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 3cfi_1_L DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLX XPGGSLRLSc AASGFAFSGY AMSWVRQAPG KGLEWVSGIN DATA SEQUENCE RDGSTSYTAP VKGRFTISRD NAKNILYLQM NSLRPEDTAV YYcAKWLGGR DATA SEQUENCE DWYDRGQGTQ V 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.044 176.000 0.073 0.000 1.003 3 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 3 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 4 L N 2.810 124.049 121.223 0.027 0.000 2.427 4 L HA 0.508 4.847 4.340 -0.002 0.000 0.264 4 L C -1.048 175.815 176.870 -0.012 0.000 0.989 4 L CA -0.473 54.367 54.840 -0.000 0.000 0.865 4 L CB 1.850 43.893 42.059 -0.027 0.000 1.209 4 L HN 0.052 nan 8.230 nan 0.000 0.430 5 Q N 2.343 122.131 119.800 -0.020 0.000 2.325 5 Q HA 0.389 4.728 4.340 -0.002 0.000 0.262 5 Q C -0.618 175.379 176.000 -0.005 0.000 0.968 5 Q CA -0.333 55.467 55.803 -0.005 0.000 0.877 5 Q CB 1.485 30.219 28.738 -0.007 0.000 1.253 5 Q HN 0.430 nan 8.270 nan 0.000 0.448 6 E N 0.911 121.130 120.200 0.031 0.000 2.385 6 E HA 0.691 5.040 4.350 -0.002 0.000 0.254 6 E C -0.870 175.771 176.600 0.068 0.000 1.228 6 E CA -0.226 56.227 56.400 0.088 0.000 0.956 6 E CB 1.076 30.877 29.700 0.169 0.000 1.116 6 E HN 0.662 nan 8.360 nan 0.000 0.507 7 S N -1.435 114.318 115.700 0.088 0.000 2.558 7 S HA 0.760 5.229 4.470 -0.002 0.000 0.277 7 S C 0.050 174.662 174.600 0.020 0.000 1.143 7 S CA -0.416 57.808 58.200 0.039 0.000 0.865 7 S CB 1.523 64.736 63.200 0.022 0.000 1.102 7 S HN 0.912 nan 8.310 nan 0.000 0.454 8 G N 0.804 109.595 108.800 -0.015 0.000 2.013 8 G HA2 0.545 4.504 3.960 -0.002 0.000 0.076 8 G HA3 0.545 4.504 3.960 -0.002 0.000 0.076 8 G C 0.745 175.604 174.900 -0.070 0.000 1.053 8 G CA 0.701 45.767 45.100 -0.056 0.000 1.230 8 G HN 2.791 nan 8.290 nan 0.000 0.431 9 G N -0.976 107.757 108.800 -0.111 0.000 2.828 9 G HA2 0.469 4.428 3.960 -0.002 0.000 0.463 9 G HA3 0.469 4.428 3.960 -0.002 0.000 0.463 9 G C 1.283 176.127 174.900 -0.093 0.000 1.394 9 G CA 1.095 46.135 45.100 -0.100 0.000 0.862 9 G HN 3.176 nan 8.290 nan 0.000 0.540 10 G N -2.105 106.652 108.800 -0.071 0.000 2.526 10 G HA2 0.485 4.444 3.960 -0.002 0.000 0.250 10 G HA3 0.485 4.444 3.960 -0.002 0.000 0.250 10 G C -0.597 174.262 174.900 -0.067 0.000 1.289 10 G CA 0.341 45.405 45.100 -0.061 0.000 0.947 10 G HN 2.292 nan 8.290 nan 0.000 0.517 15 G N 0.695 109.478 108.800 -0.029 0.000 2.195 15 G HA2 0.007 3.966 3.960 -0.002 0.000 0.246 15 G HA3 0.007 3.966 3.960 -0.002 0.000 0.246 15 G C 0.539 175.407 174.900 -0.053 0.000 0.984 15 G CA 0.301 45.380 45.100 -0.035 0.000 0.633 15 G HN 0.940 nan 8.290 nan 0.000 0.525 16 G N -0.283 108.480 108.800 -0.062 0.000 2.616 16 G HA2 0.571 4.530 3.960 -0.002 0.000 0.268 16 G HA3 0.571 4.530 3.960 -0.002 0.000 0.268 16 G C 0.153 174.985 174.900 -0.113 0.000 1.213 16 G CA 0.932 45.984 45.100 -0.079 0.000 0.926 16 G HN 1.103 nan 8.290 nan 0.000 0.523 17 S N -1.491 114.132 115.700 -0.128 0.000 2.621 17 S HA 0.760 5.229 4.470 -0.002 0.000 0.302 17 S C -1.111 173.375 174.600 -0.191 0.000 1.093 17 S CA -0.583 57.512 58.200 -0.174 0.000 1.017 17 S CB 1.327 64.432 63.200 -0.158 0.000 1.077 17 S HN 0.761 nan 8.310 nan 0.000 0.517 18 L N 2.565 123.635 121.223 -0.256 0.000 2.545 18 L HA 0.583 4.922 4.340 -0.002 0.000 0.258 18 L C -1.144 175.545 176.870 -0.302 0.000 0.942 18 L CA -0.279 54.408 54.840 -0.255 0.000 0.855 18 L CB 2.053 43.948 42.059 -0.273 0.000 1.374 18 L HN 0.753 nan 8.230 nan 0.000 0.411 19 R N 4.968 125.330 120.500 -0.229 0.000 2.320 19 R HA 0.583 4.922 4.340 -0.002 0.000 0.319 19 R C -1.507 174.695 176.300 -0.162 0.000 0.969 19 R CA -0.608 55.373 56.100 -0.199 0.000 0.857 19 R CB 0.615 30.841 30.300 -0.122 0.000 1.160 19 R HN 0.755 nan 8.270 nan 0.000 0.491 20 L N 2.276 123.338 121.223 -0.269 0.000 2.417 20 L HA 0.347 4.686 4.340 -0.002 0.000 0.268 20 L C 0.351 177.234 176.870 0.022 0.000 1.158 20 L CA -0.202 54.504 54.840 -0.223 0.000 0.819 20 L CB 1.513 43.226 42.059 -0.576 0.000 1.112 20 L HN 0.549 nan 8.230 nan 0.000 0.458 21 S N 0.401 116.187 115.700 0.144 0.000 2.599 21 S HA 0.538 5.007 4.470 -0.002 0.000 0.294 21 S C -1.272 173.446 174.600 0.197 0.000 1.094 21 S CA -0.513 57.775 58.200 0.147 0.000 0.931 21 S CB 2.151 65.383 63.200 0.053 0.000 1.093 21 S HN 0.702 nan 8.310 nan 0.000 0.488 22 c N 2.871 121.480 118.600 0.017 0.000 2.522 22 c HA 0.756 5.325 4.570 -0.002 0.000 0.344 22 c C 0.040 174.018 174.090 -0.186 0.000 1.104 22 c CA -0.566 55.723 56.329 -0.067 0.000 1.317 22 c CB -0.809 41.586 42.510 -0.192 0.000 1.896 22 c HN 0.951 nan 8.230 nan 0.000 0.443 23 A N 4.756 127.488 122.820 -0.145 0.000 2.395 23 A HA 0.636 4.955 4.320 -0.002 0.000 0.286 23 A C 0.527 177.998 177.584 -0.188 0.000 1.193 23 A CA 0.356 52.284 52.037 -0.182 0.000 0.852 23 A CB 0.069 19.000 19.000 -0.114 0.000 1.118 23 A HN 1.634 nan 8.150 nan 0.000 0.524 24 A N 2.715 125.343 122.820 -0.320 0.000 2.310 24 A HA 0.774 5.093 4.320 -0.002 0.000 0.299 24 A C 0.299 177.724 177.584 -0.264 0.000 1.147 24 A CA 0.014 51.880 52.037 -0.285 0.000 0.818 24 A CB 0.808 19.462 19.000 -0.575 0.000 1.096 24 A HN 1.576 nan 8.150 nan 0.000 0.495 25 S N 0.258 115.882 115.700 -0.126 0.000 2.552 25 S HA 0.571 5.040 4.470 -0.002 0.000 0.272 25 S C 0.327 174.952 174.600 0.041 0.000 1.150 25 S CA 0.695 58.837 58.200 -0.096 0.000 0.849 25 S CB 0.921 64.087 63.200 -0.057 0.000 1.113 25 S HN 2.665 nan 8.310 nan 0.000 0.458 26 G N 1.443 110.254 108.800 0.019 0.000 2.159 26 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.256 26 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.256 26 G C -0.135 174.894 174.900 0.214 0.000 0.977 26 G CA 0.917 46.080 45.100 0.106 0.000 0.652 26 G HN 1.866 nan 8.290 nan 0.000 0.531 27 F N -3.193 116.736 119.950 -0.035 0.000 2.741 27 F HA 0.784 5.310 4.527 -0.002 0.000 0.313 27 F C -0.090 175.716 175.800 0.009 0.000 1.153 27 F CA -1.429 56.543 58.000 -0.045 0.000 0.931 27 F CB 0.822 39.712 39.000 -0.184 0.000 1.335 27 F HN 0.692 nan 8.300 nan 0.000 0.460 28 A N 2.258 125.143 122.820 0.109 0.000 3.030 28 A HA 0.225 4.544 4.320 -0.002 0.000 0.273 28 A C 0.879 178.498 177.584 0.059 0.000 1.841 28 A CA -0.172 51.921 52.037 0.093 0.000 1.479 28 A CB -1.809 17.338 19.000 0.245 0.000 1.048 28 A HN 0.905 nan 8.150 nan 0.000 0.612 29 F N 2.743 122.369 119.950 -0.541 0.000 2.087 29 F HA -0.340 4.186 4.527 -0.002 0.000 0.299 29 F C 2.468 178.278 175.800 0.016 0.000 1.100 29 F CA 2.680 60.392 58.000 -0.481 0.000 1.226 29 F CB -0.262 38.411 39.000 -0.545 0.000 0.983 29 F HN 0.521 nan 8.300 nan 0.000 0.479 30 S N -0.526 115.170 115.700 -0.006 0.000 2.399 30 S HA -0.083 4.386 4.470 -0.002 0.000 0.231 30 S C 2.178 176.763 174.600 -0.025 0.000 1.022 30 S CA 0.904 59.073 58.200 -0.051 0.000 0.983 30 S CB -1.439 61.805 63.200 0.074 0.000 0.803 30 S HN 0.500 nan 8.310 nan 0.000 0.480 31 G N -0.781 108.076 108.800 0.094 0.000 2.985 31 G HA2 0.258 4.217 3.960 -0.002 0.000 0.209 31 G HA3 0.258 4.217 3.960 -0.002 0.000 0.209 31 G C -0.081 174.871 174.900 0.086 0.000 1.165 31 G CA -0.331 44.826 45.100 0.095 0.000 0.776 31 G HN 0.506 nan 8.290 nan 0.000 0.541 32 Y N 0.137 120.441 120.300 0.006 0.000 2.387 32 Y HA 0.553 5.102 4.550 -0.002 0.000 0.330 32 Y C 0.552 176.465 175.900 0.022 0.000 1.133 32 Y CA -1.015 57.130 58.100 0.075 0.000 1.152 32 Y CB 1.804 40.406 38.460 0.236 0.000 1.215 32 Y HN 0.083 nan 8.280 nan 0.000 0.466 33 A N 4.884 127.838 122.820 0.223 0.000 2.366 33 A HA 0.606 4.925 4.320 -0.002 0.000 0.272 33 A C -0.490 177.347 177.584 0.421 0.000 1.135 33 A CA -0.438 51.791 52.037 0.320 0.000 0.804 33 A CB 0.117 19.294 19.000 0.295 0.000 1.064 33 A HN 0.628 nan 8.150 nan 0.000 0.499 34 M N 1.544 121.353 119.600 0.349 0.000 2.716 34 M HA 0.605 5.084 4.480 -0.002 0.000 0.307 34 M C 0.119 176.472 176.300 0.087 0.000 1.223 34 M CA -0.374 55.050 55.300 0.206 0.000 0.871 34 M CB 1.752 34.404 32.600 0.087 0.000 1.739 34 M HN 0.936 nan 8.290 nan 0.000 0.475 35 S N -0.529 115.130 115.700 -0.069 0.000 2.607 35 S HA 0.772 5.241 4.470 -0.002 0.000 0.273 35 S C -2.092 172.286 174.600 -0.371 0.000 1.148 35 S CA -0.893 57.164 58.200 -0.238 0.000 0.833 35 S CB 1.627 64.772 63.200 -0.092 0.000 1.130 35 S HN 0.681 nan 8.310 nan 0.000 0.470 36 W N 0.625 121.736 121.300 -0.314 0.000 2.632 36 W HA 0.713 5.372 4.660 -0.001 0.000 0.328 36 W C -1.013 175.248 176.519 -0.430 0.000 1.044 36 W CA -0.506 56.689 57.345 -0.250 0.000 1.225 36 W CB 2.122 31.501 29.460 -0.134 0.000 1.396 36 W HN 0.634 nan 8.180 nan 0.000 0.499 37 V N 3.653 123.508 119.914 -0.099 0.000 2.876 37 V HA 0.650 4.769 4.120 -0.002 0.000 0.312 37 V C -0.338 175.653 176.094 -0.172 0.000 1.085 37 V CA -1.373 60.716 62.300 -0.351 0.000 0.945 37 V CB 1.863 33.213 31.823 -0.789 0.000 1.017 37 V HN 0.597 nan 8.190 nan 0.000 0.428 38 R N 2.517 122.838 120.500 -0.298 0.000 2.837 38 R HA 0.783 5.122 4.340 -0.002 0.000 0.271 38 R C -1.136 175.074 176.300 -0.150 0.000 0.993 38 R CA -0.907 54.955 56.100 -0.397 0.000 0.931 38 R CB 2.369 32.094 30.300 -0.959 0.000 1.206 38 R HN 0.677 nan 8.270 nan 0.000 0.474 39 Q N 2.153 121.920 119.800 -0.056 0.000 2.394 39 Q HA 0.453 4.792 4.340 -0.002 0.000 0.261 39 Q C -1.319 174.670 176.000 -0.018 0.000 1.023 39 Q CA -0.527 55.301 55.803 0.040 0.000 0.720 39 Q CB 1.873 30.741 28.738 0.218 0.000 1.241 39 Q HN 0.813 nan 8.270 nan 0.000 0.483 40 A N 4.653 127.449 122.820 -0.040 0.000 2.386 40 A HA 0.544 4.863 4.320 -0.002 0.000 0.248 40 A C -2.333 175.260 177.584 0.014 0.000 1.082 40 A CA -1.204 50.823 52.037 -0.017 0.000 0.789 40 A CB -0.040 18.948 19.000 -0.020 0.000 1.025 40 A HN 0.601 nan 8.150 nan 0.000 0.490 41 P HA 0.287 nan 4.420 nan 0.000 0.267 41 P C 0.875 178.190 177.300 0.025 0.000 1.205 41 P CA 1.724 64.841 63.100 0.027 0.000 0.765 41 P CB 0.645 32.360 31.700 0.025 0.000 0.828 42 G N 1.526 110.343 108.800 0.029 0.000 2.159 42 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.256 42 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.256 42 G C -0.019 174.899 174.900 0.029 0.000 0.977 42 G CA -0.086 45.030 45.100 0.027 0.000 0.652 42 G HN 0.560 nan 8.290 nan 0.000 0.531 43 K N -0.449 119.970 120.400 0.033 0.000 2.482 43 K HA 0.623 4.942 4.320 -0.002 0.000 0.257 43 K C 0.743 177.373 176.600 0.050 0.000 0.969 43 K CA -0.494 55.816 56.287 0.037 0.000 0.842 43 K CB 1.937 34.455 32.500 0.030 0.000 1.359 43 K HN 0.267 nan 8.250 nan 0.000 0.441 44 G N 0.632 109.469 108.800 0.061 0.000 2.588 44 G HA2 0.331 4.290 3.960 -0.002 0.000 0.278 44 G HA3 0.331 4.290 3.960 -0.002 0.000 0.278 44 G C -0.443 174.515 174.900 0.096 0.000 1.307 44 G CA -0.635 44.514 45.100 0.082 0.000 1.016 44 G HN 0.286 nan 8.290 nan 0.000 0.503 45 L N 0.668 121.972 121.223 0.134 0.000 2.416 45 L HA 0.273 4.612 4.340 -0.002 0.000 0.272 45 L C 0.715 177.688 176.870 0.173 0.000 1.161 45 L CA 0.399 55.317 54.840 0.129 0.000 0.845 45 L CB 0.829 43.005 42.059 0.195 0.000 1.119 45 L HN 0.737 nan 8.230 nan 0.000 0.464 46 E N 2.148 122.360 120.200 0.018 0.000 2.292 46 E HA 0.216 4.565 4.350 -0.002 0.000 0.272 46 E C -1.512 175.053 176.600 -0.059 0.000 0.881 46 E CA -0.997 55.448 56.400 0.076 0.000 0.754 46 E CB 1.011 30.751 29.700 0.066 0.000 1.201 46 E HN 0.458 nan 8.360 nan 0.000 0.425 47 W N 4.221 125.475 121.300 -0.076 0.000 2.253 47 W HA 0.225 4.884 4.660 -0.002 0.000 0.322 47 W C -0.240 176.237 176.519 -0.070 0.000 1.342 47 W CA 0.034 57.317 57.345 -0.104 0.000 1.218 47 W CB 1.146 30.713 29.460 0.179 0.000 1.205 47 W HN 0.458 nan 8.180 nan 0.000 0.551 48 V N 3.822 123.273 119.914 -0.772 0.000 2.602 48 V HA 0.133 4.252 4.120 -0.002 0.000 0.235 48 V C 0.694 176.099 176.094 -1.147 0.000 1.087 48 V CA 1.320 63.211 62.300 -0.682 0.000 1.117 48 V CB -0.000 31.595 31.823 -0.380 0.000 0.820 48 V HN 0.621 nan 8.190 nan 0.000 0.490 49 S N -1.199 113.674 115.700 -1.378 0.000 2.625 49 S HA 0.806 5.275 4.470 -0.002 0.000 0.271 49 S C -0.619 173.364 174.600 -1.028 0.000 1.161 49 S CA 0.007 57.508 58.200 -1.166 0.000 0.820 49 S CB 1.997 65.006 63.200 -0.317 0.000 1.137 49 S HN 0.777 nan 8.310 nan 0.000 0.470 50 G N -0.013 108.344 108.800 -0.739 0.000 2.733 50 G HA2 0.653 4.612 3.960 -0.002 0.000 0.297 50 G HA3 0.653 4.612 3.960 -0.002 0.000 0.297 50 G C -1.998 172.493 174.900 -0.683 0.000 1.422 50 G CA -0.680 43.814 45.100 -1.009 0.000 0.942 50 G HN 1.044 nan 8.290 nan 0.000 0.510 51 I N 1.050 121.442 120.570 -0.296 0.000 2.466 51 I HA 0.391 4.560 4.170 -0.002 0.000 0.289 51 I C -0.435 175.890 176.117 0.347 0.000 1.026 51 I CA -0.945 60.393 61.300 0.063 0.000 1.078 51 I CB 1.657 39.706 38.000 0.081 0.000 1.249 51 I HN 0.561 nan 8.210 nan 0.000 0.429 52 N N 4.966 123.902 118.700 0.394 0.000 2.381 52 N HA 0.251 4.990 4.740 -0.002 0.000 0.254 52 N C 0.919 176.527 175.510 0.164 0.000 1.264 52 N CA -0.445 52.800 53.050 0.326 0.000 0.942 52 N CB 0.592 39.221 38.487 0.237 0.000 1.190 52 N HN 0.522 nan 8.380 nan 0.000 0.495 53 R N 0.543 121.104 120.500 0.101 0.000 2.105 53 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 53 R C 0.920 177.246 176.300 0.044 0.000 1.135 53 R CA 1.914 58.039 56.100 0.042 0.000 0.967 53 R CB -0.168 30.142 30.300 0.017 0.000 0.861 53 R HN 0.761 nan 8.270 nan 0.000 0.442 54 D N -2.149 118.285 120.400 0.057 0.000 2.277 54 D HA -0.002 4.637 4.640 -0.002 0.000 0.208 54 D C 1.204 177.546 176.300 0.070 0.000 0.962 54 D CA 1.330 55.363 54.000 0.055 0.000 0.865 54 D CB 0.270 41.099 40.800 0.049 0.000 0.939 54 D HN 0.431 nan 8.370 nan 0.000 0.510 55 G N -0.288 108.566 108.800 0.090 0.000 2.296 55 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.188 55 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.188 55 G C 0.233 175.200 174.900 0.113 0.000 1.000 55 G CA 0.248 45.409 45.100 0.100 0.000 0.672 55 G HN 0.554 nan 8.290 nan 0.000 0.483 56 S N 1.358 117.130 115.700 0.119 0.000 2.558 56 S HA 0.521 4.990 4.470 -0.002 0.000 0.288 56 S C 0.825 175.512 174.600 0.144 0.000 1.318 56 S CA 1.454 59.731 58.200 0.130 0.000 1.056 56 S CB 0.535 63.815 63.200 0.132 0.000 0.853 56 S HN 1.532 nan 8.310 nan 0.000 0.505 57 T N 1.564 116.176 114.554 0.097 0.000 2.940 57 T HA 0.792 5.141 4.350 -0.002 0.000 0.288 57 T C -0.646 174.006 174.700 -0.081 0.000 1.045 57 T CA -0.756 61.319 62.100 -0.041 0.000 1.018 57 T CB 1.630 70.431 68.868 -0.113 0.000 1.151 57 T HN 0.486 nan 8.240 nan 0.000 0.529 58 S N 0.274 115.772 115.700 -0.337 0.000 2.533 58 S HA 0.670 5.139 4.470 -0.002 0.000 0.271 58 S C -1.974 172.394 174.600 -0.385 0.000 1.143 58 S CA -0.691 57.440 58.200 -0.115 0.000 0.891 58 S CB 0.971 64.353 63.200 0.303 0.000 1.105 58 S HN 0.706 nan 8.310 nan 0.000 0.468 59 Y N 0.568 121.007 120.300 0.232 0.000 2.524 59 Y HA 0.504 5.053 4.550 -0.001 0.000 0.347 59 Y C 0.762 176.775 175.900 0.187 0.000 1.005 59 Y CA -1.045 57.100 58.100 0.076 0.000 1.025 59 Y CB 1.328 39.800 38.460 0.021 0.000 1.275 59 Y HN 0.662 nan 8.280 nan 0.000 0.460 60 T N -1.482 113.222 114.554 0.250 0.000 2.899 60 T HA 0.430 4.779 4.350 -0.002 0.000 0.295 60 T C 1.277 176.055 174.700 0.130 0.000 1.033 60 T CA -0.085 62.156 62.100 0.235 0.000 1.084 60 T CB 1.455 70.413 68.868 0.149 0.000 0.979 60 T HN 0.876 nan 8.240 nan 0.000 0.532 61 A N 3.252 126.142 122.820 0.117 0.000 1.884 61 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 61 A C 0.075 177.670 177.584 0.018 0.000 1.197 61 A CA 1.684 53.763 52.037 0.070 0.000 0.637 61 A CB -2.248 16.791 19.000 0.064 0.000 0.827 61 A HN 0.783 nan 8.150 nan 0.000 0.450 62 P HA -0.118 nan 4.420 nan 0.000 0.216 62 P C 0.913 178.147 177.300 -0.110 0.000 1.154 62 P CA 1.917 64.984 63.100 -0.056 0.000 0.865 62 P CB -0.224 31.429 31.700 -0.078 0.000 0.789 63 V N -4.026 115.780 119.914 -0.180 0.000 2.908 63 V HA 0.378 4.497 4.120 -0.002 0.000 0.369 63 V C 1.469 177.470 176.094 -0.154 0.000 1.259 63 V CA -0.389 61.743 62.300 -0.280 0.000 1.406 63 V CB -0.102 31.254 31.823 -0.779 0.000 1.475 63 V HN -0.160 nan 8.190 nan 0.000 0.587 64 K N 2.840 123.191 120.400 -0.082 0.000 1.975 64 K HA 0.185 4.504 4.320 -0.002 0.000 0.210 64 K C 1.969 178.451 176.600 -0.197 0.000 1.041 64 K CA 2.167 58.412 56.287 -0.070 0.000 0.942 64 K CB -0.799 31.705 32.500 0.006 0.000 0.729 64 K HN 0.527 nan 8.250 nan 0.000 0.439 65 G N -0.730 108.001 108.800 -0.115 0.000 2.838 65 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.210 65 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.210 65 G C 1.196 176.029 174.900 -0.112 0.000 1.153 65 G CA -0.009 45.021 45.100 -0.117 0.000 0.778 65 G HN 0.197 nan 8.290 nan 0.000 0.539 66 R N -0.616 119.850 120.500 -0.056 0.000 2.064 66 R HA 0.251 4.590 4.340 -0.002 0.000 0.221 66 R C 0.280 176.590 176.300 0.017 0.000 1.136 66 R CA 0.042 56.152 56.100 0.017 0.000 0.980 66 R CB -0.129 30.254 30.300 0.138 0.000 0.876 66 R HN 0.294 nan 8.270 nan 0.000 0.437 67 F N 0.925 120.718 119.950 -0.262 0.000 2.389 67 F HA 0.204 4.730 4.527 -0.002 0.000 0.337 67 F C 0.231 175.818 175.800 -0.356 0.000 1.112 67 F CA -0.046 57.799 58.000 -0.259 0.000 1.192 67 F CB 1.520 40.405 39.000 -0.190 0.000 1.185 67 F HN -0.146 nan 8.300 nan 0.000 0.552 68 T N 4.240 118.763 114.554 -0.051 0.000 2.949 68 T HA 0.341 4.691 4.350 -0.002 0.000 0.300 68 T C -0.765 174.051 174.700 0.193 0.000 0.988 68 T CA -0.469 61.661 62.100 0.051 0.000 0.993 68 T CB 1.226 70.083 68.868 -0.019 0.000 0.984 68 T HN 0.416 nan 8.240 nan 0.000 0.442 69 I N 3.811 124.625 120.570 0.408 0.000 2.396 69 I HA 0.686 4.855 4.170 -0.002 0.000 0.292 69 I C -0.002 176.273 176.117 0.262 0.000 0.999 69 I CA 0.166 61.649 61.300 0.305 0.000 1.310 69 I CB 0.689 38.835 38.000 0.243 0.000 1.404 69 I HN 0.802 nan 8.210 nan 0.000 0.496 70 S N 7.099 122.978 115.700 0.298 0.000 2.625 70 S HA 0.705 5.174 4.470 -0.002 0.000 0.271 70 S C -1.054 173.777 174.600 0.385 0.000 1.161 70 S CA -1.054 57.319 58.200 0.289 0.000 0.820 70 S CB 2.060 65.397 63.200 0.228 0.000 1.137 70 S HN 0.872 nan 8.310 nan 0.000 0.470 71 R N 0.232 120.945 120.500 0.354 0.000 2.651 71 R HA 0.640 4.979 4.340 -0.002 0.000 0.278 71 R C -2.308 174.211 176.300 0.364 0.000 1.010 71 R CA -0.529 55.801 56.100 0.383 0.000 0.896 71 R CB 1.673 32.172 30.300 0.330 0.000 1.211 71 R HN 0.707 nan 8.270 nan 0.000 0.456 72 D N 1.381 121.992 120.400 0.351 0.000 2.461 72 D HA 0.253 4.892 4.640 -0.002 0.000 0.240 72 D C 0.111 176.552 176.300 0.234 0.000 1.094 72 D CA -0.605 53.557 54.000 0.269 0.000 0.868 72 D CB 1.105 42.072 40.800 0.279 0.000 1.062 72 D HN 0.548 nan 8.370 nan 0.000 0.530 73 N N 2.721 121.576 118.700 0.258 0.000 2.459 73 N HA -0.113 4.626 4.740 -0.002 0.000 0.181 73 N C 1.465 177.058 175.510 0.139 0.000 1.046 73 N CA 0.461 53.674 53.050 0.273 0.000 0.904 73 N CB 0.302 38.908 38.487 0.200 0.000 0.964 73 N HN 0.465 nan 8.380 nan 0.000 0.444 74 A N 1.635 124.509 122.820 0.090 0.000 1.855 74 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 74 A C 2.145 179.729 177.584 -0.000 0.000 1.191 74 A CA 1.456 53.519 52.037 0.045 0.000 0.613 74 A CB -0.216 18.811 19.000 0.045 0.000 0.829 74 A HN 0.071 nan 8.150 nan 0.000 0.442 75 K N -0.325 120.060 120.400 -0.024 0.000 2.374 75 K HA 0.062 4.381 4.320 -0.002 0.000 0.196 75 K C -0.351 176.118 176.600 -0.218 0.000 1.023 75 K CA 0.249 56.485 56.287 -0.085 0.000 1.103 75 K CB -0.244 32.227 32.500 -0.049 0.000 0.848 75 K HN 0.377 nan 8.250 nan 0.000 0.528 76 N N 1.123 119.642 118.700 -0.302 0.000 2.681 76 N HA -0.199 4.540 4.740 -0.002 0.000 0.259 76 N C -1.278 173.631 175.510 -1.001 0.000 1.066 76 N CA 0.911 53.468 53.050 -0.823 0.000 0.717 76 N CB -0.990 37.103 38.487 -0.656 0.000 0.885 76 N HN 0.237 nan 8.380 nan 0.000 0.547 77 I N 0.784 120.906 120.570 -0.747 0.000 2.533 77 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 77 I C 0.033 175.881 176.117 -0.449 0.000 1.056 77 I CA -0.749 60.189 61.300 -0.605 0.000 1.057 77 I CB 2.029 39.706 38.000 -0.539 0.000 1.240 77 I HN 0.037 nan 8.210 nan 0.000 0.423 78 L N 7.453 128.495 121.223 -0.301 0.000 2.309 78 L HA 0.500 4.839 4.340 -0.002 0.000 0.282 78 L C -1.198 175.666 176.870 -0.009 0.000 1.036 78 L CA -0.048 54.801 54.840 0.016 0.000 0.806 78 L CB 1.099 43.237 42.059 0.131 0.000 1.220 78 L HN 0.277 nan 8.230 nan 0.000 0.429 79 Y N 4.516 125.038 120.300 0.370 0.000 2.549 79 Y HA 0.687 5.236 4.550 -0.002 0.000 0.339 79 Y C -0.682 175.358 175.900 0.234 0.000 1.053 79 Y CA -0.863 57.402 58.100 0.275 0.000 1.105 79 Y CB 1.801 40.328 38.460 0.113 0.000 1.258 79 Y HN 0.422 nan 8.280 nan 0.000 0.478 80 L N 2.636 123.871 121.223 0.020 0.000 2.518 80 L HA 0.413 4.752 4.340 -0.002 0.000 0.262 80 L C -1.110 175.548 176.870 -0.353 0.000 0.982 80 L CA -0.744 53.880 54.840 -0.359 0.000 0.873 80 L CB 1.312 42.661 42.059 -1.183 0.000 1.198 80 L HN 0.639 nan 8.230 nan 0.000 0.427 81 Q N 4.597 124.255 119.800 -0.238 0.000 2.324 81 Q HA 0.454 4.793 4.340 -0.002 0.000 0.257 81 Q C -1.086 174.614 176.000 -0.499 0.000 1.080 81 Q CA 0.605 56.229 55.803 -0.298 0.000 0.907 81 Q CB 0.563 29.184 28.738 -0.194 0.000 1.274 81 Q HN 0.645 nan 8.270 nan 0.000 0.434 82 M N 3.910 123.107 119.600 -0.673 0.000 2.129 82 M HA 0.426 4.905 4.480 -0.002 0.000 0.348 82 M C -0.640 175.297 176.300 -0.605 0.000 1.116 82 M CA -0.576 54.088 55.300 -1.060 0.000 1.022 82 M CB 1.163 33.024 32.600 -1.231 0.000 1.599 82 M HN 0.433 nan 8.290 nan 0.000 0.449 83 N N 0.457 118.871 118.700 -0.476 0.000 2.362 83 N HA 0.441 5.180 4.740 -0.002 0.000 0.299 83 N C -0.503 174.920 175.510 -0.145 0.000 1.170 83 N CA -0.477 52.425 53.050 -0.245 0.000 0.825 83 N CB 1.869 40.251 38.487 -0.174 0.000 1.299 83 N HN 0.665 nan 8.380 nan 0.000 0.502 84 S N -0.207 115.435 115.700 -0.097 0.000 3.631 84 S HA -0.207 4.262 4.470 -0.002 0.000 0.366 84 S C -0.112 174.479 174.600 -0.015 0.000 0.993 84 S CA -0.001 58.172 58.200 -0.046 0.000 1.167 84 S CB -1.339 61.847 63.200 -0.023 0.000 0.909 84 S HN 0.474 nan 8.310 nan 0.000 0.478 85 L N 2.176 123.373 121.223 -0.043 0.000 2.500 85 L HA 0.289 4.629 4.340 -0.002 0.000 0.272 85 L C 0.849 177.729 176.870 0.016 0.000 1.149 85 L CA 0.912 55.749 54.840 -0.006 0.000 0.897 85 L CB 0.197 42.212 42.059 -0.073 0.000 1.178 85 L HN 0.297 nan 8.230 nan 0.000 0.473 86 R N 5.622 126.153 120.500 0.052 0.000 2.549 86 R HA 0.323 4.662 4.340 -0.002 0.000 0.267 86 R C -1.479 174.843 176.300 0.037 0.000 1.045 86 R CA -1.479 54.642 56.100 0.035 0.000 1.115 86 R CB 0.107 30.428 30.300 0.036 0.000 1.121 86 R HN 0.425 nan 8.270 nan 0.000 0.543 87 P HA -0.233 nan 4.420 nan 0.000 0.218 87 P C 0.586 177.906 177.300 0.034 0.000 1.148 87 P CA 1.337 64.452 63.100 0.024 0.000 0.822 87 P CB 0.094 31.803 31.700 0.015 0.000 0.784 88 E N -0.032 120.187 120.200 0.031 0.000 2.265 88 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 88 E C 0.693 177.318 176.600 0.043 0.000 0.996 88 E CA 1.252 57.668 56.400 0.028 0.000 0.832 88 E CB -0.937 28.772 29.700 0.015 0.000 0.756 88 E HN 0.239 nan 8.360 nan 0.000 0.491 89 D N 0.845 121.293 120.400 0.079 0.000 2.347 89 D HA -0.020 4.619 4.640 -0.002 0.000 0.215 89 D C -0.142 176.285 176.300 0.211 0.000 0.976 89 D CA 0.657 54.753 54.000 0.160 0.000 0.884 89 D CB 0.068 41.013 40.800 0.243 0.000 0.915 89 D HN 0.032 nan 8.370 nan 0.000 0.526 90 T N 1.406 116.035 114.554 0.124 0.000 2.758 90 T HA 0.395 4.744 4.350 -0.002 0.000 0.281 90 T C 0.079 174.843 174.700 0.106 0.000 0.963 90 T CA 0.145 62.313 62.100 0.113 0.000 1.201 90 T CB 0.164 69.067 68.868 0.058 0.000 0.906 90 T HN 0.152 nan 8.240 nan 0.000 0.528 91 A N 3.251 126.169 122.820 0.162 0.000 2.540 91 A HA 0.626 4.945 4.320 -0.002 0.000 0.291 91 A C -0.988 176.631 177.584 0.058 0.000 1.083 91 A CA -0.832 51.227 52.037 0.037 0.000 0.650 91 A CB 1.019 19.922 19.000 -0.161 0.000 1.292 91 A HN 0.507 nan 8.150 nan 0.000 0.435 92 V N 1.540 121.403 119.914 -0.086 0.000 2.368 92 V HA 0.293 4.412 4.120 -0.002 0.000 0.266 92 V C -1.067 174.737 176.094 -0.483 0.000 1.045 92 V CA 0.023 62.187 62.300 -0.226 0.000 0.899 92 V CB -0.311 31.344 31.823 -0.280 0.000 1.006 92 V HN 0.604 nan 8.190 nan 0.000 0.470 93 Y N 5.038 125.119 120.300 -0.365 0.000 2.404 93 Y HA 0.484 5.033 4.550 -0.002 0.000 0.344 93 Y C 0.030 175.810 175.900 -0.199 0.000 0.995 93 Y CA -0.376 57.612 58.100 -0.185 0.000 1.201 93 Y CB 0.504 38.935 38.460 -0.049 0.000 1.151 93 Y HN 0.537 nan 8.280 nan 0.000 0.517 94 Y N 1.529 121.943 120.300 0.191 0.000 2.420 94 Y HA 0.478 5.027 4.550 -0.002 0.000 0.334 94 Y C 0.027 175.907 175.900 -0.034 0.000 1.094 94 Y CA -1.100 57.042 58.100 0.070 0.000 1.126 94 Y CB 1.316 39.733 38.460 -0.071 0.000 1.217 94 Y HN 0.559 nan 8.280 nan 0.000 0.462 95 c N 2.954 121.485 118.600 -0.115 0.000 2.303 95 c HA 0.955 5.524 4.570 -0.002 0.000 0.326 95 c C -0.249 173.657 174.090 -0.307 0.000 1.285 95 c CA -0.186 55.779 56.329 -0.606 0.000 1.675 95 c CB -1.280 40.770 42.510 -0.766 0.000 2.289 95 c HN 0.908 nan 8.230 nan 0.000 0.512 96 A N 5.370 128.007 122.820 -0.305 0.000 2.594 96 A HA 0.738 5.057 4.320 -0.002 0.000 0.291 96 A C -1.167 176.351 177.584 -0.111 0.000 1.105 96 A CA -0.747 51.205 52.037 -0.141 0.000 0.694 96 A CB 0.996 19.993 19.000 -0.005 0.000 1.291 96 A HN 0.863 nan 8.150 nan 0.000 0.410 97 K N 0.036 120.291 120.400 -0.241 0.000 2.237 97 K HA 0.263 4.582 4.320 -0.002 0.000 0.270 97 K C -1.139 175.493 176.600 0.053 0.000 1.015 97 K CA 0.135 56.251 56.287 -0.284 0.000 0.949 97 K CB 0.835 32.757 32.500 -0.964 0.000 0.976 97 K HN 0.596 nan 8.250 nan 0.000 0.472 98 W N 3.857 125.233 121.300 0.126 0.000 2.587 98 W HA 0.284 4.943 4.660 -0.001 0.000 0.324 98 W C -0.360 176.360 176.519 0.335 0.000 1.040 98 W CA -0.908 56.610 57.345 0.290 0.000 1.222 98 W CB 0.615 30.231 29.460 0.260 0.000 1.381 98 W HN 0.516 nan 8.180 nan 0.000 0.483 99 L N 5.212 126.512 121.223 0.128 0.000 2.585 99 L HA 0.252 4.591 4.340 -0.002 0.000 0.226 99 L C 1.658 178.203 176.870 -0.541 0.000 1.113 99 L CA 1.054 55.809 54.840 -0.141 0.000 0.876 99 L CB -0.074 41.951 42.059 -0.057 0.000 1.072 99 L HN 0.936 nan 8.230 nan 0.000 0.468 100 G N -1.042 107.004 108.800 -1.257 0.000 2.436 100 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.204 100 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.204 100 G C 0.757 175.196 174.900 -0.768 0.000 1.026 100 G CA -0.135 44.168 45.100 -1.329 0.000 0.658 100 G HN 0.368 nan 8.290 nan 0.000 0.499 101 G N 0.007 108.573 108.800 -0.390 0.000 3.056 101 G HA2 0.414 4.373 3.960 -0.002 0.000 0.175 101 G HA3 0.414 4.373 3.960 -0.002 0.000 0.175 101 G C 0.836 175.576 174.900 -0.266 0.000 1.894 101 G CA 0.602 45.572 45.100 -0.216 0.000 0.910 101 G HN 0.439 nan 8.290 nan 0.000 0.462 102 R N 0.678 120.953 120.500 -0.376 0.000 2.662 102 R HA 0.240 4.579 4.340 -0.002 0.000 0.396 102 R C -1.073 175.174 176.300 -0.087 0.000 1.096 102 R CA -0.250 55.365 56.100 -0.809 0.000 1.081 102 R CB 0.708 30.714 30.300 -0.490 0.000 1.382 102 R HN 0.304 nan 8.270 nan 0.000 0.580 103 D N 0.820 121.282 120.400 0.103 0.000 2.256 103 D HA 0.253 4.892 4.640 -0.002 0.000 0.246 103 D C -0.236 176.336 176.300 0.453 0.000 1.042 103 D CA -0.298 53.784 54.000 0.137 0.000 0.841 103 D CB 1.250 41.999 40.800 -0.084 0.000 1.223 103 D HN 0.066 nan 8.370 nan 0.000 0.470 104 W N 1.317 122.803 121.300 0.309 0.000 3.021 104 W HA 0.714 5.373 4.660 -0.001 0.000 0.337 104 W C -1.318 175.417 176.519 0.360 0.000 1.171 104 W CA -1.222 56.343 57.345 0.366 0.000 1.060 104 W CB 0.614 30.251 29.460 0.294 0.000 1.472 104 W HN 0.467 nan 8.180 nan 0.000 0.594 105 Y N -2.816 117.666 120.300 0.304 0.000 2.713 105 Y HA 0.381 4.931 4.550 -0.001 0.000 0.335 105 Y C -0.480 175.510 175.900 0.150 0.000 1.222 105 Y CA -1.550 56.628 58.100 0.130 0.000 1.061 105 Y CB 0.704 39.177 38.460 0.022 0.000 1.314 105 Y HN 0.605 nan 8.280 nan 0.000 0.453 106 D N 0.816 121.274 120.400 0.096 0.000 2.737 106 D HA -0.218 4.421 4.640 -0.002 0.000 0.238 106 D C -0.217 176.056 176.300 -0.046 0.000 1.157 106 D CA 1.086 55.063 54.000 -0.038 0.000 0.694 106 D CB -0.359 40.325 40.800 -0.194 0.000 1.021 106 D HN 0.776 nan 8.370 nan 0.000 0.420 107 R N 0.189 120.727 120.500 0.063 0.000 2.543 107 R HA 0.405 4.744 4.340 -0.002 0.000 0.277 107 R C 1.159 177.472 176.300 0.021 0.000 1.074 107 R CA 0.256 56.387 56.100 0.052 0.000 1.076 107 R CB 0.512 30.861 30.300 0.081 0.000 0.993 107 R HN 0.187 nan 8.270 nan 0.000 0.459 108 G N 1.249 110.069 108.800 0.034 0.000 2.588 108 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.278 108 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.278 108 G C 0.195 175.196 174.900 0.169 0.000 1.307 108 G CA -0.418 44.722 45.100 0.067 0.000 1.016 108 G HN 0.648 nan 8.290 nan 0.000 0.503 109 Q N -0.400 119.491 119.800 0.152 0.000 2.137 109 Q HA 0.180 4.519 4.340 -0.002 0.000 0.198 109 Q C 1.360 177.525 176.000 0.275 0.000 0.960 109 Q CA 1.189 57.105 55.803 0.189 0.000 0.847 109 Q CB -0.208 28.594 28.738 0.107 0.000 0.915 109 Q HN 1.167 nan 8.270 nan 0.000 0.448 110 G N 0.702 109.603 108.800 0.169 0.000 2.619 110 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.686 110 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.686 110 G C -0.528 174.347 174.900 -0.040 0.000 1.256 110 G CA -0.345 44.736 45.100 -0.032 0.000 0.826 110 G HN 0.292 nan 8.290 nan 0.000 0.619 111 T N -2.369 112.146 114.554 -0.066 0.000 2.893 111 T HA 0.661 5.010 4.350 -0.002 0.000 0.293 111 T C -0.389 174.289 174.700 -0.037 0.000 1.027 111 T CA -0.560 61.525 62.100 -0.025 0.000 0.988 111 T CB 2.280 71.155 68.868 0.011 0.000 1.043 111 T HN 1.043 nan 8.240 nan 0.000 0.461 112 Q N 2.069 121.853 119.800 -0.027 0.000 2.307 112 Q HA 0.535 4.874 4.340 -0.002 0.000 0.259 112 Q C -0.239 175.756 176.000 -0.009 0.000 0.998 112 Q CA -0.463 55.335 55.803 -0.009 0.000 0.923 112 Q CB 0.524 29.258 28.738 -0.007 0.000 1.196 112 Q HN 0.859 nan 8.270 nan 0.000 0.416 113 V N 0.000 119.931 119.914 0.028 0.000 2.409 113 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 113 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 113 V CB 0.000 31.703 31.823 -0.200 0.000 1.184 113 V HN 0.000 nan 8.190 nan 0.000 0.556