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 2p48_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQXVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRXTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.044 176.000 0.073 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 2 V N 2.392 122.364 119.914 0.096 0.000 2.498 2 V HA 0.204 4.324 4.120 0.000 0.000 0.279 2 V C 0.043 176.187 176.094 0.082 0.000 1.048 2 V CA 0.019 62.388 62.300 0.115 0.000 0.967 2 V CB 1.494 33.418 31.823 0.168 0.000 0.988 2 V HN 0.628 nan 8.190 nan 0.000 0.473 6 E N 3.255 123.528 120.200 0.121 0.000 2.195 6 E HA 0.899 5.249 4.350 0.000 0.000 0.271 6 E C -0.261 176.428 176.600 0.148 0.000 0.923 6 E CA -0.406 56.106 56.400 0.186 0.000 0.790 6 E CB 2.317 32.153 29.700 0.225 0.000 1.155 6 E HN 1.183 nan 8.360 nan 0.000 0.402 7 S N 0.129 115.922 115.700 0.155 0.000 2.607 7 S HA 0.794 5.264 4.470 0.000 0.000 0.273 7 S C 0.551 175.183 174.600 0.053 0.000 1.148 7 S CA -0.270 57.985 58.200 0.092 0.000 0.833 7 S CB 1.771 65.024 63.200 0.088 0.000 1.130 7 S HN 0.838 nan 8.310 nan 0.000 0.470 8 G N -0.390 108.417 108.800 0.011 0.000 2.253 8 G HA2 0.053 4.014 3.960 0.000 0.000 0.209 8 G HA3 0.053 4.014 3.960 0.000 0.000 0.209 8 G C 0.592 175.450 174.900 -0.071 0.000 0.997 8 G CA 0.127 45.206 45.100 -0.036 0.000 0.640 8 G HN 1.457 nan 8.290 nan 0.000 0.496 9 G N -0.591 108.174 108.800 -0.058 0.000 2.563 9 G HA2 0.818 4.779 3.960 0.000 0.000 0.283 9 G HA3 0.818 4.779 3.960 0.000 0.000 0.283 9 G C 0.753 175.630 174.900 -0.038 0.000 1.309 9 G CA 1.043 46.102 45.100 -0.067 0.000 1.022 9 G HN 1.895 nan 8.290 nan 0.000 0.501 10 G N -2.030 106.755 108.800 -0.027 0.000 2.270 10 G HA2 0.303 4.264 3.960 0.000 0.000 0.268 10 G HA3 0.303 4.264 3.960 0.000 0.000 0.268 10 G C -1.520 173.370 174.900 -0.017 0.000 1.312 10 G CA -0.664 44.426 45.100 -0.017 0.000 1.050 10 G HN 0.821 nan 8.290 nan 0.000 0.474 11 L N 0.035 121.248 121.223 -0.015 0.000 2.325 11 L HA 0.877 5.217 4.340 0.000 0.000 0.279 11 L C 0.596 177.453 176.870 -0.022 0.000 1.054 11 L CA -0.665 54.167 54.840 -0.013 0.000 0.804 11 L CB 1.269 43.323 42.059 -0.008 0.000 1.200 11 L HN 0.993 nan 8.230 nan 0.000 0.436 12 V N 2.383 122.284 119.914 -0.022 0.000 3.114 12 V HA 0.486 4.606 4.120 0.000 0.000 0.308 12 V C -0.768 175.314 176.094 -0.020 0.000 1.168 12 V CA -0.618 61.666 62.300 -0.027 0.000 1.015 12 V CB 2.543 34.341 31.823 -0.042 0.000 1.050 12 V HN 0.854 nan 8.190 nan 0.000 0.433 13 Q N 2.044 121.833 119.800 -0.020 0.000 2.256 13 Q HA 0.696 5.036 4.340 0.000 0.000 0.232 13 Q C -0.075 175.915 176.000 -0.016 0.000 0.965 13 Q CA -0.231 55.563 55.803 -0.015 0.000 0.908 13 Q CB 1.392 30.121 28.738 -0.015 0.000 1.209 13 Q HN 0.995 nan 8.270 nan 0.000 0.489 14 A N 0.433 123.245 122.820 -0.012 0.000 2.451 14 A HA 0.462 4.783 4.320 0.000 0.000 0.266 14 A C 0.988 178.563 177.584 -0.015 0.000 1.119 14 A CA 0.648 52.678 52.037 -0.011 0.000 0.786 14 A CB -0.760 18.236 19.000 -0.007 0.000 1.061 14 A HN 0.937 nan 8.150 nan 0.000 0.503 15 G N 1.735 110.523 108.800 -0.019 0.000 2.175 15 G HA2 -0.011 3.949 3.960 0.000 0.000 0.244 15 G HA3 -0.011 3.949 3.960 0.000 0.000 0.244 15 G C 0.832 175.715 174.900 -0.028 0.000 0.982 15 G CA 0.431 45.517 45.100 -0.022 0.000 0.641 15 G HN 1.722 nan 8.290 nan 0.000 0.527 16 G N -0.255 108.526 108.800 -0.031 0.000 2.508 16 G HA2 0.724 4.684 3.960 0.000 0.000 0.278 16 G HA3 0.724 4.684 3.960 0.000 0.000 0.278 16 G C 0.351 175.221 174.900 -0.050 0.000 1.389 16 G CA 0.827 45.905 45.100 -0.037 0.000 1.050 16 G HN 1.734 nan 8.290 nan 0.000 0.522 17 S N -1.597 114.069 115.700 -0.057 0.000 2.570 17 S HA 0.783 5.253 4.470 0.000 0.000 0.286 17 S C -0.974 173.573 174.600 -0.088 0.000 1.099 17 S CA -0.768 57.388 58.200 -0.073 0.000 0.913 17 S CB 1.764 64.925 63.200 -0.065 0.000 1.085 17 S HN 0.508 nan 8.310 nan 0.000 0.480 18 L N 1.406 122.557 121.223 -0.120 0.000 2.393 18 L HA 0.658 4.998 4.340 0.000 0.000 0.260 18 L C -0.340 176.436 176.870 -0.156 0.000 1.002 18 L CA -0.805 53.952 54.840 -0.139 0.000 0.818 18 L CB 2.518 44.468 42.059 -0.181 0.000 1.369 18 L HN 0.790 nan 8.230 nan 0.000 0.412 19 R N 2.097 122.514 120.500 -0.138 0.000 2.437 19 R HA 0.679 5.019 4.340 0.000 0.000 0.310 19 R C -1.578 174.633 176.300 -0.149 0.000 0.955 19 R CA -0.537 55.482 56.100 -0.134 0.000 0.851 19 R CB 1.176 31.425 30.300 -0.085 0.000 1.161 19 R HN 0.529 nan 8.270 nan 0.000 0.446 20 L N 2.599 123.684 121.223 -0.231 0.000 2.322 20 L HA 0.531 4.872 4.340 0.000 0.000 0.279 20 L C -0.341 176.544 176.870 0.025 0.000 1.036 20 L CA -0.766 53.918 54.840 -0.260 0.000 0.807 20 L CB 2.069 43.665 42.059 -0.772 0.000 1.226 20 L HN 0.650 nan 8.230 nan 0.000 0.433 21 S N 1.041 116.883 115.700 0.237 0.000 2.526 21 S HA 0.581 5.051 4.470 0.000 0.000 0.293 21 S C -1.123 173.749 174.600 0.454 0.000 1.092 21 S CA -0.612 57.864 58.200 0.460 0.000 0.980 21 S CB 2.204 65.662 63.200 0.430 0.000 1.048 21 S HN 0.736 nan 8.310 nan 0.000 0.483 22 c N 2.513 121.295 118.600 0.303 0.000 2.608 22 c HA 0.882 5.452 4.570 0.000 0.000 0.325 22 c C -0.494 173.569 174.090 -0.045 0.000 1.147 22 c CA -0.219 56.173 56.329 0.105 0.000 1.359 22 c CB -0.133 42.306 42.510 -0.119 0.000 1.912 22 c HN 1.066 nan 8.230 nan 0.000 0.466 23 A N 3.869 126.687 122.820 -0.004 0.000 2.355 23 A HA 0.914 5.235 4.320 0.000 0.000 0.324 23 A C -0.230 177.354 177.584 -0.000 0.000 1.117 23 A CA -0.045 51.987 52.037 -0.008 0.000 0.785 23 A CB 1.298 20.325 19.000 0.044 0.000 1.254 23 A HN 2.109 nan 8.150 nan 0.000 0.453 24 A N 1.624 124.461 122.820 0.029 0.000 2.252 24 A HA 0.618 4.938 4.320 0.000 0.000 0.309 24 A C 0.474 178.130 177.584 0.120 0.000 1.285 24 A CA 0.159 52.244 52.037 0.080 0.000 0.900 24 A CB -0.079 19.018 19.000 0.162 0.000 1.157 24 A HN 1.816 nan 8.150 nan 0.000 0.536 25 S N 2.168 117.926 115.700 0.096 0.000 2.541 25 S HA 0.648 5.118 4.470 0.000 0.000 0.283 25 S C 0.896 175.557 174.600 0.101 0.000 1.196 25 S CA 0.365 58.616 58.200 0.085 0.000 1.062 25 S CB 1.174 64.411 63.200 0.061 0.000 1.009 25 S HN 2.470 nan 8.310 nan 0.000 0.502 26 G N 1.007 109.855 108.800 0.080 0.000 2.176 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 26 G C -0.328 174.624 174.900 0.087 0.000 0.986 26 G CA 0.126 45.264 45.100 0.063 0.000 0.643 26 G HN 1.077 nan 8.290 nan 0.000 0.522 27 Y N 1.681 121.959 120.300 -0.037 0.000 2.327 27 Y HA 0.618 5.168 4.550 0.001 0.000 0.336 27 Y C 1.225 176.988 175.900 -0.227 0.000 1.035 27 Y CA -0.456 57.575 58.100 -0.115 0.000 1.165 27 Y CB 1.346 39.703 38.460 -0.171 0.000 1.181 27 Y HN 0.293 nan 8.280 nan 0.000 0.494 28 A N 5.286 127.564 122.820 -0.904 0.000 2.167 28 A HA 0.065 4.385 4.320 0.000 0.000 0.214 28 A C -0.403 176.439 177.584 -1.237 0.000 1.151 28 A CA 0.980 52.430 52.037 -0.977 0.000 0.735 28 A CB -0.544 17.818 19.000 -1.063 0.000 0.802 28 A HN 0.749 nan 8.150 nan 0.000 0.467 29 Y N -1.846 117.816 120.300 -1.064 0.000 3.123 29 Y HA 0.531 5.082 4.550 0.000 0.000 0.305 29 Y C 0.318 176.019 175.900 -0.331 0.000 1.560 29 Y CA -1.159 56.570 58.100 -0.618 0.000 1.048 29 Y CB 0.320 38.461 38.460 -0.531 0.000 1.380 29 Y HN -0.194 nan 8.280 nan 0.000 0.618 30 T N 0.776 115.397 114.554 0.112 0.000 2.770 30 T HA 0.327 4.677 4.350 0.000 0.000 0.283 30 T C -1.375 173.432 174.700 0.177 0.000 0.988 30 T CA -0.621 61.557 62.100 0.131 0.000 0.957 30 T CB -0.238 68.681 68.868 0.084 0.000 0.930 30 T HN 0.180 nan 8.240 nan 0.000 0.443 31 Y N 3.173 123.622 120.300 0.249 0.000 2.677 31 Y HA 0.093 4.643 4.550 0.001 0.000 0.335 31 Y C 1.767 177.697 175.900 0.050 0.000 1.162 31 Y CA -0.711 57.432 58.100 0.071 0.000 1.483 31 Y CB -0.463 37.962 38.460 -0.059 0.000 1.209 31 Y HN 0.640 nan 8.280 nan 0.000 0.528 32 I N 1.954 122.637 120.570 0.188 0.000 2.127 32 I HA -0.313 3.858 4.170 0.000 0.000 0.241 32 I C 0.505 176.646 176.117 0.040 0.000 1.075 32 I CA 1.529 62.880 61.300 0.085 0.000 1.334 32 I CB -0.186 37.865 38.000 0.085 0.000 1.040 32 I HN 0.482 nan 8.210 nan 0.000 0.405 36 W N -0.412 120.811 121.300 -0.129 0.000 2.632 36 W HA 0.776 5.436 4.660 -0.000 0.000 0.328 36 W C -0.958 175.535 176.519 -0.043 0.000 1.044 36 W CA -0.659 56.715 57.345 0.049 0.000 1.225 36 W CB 2.066 31.592 29.460 0.110 0.000 1.396 36 W HN 0.345 nan 8.180 nan 0.000 0.499 37 F N 1.929 122.100 119.950 0.368 0.000 2.593 37 F HA 0.649 5.176 4.527 0.001 0.000 0.320 37 F C 0.215 176.164 175.800 0.248 0.000 1.060 37 F CA -1.578 56.583 58.000 0.267 0.000 0.940 37 F CB 1.853 41.011 39.000 0.264 0.000 1.268 37 F HN 0.226 nan 8.300 nan 0.000 0.475 38 R N 1.085 121.706 120.500 0.202 0.000 2.750 38 R HA 0.685 5.025 4.340 0.000 0.000 0.281 38 R C -1.668 174.656 176.300 0.040 0.000 0.972 38 R CA -0.977 55.072 56.100 -0.084 0.000 0.912 38 R CB 2.293 32.143 30.300 -0.751 0.000 1.187 38 R HN 0.746 nan 8.270 nan 0.000 0.464 39 Q N 2.431 122.279 119.800 0.080 0.000 2.320 39 Q HA 0.504 4.844 4.340 0.000 0.000 0.268 39 Q C -1.199 174.809 176.000 0.013 0.000 1.023 39 Q CA -0.509 55.333 55.803 0.065 0.000 0.744 39 Q CB 2.030 30.845 28.738 0.128 0.000 1.246 39 Q HN 0.841 nan 8.270 nan 0.000 0.462 40 A N 4.538 127.347 122.820 -0.019 0.000 2.280 40 A HA 0.631 4.951 4.320 0.000 0.000 0.268 40 A C -2.317 175.269 177.584 0.003 0.000 1.111 40 A CA -1.223 50.806 52.037 -0.014 0.000 0.814 40 A CB -0.197 18.793 19.000 -0.016 0.000 1.093 40 A HN 0.656 nan 8.150 nan 0.000 0.498 41 P HA 0.346 nan 4.420 nan 0.000 0.276 41 P C 0.436 177.736 177.300 0.001 0.000 1.235 41 P CA 1.406 64.510 63.100 0.006 0.000 0.772 41 P CB 0.590 32.295 31.700 0.007 0.000 0.871 42 G N 1.778 110.577 108.800 -0.002 0.000 2.333 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.296 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.296 42 G C -0.154 174.742 174.900 -0.007 0.000 1.059 42 G CA 0.022 45.119 45.100 -0.005 0.000 1.050 42 G HN 0.613 nan 8.290 nan 0.000 0.508 43 K N -1.000 119.395 120.400 -0.009 0.000 2.522 43 K HA 0.409 4.729 4.320 0.000 0.000 0.275 43 K C -0.529 176.060 176.600 -0.019 0.000 1.006 43 K CA -1.037 55.244 56.287 -0.010 0.000 0.890 43 K CB 1.512 34.008 32.500 -0.006 0.000 1.475 43 K HN 0.130 nan 8.250 nan 0.000 0.441 44 E N 1.656 121.845 120.200 -0.018 0.000 2.283 44 E HA 0.181 4.531 4.350 0.000 0.000 0.271 44 E C -0.307 176.280 176.600 -0.022 0.000 1.031 44 E CA -0.492 55.890 56.400 -0.030 0.000 0.868 44 E CB 1.281 30.967 29.700 -0.023 0.000 1.094 44 E HN 0.346 nan 8.360 nan 0.000 0.401 45 R N 1.549 122.019 120.500 -0.051 0.000 2.623 45 R HA -0.011 4.330 4.340 0.000 0.000 0.271 45 R C 0.076 176.422 176.300 0.076 0.000 1.043 45 R CA 0.357 56.444 56.100 -0.022 0.000 1.083 45 R CB 0.436 30.637 30.300 -0.165 0.000 0.974 45 R HN 0.627 nan 8.270 nan 0.000 0.436 46 E N 2.417 122.710 120.200 0.155 0.000 2.317 46 E HA 0.392 4.742 4.350 0.000 0.000 0.270 46 E C -0.812 175.911 176.600 0.204 0.000 0.885 46 E CA -1.243 55.254 56.400 0.162 0.000 0.760 46 E CB 1.547 31.287 29.700 0.067 0.000 1.227 46 E HN 0.657 nan 8.360 nan 0.000 0.434 47 G N 1.027 109.873 108.800 0.077 0.000 2.441 47 G HA2 0.323 4.283 3.960 0.000 0.000 0.243 47 G HA3 0.323 4.283 3.960 0.000 0.000 0.243 47 G C 0.292 175.066 174.900 -0.209 0.000 1.281 47 G CA -0.328 44.558 45.100 -0.357 0.000 0.854 47 G HN 0.363 nan 8.290 nan 0.000 0.560 48 V N 1.851 121.625 119.914 -0.233 0.000 2.840 48 V HA 0.613 4.733 4.120 0.000 0.000 0.234 48 V C 1.168 177.273 176.094 0.018 0.000 1.159 48 V CA 1.340 63.642 62.300 0.002 0.000 1.194 48 V CB -0.349 31.581 31.823 0.178 0.000 0.971 48 V HN 1.084 nan 8.190 nan 0.000 0.494 49 A N -0.803 122.007 122.820 -0.017 0.000 2.589 49 A HA 0.930 5.250 4.320 0.000 0.000 0.296 49 A C -0.862 176.661 177.584 -0.101 0.000 1.062 49 A CA 0.189 52.193 52.037 -0.055 0.000 0.686 49 A CB 1.624 20.680 19.000 0.093 0.000 1.282 49 A HN 0.791 nan 8.150 nan 0.000 0.404 53 S N -1.546 114.058 115.700 -0.161 0.000 2.515 53 S HA 0.192 4.663 4.470 0.000 0.000 0.231 53 S C 1.612 176.188 174.600 -0.040 0.000 0.987 53 S CA 0.753 58.919 58.200 -0.056 0.000 0.936 53 S CB -0.432 62.759 63.200 -0.014 0.000 0.766 53 S HN 0.814 nan 8.310 nan 0.000 0.528 54 G N -0.257 108.507 108.800 -0.060 0.000 3.337 54 G HA2 0.488 4.448 3.960 0.000 0.000 0.246 54 G HA3 0.488 4.448 3.960 0.000 0.000 0.246 54 G C 0.961 175.846 174.900 -0.026 0.000 1.131 54 G CA -0.077 45.004 45.100 -0.032 0.000 0.773 54 G HN 1.155 nan 8.290 nan 0.000 0.544 55 G N -1.277 107.503 108.800 -0.033 0.000 2.199 55 G HA2 -0.060 3.900 3.960 0.000 0.000 0.254 55 G HA3 -0.060 3.900 3.960 0.000 0.000 0.254 55 G C 0.790 175.676 174.900 -0.023 0.000 0.982 55 G CA 0.306 45.399 45.100 -0.011 0.000 0.632 55 G HN 1.092 nan 8.290 nan 0.000 0.529 56 G N -1.507 107.261 108.800 -0.053 0.000 2.857 56 G HA2 0.606 4.566 3.960 0.000 0.000 0.217 56 G HA3 0.606 4.566 3.960 0.000 0.000 0.217 56 G C 1.396 176.249 174.900 -0.079 0.000 1.357 56 G CA 0.807 45.881 45.100 -0.043 0.000 1.033 56 G HN 1.791 nan 8.290 nan 0.000 0.571 57 G N -0.990 107.787 108.800 -0.037 0.000 2.337 57 G HA2 -0.228 3.732 3.960 0.000 0.000 0.290 57 G HA3 -0.228 3.732 3.960 0.000 0.000 0.290 57 G C 0.563 175.483 174.900 0.033 0.000 1.003 57 G CA 0.953 46.062 45.100 0.014 0.000 0.825 57 G HN 0.906 nan 8.290 nan 0.000 0.509 58 T N 0.455 114.998 114.554 -0.017 0.000 2.940 58 T HA 0.462 4.812 4.350 0.000 0.000 0.309 58 T C 0.173 174.788 174.700 -0.142 0.000 1.056 58 T CA 0.348 62.393 62.100 -0.092 0.000 1.137 58 T CB 1.699 70.530 68.868 -0.062 0.000 0.976 58 T HN 0.657 nan 8.240 nan 0.000 0.547 59 L N 3.503 124.521 121.223 -0.341 0.000 2.614 59 L HA 0.433 4.773 4.340 0.000 0.000 0.264 59 L C -2.153 174.482 176.870 -0.393 0.000 0.940 59 L CA -0.677 54.019 54.840 -0.240 0.000 0.903 59 L CB 1.384 43.365 42.059 -0.131 0.000 1.306 59 L HN 0.683 nan 8.230 nan 0.000 0.410 60 Y N 2.400 122.703 120.300 0.005 0.000 2.446 60 Y HA 0.720 5.270 4.550 0.000 0.000 0.345 60 Y C 0.783 176.676 175.900 -0.011 0.000 0.984 60 Y CA -0.335 57.766 58.100 0.001 0.000 1.058 60 Y CB 2.134 40.601 38.460 0.012 0.000 1.220 60 Y HN 0.728 nan 8.280 nan 0.000 0.455 61 A N 1.641 124.547 122.820 0.144 0.000 2.425 61 A HA 0.120 4.440 4.320 0.000 0.000 0.242 61 A C 0.937 178.567 177.584 0.077 0.000 1.077 61 A CA -0.223 51.857 52.037 0.073 0.000 0.781 61 A CB 0.165 19.193 19.000 0.046 0.000 1.020 61 A HN 0.902 nan 8.150 nan 0.000 0.494 62 D N 1.004 121.434 120.400 0.050 0.000 2.126 62 D HA -0.189 4.452 4.640 0.000 0.000 0.190 62 D C 2.336 178.656 176.300 0.033 0.000 1.001 62 D CA 2.421 56.444 54.000 0.038 0.000 0.841 62 D CB -0.345 40.472 40.800 0.028 0.000 0.949 62 D HN 0.678 nan 8.370 nan 0.000 0.446 63 S N -0.231 115.490 115.700 0.034 0.000 2.447 63 S HA -0.095 4.375 4.470 0.000 0.000 0.233 63 S C 1.964 176.581 174.600 0.028 0.000 1.006 63 S CA 1.100 59.317 58.200 0.029 0.000 0.957 63 S CB -0.218 63.001 63.200 0.031 0.000 0.773 63 S HN 0.274 nan 8.310 nan 0.000 0.507 64 V N -2.632 117.305 119.914 0.038 0.000 3.528 64 V HA 0.409 4.529 4.120 0.000 0.000 0.294 64 V C 0.417 176.492 176.094 -0.032 0.000 1.404 64 V CA -0.624 61.690 62.300 0.023 0.000 1.065 64 V CB -0.551 31.313 31.823 0.068 0.000 0.904 64 V HN 0.203 nan 8.190 nan 0.000 0.435 65 K N 1.234 121.616 120.400 -0.031 0.000 2.524 65 K HA 0.318 4.638 4.320 0.000 0.000 0.279 65 K C 1.412 177.927 176.600 -0.141 0.000 0.993 65 K CA 1.319 57.539 56.287 -0.111 0.000 1.030 65 K CB 0.338 32.817 32.500 -0.034 0.000 0.891 65 K HN 0.788 nan 8.250 nan 0.000 0.488 66 G N 3.114 111.780 108.800 -0.223 0.000 2.267 66 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 66 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 66 G C 0.229 175.045 174.900 -0.140 0.000 0.998 66 G CA 0.386 45.390 45.100 -0.159 0.000 0.620 66 G HN 0.629 nan 8.290 nan 0.000 0.529 70 I N 3.715 124.524 120.570 0.397 0.000 2.396 70 I HA 0.651 4.821 4.170 0.000 0.000 0.292 70 I C 0.308 176.565 176.117 0.234 0.000 0.999 70 I CA 0.208 61.674 61.300 0.277 0.000 1.310 70 I CB 0.721 38.842 38.000 0.202 0.000 1.404 70 I HN 0.824 nan 8.210 nan 0.000 0.496 71 S N 7.138 122.992 115.700 0.257 0.000 2.632 71 S HA 0.734 5.205 4.470 0.000 0.000 0.289 71 S C -0.663 174.090 174.600 0.254 0.000 1.115 71 S CA -0.993 57.352 58.200 0.241 0.000 0.889 71 S CB 2.172 65.524 63.200 0.253 0.000 1.116 71 S HN 0.685 nan 8.310 nan 0.000 0.486 72 R N 0.099 120.717 120.500 0.196 0.000 2.771 72 R HA 0.441 4.781 4.340 0.000 0.000 0.274 72 R C -1.529 174.880 176.300 0.182 0.000 0.987 72 R CA -0.832 55.345 56.100 0.129 0.000 0.908 72 R CB 1.408 31.732 30.300 0.040 0.000 1.213 72 R HN 0.686 nan 8.270 nan 0.000 0.468 73 D N 2.173 122.690 120.400 0.194 0.000 2.414 73 D HA 0.035 4.675 4.640 0.000 0.000 0.242 73 D C -0.326 176.028 176.300 0.089 0.000 1.129 73 D CA 0.247 54.346 54.000 0.164 0.000 0.885 73 D CB 0.930 41.836 40.800 0.176 0.000 1.198 73 D HN 0.080 nan 8.370 nan 0.000 0.437 74 K N 0.334 120.777 120.400 0.071 0.000 2.472 74 K HA 0.223 4.543 4.320 0.000 0.000 0.280 74 K C 1.114 177.738 176.600 0.039 0.000 1.028 74 K CA 0.319 56.633 56.287 0.046 0.000 1.045 74 K CB 0.123 32.645 32.500 0.037 0.000 0.902 74 K HN 0.661 nan 8.250 nan 0.000 0.478 75 G N 2.391 111.209 108.800 0.030 0.000 2.323 75 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 75 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 75 G C -0.392 174.531 174.900 0.039 0.000 1.040 75 G CA 0.544 45.661 45.100 0.029 0.000 0.942 75 G HN 0.507 nan 8.290 nan 0.000 0.506 76 K N -1.265 119.163 120.400 0.047 0.000 2.533 76 K HA 0.386 4.706 4.320 0.000 0.000 0.272 76 K C -0.380 176.258 176.600 0.063 0.000 0.985 76 K CA -1.065 55.255 56.287 0.055 0.000 0.876 76 K CB 0.858 33.393 32.500 0.057 0.000 1.452 76 K HN -0.023 nan 8.250 nan 0.000 0.439 77 N N 1.807 120.555 118.700 0.080 0.000 3.052 77 N HA 0.072 4.812 4.740 0.000 0.000 0.302 77 N C -1.238 174.283 175.510 0.019 0.000 1.332 77 N CA 0.064 53.182 53.050 0.112 0.000 1.129 77 N CB 0.351 38.964 38.487 0.210 0.000 1.436 77 N HN 0.586 nan 8.380 nan 0.000 0.536 78 T N -3.277 111.239 114.554 -0.063 0.000 2.893 78 T HA 0.622 4.972 4.350 0.000 0.000 0.293 78 T C -0.575 173.878 174.700 -0.412 0.000 1.027 78 T CA -0.856 61.108 62.100 -0.226 0.000 0.988 78 T CB 2.264 71.023 68.868 -0.181 0.000 1.043 78 T HN -0.140 nan 8.240 nan 0.000 0.461 79 V N 3.082 122.666 119.914 -0.550 0.000 2.808 79 V HA 0.732 4.852 4.120 0.000 0.000 0.308 79 V C -2.177 173.820 176.094 -0.161 0.000 1.099 79 V CA -0.822 61.273 62.300 -0.342 0.000 0.920 79 V CB 1.789 33.490 31.823 -0.204 0.000 1.014 79 V HN 0.968 nan 8.190 nan 0.000 0.425 80 Y N 5.682 126.215 120.300 0.389 0.000 2.462 80 Y HA 0.767 5.317 4.550 0.000 0.000 0.346 80 Y C -0.506 175.501 175.900 0.178 0.000 0.976 80 Y CA -1.105 57.165 58.100 0.283 0.000 1.044 80 Y CB 2.137 40.682 38.460 0.141 0.000 1.230 80 Y HN 0.535 nan 8.280 nan 0.000 0.455 81 L N 3.518 124.767 121.223 0.044 0.000 2.388 81 L HA 0.498 4.838 4.340 0.000 0.000 0.267 81 L C -0.440 176.322 176.870 -0.180 0.000 0.995 81 L CA -0.605 54.112 54.840 -0.205 0.000 0.864 81 L CB 0.937 42.511 42.059 -0.809 0.000 1.216 81 L HN 0.739 nan 8.230 nan 0.000 0.430 85 S N -0.351 115.320 115.700 -0.048 0.000 3.491 85 S HA -0.207 4.263 4.470 0.000 0.000 0.371 85 S C 0.580 175.161 174.600 -0.031 0.000 0.980 85 S CA 0.298 58.476 58.200 -0.036 0.000 1.204 85 S CB -1.475 61.704 63.200 -0.035 0.000 0.915 85 S HN 0.311 nan 8.310 nan 0.000 0.482 86 L N 0.217 121.420 121.223 -0.033 0.000 2.476 86 L HA 0.382 4.722 4.340 0.000 0.000 0.255 86 L C 0.807 177.672 176.870 -0.008 0.000 1.218 86 L CA 0.141 54.967 54.840 -0.024 0.000 0.819 86 L CB 0.361 42.397 42.059 -0.037 0.000 1.119 86 L HN 0.254 nan 8.230 nan 0.000 0.485 87 K N 0.219 120.623 120.400 0.007 0.000 2.533 87 K HA 0.309 4.629 4.320 0.000 0.000 0.272 87 K C -2.217 174.396 176.600 0.022 0.000 0.985 87 K CA -1.595 54.699 56.287 0.011 0.000 0.876 87 K CB 1.566 34.074 32.500 0.012 0.000 1.452 87 K HN 0.061 nan 8.250 nan 0.000 0.439 88 P HA -0.201 nan 4.420 nan 0.000 0.223 88 P C 0.397 177.712 177.300 0.025 0.000 1.144 88 P CA 1.241 64.353 63.100 0.020 0.000 0.783 88 P CB 0.252 31.960 31.700 0.013 0.000 0.771 89 E N -0.264 119.951 120.200 0.026 0.000 2.150 89 E HA -0.135 4.216 4.350 0.000 0.000 0.193 89 E C 0.974 177.602 176.600 0.046 0.000 0.985 89 E CA 1.042 57.459 56.400 0.028 0.000 0.814 89 E CB -1.061 28.653 29.700 0.024 0.000 0.752 89 E HN 0.366 nan 8.360 nan 0.000 0.466 90 D N 1.072 121.515 120.400 0.071 0.000 2.349 90 D HA 0.004 4.644 4.640 0.000 0.000 0.224 90 D C -0.072 176.334 176.300 0.176 0.000 1.029 90 D CA 0.298 54.384 54.000 0.143 0.000 0.879 90 D CB -0.173 40.714 40.800 0.146 0.000 0.906 90 D HN -0.033 nan 8.370 nan 0.000 0.528 91 T N 1.343 115.955 114.554 0.097 0.000 2.853 91 T HA 0.479 4.829 4.350 0.000 0.000 0.298 91 T C 0.203 174.936 174.700 0.054 0.000 0.978 91 T CA 0.062 62.215 62.100 0.088 0.000 1.152 91 T CB 0.729 69.625 68.868 0.047 0.000 0.914 91 T HN 0.202 nan 8.240 nan 0.000 0.539 92 A N 3.110 125.968 122.820 0.063 0.000 2.517 92 A HA 0.525 4.845 4.320 0.000 0.000 0.296 92 A C -0.275 177.298 177.584 -0.018 0.000 0.983 92 A CA -1.070 50.943 52.037 -0.041 0.000 0.634 92 A CB 0.436 19.310 19.000 -0.210 0.000 1.341 92 A HN 0.544 nan 8.150 nan 0.000 0.438 93 T N 1.961 116.477 114.554 -0.063 0.000 2.779 93 T HA 0.467 4.817 4.350 0.000 0.000 0.296 93 T C -0.727 173.833 174.700 -0.233 0.000 0.938 93 T CA 0.932 62.948 62.100 -0.141 0.000 1.119 93 T CB -0.470 68.248 68.868 -0.250 0.000 0.891 93 T HN 0.321 nan 8.240 nan 0.000 0.526 94 Y N 2.475 122.689 120.300 -0.145 0.000 2.313 94 Y HA 0.408 4.958 4.550 0.000 0.000 0.332 94 Y C -0.072 175.857 175.900 0.048 0.000 1.071 94 Y CA -0.647 57.478 58.100 0.042 0.000 1.169 94 Y CB 0.678 39.158 38.460 0.033 0.000 1.192 94 Y HN 0.568 nan 8.280 nan 0.000 0.487 95 Y N 1.405 122.022 120.300 0.527 0.000 2.429 95 Y HA 0.446 4.995 4.550 -0.000 0.000 0.342 95 Y C -0.150 175.981 175.900 0.385 0.000 1.004 95 Y CA -1.063 57.308 58.100 0.451 0.000 1.075 95 Y CB 1.546 40.243 38.460 0.396 0.000 1.214 95 Y HN 0.629 nan 8.280 nan 0.000 0.455 96 c N 3.164 121.843 118.600 0.131 0.000 2.350 96 c HA 0.936 5.506 4.570 0.000 0.000 0.348 96 c C -0.108 173.702 174.090 -0.467 0.000 1.260 96 c CA -0.220 55.755 56.329 -0.589 0.000 1.966 96 c CB -1.215 40.761 42.510 -0.891 0.000 2.380 96 c HN 0.877 nan 8.230 nan 0.000 0.535 97 A N 4.253 126.637 122.820 -0.726 0.000 2.435 97 A HA 0.949 5.270 4.320 0.000 0.000 0.304 97 A C -0.614 176.546 177.584 -0.706 0.000 1.064 97 A CA -0.084 51.322 52.037 -1.052 0.000 0.727 97 A CB 1.413 19.254 19.000 -1.932 0.000 1.284 97 A HN 1.926 nan 8.150 nan 0.000 0.415 98 A N -0.161 122.279 122.820 -0.633 0.000 2.413 98 A HA 0.803 5.123 4.320 0.000 0.000 0.307 98 A C 0.791 178.079 177.584 -0.493 0.000 1.087 98 A CA -0.001 51.654 52.037 -0.637 0.000 0.750 98 A CB 0.994 19.121 19.000 -1.455 0.000 1.296 98 A HN 2.761 nan 8.150 nan 0.000 0.423 99 G N -0.300 108.314 108.800 -0.310 0.000 2.141 99 G HA2 0.147 4.107 3.960 0.000 0.000 0.242 99 G HA3 0.147 4.107 3.960 0.000 0.000 0.242 99 G C 0.755 175.439 174.900 -0.360 0.000 0.982 99 G CA 0.637 45.645 45.100 -0.153 0.000 0.662 99 G HN 1.891 nan 8.290 nan 0.000 0.527 100 G N -1.206 107.007 108.800 -0.978 0.000 3.008 100 G HA2 0.646 4.606 3.960 0.000 0.000 0.181 100 G HA3 0.646 4.606 3.960 0.000 0.000 0.181 100 G C -1.014 173.424 174.900 -0.770 0.000 1.309 100 G CA -0.616 43.754 45.100 -1.216 0.000 1.009 100 G HN 0.929 nan 8.290 nan 0.000 0.584 101 Y N 0.798 120.657 120.300 -0.734 0.000 2.326 101 Y HA 0.439 4.989 4.550 0.000 0.000 0.329 101 Y C 0.771 176.335 175.900 -0.560 0.000 0.973 101 Y CA -0.520 57.280 58.100 -0.499 0.000 1.162 101 Y CB 0.615 38.935 38.460 -0.234 0.000 1.147 101 Y HN 1.002 nan 8.280 nan 0.000 0.456 102 E N 2.476 121.688 120.200 -1.646 0.000 3.374 102 E HA -0.352 3.998 4.350 0.000 0.000 0.375 102 E C -0.397 175.991 176.600 -0.354 0.000 1.535 102 E CA 1.856 57.564 56.400 -1.153 0.000 1.664 102 E CB -0.940 28.167 29.700 -0.988 0.000 1.707 102 E HN 0.746 nan 8.360 nan 0.000 0.469 103 L N 0.863 121.972 121.223 -0.190 0.000 3.017 103 L HA 0.225 4.565 4.340 0.000 0.000 0.255 103 L C -0.021 176.986 176.870 0.229 0.000 1.247 103 L CA -0.149 54.675 54.840 -0.028 0.000 1.038 103 L CB 0.124 42.059 42.059 -0.206 0.000 1.380 103 L HN 0.145 nan 8.230 nan 0.000 0.548 104 R N 0.492 121.141 120.500 0.247 0.000 2.291 104 R HA -0.003 4.337 4.340 0.000 0.000 0.333 104 R C 0.961 177.506 176.300 0.407 0.000 1.082 104 R CA -0.249 56.007 56.100 0.261 0.000 0.948 104 R CB 0.520 30.925 30.300 0.175 0.000 1.009 104 R HN 0.022 nan 8.270 nan 0.000 0.460 105 D N 2.862 123.490 120.400 0.381 0.000 2.106 105 D HA -0.208 4.432 4.640 0.000 0.000 0.191 105 D C 1.422 177.875 176.300 0.255 0.000 0.997 105 D CA 1.594 55.751 54.000 0.262 0.000 0.834 105 D CB 0.323 41.178 40.800 0.091 0.000 0.956 105 D HN 0.390 nan 8.370 nan 0.000 0.448 106 R N -0.708 119.890 120.500 0.163 0.000 2.117 106 R HA -0.141 4.199 4.340 0.000 0.000 0.243 106 R C 2.287 178.669 176.300 0.137 0.000 1.143 106 R CA 1.897 58.067 56.100 0.116 0.000 0.968 106 R CB -0.424 29.918 30.300 0.070 0.000 0.863 106 R HN 0.371 nan 8.270 nan 0.000 0.444 107 T N -2.901 111.733 114.554 0.134 0.000 3.055 107 T HA -0.046 4.304 4.350 0.000 0.000 0.265 107 T C 0.418 175.042 174.700 -0.127 0.000 1.111 107 T CA 0.386 62.480 62.100 -0.010 0.000 1.118 107 T CB -0.094 68.738 68.868 -0.059 0.000 0.909 107 T HN 0.020 nan 8.240 nan 0.000 0.501 108 Y N 0.802 121.091 120.300 -0.017 0.000 2.304 108 Y HA 0.590 5.140 4.550 0.000 0.000 0.328 108 Y C 1.556 177.370 175.900 -0.143 0.000 1.123 108 Y CA -0.289 57.691 58.100 -0.199 0.000 1.218 108 Y CB 1.520 39.675 38.460 -0.509 0.000 1.207 108 Y HN 0.100 nan 8.280 nan 0.000 0.495 109 G N 1.411 110.148 108.800 -0.105 0.000 2.784 109 G HA2 0.046 4.006 3.960 0.000 0.000 0.208 109 G HA3 0.046 4.006 3.960 0.000 0.000 0.208 109 G C 0.072 174.922 174.900 -0.085 0.000 1.120 109 G CA -0.024 45.060 45.100 -0.026 0.000 0.774 109 G HN 0.395 nan 8.290 nan 0.000 0.528 110 Q N -0.211 119.382 119.800 -0.346 0.000 2.333 110 Q HA 0.440 4.780 4.340 0.000 0.000 0.267 110 Q C -1.746 173.931 176.000 -0.538 0.000 1.012 110 Q CA -0.425 55.191 55.803 -0.312 0.000 0.824 110 Q CB 2.297 30.823 28.738 -0.354 0.000 1.290 110 Q HN 0.347 nan 8.270 nan 0.000 0.449 111 W N 0.251 121.476 121.300 -0.126 0.000 2.915 111 W HA 0.595 5.256 4.660 0.001 0.000 0.337 111 W C 0.503 176.999 176.519 -0.038 0.000 1.102 111 W CA -0.806 56.468 57.345 -0.119 0.000 1.224 111 W CB 1.712 31.076 29.460 -0.160 0.000 1.416 111 W HN 0.706 nan 8.180 nan 0.000 0.503 112 G N 0.890 109.835 108.800 0.243 0.000 2.562 112 G HA2 0.108 4.069 3.960 0.000 0.000 0.275 112 G HA3 0.108 4.069 3.960 0.000 0.000 0.275 112 G C 0.425 175.528 174.900 0.337 0.000 1.196 112 G CA -0.357 44.878 45.100 0.225 0.000 0.908 112 G HN 0.563 nan 8.290 nan 0.000 0.524 113 Q N -0.350 119.592 119.800 0.237 0.000 2.224 113 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 113 Q C 1.265 177.384 176.000 0.198 0.000 0.970 113 Q CA 1.310 57.257 55.803 0.240 0.000 0.865 113 Q CB 0.008 28.827 28.738 0.134 0.000 0.922 113 Q HN 1.024 nan 8.270 nan 0.000 0.445 114 G N 0.272 109.116 108.800 0.072 0.000 2.539 114 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 114 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 114 G C -0.695 174.165 174.900 -0.067 0.000 1.258 114 G CA -0.487 44.486 45.100 -0.212 0.000 0.846 114 G HN 0.059 nan 8.290 nan 0.000 0.647 115 T N -0.078 114.465 114.554 -0.018 0.000 2.771 115 T HA 0.558 4.908 4.350 0.000 0.000 0.281 115 T C 0.145 174.850 174.700 0.007 0.000 0.982 115 T CA -0.536 61.572 62.100 0.013 0.000 0.978 115 T CB 1.884 70.774 68.868 0.036 0.000 0.930 115 T HN 0.867 nan 8.240 nan 0.000 0.447 116 Q N 2.356 122.157 119.800 0.001 0.000 2.313 116 Q HA 0.371 4.711 4.340 0.000 0.000 0.266 116 Q C -1.208 174.822 176.000 0.051 0.000 0.989 116 Q CA -0.184 55.634 55.803 0.024 0.000 0.890 116 Q CB 0.537 29.281 28.738 0.010 0.000 1.200 116 Q HN 0.578 nan 8.270 nan 0.000 0.396 117 V N 4.989 124.968 119.914 0.109 0.000 2.378 117 V HA 0.422 4.543 4.120 0.000 0.000 0.288 117 V C -0.655 175.485 176.094 0.076 0.000 1.016 117 V CA -0.568 61.780 62.300 0.079 0.000 0.840 117 V CB 1.880 33.755 31.823 0.086 0.000 0.994 117 V HN 0.922 nan 8.190 nan 0.000 0.431 118 T N 4.860 119.435 114.554 0.034 0.000 2.758 118 T HA 0.529 4.880 4.350 0.000 0.000 0.285 118 T C -0.308 174.402 174.700 0.017 0.000 0.981 118 T CA -0.398 61.720 62.100 0.029 0.000 0.965 118 T CB 1.494 70.373 68.868 0.018 0.000 0.927 118 T HN 0.305 nan 8.240 nan 0.000 0.448 119 V N 3.950 123.876 119.914 0.021 0.000 2.334 119 V HA 0.379 4.499 4.120 0.000 0.000 0.281 119 V C 0.699 176.798 176.094 0.007 0.000 1.016 119 V CA -1.028 61.277 62.300 0.009 0.000 0.832 119 V CB 0.873 32.703 31.823 0.012 0.000 0.999 119 V HN 1.075 nan 8.190 nan 0.000 0.439 120 S N 4.015 119.716 115.700 0.002 0.000 2.579 120 S HA 0.443 4.913 4.470 0.000 0.000 0.275 120 S C 0.374 174.974 174.600 0.000 0.000 1.345 120 S CA -0.531 57.670 58.200 0.002 0.000 1.031 120 S CB 1.025 64.224 63.200 -0.001 0.000 0.892 120 S HN 0.617 nan 8.310 nan 0.000 0.529 121 S N 0.000 115.701 115.700 0.001 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 121 S CB 0.000 63.201 63.200 0.001 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517