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 3i17_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI ETMTADDVVC 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 0.000 177.347 177.300 0.079 0.000 1.155 1 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 2 N N 0.022 118.764 118.700 0.070 0.000 2.469 2 N HA 0.325 4.611 4.740 -0.756 0.000 0.253 2 N C -0.188 175.462 175.510 0.234 0.000 0.970 2 N CA -0.379 52.773 53.050 0.170 0.000 0.940 2 N CB 0.169 38.722 38.487 0.109 0.000 1.128 2 N HN 0.137 nan 8.380 nan 0.000 0.503 3 F N 0.581 120.715 119.950 0.307 0.000 2.748 3 F HA 0.159 4.232 4.527 -0.756 0.000 0.299 3 F C 1.312 177.414 175.800 0.503 0.000 1.154 3 F CA 0.139 58.386 58.000 0.412 0.000 1.446 3 F CB 0.028 39.303 39.000 0.458 0.000 1.112 3 F HN 0.267 nan 8.300 nan 0.000 0.584 4 S N 0.200 116.173 115.700 0.455 0.000 2.560 4 S HA 0.475 4.491 4.470 -0.756 0.000 0.284 4 S C 0.601 175.345 174.600 0.239 0.000 1.327 4 S CA 0.481 58.868 58.200 0.311 0.000 1.055 4 S CB 0.389 63.676 63.200 0.146 0.000 0.868 4 S HN 0.577 nan 8.310 nan 0.000 0.506 5 G N 2.853 111.742 108.800 0.148 0.000 2.369 5 G HA2 0.035 3.541 3.960 -0.756 0.000 0.295 5 G HA3 0.035 3.541 3.960 -0.756 0.000 0.295 5 G C -1.862 172.917 174.900 -0.202 0.000 1.298 5 G CA -1.038 43.962 45.100 -0.166 0.000 0.940 5 G HN 0.581 nan 8.290 nan 0.000 0.536 6 N N 0.032 118.521 118.700 -0.352 0.000 2.424 6 N HA 0.468 4.754 4.740 -0.756 0.000 0.271 6 N C -1.350 173.980 175.510 -0.299 0.000 0.985 6 N CA -0.180 52.758 53.050 -0.188 0.000 0.921 6 N CB 1.507 39.938 38.487 -0.093 0.000 1.149 6 N HN 0.419 nan 8.380 nan 0.000 0.492 7 W N 2.522 123.813 121.300 -0.016 0.000 2.529 7 W HA 0.329 4.561 4.660 -0.713 0.000 0.321 7 W C 0.267 176.864 176.519 0.131 0.000 1.047 7 W CA -0.860 56.493 57.345 0.014 0.000 1.216 7 W CB 1.213 30.576 29.460 -0.162 0.000 1.357 7 W HN 0.284 nan 8.180 nan 0.000 0.489 8 K N 3.268 123.906 120.400 0.398 0.000 2.221 8 K HA 0.682 4.549 4.320 -0.756 0.000 0.258 8 K C -0.731 176.081 176.600 0.352 0.000 0.944 8 K CA -0.824 55.662 56.287 0.332 0.000 0.823 8 K CB 2.368 34.960 32.500 0.153 0.000 1.113 8 K HN 0.601 nan 8.250 nan 0.000 0.431 9 I N 4.663 125.352 120.570 0.198 0.000 2.588 9 I HA 0.005 3.721 4.170 -0.756 0.000 0.283 9 I C 0.793 176.856 176.117 -0.091 0.000 1.119 9 I CA -0.257 60.936 61.300 -0.178 0.000 1.419 9 I CB 0.587 38.413 38.000 -0.290 0.000 1.394 9 I HN 0.894 nan 8.210 nan 0.000 0.562 10 I N 4.651 125.144 120.570 -0.128 0.000 4.312 10 I HA 0.318 4.034 4.170 -0.756 0.000 0.324 10 I C 0.283 176.354 176.117 -0.077 0.000 1.298 10 I CA -0.327 60.939 61.300 -0.057 0.000 1.231 10 I CB 0.106 38.104 38.000 -0.004 0.000 1.152 10 I HN 0.515 nan 8.210 nan 0.000 0.421 11 R N 0.654 121.076 120.500 -0.131 0.000 2.733 11 R HA 0.738 4.624 4.340 -0.756 0.000 0.272 11 R C -1.284 174.930 176.300 -0.143 0.000 1.029 11 R CA -0.675 55.362 56.100 -0.106 0.000 0.888 11 R CB 1.511 31.776 30.300 -0.058 0.000 1.251 11 R HN 0.003 nan 8.270 nan 0.000 0.464 12 S N -0.163 115.483 115.700 -0.089 0.000 2.543 12 S HA 0.354 4.371 4.470 -0.756 0.000 0.273 12 S C -1.856 172.733 174.600 -0.019 0.000 1.152 12 S CA -0.656 57.498 58.200 -0.077 0.000 0.910 12 S CB 1.515 64.656 63.200 -0.098 0.000 1.105 12 S HN 0.704 nan 8.310 nan 0.000 0.465 13 E N 2.677 122.882 120.200 0.009 0.000 2.331 13 E HA 0.558 4.455 4.350 -0.756 0.000 0.275 13 E C -0.602 176.039 176.600 0.068 0.000 0.895 13 E CA -0.964 55.457 56.400 0.035 0.000 0.753 13 E CB 0.997 30.709 29.700 0.020 0.000 1.216 13 E HN 0.484 nan 8.360 nan 0.000 0.434 14 N N 0.473 119.217 118.700 0.074 0.000 2.850 14 N HA -0.207 4.079 4.740 -0.756 0.000 0.249 14 N C -0.083 175.494 175.510 0.111 0.000 1.060 14 N CA 0.938 54.029 53.050 0.069 0.000 0.825 14 N CB -1.493 37.023 38.487 0.048 0.000 1.132 14 N HN 0.636 nan 8.380 nan 0.000 0.564 15 F N 1.660 121.607 119.950 -0.006 0.000 2.051 15 F HA -0.075 3.997 4.527 -0.758 0.000 0.296 15 F C 2.332 178.131 175.800 -0.003 0.000 1.122 15 F CA 2.419 60.416 58.000 -0.004 0.000 1.201 15 F CB -0.403 38.593 39.000 -0.007 0.000 0.978 15 F HN 0.271 nan 8.300 nan 0.000 0.472 16 E N -0.105 119.976 120.200 -0.198 0.000 2.153 16 E HA -0.279 3.617 4.350 -0.756 0.000 0.194 16 E C 2.243 178.719 176.600 -0.206 0.000 0.988 16 E CA 1.313 57.525 56.400 -0.314 0.000 0.811 16 E CB -0.362 29.257 29.700 -0.135 0.000 0.746 16 E HN 0.676 nan 8.360 nan 0.000 0.466 17 E N 0.058 120.196 120.200 -0.102 0.000 2.110 17 E HA -0.210 3.686 4.350 -0.756 0.000 0.193 17 E C 2.146 178.699 176.600 -0.078 0.000 0.988 17 E CA 0.835 57.193 56.400 -0.069 0.000 0.804 17 E CB -0.051 29.632 29.700 -0.027 0.000 0.745 17 E HN 0.257 nan 8.360 nan 0.000 0.458 18 L N 0.913 122.087 121.223 -0.083 0.000 2.017 18 L HA -0.169 3.717 4.340 -0.756 0.000 0.208 18 L C 2.144 178.947 176.870 -0.112 0.000 1.073 18 L CA 1.603 56.403 54.840 -0.067 0.000 0.745 18 L CB -0.435 41.614 42.059 -0.016 0.000 0.894 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 L N -0.580 120.512 121.223 -0.220 0.000 2.083 19 L HA -0.242 3.644 4.340 -0.756 0.000 0.209 19 L C 2.628 179.418 176.870 -0.134 0.000 1.083 19 L CA 1.651 56.366 54.840 -0.208 0.000 0.752 19 L CB -0.659 41.197 42.059 -0.338 0.000 0.899 19 L HN 0.349 nan 8.230 nan 0.000 0.433 20 K N 0.481 120.806 120.400 -0.126 0.000 2.057 20 K HA -0.148 3.719 4.320 -0.756 0.000 0.206 20 K C 1.957 178.521 176.600 -0.060 0.000 1.050 20 K CA 1.680 57.916 56.287 -0.084 0.000 0.935 20 K CB 0.036 32.492 32.500 -0.074 0.000 0.715 20 K HN 0.304 nan 8.250 nan 0.000 0.439 21 V N -0.898 118.983 119.914 -0.054 0.000 3.041 21 V HA -0.032 3.634 4.120 -0.756 0.000 0.260 21 V C 1.674 177.747 176.094 -0.035 0.000 1.105 21 V CA 1.048 63.325 62.300 -0.037 0.000 1.125 21 V CB -0.436 31.370 31.823 -0.029 0.000 0.730 21 V HN 0.188 nan 8.190 nan 0.000 0.479 22 L N 1.296 122.493 121.223 -0.042 0.000 2.599 22 L HA 0.412 4.298 4.340 -0.756 0.000 0.230 22 L C 1.915 178.764 176.870 -0.035 0.000 1.141 22 L CA 0.826 55.645 54.840 -0.035 0.000 0.877 22 L CB -0.447 41.590 42.059 -0.037 0.000 1.009 22 L HN 0.637 nan 8.230 nan 0.000 0.447 23 G N -0.026 108.751 108.800 -0.039 0.000 2.132 23 G HA2 -0.238 3.269 3.960 -0.756 0.000 0.234 23 G HA3 -0.238 3.269 3.960 -0.756 0.000 0.234 23 G C 0.205 175.083 174.900 -0.037 0.000 0.989 23 G CA -0.020 45.059 45.100 -0.034 0.000 0.676 23 G HN 0.081 nan 8.290 nan 0.000 0.522 24 V N 2.846 122.731 119.914 -0.050 0.000 2.521 24 V HA 0.235 3.901 4.120 -0.756 0.000 0.286 24 V C 1.275 177.340 176.094 -0.049 0.000 1.034 24 V CA -0.151 62.118 62.300 -0.051 0.000 1.045 24 V CB 0.639 32.418 31.823 -0.073 0.000 0.974 24 V HN 0.663 nan 8.190 nan 0.000 0.480 25 N N 4.030 122.709 118.700 -0.036 0.000 2.399 25 N HA 0.088 4.374 4.740 -0.756 0.000 0.250 25 N C 0.983 176.472 175.510 -0.035 0.000 1.272 25 N CA -0.552 52.479 53.050 -0.031 0.000 0.928 25 N CB 1.709 40.183 38.487 -0.022 0.000 1.158 25 N HN 0.345 nan 8.380 nan 0.000 0.463 26 V N 1.659 121.556 119.914 -0.029 0.000 2.515 26 V HA -0.217 3.449 4.120 -0.756 0.000 0.250 26 V C 2.486 178.566 176.094 -0.023 0.000 1.058 26 V CA 1.476 63.758 62.300 -0.030 0.000 1.064 26 V CB -0.668 31.141 31.823 -0.023 0.000 0.675 26 V HN 0.800 nan 8.190 nan 0.000 0.461 27 M N -0.693 118.898 119.600 -0.016 0.000 2.065 27 M HA -0.200 3.826 4.480 -0.756 0.000 0.259 27 M C 2.050 178.345 176.300 -0.009 0.000 1.069 27 M CA 2.317 57.611 55.300 -0.009 0.000 1.110 27 M CB -0.241 32.355 32.600 -0.006 0.000 1.328 27 M HN 0.353 nan 8.290 nan 0.000 0.405 28 L N -0.476 120.738 121.223 -0.014 0.000 2.131 28 L HA -0.216 3.670 4.340 -0.756 0.000 0.210 28 L C 2.566 179.423 176.870 -0.021 0.000 1.092 28 L CA 1.168 56.001 54.840 -0.012 0.000 0.759 28 L CB -0.764 41.286 42.059 -0.016 0.000 0.903 28 L HN 0.366 nan 8.230 nan 0.000 0.435 29 R N 0.058 120.531 120.500 -0.044 0.000 2.075 29 R HA -0.106 3.780 4.340 -0.756 0.000 0.232 29 R C 2.257 178.540 176.300 -0.028 0.000 1.126 29 R CA 0.856 56.911 56.100 -0.074 0.000 0.963 29 R CB -0.235 30.001 30.300 -0.105 0.000 0.858 29 R HN 0.249 nan 8.270 nan 0.000 0.435 30 K N 0.870 121.265 120.400 -0.010 0.000 2.148 30 K HA -0.055 3.811 4.320 -0.756 0.000 0.204 30 K C 2.071 178.690 176.600 0.031 0.000 1.050 30 K CA 0.993 57.288 56.287 0.013 0.000 0.942 30 K CB -0.235 32.270 32.500 0.007 0.000 0.724 30 K HN 0.235 nan 8.250 nan 0.000 0.446 31 I N 1.127 121.712 120.570 0.026 0.000 2.226 31 I HA -0.255 3.461 4.170 -0.756 0.000 0.245 31 I C 2.363 178.517 176.117 0.063 0.000 1.100 31 I CA 1.126 62.448 61.300 0.036 0.000 1.374 31 I CB -0.282 37.733 38.000 0.026 0.000 1.057 31 I HN 0.048 nan 8.210 nan 0.000 0.413 32 A N 0.051 122.917 122.820 0.077 0.000 1.930 32 A HA -0.132 3.734 4.320 -0.756 0.000 0.217 32 A C 2.414 180.150 177.584 0.254 0.000 1.175 32 A CA 1.482 53.613 52.037 0.157 0.000 0.627 32 A CB -0.854 18.229 19.000 0.139 0.000 0.815 32 A HN 0.235 nan 8.150 nan 0.000 0.443 33 V N -0.159 119.883 119.914 0.213 0.000 2.295 33 V HA -0.252 3.414 4.120 -0.756 0.000 0.246 33 V C 3.063 179.229 176.094 0.121 0.000 1.049 33 V CA 1.950 64.385 62.300 0.224 0.000 1.024 33 V CB -1.148 30.762 31.823 0.144 0.000 0.648 33 V HN 0.614 nan 8.190 nan 0.000 0.447 34 A N -0.048 122.822 122.820 0.082 0.000 1.902 34 A HA -0.093 3.773 4.320 -0.756 0.000 0.217 34 A C 2.295 179.906 177.584 0.044 0.000 1.181 34 A CA 1.951 54.019 52.037 0.052 0.000 0.623 34 A CB -0.702 18.322 19.000 0.039 0.000 0.818 34 A HN 0.597 nan 8.150 nan 0.000 0.443 35 A N -0.944 121.909 122.820 0.056 0.000 2.209 35 A HA 0.428 4.294 4.320 -0.756 0.000 0.212 35 A C 1.877 179.474 177.584 0.021 0.000 1.158 35 A CA 1.241 53.302 52.037 0.041 0.000 0.742 35 A CB -0.501 18.529 19.000 0.050 0.000 0.790 35 A HN 1.010 nan 8.150 nan 0.000 0.472 36 A N -0.385 122.445 122.820 0.016 0.000 2.379 36 A HA 0.449 4.315 4.320 -0.756 0.000 0.236 36 A C 0.806 178.350 177.584 -0.067 0.000 1.272 36 A CA -0.062 51.931 52.037 -0.074 0.000 0.886 36 A CB -0.249 18.622 19.000 -0.215 0.000 0.962 36 A HN 0.239 nan 8.150 nan 0.000 0.504 37 S N 1.381 117.069 115.700 -0.020 0.000 2.549 37 S HA 0.255 4.271 4.470 -0.756 0.000 0.286 37 S C 0.221 174.813 174.600 -0.014 0.000 1.314 37 S CA -0.097 58.095 58.200 -0.013 0.000 1.062 37 S CB 0.147 63.349 63.200 0.003 0.000 0.865 37 S HN 0.516 nan 8.310 nan 0.000 0.498 38 K N 0.409 120.801 120.400 -0.013 0.000 3.419 38 K HA -0.136 3.730 4.320 -0.756 0.000 0.272 38 K C -2.607 174.003 176.600 0.015 0.000 0.973 38 K CA 0.153 56.442 56.287 0.003 0.000 0.749 38 K CB -1.621 30.885 32.500 0.010 0.000 1.403 38 K HN 0.463 nan 8.250 nan 0.000 0.456 39 P HA 0.201 nan 4.420 nan 0.000 0.271 39 P C -0.792 176.590 177.300 0.135 0.000 1.216 39 P CA -0.075 63.052 63.100 0.045 0.000 0.776 39 P CB 1.480 33.194 31.700 0.023 0.000 0.881 40 A N 2.891 125.778 122.820 0.111 0.000 2.414 40 A HA 0.646 4.512 4.320 -0.756 0.000 0.306 40 A C -1.113 176.504 177.584 0.055 0.000 1.054 40 A CA -0.666 51.448 52.037 0.128 0.000 0.724 40 A CB 1.616 20.665 19.000 0.082 0.000 1.267 40 A HN 0.305 nan 8.150 nan 0.000 0.418 41 V N 1.761 121.689 119.914 0.023 0.000 2.483 41 V HA 0.447 4.114 4.120 -0.756 0.000 0.297 41 V C -0.223 175.923 176.094 0.086 0.000 1.027 41 V CA -0.448 61.813 62.300 -0.064 0.000 0.855 41 V CB 1.562 33.176 31.823 -0.348 0.000 0.995 41 V HN 0.969 nan 8.190 nan 0.000 0.424 42 E N 4.860 125.090 120.200 0.050 0.000 2.151 42 E HA 0.648 4.545 4.350 -0.756 0.000 0.275 42 E C -1.401 175.269 176.600 0.116 0.000 0.936 42 E CA -0.533 55.937 56.400 0.117 0.000 0.777 42 E CB 1.420 31.182 29.700 0.103 0.000 1.108 42 E HN 0.645 nan 8.360 nan 0.000 0.401 43 I N 4.339 125.056 120.570 0.245 0.000 2.474 43 I HA 0.338 4.054 4.170 -0.756 0.000 0.294 43 I C -0.518 175.749 176.117 0.250 0.000 1.005 43 I CA -1.044 60.402 61.300 0.243 0.000 1.113 43 I CB 1.660 39.877 38.000 0.362 0.000 1.289 43 I HN 0.245 nan 8.210 nan 0.000 0.436 44 K N 6.471 127.010 120.400 0.230 0.000 2.425 44 K HA 0.346 4.213 4.320 -0.756 0.000 0.259 44 K C -0.927 175.654 176.600 -0.031 0.000 0.978 44 K CA -0.461 55.904 56.287 0.129 0.000 0.883 44 K CB 2.026 34.609 32.500 0.138 0.000 1.110 44 K HN 0.587 nan 8.250 nan 0.000 0.436 45 Q N 2.481 122.205 119.800 -0.127 0.000 2.307 45 Q HA 0.223 4.110 4.340 -0.756 0.000 0.262 45 Q C -1.053 174.769 176.000 -0.296 0.000 0.961 45 Q CA -0.293 55.218 55.803 -0.486 0.000 0.882 45 Q CB 1.104 29.552 28.738 -0.483 0.000 1.264 45 Q HN 0.442 nan 8.270 nan 0.000 0.446 46 E N 3.627 123.623 120.200 -0.339 0.000 2.437 46 E HA 0.319 4.215 4.350 -0.756 0.000 0.238 46 E C 0.146 176.652 176.600 -0.157 0.000 0.969 46 E CA -0.068 56.224 56.400 -0.179 0.000 0.759 46 E CB 1.278 30.901 29.700 -0.129 0.000 1.283 46 E HN 1.042 nan 8.360 nan 0.000 0.416 47 G N 3.803 112.544 108.800 -0.099 0.000 2.574 47 G HA2 -0.369 3.137 3.960 -0.756 0.000 0.301 47 G HA3 -0.369 3.137 3.960 -0.756 0.000 0.301 47 G C 0.507 175.443 174.900 0.059 0.000 1.166 47 G CA 0.494 45.593 45.100 -0.002 0.000 0.971 47 G HN 0.541 nan 8.290 nan 0.000 0.542 48 D N 1.454 121.932 120.400 0.129 0.000 2.349 48 D HA 0.291 4.477 4.640 -0.756 0.000 0.214 48 D C 0.865 177.260 176.300 0.158 0.000 1.063 48 D CA 0.945 55.123 54.000 0.298 0.000 0.847 48 D CB 0.236 41.222 40.800 0.311 0.000 0.933 48 D HN 0.348 nan 8.370 nan 0.000 0.513 49 T N 0.565 115.068 114.554 -0.084 0.000 2.799 49 T HA 0.429 4.325 4.350 -0.756 0.000 0.286 49 T C -0.326 174.119 174.700 -0.426 0.000 0.973 49 T CA -0.276 61.727 62.100 -0.162 0.000 1.035 49 T CB 0.818 69.613 68.868 -0.121 0.000 0.932 49 T HN -0.204 nan 8.240 nan 0.000 0.469 50 F N 2.122 121.723 119.950 -0.582 0.000 2.551 50 F HA 0.507 4.599 4.527 -0.725 0.000 0.316 50 F C -0.540 174.977 175.800 -0.472 0.000 1.089 50 F CA -1.255 56.364 58.000 -0.637 0.000 0.915 50 F CB 1.661 39.937 39.000 -1.206 0.000 1.186 50 F HN 0.531 nan 8.300 nan 0.000 0.456 51 Y N 4.440 124.640 120.300 -0.168 0.000 2.341 51 Y HA 0.773 4.883 4.550 -0.733 0.000 0.338 51 Y C -1.373 174.516 175.900 -0.017 0.000 0.965 51 Y CA -1.270 56.771 58.100 -0.099 0.000 1.108 51 Y CB 1.023 39.439 38.460 -0.073 0.000 1.180 51 Y HN 0.453 nan 8.280 nan 0.000 0.458 52 I N 7.250 127.483 120.570 -0.561 0.000 2.468 52 I HA 0.343 4.059 4.170 -0.756 0.000 0.285 52 I C -1.124 174.632 176.117 -0.603 0.000 1.039 52 I CA -0.926 60.114 61.300 -0.433 0.000 1.074 52 I CB 1.937 39.815 38.000 -0.203 0.000 1.228 52 I HN 0.540 nan 8.210 nan 0.000 0.436 53 K N 5.020 125.100 120.400 -0.534 0.000 2.274 53 K HA 0.575 4.441 4.320 -0.756 0.000 0.262 53 K C -0.990 175.507 176.600 -0.172 0.000 0.961 53 K CA -0.246 55.833 56.287 -0.345 0.000 0.833 53 K CB 1.580 33.955 32.500 -0.209 0.000 1.102 53 K HN 0.520 nan 8.250 nan 0.000 0.436 54 T N 2.321 116.794 114.554 -0.135 0.000 2.770 54 T HA 0.313 4.210 4.350 -0.756 0.000 0.283 54 T C -0.939 173.732 174.700 -0.049 0.000 0.988 54 T CA -0.562 61.482 62.100 -0.094 0.000 0.957 54 T CB 1.396 70.195 68.868 -0.116 0.000 0.930 54 T HN 0.450 nan 8.240 nan 0.000 0.443 55 S N 2.353 118.041 115.700 -0.021 0.000 2.502 55 S HA 0.769 4.785 4.470 -0.756 0.000 0.304 55 S C 0.402 175.003 174.600 0.002 0.000 1.097 55 S CA -0.907 57.292 58.200 -0.003 0.000 1.045 55 S CB 1.653 64.860 63.200 0.012 0.000 1.019 55 S HN 0.900 nan 8.310 nan 0.000 0.481 56 T N -1.734 112.819 114.554 -0.002 0.000 2.762 56 T HA 0.434 4.330 4.350 -0.756 0.000 0.272 56 T C 1.488 176.191 174.700 0.006 0.000 0.982 56 T CA -0.085 62.014 62.100 -0.002 0.000 1.013 56 T CB 0.407 69.266 68.868 -0.015 0.000 1.309 56 T HN 0.496 nan 8.240 nan 0.000 0.572 57 T N -1.176 113.382 114.554 0.006 0.000 3.007 57 T HA -0.072 3.824 4.350 -0.756 0.000 0.270 57 T C 1.817 176.523 174.700 0.011 0.000 1.107 57 T CA 1.428 63.533 62.100 0.009 0.000 1.118 57 T CB -0.813 68.061 68.868 0.010 0.000 0.889 57 T HN 0.897 nan 8.240 nan 0.000 0.506 58 V N -2.639 117.281 119.914 0.010 0.000 3.307 58 V HA 0.535 4.201 4.120 -0.756 0.000 0.244 58 V C 0.828 176.929 176.094 0.013 0.000 1.196 58 V CA -0.409 61.899 62.300 0.013 0.000 1.132 58 V CB -0.399 31.433 31.823 0.016 0.000 0.875 58 V HN 0.375 nan 8.190 nan 0.000 0.468 59 R N -0.686 119.820 120.500 0.010 0.000 2.799 59 R HA 0.674 4.560 4.340 -0.756 0.000 0.270 59 R C -1.436 174.868 176.300 0.006 0.000 1.010 59 R CA -0.177 55.929 56.100 0.010 0.000 0.916 59 R CB 2.480 32.787 30.300 0.011 0.000 1.228 59 R HN 0.310 nan 8.270 nan 0.000 0.469 60 T N 1.451 116.010 114.554 0.008 0.000 2.881 60 T HA 0.425 4.322 4.350 -0.756 0.000 0.290 60 T C -1.105 173.596 174.700 0.002 0.000 1.000 60 T CA -0.622 61.481 62.100 0.004 0.000 0.978 60 T CB 1.671 70.550 68.868 0.018 0.000 0.997 60 T HN 0.692 nan 8.240 nan 0.000 0.443 61 T N 0.638 115.181 114.554 -0.018 0.000 2.907 61 T HA 0.793 4.689 4.350 -0.756 0.000 0.292 61 T C -1.046 173.624 174.700 -0.051 0.000 1.043 61 T CA -0.953 61.136 62.100 -0.018 0.000 1.003 61 T CB 2.234 71.088 68.868 -0.023 0.000 1.084 61 T HN 0.499 nan 8.240 nan 0.000 0.483 62 E N 1.198 121.379 120.200 -0.031 0.000 2.275 62 E HA 0.585 4.481 4.350 -0.756 0.000 0.270 62 E C -0.710 175.877 176.600 -0.022 0.000 0.882 62 E CA -0.920 55.431 56.400 -0.083 0.000 0.758 62 E CB 2.398 32.120 29.700 0.037 0.000 1.195 62 E HN 0.821 nan 8.360 nan 0.000 0.419 63 I N -0.378 120.151 120.570 -0.068 0.000 2.646 63 I HA 0.603 4.319 4.170 -0.756 0.000 0.299 63 I C -0.811 175.324 176.117 0.030 0.000 1.036 63 I CA -0.896 60.440 61.300 0.061 0.000 1.074 63 I CB 2.010 40.115 38.000 0.175 0.000 1.258 63 I HN 0.248 nan 8.210 nan 0.000 0.430 64 N N 4.877 123.609 118.700 0.053 0.000 2.296 64 N HA 0.647 4.934 4.740 -0.756 0.000 0.294 64 N C -1.505 173.925 175.510 -0.134 0.000 1.033 64 N CA -0.231 52.811 53.050 -0.013 0.000 0.839 64 N CB 2.615 41.140 38.487 0.065 0.000 1.395 64 N HN 0.696 nan 8.380 nan 0.000 0.479 65 F N -0.694 119.062 119.950 -0.322 0.000 2.686 65 F HA 0.562 4.631 4.527 -0.764 0.000 0.311 65 F C -1.021 174.687 175.800 -0.154 0.000 1.128 65 F CA -1.149 56.562 58.000 -0.482 0.000 0.946 65 F CB 1.599 39.821 39.000 -1.297 0.000 1.336 65 F HN 0.071 nan 8.300 nan 0.000 0.457 66 K N 1.962 122.449 120.400 0.145 0.000 2.270 66 K HA 0.662 4.528 4.320 -0.756 0.000 0.255 66 K C -1.285 175.483 176.600 0.280 0.000 0.936 66 K CA -0.885 55.499 56.287 0.162 0.000 0.809 66 K CB 2.163 34.723 32.500 0.099 0.000 1.131 66 K HN 0.743 nan 8.250 nan 0.000 0.427 67 V N 3.313 123.379 119.914 0.253 0.000 2.617 67 V HA 0.088 3.754 4.120 -0.756 0.000 0.304 67 V C 1.351 177.497 176.094 0.087 0.000 1.040 67 V CA 1.816 64.176 62.300 0.099 0.000 1.149 67 V CB 0.572 32.370 31.823 -0.041 0.000 0.914 67 V HN 1.169 nan 8.190 nan 0.000 0.487 68 G N 3.865 112.686 108.800 0.034 0.000 2.176 68 G HA2 -0.200 3.306 3.960 -0.756 0.000 0.253 68 G HA3 -0.200 3.306 3.960 -0.756 0.000 0.253 68 G C -0.029 174.909 174.900 0.065 0.000 0.979 68 G CA 0.199 45.324 45.100 0.042 0.000 0.641 68 G HN 0.705 nan 8.290 nan 0.000 0.530 69 E N 0.501 120.766 120.200 0.108 0.000 2.199 69 E HA 0.376 4.272 4.350 -0.756 0.000 0.265 69 E C -0.131 176.584 176.600 0.193 0.000 0.882 69 E CA -0.733 55.743 56.400 0.126 0.000 0.759 69 E CB 1.818 31.596 29.700 0.129 0.000 1.148 69 E HN 0.406 nan 8.360 nan 0.000 0.412 70 E N 3.585 123.860 120.200 0.125 0.000 2.442 70 E HA 0.103 3.999 4.350 -0.756 0.000 0.262 70 E C -1.040 175.700 176.600 0.233 0.000 1.004 70 E CA 0.087 56.546 56.400 0.098 0.000 0.928 70 E CB 0.385 30.091 29.700 0.010 0.000 0.937 70 E HN 0.330 nan 8.360 nan 0.000 0.446 71 F N 0.675 120.626 119.950 0.002 0.000 2.664 71 F HA 0.498 4.552 4.527 -0.789 0.000 0.317 71 F C -0.876 174.936 175.800 0.020 0.000 1.108 71 F CA -1.353 56.670 58.000 0.037 0.000 0.957 71 F CB 0.987 40.044 39.000 0.094 0.000 1.365 71 F HN 0.341 nan 8.300 nan 0.000 0.475 72 E N 0.821 121.086 120.200 0.108 0.000 2.179 72 E HA 0.476 4.372 4.350 -0.756 0.000 0.275 72 E C -1.068 175.570 176.600 0.064 0.000 0.945 72 E CA -0.350 56.039 56.400 -0.018 0.000 0.792 72 E CB 1.710 31.430 29.700 0.033 0.000 1.125 72 E HN 0.877 nan 8.360 nan 0.000 0.397 73 E N 2.963 123.139 120.200 -0.039 0.000 2.296 73 E HA 0.352 4.248 4.350 -0.756 0.000 0.224 73 E C -0.857 175.750 176.600 0.011 0.000 0.949 73 E CA -0.921 55.511 56.400 0.054 0.000 0.879 73 E CB 1.122 30.903 29.700 0.136 0.000 1.922 73 E HN 0.345 nan 8.360 nan 0.000 0.437 74 Q N 0.611 120.427 119.800 0.027 0.000 2.377 74 Q HA 0.361 4.247 4.340 -0.756 0.000 0.271 74 Q C -0.780 175.233 176.000 0.022 0.000 1.077 74 Q CA -0.870 54.942 55.803 0.015 0.000 0.820 74 Q CB 2.338 31.089 28.738 0.021 0.000 1.347 74 Q HN 0.705 nan 8.270 nan 0.000 0.444 75 T N -2.333 112.230 114.554 0.016 0.000 2.748 75 T HA 0.020 3.916 4.350 -0.756 0.000 0.304 75 T C 1.142 175.867 174.700 0.041 0.000 1.041 75 T CA -0.463 61.655 62.100 0.032 0.000 1.033 75 T CB 0.619 69.497 68.868 0.016 0.000 0.995 75 T HN 0.407 nan 8.240 nan 0.000 0.536 76 V N 1.179 121.127 119.914 0.058 0.000 2.594 76 V HA -0.105 3.561 4.120 -0.756 0.000 0.253 76 V C 1.933 178.069 176.094 0.070 0.000 1.069 76 V CA 2.453 64.802 62.300 0.082 0.000 1.082 76 V CB -1.001 30.891 31.823 0.114 0.000 0.680 76 V HN 1.038 nan 8.190 nan 0.000 0.469 77 D N -1.119 119.301 120.400 0.033 0.000 2.325 77 D HA 0.199 4.386 4.640 -0.756 0.000 0.225 77 D C 1.347 177.656 176.300 0.015 0.000 1.096 77 D CA 0.816 54.824 54.000 0.013 0.000 0.844 77 D CB 0.228 41.022 40.800 -0.011 0.000 0.925 77 D HN 0.659 nan 8.370 nan 0.000 0.513 78 G N 0.846 109.659 108.800 0.022 0.000 2.141 78 G HA2 -0.264 3.242 3.960 -0.756 0.000 0.231 78 G HA3 -0.264 3.242 3.960 -0.756 0.000 0.231 78 G C 0.049 174.955 174.900 0.011 0.000 0.984 78 G CA -0.440 44.671 45.100 0.019 0.000 0.660 78 G HN 0.394 nan 8.290 nan 0.000 0.525 79 R N 0.692 121.196 120.500 0.006 0.000 2.349 79 R HA 0.454 4.340 4.340 -0.756 0.000 0.299 79 R C -2.594 173.703 176.300 -0.006 0.000 1.027 79 R CA -1.845 54.254 56.100 -0.002 0.000 0.958 79 R CB 1.033 31.328 30.300 -0.007 0.000 1.047 79 R HN 0.065 nan 8.270 nan 0.000 0.468 80 P HA 0.006 nan 4.420 nan 0.000 0.267 80 P C -0.601 176.681 177.300 -0.031 0.000 1.205 80 P CA -0.345 62.748 63.100 -0.013 0.000 0.765 80 P CB 0.482 32.177 31.700 -0.008 0.000 0.828 81 C N 1.972 121.242 119.300 -0.051 0.000 3.090 81 C HA 0.660 4.666 4.460 -0.756 0.000 0.305 81 C C -0.899 174.010 174.990 -0.135 0.000 1.292 81 C CA -1.149 57.818 59.018 -0.084 0.000 1.482 81 C CB 1.785 29.472 27.740 -0.088 0.000 1.897 81 C HN 0.272 nan 8.230 nan 0.000 0.469 82 K N 1.905 122.213 120.400 -0.155 0.000 2.201 82 K HA 0.683 4.549 4.320 -0.756 0.000 0.278 82 K C -0.212 176.188 176.600 -0.334 0.000 1.027 82 K CA 0.141 56.293 56.287 -0.224 0.000 0.909 82 K CB 1.694 34.104 32.500 -0.149 0.000 1.062 82 K HN 0.869 nan 8.250 nan 0.000 0.465 83 S N 1.676 117.020 115.700 -0.593 0.000 2.566 83 S HA 0.651 4.667 4.470 -0.756 0.000 0.298 83 S C -1.225 173.021 174.600 -0.590 0.000 1.083 83 S CA -0.776 56.998 58.200 -0.709 0.000 0.978 83 S CB 1.514 64.071 63.200 -1.072 0.000 1.073 83 S HN 0.404 nan 8.310 nan 0.000 0.491 84 L N 2.759 123.748 121.223 -0.390 0.000 2.476 84 L HA 0.630 4.516 4.340 -0.756 0.000 0.269 84 L C -1.461 175.229 176.870 -0.300 0.000 0.965 84 L CA -0.401 54.312 54.840 -0.213 0.000 0.845 84 L CB 1.496 43.458 42.059 -0.162 0.000 1.259 84 L HN 0.471 nan 8.230 nan 0.000 0.403 85 V N 4.978 124.729 119.914 -0.271 0.000 2.481 85 V HA 0.605 4.272 4.120 -0.756 0.000 0.286 85 V C -0.071 175.810 176.094 -0.355 0.000 1.042 85 V CA -0.635 61.380 62.300 -0.474 0.000 0.928 85 V CB 1.623 33.052 31.823 -0.656 0.000 0.986 85 V HN 0.728 nan 8.190 nan 0.000 0.462 86 K N 2.669 122.838 120.400 -0.385 0.000 2.435 86 K HA 0.431 4.297 4.320 -0.756 0.000 0.251 86 K C -1.513 174.922 176.600 -0.275 0.000 0.954 86 K CA -0.686 55.444 56.287 -0.261 0.000 0.820 86 K CB 2.421 34.843 32.500 -0.130 0.000 1.292 86 K HN 0.558 nan 8.250 nan 0.000 0.436 87 W N 2.015 123.307 121.300 -0.014 0.000 2.304 87 W HA 0.085 4.301 4.660 -0.739 0.000 0.313 87 W C 1.366 177.886 176.519 0.002 0.000 1.323 87 W CA 0.139 57.491 57.345 0.012 0.000 1.223 87 W CB 0.672 30.165 29.460 0.054 0.000 1.237 87 W HN 0.765 nan 8.180 nan 0.000 0.535 88 E N 1.743 122.108 120.200 0.276 0.000 2.415 88 E HA 0.012 3.908 4.350 -0.756 0.000 0.197 88 E C 0.459 177.159 176.600 0.166 0.000 1.007 88 E CA 0.719 57.215 56.400 0.159 0.000 0.890 88 E CB 0.457 30.211 29.700 0.090 0.000 0.891 88 E HN 0.398 nan 8.360 nan 0.000 0.496 89 S N -1.512 114.325 115.700 0.229 0.000 2.703 89 S HA 0.067 4.084 4.470 -0.756 0.000 0.273 89 S C 0.663 175.328 174.600 0.109 0.000 1.178 89 S CA -0.444 57.840 58.200 0.139 0.000 0.838 89 S CB 0.899 64.164 63.200 0.108 0.000 1.178 89 S HN 0.113 nan 8.310 nan 0.000 0.494 90 E N 0.734 120.937 120.200 0.005 0.000 2.118 90 E HA -0.168 3.728 4.350 -0.756 0.000 0.195 90 E C 0.325 176.886 176.600 -0.064 0.000 0.992 90 E CA 1.559 57.889 56.400 -0.115 0.000 0.804 90 E CB -0.222 29.430 29.700 -0.080 0.000 0.741 90 E HN 0.571 nan 8.360 nan 0.000 0.458 91 N N 0.270 119.038 118.700 0.114 0.000 2.235 91 N HA 0.089 4.375 4.740 -0.756 0.000 0.231 91 N C -0.819 174.973 175.510 0.471 0.000 1.177 91 N CA 0.053 53.238 53.050 0.225 0.000 0.874 91 N CB 1.210 39.742 38.487 0.075 0.000 1.097 91 N HN 0.018 nan 8.380 nan 0.000 0.518 92 K N 1.627 122.352 120.400 0.542 0.000 2.535 92 K HA 0.347 4.214 4.320 -0.756 0.000 0.250 92 K C -0.936 175.924 176.600 0.432 0.000 0.948 92 K CA -0.530 56.036 56.287 0.465 0.000 0.796 92 K CB 1.611 34.265 32.500 0.256 0.000 1.216 92 K HN -0.028 nan 8.250 nan 0.000 0.432 93 M N 2.658 122.354 119.600 0.160 0.000 2.578 93 M HA 0.654 4.680 4.480 -0.756 0.000 0.321 93 M C -0.879 175.284 176.300 -0.228 0.000 1.182 93 M CA -0.941 54.231 55.300 -0.213 0.000 0.965 93 M CB 1.878 34.063 32.600 -0.691 0.000 1.694 93 M HN 0.283 nan 8.290 nan 0.000 0.461 94 V N 0.116 119.814 119.914 -0.360 0.000 2.709 94 V HA 0.747 4.413 4.120 -0.756 0.000 0.308 94 V C -1.377 174.316 176.094 -0.667 0.000 1.062 94 V CA -0.676 61.374 62.300 -0.416 0.000 0.901 94 V CB 1.185 32.872 31.823 -0.226 0.000 1.003 94 V HN 1.157 nan 8.190 nan 0.000 0.425 95 C N 4.969 123.691 119.300 -0.964 0.000 2.340 95 C HA 0.750 4.756 4.460 -0.756 0.000 0.323 95 C C -0.325 174.233 174.990 -0.720 0.000 1.260 95 C CA -0.072 58.274 59.018 -1.120 0.000 1.464 95 C CB 0.714 27.090 27.740 -2.272 0.000 2.156 95 C HN 1.029 nan 8.230 nan 0.000 0.476 96 E N 4.049 123.961 120.200 -0.481 0.000 2.191 96 E HA 0.387 4.283 4.350 -0.756 0.000 0.278 96 E C -0.749 175.670 176.600 -0.302 0.000 0.972 96 E CA -0.175 56.032 56.400 -0.322 0.000 0.804 96 E CB 1.724 31.288 29.700 -0.226 0.000 1.110 96 E HN 0.727 nan 8.360 nan 0.000 0.394 97 Q N 1.331 120.997 119.800 -0.223 0.000 2.342 97 Q HA 0.475 4.361 4.340 -0.756 0.000 0.267 97 Q C -0.492 175.426 176.000 -0.137 0.000 1.038 97 Q CA -0.643 55.048 55.803 -0.188 0.000 0.832 97 Q CB 2.883 31.546 28.738 -0.126 0.000 1.323 97 Q HN 0.218 nan 8.270 nan 0.000 0.448 98 K N 2.816 123.136 120.400 -0.133 0.000 2.443 98 K HA 0.391 4.257 4.320 -0.756 0.000 0.252 98 K C -1.132 175.418 176.600 -0.083 0.000 0.933 98 K CA -0.577 55.652 56.287 -0.097 0.000 0.792 98 K CB 1.200 33.644 32.500 -0.094 0.000 1.185 98 K HN 0.575 nan 8.250 nan 0.000 0.425 99 L N 5.308 126.495 121.223 -0.061 0.000 2.485 99 L HA 0.012 3.899 4.340 -0.756 0.000 0.275 99 L C 1.694 178.536 176.870 -0.046 0.000 1.207 99 L CA -0.161 54.649 54.840 -0.049 0.000 0.855 99 L CB 0.331 42.369 42.059 -0.036 0.000 1.114 99 L HN 0.740 nan 8.230 nan 0.000 0.485 100 L N 1.499 122.698 121.223 -0.041 0.000 2.017 100 L HA -0.079 3.807 4.340 -0.756 0.000 0.208 100 L C 1.032 177.887 176.870 -0.026 0.000 1.073 100 L CA 1.506 56.326 54.840 -0.033 0.000 0.745 100 L CB -0.266 41.778 42.059 -0.026 0.000 0.894 100 L HN 0.583 nan 8.230 nan 0.000 0.432 101 K N -0.580 119.807 120.400 -0.022 0.000 2.482 101 K HA 0.490 4.356 4.320 -0.756 0.000 0.251 101 K C -0.426 176.163 176.600 -0.019 0.000 0.936 101 K CA 0.178 56.454 56.287 -0.018 0.000 0.791 101 K CB 1.878 34.370 32.500 -0.013 0.000 1.213 101 K HN 0.130 nan 8.250 nan 0.000 0.428 102 G N 2.355 111.144 108.800 -0.018 0.000 2.685 102 G HA2 -0.169 3.337 3.960 -0.756 0.000 0.387 102 G HA3 -0.169 3.337 3.960 -0.756 0.000 0.387 102 G C -1.235 173.653 174.900 -0.021 0.000 1.324 102 G CA -0.642 44.447 45.100 -0.018 0.000 0.878 102 G HN 0.603 nan 8.290 nan 0.000 0.527 103 E N -0.990 119.198 120.200 -0.020 0.000 2.339 103 E HA 0.760 4.656 4.350 -0.756 0.000 0.262 103 E C 0.378 176.965 176.600 -0.021 0.000 0.934 103 E CA -0.435 55.951 56.400 -0.022 0.000 0.802 103 E CB 2.114 31.802 29.700 -0.020 0.000 1.275 103 E HN 1.521 nan 8.360 nan 0.000 0.427 104 G N 0.601 109.387 108.800 -0.023 0.000 2.441 104 G HA2 0.390 3.896 3.960 -0.756 0.000 0.294 104 G HA3 0.390 3.896 3.960 -0.756 0.000 0.294 104 G C -2.818 172.068 174.900 -0.023 0.000 1.393 104 G CA -0.909 44.178 45.100 -0.022 0.000 0.796 104 G HN 0.348 nan 8.290 nan 0.000 0.494 105 P HA 0.305 nan 4.420 nan 0.000 0.269 105 P C -0.435 176.850 177.300 -0.025 0.000 1.215 105 P CA -0.131 62.956 63.100 -0.021 0.000 0.780 105 P CB 0.473 32.162 31.700 -0.018 0.000 0.898 106 K N 1.054 121.438 120.400 -0.027 0.000 2.379 106 K HA 0.327 4.194 4.320 -0.756 0.000 0.284 106 K C 0.204 176.787 176.600 -0.030 0.000 1.044 106 K CA -0.065 56.201 56.287 -0.035 0.000 0.974 106 K CB 0.223 32.700 32.500 -0.038 0.000 0.962 106 K HN 0.554 nan 8.250 nan 0.000 0.474 107 T N -0.927 113.606 114.554 -0.035 0.000 2.887 107 T HA 0.631 4.527 4.350 -0.756 0.000 0.288 107 T C -0.299 174.378 174.700 -0.039 0.000 1.021 107 T CA -0.896 61.194 62.100 -0.017 0.000 1.000 107 T CB 1.663 70.534 68.868 0.004 0.000 1.034 107 T HN 0.559 nan 8.240 nan 0.000 0.467 108 S N 1.031 116.723 115.700 -0.014 0.000 2.656 108 S HA 0.867 4.883 4.470 -0.756 0.000 0.273 108 S C -1.645 172.989 174.600 0.057 0.000 1.168 108 S CA -1.169 56.984 58.200 -0.078 0.000 0.817 108 S CB 1.550 64.671 63.200 -0.132 0.000 1.146 108 S HN 1.285 nan 8.310 nan 0.000 0.475 109 W N 0.069 121.315 121.300 -0.089 0.000 3.075 109 W HA 0.718 5.351 4.660 -0.045 0.000 0.334 109 W C -1.551 174.910 176.519 -0.097 0.000 1.243 109 W CA -0.538 56.760 57.345 -0.078 0.000 1.170 109 W CB 0.759 30.171 29.460 -0.079 0.000 1.452 109 W HN 1.115 nan 8.180 nan 0.000 0.572 110 T N -0.224 114.547 114.554 0.361 0.000 2.896 110 T HA 0.756 4.652 4.350 -0.756 0.000 0.297 110 T C -1.168 173.736 174.700 0.339 0.000 1.108 110 T CA -1.030 61.206 62.100 0.226 0.000 1.004 110 T CB 2.958 71.880 68.868 0.091 0.000 1.159 110 T HN 0.603 nan 8.240 nan 0.000 0.499 111 R N 0.727 121.383 120.500 0.260 0.000 2.538 111 R HA 0.592 4.478 4.340 -0.756 0.000 0.292 111 R C -1.171 175.313 176.300 0.307 0.000 1.008 111 R CA -0.721 55.507 56.100 0.213 0.000 0.896 111 R CB 2.359 32.727 30.300 0.113 0.000 1.187 111 R HN 0.870 nan 8.270 nan 0.000 0.440 112 E N 3.143 123.519 120.200 0.294 0.000 2.317 112 E HA 0.316 4.212 4.350 -0.756 0.000 0.270 112 E C -1.513 175.151 176.600 0.107 0.000 0.885 112 E CA -0.927 55.644 56.400 0.286 0.000 0.760 112 E CB 1.713 31.512 29.700 0.166 0.000 1.227 112 E HN 0.167 nan 8.360 nan 0.000 0.434 113 L N 3.889 125.076 121.223 -0.061 0.000 2.280 113 L HA 0.329 4.215 4.340 -0.756 0.000 0.287 113 L C 0.224 177.049 176.870 -0.075 0.000 1.023 113 L CA -0.077 54.614 54.840 -0.249 0.000 0.819 113 L CB 1.106 42.804 42.059 -0.601 0.000 1.212 113 L HN 0.756 nan 8.230 nan 0.000 0.420 114 T N 0.488 115.028 114.554 -0.022 0.000 2.770 114 T HA 0.210 4.106 4.350 -0.756 0.000 0.281 114 T C 1.096 175.805 174.700 0.014 0.000 0.981 114 T CA -0.491 61.617 62.100 0.013 0.000 0.955 114 T CB 0.518 69.405 68.868 0.032 0.000 1.060 114 T HN 0.528 nan 8.240 nan 0.000 0.531 115 N N 0.651 119.363 118.700 0.020 0.000 2.396 115 N HA -0.048 4.238 4.740 -0.756 0.000 0.180 115 N C 0.796 176.322 175.510 0.026 0.000 1.028 115 N CA 0.711 53.772 53.050 0.018 0.000 0.893 115 N CB -0.284 38.212 38.487 0.015 0.000 0.967 115 N HN 0.611 nan 8.380 nan 0.000 0.440 116 D N -0.078 120.343 120.400 0.036 0.000 2.349 116 D HA 0.110 4.296 4.640 -0.756 0.000 0.224 116 D C 1.089 177.429 176.300 0.066 0.000 1.029 116 D CA 0.263 54.290 54.000 0.044 0.000 0.879 116 D CB -0.168 40.659 40.800 0.045 0.000 0.906 116 D HN 0.291 nan 8.370 nan 0.000 0.528 117 G N 1.255 110.102 108.800 0.078 0.000 2.147 117 G HA2 -0.292 3.215 3.960 -0.756 0.000 0.244 117 G HA3 -0.292 3.215 3.960 -0.756 0.000 0.244 117 G C 0.021 175.068 174.900 0.246 0.000 1.005 117 G CA -0.094 45.087 45.100 0.136 0.000 0.713 117 G HN 0.365 nan 8.290 nan 0.000 0.515 118 E N -1.002 119.303 120.200 0.175 0.000 2.248 118 E HA 0.630 4.526 4.350 -0.756 0.000 0.272 118 E C -0.240 176.398 176.600 0.063 0.000 1.008 118 E CA -0.980 55.545 56.400 0.208 0.000 0.856 118 E CB 1.832 31.613 29.700 0.135 0.000 1.120 118 E HN 0.235 nan 8.360 nan 0.000 0.397 119 L N 3.017 124.219 121.223 -0.035 0.000 2.287 119 L HA 0.438 4.324 4.340 -0.756 0.000 0.287 119 L C -1.332 175.543 176.870 0.008 0.000 1.022 119 L CA -0.089 54.575 54.840 -0.293 0.000 0.814 119 L CB 0.735 42.198 42.059 -0.994 0.000 1.217 119 L HN 0.439 nan 8.230 nan 0.000 0.420 120 I N 4.829 125.417 120.570 0.030 0.000 2.378 120 I HA 0.422 4.138 4.170 -0.756 0.000 0.291 120 I C -0.274 175.906 176.117 0.105 0.000 0.992 120 I CA -0.426 60.925 61.300 0.084 0.000 1.154 120 I CB 1.646 39.687 38.000 0.067 0.000 1.315 120 I HN 0.627 nan 8.210 nan 0.000 0.448 121 E N 5.786 126.067 120.200 0.135 0.000 2.171 121 E HA 0.524 4.420 4.350 -0.756 0.000 0.271 121 E C -1.088 175.575 176.600 0.105 0.000 0.916 121 E CA -0.476 55.995 56.400 0.119 0.000 0.774 121 E CB 1.779 31.561 29.700 0.137 0.000 1.128 121 E HN 0.685 nan 8.360 nan 0.000 0.403 122 T N 1.660 116.289 114.554 0.124 0.000 2.907 122 T HA 0.684 4.580 4.350 -0.756 0.000 0.292 122 T C -0.257 174.534 174.700 0.151 0.000 1.043 122 T CA -0.901 61.267 62.100 0.113 0.000 1.003 122 T CB 1.302 70.225 68.868 0.092 0.000 1.084 122 T HN 0.457 nan 8.240 nan 0.000 0.483 123 M N 1.862 121.539 119.600 0.128 0.000 2.326 123 M HA 0.458 4.484 4.480 -0.756 0.000 0.292 123 M C -1.097 175.264 176.300 0.101 0.000 1.081 123 M CA -0.578 54.811 55.300 0.148 0.000 0.919 123 M CB 2.957 35.642 32.600 0.141 0.000 1.634 123 M HN 0.750 nan 8.290 nan 0.000 0.451 124 T N 1.897 116.501 114.554 0.083 0.000 2.876 124 T HA 0.856 4.752 4.350 -0.756 0.000 0.289 124 T C -1.154 173.565 174.700 0.031 0.000 1.014 124 T CA -0.702 61.425 62.100 0.046 0.000 0.986 124 T CB 1.899 70.783 68.868 0.027 0.000 1.021 124 T HN 0.724 nan 8.240 nan 0.000 0.458 125 A N 2.838 125.668 122.820 0.017 0.000 2.437 125 A HA 0.709 4.575 4.320 -0.756 0.000 0.293 125 A C -0.165 177.417 177.584 -0.003 0.000 1.038 125 A CA -0.607 51.432 52.037 0.004 0.000 0.708 125 A CB 0.708 19.710 19.000 0.002 0.000 1.251 125 A HN 0.770 nan 8.150 nan 0.000 0.409 126 D N 0.789 121.184 120.400 -0.009 0.000 3.845 126 D HA -0.177 4.009 4.640 -0.756 0.000 0.144 126 D C -0.135 176.161 176.300 -0.007 0.000 0.889 126 D CA 2.180 56.174 54.000 -0.010 0.000 1.096 126 D CB -0.371 40.422 40.800 -0.011 0.000 0.515 126 D HN 0.658 nan 8.370 nan 0.000 0.525 127 D N 0.240 120.637 120.400 -0.005 0.000 2.593 127 D HA 0.285 4.471 4.640 -0.756 0.000 0.241 127 D C -0.498 175.803 176.300 0.001 0.000 1.257 127 D CA 0.036 54.035 54.000 -0.002 0.000 0.828 127 D CB 0.656 41.454 40.800 -0.003 0.000 1.049 127 D HN -0.041 nan 8.370 nan 0.000 0.490 128 V N 1.142 121.057 119.914 0.003 0.000 2.435 128 V HA 0.356 4.022 4.120 -0.756 0.000 0.290 128 V C 0.214 176.318 176.094 0.018 0.000 1.030 128 V CA -0.699 61.605 62.300 0.007 0.000 0.881 128 V CB 2.362 34.185 31.823 -0.000 0.000 0.983 128 V HN -0.156 nan 8.190 nan 0.000 0.445 129 V N 4.163 124.092 119.914 0.025 0.000 2.444 129 V HA 0.382 4.048 4.120 -0.756 0.000 0.294 129 V C 0.047 176.170 176.094 0.049 0.000 1.022 129 V CA -0.661 61.662 62.300 0.038 0.000 0.850 129 V CB 1.578 33.421 31.823 0.034 0.000 0.992 129 V HN 1.097 nan 8.190 nan 0.000 0.426 130 C N 2.691 122.032 119.300 0.070 0.000 2.341 130 C HA 0.896 4.902 4.460 -0.756 0.000 0.338 130 C C 0.279 175.313 174.990 0.074 0.000 1.257 130 C CA -0.179 58.890 59.018 0.086 0.000 1.883 130 C CB 0.448 28.276 27.740 0.146 0.000 2.334 130 C HN 0.834 nan 8.230 nan 0.000 0.524 131 T N 3.937 118.522 114.554 0.053 0.000 2.848 131 T HA 0.526 4.422 4.350 -0.756 0.000 0.285 131 T C -0.698 173.999 174.700 -0.005 0.000 0.995 131 T CA -0.515 61.605 62.100 0.034 0.000 0.970 131 T CB 1.131 70.015 68.868 0.027 0.000 0.976 131 T HN 0.788 nan 8.240 nan 0.000 0.441 132 K N 1.919 122.306 120.400 -0.021 0.000 2.316 132 K HA 0.761 4.627 4.320 -0.756 0.000 0.251 132 K C -1.233 175.273 176.600 -0.157 0.000 0.934 132 K CA -0.926 55.272 56.287 -0.149 0.000 0.802 132 K CB 2.559 34.941 32.500 -0.195 0.000 1.171 132 K HN 0.273 nan 8.250 nan 0.000 0.426 133 V N 3.209 122.959 119.914 -0.273 0.000 2.540 133 V HA 0.446 4.112 4.120 -0.756 0.000 0.302 133 V C -1.266 174.678 176.094 -0.251 0.000 1.035 133 V CA -0.894 61.327 62.300 -0.133 0.000 0.873 133 V CB 0.835 32.631 31.823 -0.044 0.000 0.992 133 V HN 0.611 nan 8.190 nan 0.000 0.428 134 Y N 2.688 123.030 120.300 0.069 0.000 2.570 134 Y HA 0.795 4.875 4.550 -0.783 0.000 0.345 134 Y C 0.114 176.203 175.900 0.314 0.000 1.014 134 Y CA -1.175 57.035 58.100 0.184 0.000 1.063 134 Y CB 2.097 40.709 38.460 0.254 0.000 1.272 134 Y HN 0.537 nan 8.280 nan 0.000 0.477 135 V N -1.126 119.083 119.914 0.491 0.000 2.919 135 V HA 0.643 4.309 4.120 -0.756 0.000 0.316 135 V C -0.274 175.966 176.094 0.243 0.000 1.077 135 V CA -1.614 60.924 62.300 0.397 0.000 0.977 135 V CB 1.798 33.731 31.823 0.183 0.000 1.039 135 V HN 0.763 nan 8.190 nan 0.000 0.441 136 R N 1.700 122.113 120.500 -0.144 0.000 2.449 136 R HA 0.203 4.089 4.340 -0.756 0.000 0.296 136 R C 0.405 176.550 176.300 -0.258 0.000 1.047 136 R CA 0.101 55.850 56.100 -0.585 0.000 1.018 136 R CB 0.576 30.482 30.300 -0.657 0.000 0.962 136 R HN 0.958 nan 8.270 nan 0.000 0.428 137 E N 0.000 120.054 120.200 -0.243 0.000 2.725 137 E HA 0.000 3.896 4.350 -0.756 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 137 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440