 -0.607 0.000 2.821 51 H HA 0.519 5.075 4.556 -0.000 0.000 0.373 51 H C -0.598 174.599 175.328 -0.217 0.000 1.165 51 H CA -1.190 54.471 56.048 -0.646 0.000 1.154 51 H CB 1.119 30.119 29.762 -1.270 0.000 1.765 51 H HN 0.431 nan 8.280 nan 0.000 0.549 52 S N 1.142 116.844 115.700 0.005 0.000 2.596 52 S HA 0.043 4.513 4.470 -0.000 0.000 0.260 52 S C -0.219 174.379 174.600 -0.005 0.000 1.336 52 S CA -0.775 57.457 58.200 0.053 0.000 0.993 52 S CB 0.442 63.732 63.200 0.151 0.000 0.923 52 S HN 0.705 nan 8.310 nan 0.000 0.567 53 D N 1.080 121.476 120.400 -0.007 0.000 2.351 53 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 53 D C 0.162 176.463 176.300 0.002 0.000 1.137 53 D CA -0.357 53.639 54.000 -0.008 0.000 0.879 53 D CB 0.610 41.399 40.800 -0.019 0.000 1.181 53 D HN 0.474 nan 8.370 nan 0.000 0.448 54 L N 2.482 123.724 121.223 0.032 0.000 2.667 54 L HA -0.054 4.285 4.340 -0.000 0.000 0.278 54 L C 0.122 176.983 176.870 -0.015 0.000 1.217 54 L CA 1.047 55.901 54.840 0.024 0.000 0.935 54 L CB -0.136 41.936 42.059 0.021 0.000 1.193 54 L HN 0.285 nan 8.230 nan 0.000 0.493 55 S N 3.925 119.526 115.700 -0.165 0.000 2.685 55 S HA 0.887 5.357 4.470 -0.000 0.000 0.282 55 S C -1.068 173.352 174.600 -0.301 0.000 1.159 55 S CA -0.456 57.535 58.200 -0.348 0.000 0.833 55 S CB 0.926 63.737 63.200 -0.648 0.000 1.151 55 S HN 0.557 nan 8.310 nan 0.000 0.485 56 F N -0.513 119.332 119.950 -0.175 0.000 2.643 56 F HA 0.865 5.392 4.527 -0.000 0.000 0.314 56 F C -0.150 175.742 175.800 0.154 0.000 1.096 56 F CA -0.890 57.077 58.000 -0.054 0.000 0.953 56 F CB 0.837 39.671 39.000 -0.277 0.000 1.345 56 F HN 0.410 nan 8.300 nan 0.000 0.468 57 S N 0.532 116.427 115.700 0.325 0.000 2.690 57 S HA 0.321 4.791 4.470 -0.000 0.000 0.285 57 S C 0.866 175.447 174.600 -0.031 0.000 1.135 57 S CA -0.890 57.385 58.200 0.124 0.000 1.020 57 S CB 0.888 64.124 63.200 0.060 0.000 1.159 57 S HN 0.573 nan 8.310 nan 0.000 0.534 58 K N 1.755 122.064 120.400 -0.152 0.000 2.152 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 58 K C 0.982 177.276 176.600 -0.510 0.000 1.048 58 K CA 1.323 57.418 56.287 -0.319 0.000 0.933 58 K CB -0.714 31.659 32.500 -0.212 0.000 0.721 58 K HN 0.714 nan 8.250 nan 0.000 0.447 59 D N -1.508 118.709 120.400 -0.305 0.000 2.325 59 D HA -0.097 4.543 4.640 -0.000 0.000 0.234 59 D C 0.051 176.260 176.300 -0.151 0.000 1.122 59 D CA -0.315 53.539 54.000 -0.244 0.000 0.850 59 D CB -0.476 40.273 40.800 -0.084 0.000 0.921 59 D HN 0.307 nan 8.370 nan 0.000 0.513 60 W N 0.122 121.372 121.300 -0.084 0.000 2.076 60 W HA -0.302 4.358 4.660 -0.000 0.000 0.252 60 W C 0.423 176.679 176.519 -0.438 0.000 1.003 60 W CA 0.546 57.707 57.345 -0.307 0.000 0.468 60 W CB -2.442 26.762 29.460 -0.427 0.000 2.014 60 W HN 0.218 nan 8.180 nan 0.000 1.377 61 S N 0.924 116.576 115.700 -0.079 0.000 2.549 61 S HA 0.530 5.000 4.470 -0.000 0.000 0.279 61 S C -0.134 174.328 174.600 -0.229 0.000 1.321 61 S CA -0.668 57.443 58.200 -0.149 0.000 1.054 61 S CB 0.614 63.798 63.200 -0.026 0.000 0.899 61 S HN 0.070 nan 8.310 nan 0.000 0.497 62 F N 2.062 121.850 119.950 -0.270 0.000 2.406 62 F HA 0.492 5.019 4.527 -0.000 0.000 0.327 62 F C 0.371 175.874 175.800 -0.495 0.000 1.153 62 F CA -0.595 57.133 58.000 -0.453 0.000 1.218 62 F CB 0.501 39.050 39.000 -0.751 0.000 1.215 62 F HN 0.744 nan 8.300 nan 0.000 0.570 63 Y N -0.365 119.944 120.300 0.015 0.000 2.524 63 Y HA 0.843 5.392 4.550 -0.000 0.000 0.347 63 Y C -1.890 174.167 175.900 0.262 0.000 1.005 63 Y CA -1.713 56.442 58.100 0.092 0.000 1.025 63 Y CB 1.189 39.677 38.460 0.046 0.000 1.275 63 Y HN 0.451 nan 8.280 nan 0.000 0.460 64 L N 3.768 125.253 121.223 0.437 0.000 2.434 64 L HA 0.546 4.886 4.340 -0.000 0.000 0.260 64 L C -1.608 175.561 176.870 0.497 0.000 0.983 64 L CA -1.120 53.969 54.840 0.415 0.000 0.820 64 L CB 2.574 44.905 42.059 0.454 0.000 1.361 64 L HN 0.742 nan 8.230 nan 0.000 0.410 65 L N 1.933 123.429 121.223 0.455 0.000 2.322 65 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 65 L C -1.512 175.549 176.870 0.319 0.000 1.014 65 L CA -0.008 55.126 54.840 0.490 0.000 0.815 65 L CB 1.217 43.531 42.059 0.425 0.000 1.247 65 L HN 0.277 nan 8.230 nan 0.000 0.421 66 Y N 5.277 125.738 120.300 0.269 0.000 2.352 66 Y HA 0.623 5.173 4.550 -0.000 0.000 0.339 66 Y C -0.789 175.209 175.900 0.163 0.000 0.992 66 Y CA -0.268 57.925 58.100 0.155 0.000 1.100 66 Y CB 1.550 40.042 38.460 0.052 0.000 1.192 66 Y HN 0.585 nan 8.280 nan 0.000 0.458 67 Y N -0.462 119.914 120.300 0.126 0.000 2.571 67 Y HA 0.820 5.370 4.550 -0.000 0.000 0.341 67 Y C -0.887 175.098 175.900 0.141 0.000 1.076 67 Y CA -1.249 56.906 58.100 0.091 0.000 1.029 67 Y CB 1.936 40.441 38.460 0.075 0.000 1.308 67 Y HN 0.511 nan 8.280 nan 0.000 0.461 68 T N 0.944 115.645 114.554 0.246 0.000 2.889 68 T HA 0.289 4.639 4.350 -0.000 0.000 0.315 68 T C -1.701 172.915 174.700 -0.140 0.000 1.291 68 T CA -0.666 61.484 62.100 0.083 0.000 1.028 68 T CB 1.714 70.559 68.868 -0.038 0.000 1.235 68 T HN 0.875 nan 8.240 nan 0.000 0.491 69 E N 2.200 122.169 120.200 -0.384 0.000 2.316 69 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 69 E C -0.789 175.695 176.600 -0.193 0.000 1.029 69 E CA -0.352 55.635 56.400 -0.687 0.000 0.871 69 E CB 0.319 29.681 29.700 -0.564 0.000 1.022 69 E HN 0.418 nan 8.360 nan 0.000 0.418 70 F N 0.746 120.427 119.950 -0.449 0.000 2.685 70 F HA 0.602 5.128 4.527 -0.000 0.000 0.315 70 F C -1.369 174.279 175.800 -0.255 0.000 1.126 70 F CA -1.299 56.503 58.000 -0.330 0.000 0.950 70 F CB 1.413 40.113 39.000 -0.500 0.000 1.360 70 F HN 0.116 nan 8.300 nan 0.000 0.469 71 T N 3.918 118.170 114.554 -0.502 0.000 2.963 71 T HA 0.434 4.784 4.350 -0.000 0.000 0.328 71 T C -2.850 171.588 174.700 -0.436 0.000 1.048 71 T CA -1.041 60.753 62.100 -0.511 0.000 1.033 71 T CB 1.252 69.998 68.868 -0.203 0.000 1.010 71 T HN 0.471 nan 8.240 nan 0.000 0.469 72 P HA 0.326 nan 4.420 nan 0.000 0.269 72 P C -0.520 176.822 177.300 0.071 0.000 1.215 72 P CA -0.102 62.921 63.100 -0.128 0.000 0.780 72 P CB 0.688 32.363 31.700 -0.042 0.000 0.898 73 T N 0.503 115.188 114.554 0.218 0.000 2.865 73 T HA 0.190 4.540 4.350 -0.000 0.000 0.294 73 T C 1.045 175.838 174.700 0.155 0.000 1.119 73 T CA -0.518 61.669 62.100 0.144 0.000 1.007 73 T CB 1.843 70.784 68.868 0.123 0.000 1.225 73 T HN 0.299 nan 8.240 nan 0.000 0.515 74 E N 0.487 120.744 120.200 0.095 0.000 2.051 74 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 74 E C 1.488 178.132 176.600 0.073 0.000 0.991 74 E CA 1.256 57.700 56.400 0.074 0.000 0.799 74 E CB 0.042 29.769 29.700 0.045 0.000 0.748 74 E HN 0.411 nan 8.360 nan 0.000 0.449 75 K N 0.450 120.888 120.400 0.063 0.000 2.361 75 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 75 K C -0.143 176.480 176.600 0.039 0.000 1.039 75 K CA 0.269 56.581 56.287 0.042 0.000 1.001 75 K CB 0.342 32.858 32.500 0.027 0.000 0.795 75 K HN 0.017 nan 8.250 nan 0.000 0.495 76 D N 1.876 122.316 120.400 0.067 0.000 2.345 76 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 76 D C -0.337 175.985 176.300 0.037 0.000 1.108 76 D CA 0.265 54.270 54.000 0.008 0.000 0.894 76 D CB 0.929 41.757 40.800 0.045 0.000 1.203 76 D HN 0.008 nan 8.370 nan 0.000 0.430 77 E N 1.029 121.156 120.200 -0.121 0.000 2.248 77 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 77 E C -0.976 175.513 176.600 -0.184 0.000 0.877 77 E CA -0.727 55.672 56.400 -0.001 0.000 0.759 77 E CB 1.719 31.437 29.700 0.029 0.000 1.182 77 E HN 0.345 nan 8.360 nan 0.000 0.418 78 Y N 0.171 120.635 120.300 0.273 0.000 2.485 78 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 78 Y C 0.027 176.028 175.900 0.168 0.000 0.998 78 Y CA -0.756 57.446 58.100 0.170 0.000 1.059 78 Y CB 2.315 40.816 38.460 0.069 0.000 1.234 78 Y HN 0.582 nan 8.280 nan 0.000 0.461 79 A N 0.632 123.585 122.820 0.220 0.000 2.594 79 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 79 A C -1.688 175.941 177.584 0.075 0.000 1.105 79 A CA -0.738 51.390 52.037 0.151 0.000 0.694 79 A CB 1.107 20.168 19.000 0.102 0.000 1.291 79 A HN 0.853 nan 8.150 nan 0.000 0.410 80 c N 0.929 119.564 118.600 0.058 0.000 2.366 80 c HA 0.865 5.435 4.570 -0.000 0.000 0.345 80 c C -0.194 173.886 174.090 -0.017 0.000 1.209 80 c CA -0.468 55.863 56.329 0.003 0.000 2.050 80 c CB 0.689 43.204 42.510 0.009 0.000 2.359 80 c HN 0.768 nan 8.230 nan 0.000 0.527 81 R N 4.140 124.602 120.500 -0.064 0.000 2.483 81 R HA 0.626 4.966 4.340 -0.000 0.000 0.303 81 R C -1.924 174.304 176.300 -0.120 0.000 0.987 81 R CA -0.226 55.831 56.100 -0.070 0.000 0.881 81 R CB 1.665 31.930 30.300 -0.059 0.000 1.177 81 R HN 0.651 nan 8.270 nan 0.000 0.451 82 V N 4.539 124.390 119.914 -0.106 0.000 2.487 82 V HA 0.418 4.537 4.120 -0.000 0.000 0.298 82 V C -0.157 175.877 176.094 -0.101 0.000 1.028 82 V CA -0.966 61.249 62.300 -0.142 0.000 0.860 82 V CB 1.930 33.665 31.823 -0.147 0.000 0.991 82 V HN 0.585 nan 8.190 nan 0.000 0.427 83 N N 2.919 121.554 118.700 -0.109 0.000 2.314 83 N HA 0.471 5.211 4.740 -0.000 0.000 0.294 83 N C -1.461 174.034 175.510 -0.026 0.000 1.029 83 N CA -0.345 52.668 53.050 -0.061 0.000 0.845 83 N CB 1.819 40.265 38.487 -0.068 0.000 1.321 83 N HN 0.905 nan 8.380 nan 0.000 0.481 84 H N 1.957 120.961 119.070 -0.111 0.000 3.016 84 H HA 0.181 4.737 4.556 -0.000 0.000 0.362 84 H C 0.213 175.513 175.328 -0.047 0.000 1.233 84 H CA -0.474 55.514 56.048 -0.101 0.000 1.124 84 H CB 2.060 31.748 29.762 -0.123 0.000 1.850 84 H HN 0.251 nan 8.280 nan 0.000 0.549 85 V N 2.724 122.358 119.914 -0.467 0.000 2.469 85 V HA -0.222 3.897 4.120 -0.000 0.000 0.251 85 V C 2.162 178.260 176.094 0.006 0.000 1.064 85 V CA 2.994 65.169 62.300 -0.207 0.000 1.066 85 V CB -0.576 31.101 31.823 -0.244 0.000 0.667 85 V HN 0.928 nan 8.190 nan 0.000 0.461 86 T N -2.007 112.683 114.554 0.227 0.000 3.072 86 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 86 T C 0.635 175.413 174.700 0.130 0.000 1.127 86 T CA 0.338 62.572 62.100 0.223 0.000 1.107 86 T CB -0.410 68.636 68.868 0.297 0.000 0.910 86 T HN 0.367 nan 8.240 nan 0.000 0.513 87 L N 2.137 123.427 121.223 0.112 0.000 2.325 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 87 L C 1.347 178.234 176.870 0.029 0.000 1.054 87 L CA -0.704 54.170 54.840 0.057 0.000 0.804 87 L CB 1.680 43.765 42.059 0.044 0.000 1.200 87 L HN 0.169 nan 8.230 nan 0.000 0.436 88 S N 0.660 116.372 115.700 0.020 0.000 2.548 88 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 88 S C 0.240 174.841 174.600 0.002 0.000 0.976 88 S CA -0.326 57.879 58.200 0.010 0.000 0.908 88 S CB -0.031 63.175 63.200 0.011 0.000 0.781 88 S HN 0.734 nan 8.310 nan 0.000 0.519 89 Q N -0.175 119.626 119.800 0.002 0.000 2.472 89 Q HA 0.482 4.822 4.340 -0.000 0.000 0.281 89 Q C -3.419 172.576 176.000 -0.008 0.000 0.997 89 Q CA -2.306 53.495 55.803 -0.005 0.000 0.828 89 Q CB 0.760 29.496 28.738 -0.004 0.000 1.443 89 Q HN -0.049 nan 8.270 nan 0.000 0.390 90 P HA -0.030 nan 4.420 nan 0.000 0.264 90 P C -1.101 176.187 177.300 -0.019 0.000 1.193 90 P CA 0.292 63.377 63.100 -0.025 0.000 0.763 90 P CB 0.531 32.212 31.700 -0.032 0.000 0.810 91 K N 4.210 124.597 120.400 -0.021 0.000 2.262 91 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 91 K C -0.382 176.210 176.600 -0.014 0.000 1.066 91 K CA -0.584 55.695 56.287 -0.013 0.000 0.901 91 K CB -0.015 32.478 32.500 -0.011 0.000 1.089 91 K HN 0.379 nan 8.250 nan 0.000 0.476 92 I N 4.475 125.044 120.570 -0.002 0.000 2.336 92 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 92 I C -0.569 175.563 176.117 0.026 0.000 0.991 92 I CA -1.045 60.259 61.300 0.007 0.000 1.227 92 I CB 1.714 39.718 38.000 0.008 0.000 1.366 92 I HN 0.251 nan 8.210 nan 0.000 0.466 93 V N 7.365 127.303 119.914 0.041 0.000 2.443 93 V HA 0.418 4.538 4.120 -0.000 0.000 0.293 93 V C -0.154 176.002 176.094 0.104 0.000 1.021 93 V CA -0.625 61.715 62.300 0.068 0.000 0.848 93 V CB 1.526 33.394 31.823 0.075 0.000 0.998 93 V HN 0.829 nan 8.190 nan 0.000 0.424 94 K N 4.824 125.289 120.400 0.107 0.000 2.295 94 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 94 K C -0.535 176.201 176.600 0.226 0.000 1.011 94 K CA -0.453 55.924 56.287 0.150 0.000 0.953 94 K CB 0.831 33.393 32.500 0.103 0.000 0.956 94 K HN 0.678 nan 8.250 nan 0.000 0.477 95 W N 3.558 124.917 121.300 0.098 0.000 2.356 95 W HA 0.165 4.825 4.660 -0.000 0.000 0.311 95 W C -1.058 175.533 176.519 0.120 0.000 1.328 95 W CA -0.236 57.178 57.345 0.115 0.000 1.251 95 W CB 0.638 30.175 29.460 0.128 0.000 1.280 95 W HN 0.733 nan 8.180 nan 0.000 0.524 96 D N 5.157 125.360 120.400 -0.328 0.000 2.425 96 D HA 0.192 4.831 4.640 -0.000 0.000 0.240 96 D C 1.219 177.128 176.300 -0.651 0.000 1.080 96 D CA -0.583 53.156 54.000 -0.435 0.000 0.836 96 D CB 1.106 41.815 40.800 -0.152 0.000 1.125 96 D HN 0.591 nan 8.370 nan 0.000 0.525 97 R N 1.796 121.781 120.500 -0.859 0.000 2.377 97 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 97 R C -0.454 175.741 176.300 -0.175 0.000 1.075 97 R CA 0.614 56.373 56.100 -0.568 0.000 1.035 97 R CB -0.036 29.957 30.300 -0.512 0.000 0.857 97 R HN 0.184 nan 8.270 nan 0.000 0.475 98 D N -0.040 120.270 120.400 -0.150 0.000 2.395 98 D HA 0.244 4.884 4.640 -0.000 0.000 0.213 98 D C 0.088 176.378 176.300 -0.016 0.000 1.110 98 D CA 0.369 54.336 54.000 -0.056 0.000 0.835 98 D CB 0.412 41.178 40.800 -0.056 0.000 0.965 98 D HN 0.184 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.336 55.300 0.059 0.000 0.988 99 M CB 0.000 32.634 32.600 0.056 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411