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 3f9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKESTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.364 177.300 0.107 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 N N 1.972 120.725 118.700 0.089 0.000 2.483 2 N HA 0.283 5.024 4.740 0.001 0.000 0.267 2 N C -0.196 175.465 175.510 0.252 0.000 0.998 2 N CA -0.555 52.608 53.050 0.188 0.000 0.918 2 N CB 0.679 39.230 38.487 0.105 0.000 1.215 2 N HN 0.182 nan 8.380 nan 0.000 0.500 3 F N 0.575 120.711 119.950 0.310 0.000 2.802 3 F HA 0.148 4.674 4.527 -0.002 0.000 0.300 3 F C 1.275 177.366 175.800 0.485 0.000 1.168 3 F CA 0.104 58.358 58.000 0.424 0.000 1.433 3 F CB 0.029 39.330 39.000 0.500 0.000 1.115 3 F HN 0.236 nan 8.300 nan 0.000 0.582 4 S N 0.272 116.233 115.700 0.434 0.000 2.558 4 S HA 0.464 4.934 4.470 0.001 0.000 0.288 4 S C 0.589 175.333 174.600 0.240 0.000 1.318 4 S CA 0.389 58.768 58.200 0.299 0.000 1.056 4 S CB 0.482 63.757 63.200 0.125 0.000 0.853 4 S HN 0.510 nan 8.310 nan 0.000 0.505 5 G N 2.130 111.013 108.800 0.139 0.000 2.328 5 G HA2 0.222 4.182 3.960 0.001 0.000 0.299 5 G HA3 0.222 4.182 3.960 0.001 0.000 0.299 5 G C -2.031 172.701 174.900 -0.280 0.000 1.435 5 G CA -1.055 43.868 45.100 -0.294 0.000 0.865 5 G HN 0.505 nan 8.290 nan 0.000 0.601 6 N N 0.085 118.561 118.700 -0.374 0.000 2.437 6 N HA 0.488 5.229 4.740 0.001 0.000 0.259 6 N C -1.265 174.079 175.510 -0.276 0.000 0.983 6 N CA -0.007 52.931 53.050 -0.188 0.000 0.937 6 N CB 0.975 39.397 38.487 -0.110 0.000 1.122 6 N HN 0.466 nan 8.380 nan 0.000 0.499 7 W N 2.094 123.393 121.300 -0.002 0.000 2.587 7 W HA 0.386 5.045 4.660 -0.001 0.000 0.324 7 W C 0.387 176.966 176.519 0.100 0.000 1.040 7 W CA -0.918 56.442 57.345 0.024 0.000 1.222 7 W CB 1.417 30.815 29.460 -0.103 0.000 1.381 7 W HN 0.258 nan 8.180 nan 0.000 0.483 8 K N 3.066 123.703 120.400 0.395 0.000 2.259 8 K HA 0.731 5.052 4.320 0.001 0.000 0.249 8 K C -0.972 175.839 176.600 0.353 0.000 0.942 8 K CA -0.905 55.572 56.287 0.316 0.000 0.816 8 K CB 2.611 35.205 32.500 0.157 0.000 1.155 8 K HN 0.621 nan 8.250 nan 0.000 0.428 9 I N 4.121 124.811 120.570 0.200 0.000 2.474 9 I HA 0.096 4.266 4.170 0.001 0.000 0.287 9 I C 0.744 176.808 176.117 -0.087 0.000 1.048 9 I CA -0.574 60.647 61.300 -0.132 0.000 1.383 9 I CB 0.716 38.558 38.000 -0.263 0.000 1.412 9 I HN 0.899 nan 8.210 nan 0.000 0.531 10 I N 3.841 124.330 120.570 -0.135 0.000 4.312 10 I HA 0.381 4.552 4.170 0.001 0.000 0.324 10 I C 0.162 176.225 176.117 -0.090 0.000 1.298 10 I CA -0.292 60.967 61.300 -0.068 0.000 1.231 10 I CB 0.218 38.209 38.000 -0.015 0.000 1.152 10 I HN 0.418 nan 8.210 nan 0.000 0.421 11 R N 0.923 121.332 120.500 -0.152 0.000 2.698 11 R HA 0.659 4.999 4.340 0.001 0.000 0.275 11 R C -1.268 174.930 176.300 -0.170 0.000 1.001 11 R CA -0.531 55.496 56.100 -0.121 0.000 0.896 11 R CB 2.378 32.630 30.300 -0.080 0.000 1.218 11 R HN 0.163 nan 8.270 nan 0.000 0.462 12 S N 1.215 116.849 115.700 -0.110 0.000 2.548 12 S HA 0.420 4.891 4.470 0.001 0.000 0.276 12 S C -1.537 173.048 174.600 -0.025 0.000 1.129 12 S CA -0.662 57.481 58.200 -0.095 0.000 0.931 12 S CB 1.495 64.633 63.200 -0.103 0.000 1.068 12 S HN 0.477 nan 8.310 nan 0.000 0.480 13 E N 2.910 123.113 120.200 0.004 0.000 2.260 13 E HA 0.357 4.708 4.350 0.001 0.000 0.266 13 E C -0.510 176.131 176.600 0.069 0.000 0.887 13 E CA -0.449 55.969 56.400 0.031 0.000 0.777 13 E CB 1.483 31.194 29.700 0.017 0.000 1.205 13 E HN 0.806 nan 8.360 nan 0.000 0.414 14 N N 1.285 120.033 118.700 0.079 0.000 2.882 14 N HA -0.218 4.523 4.740 0.001 0.000 0.249 14 N C 0.211 175.796 175.510 0.125 0.000 1.079 14 N CA 0.380 53.477 53.050 0.077 0.000 0.800 14 N CB -1.529 36.991 38.487 0.054 0.000 1.124 14 N HN 0.492 nan 8.380 nan 0.000 0.557 15 F N 1.267 121.214 119.950 -0.006 0.000 2.146 15 F HA 0.059 4.587 4.527 0.001 0.000 0.298 15 F C 2.194 177.993 175.800 -0.002 0.000 1.096 15 F CA 2.191 60.189 58.000 -0.003 0.000 1.275 15 F CB -0.204 38.792 39.000 -0.006 0.000 1.008 15 F HN 0.369 nan 8.300 nan 0.000 0.480 16 E N -0.287 119.851 120.200 -0.104 0.000 2.150 16 E HA -0.250 4.101 4.350 0.001 0.000 0.193 16 E C 2.036 178.531 176.600 -0.174 0.000 0.985 16 E CA 1.230 57.505 56.400 -0.208 0.000 0.814 16 E CB -0.139 29.515 29.700 -0.078 0.000 0.752 16 E HN 0.355 nan 8.360 nan 0.000 0.466 17 E N 0.362 120.507 120.200 -0.092 0.000 2.106 17 E HA -0.145 4.206 4.350 0.001 0.000 0.192 17 E C 1.926 178.476 176.600 -0.084 0.000 0.984 17 E CA 0.594 56.954 56.400 -0.067 0.000 0.806 17 E CB -0.240 29.444 29.700 -0.027 0.000 0.750 17 E HN 0.295 nan 8.360 nan 0.000 0.458 18 L N 0.071 121.238 121.223 -0.093 0.000 2.012 18 L HA -0.180 4.161 4.340 0.001 0.000 0.210 18 L C 2.097 178.884 176.870 -0.139 0.000 1.073 18 L CA 1.635 56.427 54.840 -0.080 0.000 0.748 18 L CB -0.346 41.704 42.059 -0.015 0.000 0.891 18 L HN 0.219 nan 8.230 nan 0.000 0.431 19 L N -0.689 120.369 121.223 -0.275 0.000 2.083 19 L HA -0.252 4.089 4.340 0.001 0.000 0.209 19 L C 2.663 179.445 176.870 -0.147 0.000 1.083 19 L CA 1.547 56.235 54.840 -0.254 0.000 0.752 19 L CB -0.698 41.127 42.059 -0.390 0.000 0.899 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 K N 0.238 120.560 120.400 -0.129 0.000 2.032 20 K HA -0.201 4.120 4.320 0.001 0.000 0.209 20 K C 2.101 178.665 176.600 -0.061 0.000 1.048 20 K CA 1.925 58.163 56.287 -0.083 0.000 0.927 20 K CB -0.146 32.313 32.500 -0.069 0.000 0.712 20 K HN 0.267 nan 8.250 nan 0.000 0.441 21 V N 0.062 119.942 119.914 -0.055 0.000 2.626 21 V HA -0.127 3.994 4.120 0.001 0.000 0.252 21 V C 1.677 177.750 176.094 -0.036 0.000 1.067 21 V CA 1.185 63.462 62.300 -0.038 0.000 1.081 21 V CB -0.293 31.513 31.823 -0.029 0.000 0.686 21 V HN 0.181 nan 8.190 nan 0.000 0.468 22 L N 1.874 123.070 121.223 -0.045 0.000 2.549 22 L HA 0.333 4.673 4.340 0.001 0.000 0.229 22 L C 2.039 178.887 176.870 -0.037 0.000 1.158 22 L CA 1.348 56.166 54.840 -0.037 0.000 0.842 22 L CB -1.396 40.638 42.059 -0.042 0.000 0.952 22 L HN 0.763 nan 8.230 nan 0.000 0.452 23 G N -1.100 107.675 108.800 -0.042 0.000 2.136 23 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 23 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 23 G C 0.360 175.237 174.900 -0.038 0.000 0.989 23 G CA 0.224 45.303 45.100 -0.036 0.000 0.682 23 G HN 0.146 nan 8.290 nan 0.000 0.522 24 V N 1.743 121.625 119.914 -0.052 0.000 2.572 24 V HA 0.322 4.443 4.120 0.001 0.000 0.291 24 V C 1.001 177.066 176.094 -0.047 0.000 1.039 24 V CA -0.112 62.157 62.300 -0.052 0.000 1.055 24 V CB 0.632 32.410 31.823 -0.074 0.000 0.969 24 V HN 0.735 nan 8.190 nan 0.000 0.482 25 N N 4.393 123.073 118.700 -0.034 0.000 2.444 25 N HA 0.082 4.822 4.740 0.001 0.000 0.255 25 N C 0.817 176.309 175.510 -0.031 0.000 1.255 25 N CA 0.003 53.036 53.050 -0.028 0.000 0.933 25 N CB 1.103 39.579 38.487 -0.019 0.000 1.143 25 N HN 0.257 nan 8.380 nan 0.000 0.453 26 V N 1.916 121.814 119.914 -0.027 0.000 2.324 26 V HA -0.289 3.832 4.120 0.001 0.000 0.250 26 V C 2.114 178.196 176.094 -0.021 0.000 1.060 26 V CA 2.290 64.575 62.300 -0.026 0.000 1.042 26 V CB -0.736 31.075 31.823 -0.021 0.000 0.650 26 V HN 0.840 nan 8.190 nan 0.000 0.450 27 M N -0.636 118.955 119.600 -0.015 0.000 2.084 27 M HA -0.213 4.267 4.480 0.001 0.000 0.259 27 M C 2.118 178.413 176.300 -0.009 0.000 1.072 27 M CA 2.580 57.874 55.300 -0.009 0.000 1.107 27 M CB -0.349 32.248 32.600 -0.006 0.000 1.299 27 M HN 0.371 nan 8.290 nan 0.000 0.413 28 L N -0.333 120.883 121.223 -0.011 0.000 2.127 28 L HA -0.227 4.114 4.340 0.001 0.000 0.211 28 L C 2.708 179.568 176.870 -0.017 0.000 1.089 28 L CA 1.236 56.070 54.840 -0.009 0.000 0.757 28 L CB -0.704 41.348 42.059 -0.011 0.000 0.899 28 L HN 0.389 nan 8.230 nan 0.000 0.434 29 R N -0.129 120.350 120.500 -0.036 0.000 2.075 29 R HA -0.120 4.220 4.340 0.001 0.000 0.232 29 R C 2.321 178.602 176.300 -0.032 0.000 1.126 29 R CA 0.960 57.023 56.100 -0.061 0.000 0.963 29 R CB -0.091 30.161 30.300 -0.080 0.000 0.858 29 R HN 0.238 nan 8.270 nan 0.000 0.435 30 K N 0.716 121.108 120.400 -0.015 0.000 2.097 30 K HA -0.074 4.247 4.320 0.001 0.000 0.205 30 K C 2.074 178.686 176.600 0.019 0.000 1.050 30 K CA 1.036 57.325 56.287 0.003 0.000 0.938 30 K CB -0.339 32.162 32.500 0.001 0.000 0.718 30 K HN 0.230 nan 8.250 nan 0.000 0.442 31 I N 1.110 121.690 120.570 0.018 0.000 2.226 31 I HA -0.290 3.881 4.170 0.001 0.000 0.245 31 I C 2.387 178.535 176.117 0.051 0.000 1.100 31 I CA 1.274 62.592 61.300 0.029 0.000 1.374 31 I CB -0.294 37.720 38.000 0.023 0.000 1.057 31 I HN 0.069 nan 8.210 nan 0.000 0.413 32 A N 0.401 123.256 122.820 0.057 0.000 1.873 32 A HA -0.171 4.150 4.320 0.001 0.000 0.215 32 A C 2.423 180.125 177.584 0.197 0.000 1.186 32 A CA 1.976 54.084 52.037 0.119 0.000 0.616 32 A CB -1.112 17.942 19.000 0.091 0.000 0.823 32 A HN 0.360 nan 8.150 nan 0.000 0.442 33 V N -2.138 117.866 119.914 0.150 0.000 2.407 33 V HA -0.078 4.042 4.120 0.001 0.000 0.248 33 V C 2.507 178.682 176.094 0.134 0.000 1.055 33 V CA 1.979 64.400 62.300 0.202 0.000 1.049 33 V CB -1.482 30.410 31.823 0.116 0.000 0.662 33 V HN 0.522 nan 8.190 nan 0.000 0.455 34 A N 0.820 123.691 122.820 0.085 0.000 1.877 34 A HA 0.065 4.386 4.320 0.001 0.000 0.216 34 A C 2.525 180.143 177.584 0.057 0.000 1.186 34 A CA 2.542 54.614 52.037 0.059 0.000 0.620 34 A CB -1.171 17.854 19.000 0.042 0.000 0.822 34 A HN 1.012 nan 8.150 nan 0.000 0.443 35 A N -0.170 122.690 122.820 0.067 0.000 1.898 35 A HA 0.225 4.546 4.320 0.001 0.000 0.216 35 A C 2.359 179.972 177.584 0.049 0.000 1.181 35 A CA 1.754 53.824 52.037 0.055 0.000 0.620 35 A CB -0.973 18.062 19.000 0.060 0.000 0.819 35 A HN 1.163 nan 8.150 nan 0.000 0.442 36 A N -0.317 122.544 122.820 0.067 0.000 2.259 36 A HA 0.056 4.376 4.320 0.001 0.000 0.212 36 A C 2.150 179.724 177.584 -0.016 0.000 1.178 36 A CA 1.487 53.524 52.037 0.000 0.000 0.734 36 A CB -0.683 18.291 19.000 -0.043 0.000 0.774 36 A HN 0.431 nan 8.150 nan 0.000 0.481 37 S N -0.582 115.128 115.700 0.016 0.000 2.355 37 S HA -0.069 4.401 4.470 0.001 0.000 0.222 37 S C 1.266 175.866 174.600 0.002 0.000 1.031 37 S CA 1.644 59.848 58.200 0.007 0.000 0.993 37 S CB -0.055 63.156 63.200 0.019 0.000 0.859 37 S HN 0.545 nan 8.310 nan 0.000 0.453 38 K N 2.108 122.516 120.400 0.013 0.000 2.679 38 K HA 0.302 4.622 4.320 0.001 0.000 0.188 38 K C -2.854 173.766 176.600 0.032 0.000 1.055 38 K CA -2.266 54.034 56.287 0.022 0.000 1.006 38 K CB 0.849 33.363 32.500 0.023 0.000 1.317 38 K HN 0.104 nan 8.250 nan 0.000 0.584 39 P HA 0.458 nan 4.420 nan 0.000 0.279 39 P C -1.153 176.197 177.300 0.084 0.000 1.276 39 P CA -0.822 62.311 63.100 0.055 0.000 0.801 39 P CB 1.512 33.250 31.700 0.063 0.000 1.127 40 A N 0.247 123.111 122.820 0.073 0.000 2.374 40 A HA 0.580 4.901 4.320 0.001 0.000 0.305 40 A C -1.004 176.612 177.584 0.054 0.000 1.053 40 A CA -0.647 51.440 52.037 0.083 0.000 0.726 40 A CB 1.247 20.284 19.000 0.061 0.000 1.229 40 A HN 0.262 nan 8.150 nan 0.000 0.431 41 V N 2.532 122.476 119.914 0.049 0.000 2.417 41 V HA 0.405 4.525 4.120 0.001 0.000 0.291 41 V C -0.253 175.900 176.094 0.098 0.000 1.024 41 V CA -0.345 61.933 62.300 -0.037 0.000 0.861 41 V CB 1.467 33.099 31.823 -0.318 0.000 0.985 41 V HN 0.961 nan 8.190 nan 0.000 0.436 42 E N 5.198 125.448 120.200 0.083 0.000 2.176 42 E HA 0.644 4.995 4.350 0.001 0.000 0.267 42 E C -1.199 175.508 176.600 0.178 0.000 0.893 42 E CA -0.475 56.022 56.400 0.161 0.000 0.761 42 E CB 2.586 32.375 29.700 0.148 0.000 1.133 42 E HN 0.528 nan 8.360 nan 0.000 0.409 43 I N 2.477 123.218 120.570 0.286 0.000 2.569 43 I HA 0.388 4.559 4.170 0.001 0.000 0.296 43 I C -0.545 175.733 176.117 0.267 0.000 1.028 43 I CA -1.052 60.414 61.300 0.278 0.000 1.082 43 I CB 1.844 40.067 38.000 0.372 0.000 1.264 43 I HN 0.215 nan 8.210 nan 0.000 0.429 44 K N 5.244 125.781 120.400 0.229 0.000 2.426 44 K HA 0.397 4.718 4.320 0.001 0.000 0.254 44 K C -1.221 175.348 176.600 -0.052 0.000 0.936 44 K CA -0.525 55.824 56.287 0.103 0.000 0.801 44 K CB 1.712 34.250 32.500 0.063 0.000 1.139 44 K HN 0.569 nan 8.250 nan 0.000 0.424 45 Q N 3.161 122.868 119.800 -0.156 0.000 2.333 45 Q HA 0.337 4.678 4.340 0.001 0.000 0.267 45 Q C -1.093 174.736 176.000 -0.285 0.000 1.012 45 Q CA -0.521 54.981 55.803 -0.502 0.000 0.824 45 Q CB 1.329 29.743 28.738 -0.540 0.000 1.290 45 Q HN 0.572 nan 8.270 nan 0.000 0.449 46 E N 3.278 123.298 120.200 -0.299 0.000 2.279 46 E HA 0.313 4.664 4.350 0.001 0.000 0.252 46 E C 0.176 176.700 176.600 -0.127 0.000 0.894 46 E CA 0.130 56.438 56.400 -0.154 0.000 0.785 46 E CB 1.597 31.231 29.700 -0.109 0.000 1.237 46 E HN 1.006 nan 8.360 nan 0.000 0.418 47 G N 4.681 113.442 108.800 -0.064 0.000 2.596 47 G HA2 -0.354 3.607 3.960 0.001 0.000 0.304 47 G HA3 -0.354 3.607 3.960 0.001 0.000 0.304 47 G C 0.459 175.400 174.900 0.069 0.000 1.189 47 G CA 0.500 45.609 45.100 0.015 0.000 0.986 47 G HN 0.552 nan 8.290 nan 0.000 0.548 48 D N 1.774 122.254 120.400 0.134 0.000 2.328 48 D HA 0.256 4.896 4.640 0.001 0.000 0.221 48 D C 1.460 177.851 176.300 0.151 0.000 1.072 48 D CA 1.190 55.354 54.000 0.273 0.000 0.850 48 D CB -0.010 40.972 40.800 0.302 0.000 0.922 48 D HN 0.731 nan 8.370 nan 0.000 0.516 49 T N -1.840 112.673 114.554 -0.068 0.000 2.837 49 T HA 0.575 4.925 4.350 0.001 0.000 0.285 49 T C -0.268 174.194 174.700 -0.398 0.000 0.984 49 T CA -0.610 61.406 62.100 -0.140 0.000 1.049 49 T CB 1.109 69.911 68.868 -0.109 0.000 0.947 49 T HN -0.225 nan 8.240 nan 0.000 0.472 50 F N 1.570 121.220 119.950 -0.500 0.000 2.576 50 F HA 0.607 5.133 4.527 -0.002 0.000 0.313 50 F C -0.765 174.760 175.800 -0.458 0.000 1.078 50 F CA -1.234 56.421 58.000 -0.575 0.000 0.921 50 F CB 2.257 40.566 39.000 -1.153 0.000 1.232 50 F HN 0.781 nan 8.300 nan 0.000 0.459 51 Y N 3.488 123.692 120.300 -0.160 0.000 2.442 51 Y HA 0.801 5.351 4.550 0.000 0.000 0.344 51 Y C -1.687 174.196 175.900 -0.029 0.000 0.976 51 Y CA -1.184 56.849 58.100 -0.112 0.000 1.040 51 Y CB 1.331 39.742 38.460 -0.080 0.000 1.228 51 Y HN 0.464 nan 8.280 nan 0.000 0.451 52 I N 6.381 126.535 120.570 -0.695 0.000 2.499 52 I HA 0.420 4.591 4.170 0.001 0.000 0.288 52 I C -1.244 174.457 176.117 -0.693 0.000 1.048 52 I CA -0.946 60.053 61.300 -0.502 0.000 1.062 52 I CB 2.210 40.045 38.000 -0.274 0.000 1.238 52 I HN 0.565 nan 8.210 nan 0.000 0.426 53 K N 5.664 125.798 120.400 -0.443 0.000 2.345 53 K HA 0.573 4.894 4.320 0.001 0.000 0.255 53 K C -1.206 175.313 176.600 -0.134 0.000 0.934 53 K CA -0.459 55.671 56.287 -0.262 0.000 0.801 53 K CB 2.107 34.575 32.500 -0.053 0.000 1.137 53 K HN 0.667 nan 8.250 nan 0.000 0.424 54 E N 1.563 121.697 120.200 -0.111 0.000 2.256 54 E HA 0.439 4.790 4.350 0.001 0.000 0.268 54 E C -1.642 174.939 176.600 -0.032 0.000 0.877 54 E CA -0.747 55.606 56.400 -0.077 0.000 0.757 54 E CB 2.012 31.642 29.700 -0.117 0.000 1.183 54 E HN 0.383 nan 8.360 nan 0.000 0.418 55 S N 2.058 117.755 115.700 -0.005 0.000 2.526 55 S HA 0.805 5.276 4.470 0.001 0.000 0.293 55 S C -0.519 174.092 174.600 0.019 0.000 1.092 55 S CA -0.653 57.554 58.200 0.013 0.000 0.980 55 S CB 1.490 64.705 63.200 0.024 0.000 1.048 55 S HN 0.815 nan 8.310 nan 0.000 0.483 56 T N -2.490 112.077 114.554 0.022 0.000 2.858 56 T HA 0.510 4.861 4.350 0.001 0.000 0.285 56 T C 1.284 176.001 174.700 0.028 0.000 1.052 56 T CA -0.152 61.964 62.100 0.027 0.000 1.009 56 T CB 0.644 69.531 68.868 0.031 0.000 1.241 56 T HN 0.571 nan 8.240 nan 0.000 0.542 57 T N -0.935 113.636 114.554 0.028 0.000 3.007 57 T HA -0.078 4.273 4.350 0.001 0.000 0.270 57 T C 1.885 176.600 174.700 0.026 0.000 1.107 57 T CA 1.402 63.518 62.100 0.026 0.000 1.118 57 T CB -0.854 68.029 68.868 0.025 0.000 0.889 57 T HN 0.904 nan 8.240 nan 0.000 0.506 58 V N -2.246 117.686 119.914 0.030 0.000 3.263 58 V HA 0.515 4.635 4.120 0.001 0.000 0.248 58 V C 0.786 176.898 176.094 0.029 0.000 1.145 58 V CA -0.252 62.066 62.300 0.030 0.000 1.107 58 V CB -0.651 31.192 31.823 0.034 0.000 0.797 58 V HN 0.431 nan 8.190 nan 0.000 0.467 59 R N -0.728 119.791 120.500 0.030 0.000 2.629 59 R HA 0.579 4.919 4.340 0.001 0.000 0.266 59 R C -1.472 174.843 176.300 0.025 0.000 1.051 59 R CA -0.141 55.976 56.100 0.028 0.000 0.895 59 R CB 2.256 32.576 30.300 0.032 0.000 1.246 59 R HN 0.264 nan 8.270 nan 0.000 0.459 60 T N 1.806 116.373 114.554 0.023 0.000 2.829 60 T HA 0.462 4.813 4.350 0.001 0.000 0.280 60 T C -0.937 173.771 174.700 0.013 0.000 0.999 60 T CA -0.376 61.735 62.100 0.018 0.000 0.983 60 T CB 1.781 70.665 68.868 0.028 0.000 0.968 60 T HN 0.454 nan 8.240 nan 0.000 0.446 61 T N 3.481 118.031 114.554 -0.007 0.000 2.863 61 T HA 0.517 4.868 4.350 0.001 0.000 0.285 61 T C -0.715 173.954 174.700 -0.052 0.000 1.009 61 T CA -0.794 61.296 62.100 -0.017 0.000 0.989 61 T CB 1.393 70.247 68.868 -0.024 0.000 1.004 61 T HN 0.563 nan 8.240 nan 0.000 0.455 62 E N 1.537 121.712 120.200 -0.041 0.000 2.293 62 E HA 0.713 5.064 4.350 0.001 0.000 0.270 62 E C -1.245 175.304 176.600 -0.086 0.000 0.879 62 E CA -0.878 55.455 56.400 -0.112 0.000 0.756 62 E CB 2.886 32.611 29.700 0.042 0.000 1.208 62 E HN 0.353 nan 8.360 nan 0.000 0.428 63 I N 1.820 122.277 120.570 -0.189 0.000 2.827 63 I HA 0.343 4.514 4.170 0.001 0.000 0.298 63 I C -2.000 174.082 176.117 -0.059 0.000 1.235 63 I CA -0.384 60.904 61.300 -0.020 0.000 1.021 63 I CB 2.205 40.255 38.000 0.084 0.000 1.259 63 I HN 0.703 nan 8.210 nan 0.000 0.427 64 N N 5.207 123.931 118.700 0.039 0.000 2.262 64 N HA 0.873 5.614 4.740 0.001 0.000 0.295 64 N C -1.373 174.066 175.510 -0.120 0.000 1.161 64 N CA -0.520 52.499 53.050 -0.052 0.000 0.767 64 N CB 2.047 40.569 38.487 0.059 0.000 1.499 64 N HN 0.522 nan 8.380 nan 0.000 0.476 65 F N -2.409 117.364 119.950 -0.295 0.000 2.817 65 F HA 0.606 5.132 4.527 -0.001 0.000 0.317 65 F C -1.584 174.091 175.800 -0.207 0.000 1.168 65 F CA -1.147 56.529 58.000 -0.539 0.000 0.911 65 F CB 1.331 39.391 39.000 -1.567 0.000 1.337 65 F HN 0.629 nan 8.300 nan 0.000 0.464 66 K N 1.582 122.040 120.400 0.098 0.000 2.345 66 K HA 0.685 5.005 4.320 0.001 0.000 0.255 66 K C -1.451 175.303 176.600 0.258 0.000 0.934 66 K CA -0.886 55.489 56.287 0.146 0.000 0.801 66 K CB 2.178 34.733 32.500 0.091 0.000 1.137 66 K HN 0.732 nan 8.250 nan 0.000 0.424 67 V N 3.608 123.669 119.914 0.244 0.000 2.644 67 V HA 0.109 4.229 4.120 0.001 0.000 0.305 67 V C 1.402 177.539 176.094 0.072 0.000 1.053 67 V CA 1.869 64.205 62.300 0.061 0.000 1.186 67 V CB 0.498 32.236 31.823 -0.142 0.000 0.895 67 V HN 1.164 nan 8.190 nan 0.000 0.490 68 G N 3.851 112.667 108.800 0.027 0.000 2.195 68 G HA2 -0.186 3.774 3.960 0.001 0.000 0.246 68 G HA3 -0.186 3.774 3.960 0.001 0.000 0.246 68 G C -0.031 174.909 174.900 0.067 0.000 0.984 68 G CA 0.145 45.272 45.100 0.045 0.000 0.633 68 G HN 0.679 nan 8.290 nan 0.000 0.525 69 E N 0.527 120.794 120.200 0.112 0.000 2.210 69 E HA 0.420 4.770 4.350 0.001 0.000 0.266 69 E C -0.256 176.463 176.600 0.197 0.000 0.883 69 E CA -0.706 55.770 56.400 0.127 0.000 0.761 69 E CB 1.881 31.658 29.700 0.129 0.000 1.156 69 E HN 0.378 nan 8.360 nan 0.000 0.412 70 E N 3.429 123.704 120.200 0.126 0.000 2.392 70 E HA 0.172 4.522 4.350 0.001 0.000 0.264 70 E C -1.053 175.678 176.600 0.219 0.000 1.024 70 E CA -0.064 56.394 56.400 0.096 0.000 0.903 70 E CB 0.428 30.126 29.700 -0.004 0.000 0.963 70 E HN 0.333 nan 8.360 nan 0.000 0.432 71 F N 0.632 120.576 119.950 -0.010 0.000 2.692 71 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 71 F C -0.939 174.865 175.800 0.008 0.000 1.123 71 F CA -1.323 56.693 58.000 0.026 0.000 0.961 71 F CB 0.995 40.045 39.000 0.084 0.000 1.383 71 F HN 0.367 nan 8.300 nan 0.000 0.483 72 E N 0.607 120.894 120.200 0.145 0.000 2.195 72 E HA 0.486 4.836 4.350 0.001 0.000 0.271 72 E C -1.581 175.093 176.600 0.124 0.000 0.923 72 E CA -0.499 55.906 56.400 0.007 0.000 0.790 72 E CB 1.841 31.565 29.700 0.039 0.000 1.155 72 E HN 0.764 nan 8.360 nan 0.000 0.402 73 E N 2.963 123.170 120.200 0.011 0.000 2.372 73 E HA 0.101 4.451 4.350 0.001 0.000 0.279 73 E C -1.472 175.156 176.600 0.047 0.000 0.946 73 E CA -0.691 55.778 56.400 0.115 0.000 0.769 73 E CB 1.434 31.256 29.700 0.202 0.000 1.230 73 E HN 0.598 nan 8.360 nan 0.000 0.442 74 Q N 1.116 120.955 119.800 0.065 0.000 2.306 74 Q HA 0.349 4.690 4.340 0.001 0.000 0.241 74 Q C 0.017 176.045 176.000 0.048 0.000 0.948 74 Q CA -0.616 55.212 55.803 0.041 0.000 0.886 74 Q CB 0.957 29.719 28.738 0.040 0.000 1.227 74 Q HN 0.536 nan 8.270 nan 0.000 0.457 75 T N -1.805 112.769 114.554 0.034 0.000 2.748 75 T HA 0.076 4.427 4.350 0.001 0.000 0.304 75 T C 1.471 176.201 174.700 0.050 0.000 1.041 75 T CA -0.227 61.900 62.100 0.045 0.000 1.033 75 T CB 0.670 69.553 68.868 0.026 0.000 0.995 75 T HN 0.779 nan 8.240 nan 0.000 0.536 76 V N -0.634 119.318 119.914 0.063 0.000 2.594 76 V HA -0.101 4.020 4.120 0.001 0.000 0.253 76 V C 1.920 178.047 176.094 0.055 0.000 1.069 76 V CA 1.825 64.169 62.300 0.074 0.000 1.082 76 V CB -1.170 30.732 31.823 0.131 0.000 0.680 76 V HN 0.985 nan 8.190 nan 0.000 0.469 77 D N 0.357 120.776 120.400 0.031 0.000 2.340 77 D HA 0.206 4.846 4.640 0.001 0.000 0.220 77 D C 1.553 177.863 176.300 0.015 0.000 1.039 77 D CA 0.876 54.884 54.000 0.014 0.000 0.866 77 D CB 0.466 41.262 40.800 -0.006 0.000 0.913 77 D HN 0.921 nan 8.370 nan 0.000 0.523 78 G N 0.805 109.618 108.800 0.021 0.000 2.148 78 G HA2 -0.236 3.724 3.960 0.001 0.000 0.203 78 G HA3 -0.236 3.724 3.960 0.001 0.000 0.203 78 G C 0.043 174.951 174.900 0.014 0.000 0.993 78 G CA -0.496 44.616 45.100 0.020 0.000 0.661 78 G HN 0.357 nan 8.290 nan 0.000 0.518 79 R N 0.814 121.320 120.500 0.010 0.000 2.297 79 R HA 0.473 4.813 4.340 0.001 0.000 0.308 79 R C -2.620 173.680 176.300 -0.000 0.000 1.029 79 R CA -1.799 54.303 56.100 0.002 0.000 0.929 79 R CB 1.026 31.323 30.300 -0.004 0.000 1.046 79 R HN 0.071 nan 8.270 nan 0.000 0.461 80 P HA 0.029 nan 4.420 nan 0.000 0.271 80 P C -0.709 176.572 177.300 -0.031 0.000 1.220 80 P CA -0.343 62.751 63.100 -0.010 0.000 0.768 80 P CB 0.552 32.249 31.700 -0.006 0.000 0.848 81 C N 1.404 120.673 119.300 -0.051 0.000 3.080 81 C HA 0.716 5.176 4.460 0.001 0.000 0.307 81 C C -0.668 174.234 174.990 -0.146 0.000 1.311 81 C CA -1.181 57.782 59.018 -0.092 0.000 1.533 81 C CB 1.343 29.023 27.740 -0.100 0.000 1.970 81 C HN 0.237 nan 8.230 nan 0.000 0.467 82 K N 1.468 121.765 120.400 -0.171 0.000 2.201 82 K HA 0.740 5.060 4.320 0.001 0.000 0.278 82 K C -0.213 176.166 176.600 -0.368 0.000 1.027 82 K CA 0.237 56.382 56.287 -0.237 0.000 0.909 82 K CB 1.284 33.686 32.500 -0.163 0.000 1.062 82 K HN 0.917 nan 8.250 nan 0.000 0.465 83 S N 2.111 117.425 115.700 -0.644 0.000 2.599 83 S HA 0.737 5.208 4.470 0.001 0.000 0.294 83 S C -1.562 172.570 174.600 -0.780 0.000 1.094 83 S CA -0.829 56.867 58.200 -0.842 0.000 0.931 83 S CB 1.596 63.982 63.200 -1.357 0.000 1.093 83 S HN 0.395 nan 8.310 nan 0.000 0.488 84 L N 1.797 122.703 121.223 -0.529 0.000 2.543 84 L HA 0.642 4.983 4.340 0.001 0.000 0.265 84 L C -1.682 175.005 176.870 -0.305 0.000 0.945 84 L CA -0.370 54.310 54.840 -0.266 0.000 0.869 84 L CB 1.565 43.508 42.059 -0.195 0.000 1.294 84 L HN 0.492 nan 8.230 nan 0.000 0.405 85 V N 4.764 124.538 119.914 -0.233 0.000 2.472 85 V HA 0.610 4.730 4.120 0.001 0.000 0.290 85 V C -0.129 175.769 176.094 -0.327 0.000 1.037 85 V CA -0.606 61.433 62.300 -0.435 0.000 0.908 85 V CB 1.704 33.151 31.823 -0.627 0.000 0.985 85 V HN 0.749 nan 8.190 nan 0.000 0.454 86 K N 2.763 122.957 120.400 -0.343 0.000 2.385 86 K HA 0.440 4.761 4.320 0.001 0.000 0.248 86 K C -1.439 175.022 176.600 -0.233 0.000 0.955 86 K CA -0.641 55.508 56.287 -0.230 0.000 0.816 86 K CB 2.284 34.722 32.500 -0.103 0.000 1.250 86 K HN 0.560 nan 8.250 nan 0.000 0.434 87 W N 2.277 123.574 121.300 -0.006 0.000 2.368 87 W HA 0.049 4.716 4.660 0.012 0.000 0.316 87 W C 1.393 177.918 176.519 0.010 0.000 1.375 87 W CA 0.161 57.518 57.345 0.020 0.000 1.261 87 W CB 0.539 30.036 29.460 0.061 0.000 1.298 87 W HN 0.779 nan 8.180 nan 0.000 0.539 88 E N 1.917 122.276 120.200 0.265 0.000 2.190 88 E HA -0.053 4.298 4.350 0.001 0.000 0.191 88 E C 0.604 177.305 176.600 0.168 0.000 0.978 88 E CA 1.027 57.522 56.400 0.159 0.000 0.839 88 E CB 0.401 30.159 29.700 0.096 0.000 0.787 88 E HN 0.413 nan 8.360 nan 0.000 0.473 89 S N -1.607 114.228 115.700 0.226 0.000 2.727 89 S HA 0.148 4.618 4.470 0.001 0.000 0.278 89 S C 0.528 175.203 174.600 0.125 0.000 1.186 89 S CA -0.648 57.638 58.200 0.144 0.000 0.836 89 S CB 0.994 64.258 63.200 0.106 0.000 1.186 89 S HN 0.102 nan 8.310 nan 0.000 0.499 90 E N 0.927 121.134 120.200 0.011 0.000 2.209 90 E HA -0.175 4.176 4.350 0.001 0.000 0.196 90 E C 1.098 177.663 176.600 -0.059 0.000 0.993 90 E CA 1.730 58.057 56.400 -0.122 0.000 0.819 90 E CB -0.329 29.314 29.700 -0.095 0.000 0.745 90 E HN 0.729 nan 8.360 nan 0.000 0.477 91 N N -0.980 117.797 118.700 0.130 0.000 2.235 91 N HA 0.071 4.811 4.740 0.001 0.000 0.231 91 N C -0.499 175.305 175.510 0.489 0.000 1.177 91 N CA -0.424 52.776 53.050 0.249 0.000 0.874 91 N CB 0.664 39.206 38.487 0.091 0.000 1.097 91 N HN -0.179 nan 8.380 nan 0.000 0.518 92 K N 1.689 122.415 120.400 0.545 0.000 2.553 92 K HA 0.288 4.608 4.320 0.001 0.000 0.250 92 K C -1.397 175.463 176.600 0.434 0.000 0.953 92 K CA -0.721 55.844 56.287 0.463 0.000 0.800 92 K CB 1.604 34.261 32.500 0.261 0.000 1.243 92 K HN 0.255 nan 8.250 nan 0.000 0.435 93 M N 2.701 122.407 119.600 0.177 0.000 2.528 93 M HA 0.640 5.120 4.480 0.001 0.000 0.321 93 M C -1.007 175.172 176.300 -0.202 0.000 1.153 93 M CA -0.937 54.258 55.300 -0.175 0.000 0.951 93 M CB 1.940 34.128 32.600 -0.686 0.000 1.705 93 M HN 0.254 nan 8.290 nan 0.000 0.451 94 V N 0.376 120.101 119.914 -0.315 0.000 2.709 94 V HA 0.697 4.818 4.120 0.001 0.000 0.308 94 V C -1.217 174.505 176.094 -0.620 0.000 1.062 94 V CA -0.685 61.393 62.300 -0.369 0.000 0.901 94 V CB 1.156 32.856 31.823 -0.206 0.000 1.003 94 V HN 1.135 nan 8.190 nan 0.000 0.425 95 C N 6.119 124.861 119.300 -0.929 0.000 2.281 95 C HA 0.728 5.188 4.460 0.001 0.000 0.323 95 C C 0.233 174.792 174.990 -0.718 0.000 1.270 95 C CA -0.132 58.215 59.018 -1.119 0.000 1.559 95 C CB -0.084 26.306 27.740 -2.249 0.000 2.239 95 C HN 1.142 nan 8.230 nan 0.000 0.488 96 E N 5.245 125.146 120.200 -0.498 0.000 2.216 96 E HA 0.559 4.909 4.350 0.001 0.000 0.279 96 E C -1.028 175.366 176.600 -0.343 0.000 0.997 96 E CA -0.442 55.753 56.400 -0.342 0.000 0.817 96 E CB 1.031 30.583 29.700 -0.246 0.000 1.096 96 E HN 0.752 nan 8.360 nan 0.000 0.393 97 Q N 1.799 121.443 119.800 -0.260 0.000 2.375 97 Q HA 0.385 4.726 4.340 0.001 0.000 0.271 97 Q C -1.193 174.710 176.000 -0.163 0.000 1.074 97 Q CA -0.970 54.694 55.803 -0.232 0.000 0.808 97 Q CB 2.809 31.437 28.738 -0.182 0.000 1.327 97 Q HN 0.447 nan 8.270 nan 0.000 0.441 98 K N 2.173 122.480 120.400 -0.154 0.000 2.463 98 K HA 0.340 4.660 4.320 0.001 0.000 0.255 98 K C -1.247 175.298 176.600 -0.092 0.000 0.942 98 K CA -0.778 55.443 56.287 -0.110 0.000 0.814 98 K CB 1.227 33.663 32.500 -0.106 0.000 1.122 98 K HN 0.475 nan 8.250 nan 0.000 0.425 99 L N 5.378 126.560 121.223 -0.069 0.000 2.453 99 L HA 0.086 4.426 4.340 0.001 0.000 0.272 99 L C 0.482 177.322 176.870 -0.049 0.000 1.182 99 L CA 0.579 55.387 54.840 -0.053 0.000 0.858 99 L CB 0.532 42.567 42.059 -0.040 0.000 1.120 99 L HN 0.856 nan 8.230 nan 0.000 0.474 100 L N 2.919 124.116 121.223 -0.043 0.000 2.270 100 L HA 0.130 4.471 4.340 0.001 0.000 0.210 100 L C 0.803 177.657 176.870 -0.027 0.000 1.104 100 L CA 0.521 55.340 54.840 -0.036 0.000 0.804 100 L CB -0.273 41.767 42.059 -0.032 0.000 0.937 100 L HN 0.586 nan 8.230 nan 0.000 0.450 101 K N -0.369 120.018 120.400 -0.023 0.000 2.422 101 K HA 0.497 4.817 4.320 0.001 0.000 0.251 101 K C 0.067 176.656 176.600 -0.018 0.000 0.933 101 K CA 0.116 56.392 56.287 -0.018 0.000 0.798 101 K CB 1.875 34.367 32.500 -0.013 0.000 1.238 101 K HN 0.036 nan 8.250 nan 0.000 0.428 102 G N 2.180 110.970 108.800 -0.017 0.000 2.601 102 G HA2 -0.225 3.736 3.960 0.001 0.000 0.261 102 G HA3 -0.225 3.736 3.960 0.001 0.000 0.261 102 G C -0.873 174.016 174.900 -0.019 0.000 1.289 102 G CA -0.285 44.806 45.100 -0.016 0.000 0.920 102 G HN 0.586 nan 8.290 nan 0.000 0.571 103 E N -0.142 120.047 120.200 -0.018 0.000 2.320 103 E HA 0.716 5.066 4.350 0.001 0.000 0.264 103 E C 0.400 176.989 176.600 -0.019 0.000 0.923 103 E CA 0.062 56.450 56.400 -0.020 0.000 0.796 103 E CB 1.828 31.517 29.700 -0.018 0.000 1.262 103 E HN 1.725 nan 8.360 nan 0.000 0.428 104 G N 0.619 109.406 108.800 -0.021 0.000 2.349 104 G HA2 0.353 4.313 3.960 0.001 0.000 0.294 104 G HA3 0.353 4.313 3.960 0.001 0.000 0.294 104 G C -2.971 171.917 174.900 -0.021 0.000 1.380 104 G CA -0.872 44.216 45.100 -0.020 0.000 0.811 104 G HN 0.258 nan 8.290 nan 0.000 0.519 105 P HA 0.200 nan 4.420 nan 0.000 0.266 105 P C -0.312 176.974 177.300 -0.022 0.000 1.193 105 P CA -0.035 63.053 63.100 -0.019 0.000 0.770 105 P CB 0.545 32.236 31.700 -0.015 0.000 0.836 106 K N 1.979 122.364 120.400 -0.025 0.000 2.383 106 K HA 0.236 4.557 4.320 0.001 0.000 0.286 106 K C -0.157 176.426 176.600 -0.028 0.000 1.051 106 K CA -0.122 56.145 56.287 -0.033 0.000 0.974 106 K CB 0.004 32.483 32.500 -0.035 0.000 0.968 106 K HN 0.570 nan 8.250 nan 0.000 0.475 107 T N 0.382 114.916 114.554 -0.034 0.000 2.885 107 T HA 0.619 4.970 4.350 0.001 0.000 0.285 107 T C -0.434 174.238 174.700 -0.045 0.000 1.019 107 T CA -0.788 61.302 62.100 -0.016 0.000 1.010 107 T CB 1.622 70.496 68.868 0.010 0.000 1.022 107 T HN 0.570 nan 8.240 nan 0.000 0.466 108 S N 1.246 116.934 115.700 -0.019 0.000 2.625 108 S HA 0.834 5.305 4.470 0.001 0.000 0.271 108 S C -1.609 173.028 174.600 0.061 0.000 1.161 108 S CA -1.169 56.980 58.200 -0.085 0.000 0.820 108 S CB 1.526 64.651 63.200 -0.124 0.000 1.137 108 S HN 1.292 nan 8.310 nan 0.000 0.470 109 W N 0.300 121.546 121.300 -0.090 0.000 3.118 109 W HA 0.713 5.373 4.660 0.000 0.000 0.328 109 W C -1.550 174.907 176.519 -0.103 0.000 1.239 109 W CA -0.539 56.758 57.345 -0.080 0.000 1.176 109 W CB 0.882 30.294 29.460 -0.080 0.000 1.433 109 W HN 1.105 nan 8.180 nan 0.000 0.562 110 T N -0.129 114.635 114.554 0.351 0.000 2.903 110 T HA 0.768 5.118 4.350 0.001 0.000 0.299 110 T C -1.572 173.309 174.700 0.301 0.000 1.093 110 T CA -0.814 61.419 62.100 0.220 0.000 1.002 110 T CB 2.349 71.266 68.868 0.082 0.000 1.127 110 T HN 0.558 nan 8.240 nan 0.000 0.488 111 L N 1.441 122.810 121.223 0.243 0.000 2.410 111 L HA 0.683 5.023 4.340 0.001 0.000 0.270 111 L C -0.584 176.483 176.870 0.328 0.000 0.983 111 L CA -0.678 54.288 54.840 0.209 0.000 0.822 111 L CB 2.203 44.318 42.059 0.093 0.000 1.285 111 L HN 0.893 nan 8.230 nan 0.000 0.409 112 E N 3.794 124.195 120.200 0.336 0.000 2.292 112 E HA 0.423 4.774 4.350 0.001 0.000 0.272 112 E C -1.807 174.889 176.600 0.160 0.000 0.881 112 E CA -0.669 55.926 56.400 0.326 0.000 0.754 112 E CB 2.505 32.315 29.700 0.183 0.000 1.201 112 E HN 0.490 nan 8.360 nan 0.000 0.425 113 L N 4.996 126.204 121.223 -0.025 0.000 2.277 113 L HA 0.326 4.666 4.340 0.001 0.000 0.284 113 L C 0.270 177.092 176.870 -0.080 0.000 1.028 113 L CA -0.356 54.331 54.840 -0.255 0.000 0.835 113 L CB 1.252 42.866 42.059 -0.742 0.000 1.215 113 L HN 0.781 nan 8.230 nan 0.000 0.425 114 T N 0.177 114.722 114.554 -0.016 0.000 2.813 114 T HA 0.052 4.403 4.350 0.001 0.000 0.297 114 T C 1.234 175.942 174.700 0.013 0.000 1.036 114 T CA -0.051 62.058 62.100 0.015 0.000 1.044 114 T CB 0.597 69.485 68.868 0.034 0.000 0.993 114 T HN 0.766 nan 8.240 nan 0.000 0.535 115 N N 0.434 119.144 118.700 0.017 0.000 2.309 115 N HA -0.136 4.605 4.740 0.001 0.000 0.182 115 N C 0.750 176.274 175.510 0.022 0.000 1.018 115 N CA 0.820 53.878 53.050 0.014 0.000 0.876 115 N CB -0.285 38.210 38.487 0.012 0.000 0.972 115 N HN 0.782 nan 8.380 nan 0.000 0.434 116 D N -0.705 119.714 120.400 0.032 0.000 2.434 116 D HA 0.157 4.797 4.640 0.001 0.000 0.232 116 D C 0.992 177.330 176.300 0.063 0.000 1.166 116 D CA -0.176 53.847 54.000 0.039 0.000 0.830 116 D CB -0.332 40.489 40.800 0.034 0.000 0.960 116 D HN 0.380 nan 8.370 nan 0.000 0.497 117 G N 0.233 109.080 108.800 0.079 0.000 2.176 117 G HA2 -0.305 3.656 3.960 0.001 0.000 0.252 117 G HA3 -0.305 3.656 3.960 0.001 0.000 0.252 117 G C -0.191 174.858 174.900 0.250 0.000 1.024 117 G CA 0.051 45.240 45.100 0.147 0.000 0.755 117 G HN 0.480 nan 8.290 nan 0.000 0.507 118 E N -1.123 119.183 120.200 0.177 0.000 2.248 118 E HA 0.635 4.986 4.350 0.001 0.000 0.272 118 E C -0.248 176.400 176.600 0.080 0.000 1.008 118 E CA -0.973 55.541 56.400 0.191 0.000 0.856 118 E CB 1.794 31.560 29.700 0.110 0.000 1.120 118 E HN 0.205 nan 8.360 nan 0.000 0.397 119 L N 3.185 124.387 121.223 -0.035 0.000 2.296 119 L HA 0.442 4.782 4.340 0.001 0.000 0.286 119 L C -1.440 175.419 176.870 -0.018 0.000 1.023 119 L CA -0.212 54.456 54.840 -0.287 0.000 0.812 119 L CB 0.892 42.339 42.059 -1.020 0.000 1.223 119 L HN 0.426 nan 8.230 nan 0.000 0.421 120 I N 5.833 126.416 120.570 0.021 0.000 2.362 120 I HA 0.397 4.568 4.170 0.001 0.000 0.289 120 I C -0.821 175.350 176.117 0.090 0.000 0.994 120 I CA -0.452 60.888 61.300 0.067 0.000 1.158 120 I CB 1.750 39.785 38.000 0.058 0.000 1.315 120 I HN 0.497 nan 8.210 nan 0.000 0.451 121 L N 6.421 127.709 121.223 0.108 0.000 2.307 121 L HA 0.688 5.029 4.340 0.001 0.000 0.284 121 L C -0.439 176.484 176.870 0.088 0.000 1.023 121 L CA 0.470 55.368 54.840 0.098 0.000 0.810 121 L CB 1.672 43.796 42.059 0.107 0.000 1.231 121 L HN 0.545 nan 8.230 nan 0.000 0.423 122 T N 6.307 120.928 114.554 0.112 0.000 2.829 122 T HA 0.643 4.994 4.350 0.001 0.000 0.280 122 T C -0.485 174.300 174.700 0.142 0.000 0.999 122 T CA -0.359 61.803 62.100 0.104 0.000 0.983 122 T CB 1.206 70.126 68.868 0.087 0.000 0.968 122 T HN 0.588 nan 8.240 nan 0.000 0.446 123 M N 2.826 122.502 119.600 0.127 0.000 2.326 123 M HA 0.471 4.952 4.480 0.001 0.000 0.306 123 M C -0.195 176.170 176.300 0.109 0.000 1.054 123 M CA -0.801 54.589 55.300 0.150 0.000 0.922 123 M CB 2.382 35.075 32.600 0.155 0.000 1.632 123 M HN 0.709 nan 8.290 nan 0.000 0.436 124 T N 0.055 114.663 114.554 0.090 0.000 2.863 124 T HA 0.905 5.255 4.350 0.001 0.000 0.285 124 T C -0.880 173.843 174.700 0.039 0.000 1.009 124 T CA -0.846 61.284 62.100 0.051 0.000 0.989 124 T CB 1.927 70.811 68.868 0.027 0.000 1.004 124 T HN 0.768 nan 8.240 nan 0.000 0.455 125 A N 3.249 126.083 122.820 0.024 0.000 2.457 125 A HA 0.691 5.011 4.320 0.001 0.000 0.283 125 A C 0.240 177.824 177.584 -0.001 0.000 1.166 125 A CA -0.546 51.496 52.037 0.010 0.000 0.740 125 A CB 0.176 19.181 19.000 0.008 0.000 1.181 125 A HN 0.947 nan 8.150 nan 0.000 0.446 126 D N 1.335 121.731 120.400 -0.007 0.000 4.134 126 D HA -0.258 4.383 4.640 0.001 0.000 0.141 126 D C 0.505 176.801 176.300 -0.007 0.000 0.779 126 D CA 2.635 56.629 54.000 -0.010 0.000 1.126 126 D CB -0.622 40.171 40.800 -0.012 0.000 0.523 126 D HN 0.722 nan 8.370 nan 0.000 0.513 127 D N 0.560 120.957 120.400 -0.005 0.000 2.369 127 D HA 0.215 4.855 4.640 0.001 0.000 0.211 127 D C 0.494 176.795 176.300 0.003 0.000 1.077 127 D CA -0.110 53.889 54.000 -0.002 0.000 0.842 127 D CB 0.039 40.837 40.800 -0.004 0.000 0.947 127 D HN 0.219 nan 8.370 nan 0.000 0.509 128 V N 1.191 121.108 119.914 0.004 0.000 2.530 128 V HA 0.292 4.412 4.120 0.001 0.000 0.282 128 V C 0.126 176.234 176.094 0.022 0.000 1.048 128 V CA -0.582 61.724 62.300 0.010 0.000 0.997 128 V CB 1.742 33.566 31.823 0.003 0.000 0.987 128 V HN -0.033 nan 8.190 nan 0.000 0.477 129 V N 4.478 124.410 119.914 0.029 0.000 2.588 129 V HA 0.421 4.541 4.120 0.001 0.000 0.304 129 V C -0.250 175.877 176.094 0.056 0.000 1.042 129 V CA -0.544 61.781 62.300 0.042 0.000 0.877 129 V CB 1.802 33.645 31.823 0.034 0.000 0.996 129 V HN 1.031 nan 8.190 nan 0.000 0.425 130 C N 4.214 123.561 119.300 0.079 0.000 2.417 130 C HA 0.870 5.330 4.460 0.001 0.000 0.324 130 C C 0.231 175.267 174.990 0.076 0.000 1.240 130 C CA 0.106 59.184 59.018 0.100 0.000 1.632 130 C CB 0.973 28.822 27.740 0.181 0.000 2.241 130 C HN 0.968 nan 8.230 nan 0.000 0.499 131 T N 5.437 120.020 114.554 0.049 0.000 2.848 131 T HA 0.506 4.856 4.350 0.001 0.000 0.285 131 T C -1.094 173.589 174.700 -0.028 0.000 0.995 131 T CA -0.545 61.568 62.100 0.021 0.000 0.970 131 T CB 1.202 70.081 68.868 0.018 0.000 0.976 131 T HN 0.740 nan 8.240 nan 0.000 0.441 132 K N 1.880 122.247 120.400 -0.056 0.000 2.371 132 K HA 0.754 5.075 4.320 0.001 0.000 0.251 132 K C -1.324 175.149 176.600 -0.212 0.000 0.934 132 K CA -0.933 55.235 56.287 -0.197 0.000 0.798 132 K CB 2.691 35.032 32.500 -0.265 0.000 1.204 132 K HN 0.289 nan 8.250 nan 0.000 0.427 133 V N 3.044 122.753 119.914 -0.342 0.000 2.540 133 V HA 0.464 4.584 4.120 0.001 0.000 0.302 133 V C -1.269 174.628 176.094 -0.329 0.000 1.035 133 V CA -0.906 61.274 62.300 -0.200 0.000 0.873 133 V CB 0.853 32.629 31.823 -0.078 0.000 0.992 133 V HN 0.620 nan 8.190 nan 0.000 0.428 134 Y N 2.698 123.010 120.300 0.021 0.000 2.570 134 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 134 Y C 0.118 176.194 175.900 0.293 0.000 1.014 134 Y CA -1.125 57.058 58.100 0.139 0.000 1.063 134 Y CB 2.179 40.734 38.460 0.159 0.000 1.272 134 Y HN 0.553 nan 8.280 nan 0.000 0.477 135 V N -1.384 118.839 119.914 0.516 0.000 3.074 135 V HA 0.670 4.791 4.120 0.001 0.000 0.314 135 V C -0.417 175.854 176.094 0.295 0.000 1.117 135 V CA -1.697 60.874 62.300 0.451 0.000 1.014 135 V CB 1.867 33.812 31.823 0.204 0.000 1.057 135 V HN 0.744 nan 8.190 nan 0.000 0.438 136 R N 1.235 121.673 120.500 -0.103 0.000 2.590 136 R HA 0.276 4.617 4.340 0.001 0.000 0.274 136 R C 0.318 176.517 176.300 -0.167 0.000 1.061 136 R CA -0.179 55.662 56.100 -0.432 0.000 1.081 136 R CB 0.649 30.585 30.300 -0.607 0.000 0.984 136 R HN 0.813 nan 8.270 nan 0.000 0.448 137 E N 0.000 120.106 120.200 -0.157 0.000 2.725 137 E HA 0.000 4.351 4.350 0.001 0.000 0.291 137 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 137 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440