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 1bbp_1_C DATA FIRST_RESID 2 DATA SEQUENCE NVYHDGAcPE VKPVDNFDWS NYHGKWWEVA KYPNSVEKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSNYH VIHGKEYFIE GTAYPVGDSX XXKIGKIYHK LTYGGVTKEN DATA SEQUENCE VFNVLSTDNK NYIIGYYcKY DEDKKGHQDF VWVLSRSKVL TGEAKTAVEN DATA SEQUENCE YLIGSPVVXD SQKLVYSDFS EAAcKVN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.038 175.510 -0.787 0.000 1.280 2 N CA 0.000 52.703 53.050 -0.577 0.000 0.885 2 N CB 0.000 38.142 38.487 -0.576 0.000 1.341 3 V N 2.703 122.086 119.914 -0.884 0.000 2.334 3 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 3 V C -1.175 174.427 176.094 -0.820 0.000 1.016 3 V CA -0.370 61.478 62.300 -0.753 0.000 0.832 3 V CB 0.020 31.509 31.823 -0.556 0.000 0.999 3 V HN 0.518 nan 8.190 nan 0.000 0.439 4 Y N 3.481 123.502 120.300 -0.466 0.000 2.409 4 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 4 Y C 0.287 175.756 175.900 -0.718 0.000 1.033 4 Y CA -0.736 57.103 58.100 -0.435 0.000 1.094 4 Y CB 1.616 39.902 38.460 -0.289 0.000 1.210 4 Y HN 0.680 nan 8.280 nan 0.000 0.456 5 H N -0.909 118.038 119.070 -0.205 0.000 2.946 5 H HA 0.289 4.845 4.556 -0.000 0.000 0.365 5 H C -1.325 173.814 175.328 -0.314 0.000 1.197 5 H CA -1.142 54.742 56.048 -0.273 0.000 1.131 5 H CB 1.637 31.209 29.762 -0.318 0.000 1.849 5 H HN 0.491 nan 8.280 nan 0.000 0.555 6 D N 0.154 120.573 120.400 0.032 0.000 2.313 6 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 6 D C 0.632 177.044 176.300 0.185 0.000 1.094 6 D CA 1.420 55.461 54.000 0.067 0.000 0.925 6 D CB 0.859 41.702 40.800 0.072 0.000 1.188 6 D HN 0.885 nan 8.370 nan 0.000 0.430 7 G N 0.426 109.380 108.800 0.257 0.000 2.712 7 G HA2 0.351 4.310 3.960 -0.000 0.000 0.683 7 G HA3 0.351 4.310 3.960 -0.000 0.000 0.683 7 G C -0.213 175.016 174.900 0.549 0.000 1.320 7 G CA -0.218 45.077 45.100 0.325 0.000 0.847 7 G HN 0.735 nan 8.290 nan 0.000 0.553 8 A N -0.714 122.281 122.820 0.292 0.000 2.310 8 A HA 0.554 4.874 4.320 -0.000 0.000 0.260 8 A C 1.276 178.782 177.584 -0.130 0.000 1.112 8 A CA 0.666 52.694 52.037 -0.014 0.000 0.804 8 A CB 0.009 18.797 19.000 -0.352 0.000 1.081 8 A HN 2.008 nan 8.150 nan 0.000 0.499 9 c N 2.111 120.519 118.600 -0.320 0.000 2.634 9 c HA 0.359 4.929 4.570 -0.000 0.000 0.418 9 c C -1.438 172.491 174.090 -0.269 0.000 1.373 9 c CA -0.519 55.551 56.329 -0.431 0.000 1.756 9 c CB -0.885 41.483 42.510 -0.236 0.000 2.589 9 c HN 0.675 nan 8.230 nan 0.000 0.602 10 P HA 0.193 nan 4.420 nan 0.000 0.274 10 P C -0.534 176.719 177.300 -0.078 0.000 1.231 10 P CA -0.026 62.996 63.100 -0.131 0.000 0.790 10 P CB 0.587 32.213 31.700 -0.124 0.000 0.951 11 E N 0.207 120.366 120.200 -0.070 0.000 2.259 11 E HA 0.319 4.669 4.350 -0.000 0.000 0.281 11 E C -0.072 176.494 176.600 -0.056 0.000 1.027 11 E CA -0.711 55.657 56.400 -0.052 0.000 0.838 11 E CB 1.278 30.949 29.700 -0.048 0.000 1.066 11 E HN 0.303 nan 8.360 nan 0.000 0.401 12 V N -0.004 119.885 119.914 -0.043 0.000 2.960 12 V HA 0.538 4.658 4.120 -0.000 0.000 0.315 12 V C -0.745 175.321 176.094 -0.047 0.000 1.087 12 V CA -1.156 61.109 62.300 -0.057 0.000 0.982 12 V CB 1.831 33.614 31.823 -0.067 0.000 1.039 12 V HN 0.507 nan 8.190 nan 0.000 0.437 13 K N 3.136 123.508 120.400 -0.046 0.000 2.316 13 K HA 0.601 4.921 4.320 -0.000 0.000 0.267 13 K C -2.699 173.864 176.600 -0.061 0.000 1.025 13 K CA -1.450 54.811 56.287 -0.043 0.000 0.896 13 K CB 1.364 33.850 32.500 -0.023 0.000 1.124 13 K HN 0.578 nan 8.250 nan 0.000 0.451 14 P HA 0.028 nan 4.420 nan 0.000 0.276 14 P C -0.411 176.835 177.300 -0.090 0.000 1.261 14 P CA -0.843 62.186 63.100 -0.119 0.000 0.800 14 P CB 0.458 32.073 31.700 -0.142 0.000 1.066 15 V N -1.300 118.553 119.914 -0.101 0.000 2.740 15 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 15 V C 0.611 176.700 176.094 -0.009 0.000 1.054 15 V CA -0.071 62.205 62.300 -0.040 0.000 1.106 15 V CB 0.178 31.995 31.823 -0.011 0.000 0.957 15 V HN 0.604 nan 8.190 nan 0.000 0.486 16 D N 2.123 122.528 120.400 0.010 0.000 2.368 16 D HA 0.025 4.664 4.640 -0.000 0.000 0.218 16 D C 0.527 176.852 176.300 0.043 0.000 1.112 16 D CA 0.238 54.249 54.000 0.018 0.000 0.834 16 D CB -0.429 40.374 40.800 0.006 0.000 0.953 16 D HN 0.768 nan 8.370 nan 0.000 0.505 17 N N 0.204 118.944 118.700 0.066 0.000 2.466 17 N HA 0.053 4.793 4.740 -0.000 0.000 0.272 17 N C -0.911 174.651 175.510 0.086 0.000 1.455 17 N CA -0.743 52.343 53.050 0.062 0.000 0.875 17 N CB -1.066 37.441 38.487 0.034 0.000 1.372 17 N HN 0.054 nan 8.380 nan 0.000 0.492 18 F N 1.995 121.932 119.950 -0.022 0.000 2.533 18 F HA 0.133 4.660 4.527 -0.000 0.000 0.378 18 F C 0.427 176.247 175.800 0.033 0.000 1.070 18 F CA -0.344 57.643 58.000 -0.022 0.000 1.172 18 F CB 0.604 39.575 39.000 -0.049 0.000 1.085 18 F HN -0.020 nan 8.300 nan 0.000 0.552 19 D N 7.688 127.767 120.400 -0.535 0.000 2.435 19 D HA -0.078 4.562 4.640 -0.000 0.000 0.230 19 D C 0.848 176.796 176.300 -0.588 0.000 1.215 19 D CA -0.092 53.678 54.000 -0.382 0.000 0.947 19 D CB -0.005 40.651 40.800 -0.241 0.000 1.048 19 D HN 0.742 nan 8.370 nan 0.000 0.512 20 W N 3.566 124.641 121.300 -0.375 0.000 2.424 20 W HA -0.193 4.466 4.660 -0.000 0.000 0.264 20 W C 1.283 177.820 176.519 0.030 0.000 1.229 20 W CA 1.433 58.715 57.345 -0.104 0.000 1.208 20 W CB -0.006 29.506 29.460 0.087 0.000 1.127 20 W HN 0.492 nan 8.180 nan 0.000 0.588 21 S N -0.611 115.125 115.700 0.060 0.000 2.527 21 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 21 S C 1.358 176.053 174.600 0.159 0.000 0.985 21 S CA 1.142 59.407 58.200 0.108 0.000 0.921 21 S CB -0.538 62.726 63.200 0.107 0.000 0.772 21 S HN 0.313 nan 8.310 nan 0.000 0.529 22 N N 0.434 119.149 118.700 0.025 0.000 2.422 22 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 22 N C 0.147 175.634 175.510 -0.038 0.000 1.080 22 N CA -0.113 52.970 53.050 0.054 0.000 0.893 22 N CB -0.416 38.062 38.487 -0.016 0.000 0.973 22 N HN 0.621 nan 8.380 nan 0.000 0.456 23 Y N 3.135 123.281 120.300 -0.257 0.000 2.603 23 Y HA 0.049 4.599 4.550 -0.000 0.000 0.341 23 Y C -0.228 175.573 175.900 -0.166 0.000 1.272 23 Y CA -0.272 57.615 58.100 -0.355 0.000 1.891 23 Y CB -0.776 37.245 38.460 -0.732 0.000 1.910 23 Y HN 0.249 nan 8.280 nan 0.000 0.432 24 H N 0.996 120.144 119.070 0.129 0.000 2.981 24 H HA 0.675 5.231 4.556 -0.000 0.000 0.327 24 H C 0.176 175.672 175.328 0.280 0.000 1.342 24 H CA -0.647 55.478 56.048 0.128 0.000 1.123 24 H CB 1.241 31.028 29.762 0.042 0.000 1.851 24 H HN 0.531 nan 8.280 nan 0.000 0.531 25 G N 0.611 109.547 108.800 0.227 0.000 2.698 25 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 25 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 25 G C -1.011 173.851 174.900 -0.063 0.000 1.345 25 G CA -0.255 44.873 45.100 0.045 0.000 0.871 25 G HN 0.846 nan 8.290 nan 0.000 0.540 26 K N -0.345 119.888 120.400 -0.278 0.000 2.248 26 K HA 0.494 4.814 4.320 -0.000 0.000 0.281 26 K C -1.079 175.193 176.600 -0.546 0.000 1.054 26 K CA -0.581 55.475 56.287 -0.384 0.000 0.903 26 K CB 0.477 32.654 32.500 -0.538 0.000 1.077 26 K HN 0.421 nan 8.250 nan 0.000 0.474 27 W N 5.110 126.171 121.300 -0.397 0.000 2.362 27 W HA 0.307 4.967 4.660 -0.000 0.000 0.316 27 W C -0.953 175.478 176.519 -0.148 0.000 1.024 27 W CA -0.499 56.721 57.345 -0.209 0.000 1.270 27 W CB 0.597 30.011 29.460 -0.077 0.000 1.273 27 W HN 0.529 nan 8.180 nan 0.000 0.424 28 W N 2.579 124.026 121.300 0.244 0.000 2.210 28 W HA 0.123 4.783 4.660 -0.000 0.000 0.330 28 W C 0.921 177.696 176.519 0.426 0.000 1.334 28 W CA -0.410 57.094 57.345 0.265 0.000 1.227 28 W CB 0.534 29.929 29.460 -0.108 0.000 1.178 28 W HN 0.260 nan 8.180 nan 0.000 0.560 29 E N 2.609 123.278 120.200 0.781 0.000 1.814 29 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 29 E C 0.625 177.625 176.600 0.667 0.000 1.179 29 E CA -0.222 56.556 56.400 0.630 0.000 0.972 29 E CB 0.474 30.487 29.700 0.522 0.000 1.077 29 E HN 0.466 nan 8.360 nan 0.000 0.417 30 V N 3.268 123.530 119.914 0.580 0.000 2.548 30 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 30 V C 0.727 176.960 176.094 0.231 0.000 1.055 30 V CA 1.682 64.303 62.300 0.535 0.000 1.065 30 V CB -0.156 31.945 31.823 0.464 0.000 0.681 30 V HN 0.671 nan 8.190 nan 0.000 0.462 31 A N -0.287 122.584 122.820 0.085 0.000 2.610 31 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 31 A C -0.938 176.644 177.584 -0.003 0.000 1.086 31 A CA -0.586 51.325 52.037 -0.212 0.000 0.677 31 A CB 1.772 20.234 19.000 -0.898 0.000 1.278 31 A HN 0.335 nan 8.150 nan 0.000 0.414 32 K N -0.255 120.124 120.400 -0.035 0.000 2.615 32 K HA 0.527 4.847 4.320 -0.000 0.000 0.291 32 K C -1.680 174.946 176.600 0.043 0.000 1.017 32 K CA -0.859 55.410 56.287 -0.030 0.000 0.882 32 K CB 0.897 33.400 32.500 0.005 0.000 1.522 32 K HN 0.591 nan 8.250 nan 0.000 0.412 33 Y N 1.083 121.231 120.300 -0.254 0.000 2.335 33 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 33 Y C -1.875 173.864 175.900 -0.269 0.000 1.094 33 Y CA -2.294 55.656 58.100 -0.250 0.000 1.253 33 Y CB 1.039 39.311 38.460 -0.313 0.000 1.203 33 Y HN 0.323 nan 8.280 nan 0.000 0.508 34 P HA -0.052 nan 4.420 nan 0.000 0.265 34 P C -1.100 176.070 177.300 -0.218 0.000 1.193 34 P CA 0.284 63.310 63.100 -0.124 0.000 0.765 34 P CB 0.431 32.053 31.700 -0.130 0.000 0.823 35 N N -0.270 118.336 118.700 -0.157 0.000 2.455 35 N HA 0.219 4.959 4.740 -0.000 0.000 0.278 35 N C 0.044 175.504 175.510 -0.084 0.000 1.291 35 N CA -0.701 52.238 53.050 -0.185 0.000 0.780 35 N CB 1.229 39.640 38.487 -0.126 0.000 1.520 35 N HN 0.020 nan 8.380 nan 0.000 0.486 36 S N 0.085 115.750 115.700 -0.058 0.000 2.406 36 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 36 S C 1.820 176.409 174.600 -0.019 0.000 1.020 36 S CA 0.400 58.569 58.200 -0.052 0.000 0.965 36 S CB -0.156 63.037 63.200 -0.011 0.000 0.798 36 S HN 0.430 nan 8.310 nan 0.000 0.488 37 V N 1.784 121.734 119.914 0.059 0.000 2.490 37 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 37 V C 1.667 177.826 176.094 0.108 0.000 1.061 37 V CA 1.525 63.881 62.300 0.094 0.000 1.064 37 V CB -0.430 31.483 31.823 0.150 0.000 0.670 37 V HN 0.514 nan 8.190 nan 0.000 0.461 38 E N -0.059 120.215 120.200 0.124 0.000 2.499 38 E HA 0.077 4.427 4.350 -0.000 0.000 0.199 38 E C 0.425 177.023 176.600 -0.003 0.000 1.016 38 E CA -0.291 56.234 56.400 0.207 0.000 0.933 38 E CB 0.232 30.089 29.700 0.262 0.000 1.050 38 E HN 0.673 nan 8.360 nan 0.000 0.462 39 K N 0.395 120.694 120.400 -0.169 0.000 2.489 39 K HA -0.087 4.233 4.320 -0.000 0.000 0.278 39 K C -0.582 175.708 176.600 -0.517 0.000 1.000 39 K CA 0.013 56.016 56.287 -0.473 0.000 1.012 39 K CB 0.234 32.253 32.500 -0.803 0.000 0.903 39 K HN -0.027 nan 8.250 nan 0.000 0.485 40 Y N -1.240 119.006 120.300 -0.091 0.000 4.897 40 Y HA -0.222 4.328 4.550 -0.000 0.000 0.263 40 Y C 0.850 176.602 175.900 -0.247 0.000 0.945 40 Y CA 1.051 59.084 58.100 -0.111 0.000 1.858 40 Y CB -2.328 36.102 38.460 -0.050 0.000 1.296 40 Y HN 0.946 nan 8.280 nan 0.000 0.490 41 G N 1.217 109.788 108.800 -0.382 0.000 2.483 41 G HA2 0.473 4.433 3.960 -0.000 0.000 0.248 41 G HA3 0.473 4.433 3.960 -0.000 0.000 0.248 41 G C 0.004 174.735 174.900 -0.282 0.000 1.248 41 G CA -0.403 44.212 45.100 -0.808 0.000 0.838 41 G HN 0.209 nan 8.290 nan 0.000 0.566 42 K N 0.097 120.412 120.400 -0.141 0.000 2.350 42 K HA 0.459 4.779 4.320 -0.000 0.000 0.241 42 K C 0.098 176.795 176.600 0.161 0.000 0.994 42 K CA -0.633 55.646 56.287 -0.013 0.000 0.839 42 K CB 2.025 34.508 32.500 -0.029 0.000 1.244 42 K HN 0.587 nan 8.250 nan 0.000 0.443 43 c N 1.851 120.522 118.600 0.118 0.000 4.300 43 c HA -0.122 4.448 4.570 -0.000 0.000 0.304 43 c C 0.783 175.390 174.090 0.863 0.000 1.367 43 c CA 0.330 56.938 56.329 0.464 0.000 2.032 43 c CB -2.131 40.699 42.510 0.534 0.000 1.285 43 c HN 0.940 nan 8.230 nan 0.000 0.737 44 G N 0.881 110.082 108.800 0.668 0.000 2.527 44 G HA2 0.490 4.450 3.960 -0.000 0.000 0.248 44 G HA3 0.490 4.450 3.960 -0.000 0.000 0.248 44 G C -0.561 174.846 174.900 0.845 0.000 1.231 44 G CA 0.298 45.770 45.100 0.621 0.000 0.838 44 G HN 1.754 nan 8.290 nan 0.000 0.570 45 W N -0.505 120.969 121.300 0.290 0.000 3.146 45 W HA 0.726 5.386 4.660 -0.000 0.000 0.319 45 W C -0.737 175.757 176.519 -0.041 0.000 1.258 45 W CA -1.229 56.132 57.345 0.027 0.000 1.189 45 W CB 1.064 30.245 29.460 -0.466 0.000 1.412 45 W HN 0.788 nan 8.180 nan 0.000 0.567 46 A N 1.518 124.289 122.820 -0.082 0.000 2.350 46 A HA 0.740 5.060 4.320 -0.000 0.000 0.324 46 A C -1.343 175.994 177.584 -0.413 0.000 1.118 46 A CA -0.744 51.073 52.037 -0.367 0.000 0.783 46 A CB 1.834 20.497 19.000 -0.563 0.000 1.236 46 A HN 0.727 nan 8.150 nan 0.000 0.457 47 E N 1.366 121.290 120.200 -0.461 0.000 2.241 47 E HA 0.499 4.848 4.350 -0.000 0.000 0.263 47 E C -2.019 174.388 176.600 -0.322 0.000 0.882 47 E CA -0.429 55.788 56.400 -0.305 0.000 0.769 47 E CB 1.048 30.753 29.700 0.008 0.000 1.185 47 E HN 0.569 nan 8.360 nan 0.000 0.415 48 Y N 2.283 122.552 120.300 -0.051 0.000 2.417 48 Y HA 0.288 4.838 4.550 -0.000 0.000 0.336 48 Y C -0.098 175.772 175.900 -0.050 0.000 0.961 48 Y CA -0.939 57.069 58.100 -0.153 0.000 1.215 48 Y CB 1.872 40.087 38.460 -0.408 0.000 1.120 48 Y HN 0.264 nan 8.280 nan 0.000 0.499 49 T N 6.717 121.345 114.554 0.122 0.000 2.853 49 T HA 0.288 4.638 4.350 -0.000 0.000 0.317 49 T C -2.640 172.117 174.700 0.095 0.000 1.059 49 T CA -1.693 60.463 62.100 0.092 0.000 0.954 49 T CB 0.716 69.620 68.868 0.060 0.000 0.994 49 T HN 0.236 nan 8.240 nan 0.000 0.479 50 P HA 0.179 nan 4.420 nan 0.000 0.268 50 P C -0.419 176.946 177.300 0.108 0.000 1.205 50 P CA -0.141 63.032 63.100 0.122 0.000 0.771 50 P CB 0.867 32.630 31.700 0.105 0.000 0.858 51 E N 1.856 122.140 120.200 0.140 0.000 3.666 51 E HA 0.307 4.657 4.350 -0.000 0.000 0.230 51 E C 0.997 177.666 176.600 0.114 0.000 1.235 51 E CA -0.397 56.065 56.400 0.103 0.000 1.096 51 E CB 0.219 29.970 29.700 0.085 0.000 1.287 51 E HN 0.692 nan 8.360 nan 0.000 0.406 52 G N 2.789 111.661 108.800 0.120 0.000 4.011 52 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.348 52 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.348 52 G C 1.313 176.313 174.900 0.166 0.000 1.310 52 G CA 0.866 46.036 45.100 0.118 0.000 1.056 52 G HN 0.342 nan 8.290 nan 0.000 0.728 53 K N 1.507 121.970 120.400 0.105 0.000 2.167 53 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 53 K C 1.600 178.281 176.600 0.134 0.000 1.052 53 K CA 1.374 57.691 56.287 0.050 0.000 0.956 53 K CB -0.096 32.394 32.500 -0.017 0.000 0.735 53 K HN 0.509 nan 8.250 nan 0.000 0.451 54 S N -0.281 115.557 115.700 0.231 0.000 2.801 54 S HA 0.569 5.039 4.470 -0.000 0.000 0.312 54 S C -0.495 174.365 174.600 0.433 0.000 1.112 54 S CA -0.839 57.572 58.200 0.351 0.000 0.943 54 S CB 2.147 65.475 63.200 0.214 0.000 1.269 54 S HN -0.142 nan 8.310 nan 0.000 0.558 55 V N 1.053 121.183 119.914 0.360 0.000 2.808 55 V HA 0.382 4.501 4.120 -0.000 0.000 0.308 55 V C -0.958 175.213 176.094 0.129 0.000 1.099 55 V CA -0.815 61.604 62.300 0.198 0.000 0.920 55 V CB 2.177 34.045 31.823 0.075 0.000 1.014 55 V HN 0.670 nan 8.190 nan 0.000 0.425 56 K N 2.577 123.037 120.400 0.101 0.000 2.276 56 K HA 0.626 4.946 4.320 -0.000 0.000 0.283 56 K C -0.922 175.726 176.600 0.080 0.000 1.044 56 K CA -0.344 55.987 56.287 0.074 0.000 0.944 56 K CB 1.751 34.287 32.500 0.059 0.000 1.012 56 K HN 0.411 nan 8.250 nan 0.000 0.472 57 V N 2.239 122.183 119.914 0.052 0.000 2.435 57 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 57 V C -0.396 175.688 176.094 -0.017 0.000 1.030 57 V CA -0.489 61.853 62.300 0.070 0.000 0.881 57 V CB 1.750 33.595 31.823 0.036 0.000 0.983 57 V HN 0.711 nan 8.190 nan 0.000 0.445 58 S N 4.124 119.779 115.700 -0.075 0.000 2.594 58 S HA 0.527 4.997 4.470 -0.000 0.000 0.296 58 S C -0.683 173.735 174.600 -0.303 0.000 1.124 58 S CA -0.723 57.377 58.200 -0.166 0.000 1.011 58 S CB 1.123 64.285 63.200 -0.062 0.000 1.016 58 S HN 0.862 nan 8.310 nan 0.000 0.485 59 N N 1.986 120.427 118.700 -0.431 0.000 2.407 59 N HA 0.542 5.282 4.740 -0.000 0.000 0.277 59 N C -1.593 173.525 175.510 -0.654 0.000 0.995 59 N CA -0.484 52.295 53.050 -0.452 0.000 0.903 59 N CB 1.385 39.683 38.487 -0.316 0.000 1.218 59 N HN 0.456 nan 8.380 nan 0.000 0.487 60 Y N 0.708 120.595 120.300 -0.688 0.000 2.587 60 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 60 Y C 0.595 176.173 175.900 -0.536 0.000 1.065 60 Y CA -0.762 56.873 58.100 -0.775 0.000 1.126 60 Y CB 1.507 39.014 38.460 -1.588 0.000 1.279 60 Y HN 0.524 nan 8.280 nan 0.000 0.489 61 H N -2.593 116.452 119.070 -0.041 0.000 2.918 61 H HA 0.823 5.379 4.556 -0.000 0.000 0.303 61 H C -2.221 173.279 175.328 0.287 0.000 1.380 61 H CA -1.303 54.822 56.048 0.129 0.000 1.134 61 H CB 1.221 31.067 29.762 0.140 0.000 1.842 61 H HN 0.407 nan 8.280 nan 0.000 0.533 62 V N 1.814 122.069 119.914 0.568 0.000 2.540 62 V HA 0.394 4.513 4.120 -0.000 0.000 0.302 62 V C -0.187 176.079 176.094 0.286 0.000 1.035 62 V CA -0.614 61.959 62.300 0.455 0.000 0.873 62 V CB 1.521 33.566 31.823 0.370 0.000 0.992 62 V HN 0.514 nan 8.190 nan 0.000 0.428 63 I N 4.175 124.968 120.570 0.372 0.000 2.439 63 I HA 0.483 4.652 4.170 -0.000 0.000 0.285 63 I C -0.021 176.238 176.117 0.236 0.000 1.021 63 I CA -0.665 60.758 61.300 0.206 0.000 1.091 63 I CB 1.236 39.422 38.000 0.310 0.000 1.242 63 I HN 0.725 nan 8.210 nan 0.000 0.439 64 H N 4.991 124.164 119.070 0.172 0.000 2.506 64 H HA -0.197 4.359 4.556 -0.000 0.000 0.323 64 H C 1.331 176.738 175.328 0.132 0.000 1.076 64 H CA 1.030 57.156 56.048 0.130 0.000 1.108 64 H CB -0.912 28.913 29.762 0.105 0.000 1.569 64 H HN 1.162 nan 8.280 nan 0.000 0.399 65 G N -0.073 108.828 108.800 0.167 0.000 2.184 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 65 G C 0.326 175.313 174.900 0.146 0.000 0.975 65 G CA 0.787 45.975 45.100 0.146 0.000 0.642 65 G HN 0.670 nan 8.290 nan 0.000 0.536 66 K N 0.684 121.189 120.400 0.176 0.000 2.221 66 K HA 0.561 4.880 4.320 -0.000 0.000 0.258 66 K C -0.497 176.182 176.600 0.132 0.000 0.944 66 K CA -0.679 55.663 56.287 0.092 0.000 0.823 66 K CB 1.151 33.660 32.500 0.013 0.000 1.113 66 K HN 0.203 nan 8.250 nan 0.000 0.431 67 E N 2.968 123.210 120.200 0.071 0.000 2.216 67 E HA 0.225 4.575 4.350 -0.000 0.000 0.279 67 E C -1.483 175.177 176.600 0.100 0.000 0.997 67 E CA -0.613 55.922 56.400 0.226 0.000 0.817 67 E CB 0.736 30.602 29.700 0.276 0.000 1.096 67 E HN 0.413 nan 8.360 nan 0.000 0.393 68 Y N 2.933 123.377 120.300 0.239 0.000 2.536 68 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 68 Y C -0.444 175.422 175.900 -0.057 0.000 1.000 68 Y CA -0.918 57.219 58.100 0.060 0.000 1.051 68 Y CB 1.399 39.827 38.460 -0.053 0.000 1.259 68 Y HN 0.435 nan 8.280 nan 0.000 0.468 69 F N 0.399 120.235 119.950 -0.190 0.000 2.693 69 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 69 F C -2.107 173.469 175.800 -0.373 0.000 1.129 69 F CA -1.544 56.153 58.000 -0.505 0.000 0.948 69 F CB 1.191 39.587 39.000 -1.007 0.000 1.315 69 F HN 0.446 nan 8.300 nan 0.000 0.447 70 I N 1.131 121.499 120.570 -0.337 0.000 2.740 70 I HA 0.536 4.706 4.170 -0.000 0.000 0.303 70 I C -1.277 174.754 176.117 -0.144 0.000 1.044 70 I CA -0.564 60.552 61.300 -0.307 0.000 1.064 70 I CB 2.227 40.047 38.000 -0.301 0.000 1.249 70 I HN 0.827 nan 8.210 nan 0.000 0.433 71 E N 4.015 124.152 120.200 -0.104 0.000 2.212 71 E HA 0.669 5.018 4.350 -0.000 0.000 0.268 71 E C -0.679 175.878 176.600 -0.071 0.000 0.902 71 E CA -0.801 55.573 56.400 -0.044 0.000 0.779 71 E CB 2.309 32.034 29.700 0.042 0.000 1.172 71 E HN 0.806 nan 8.360 nan 0.000 0.409 72 G N 0.640 109.412 108.800 -0.047 0.000 2.815 72 G HA2 0.585 4.545 3.960 -0.000 0.000 0.305 72 G HA3 0.585 4.545 3.960 -0.000 0.000 0.305 72 G C -1.102 173.790 174.900 -0.015 0.000 1.277 72 G CA -0.342 44.733 45.100 -0.042 0.000 0.795 72 G HN 0.348 nan 8.290 nan 0.000 0.528 73 T N -0.387 114.158 114.554 -0.015 0.000 2.933 73 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 73 T C -0.690 173.975 174.700 -0.057 0.000 1.092 73 T CA 0.163 62.287 62.100 0.040 0.000 1.008 73 T CB 1.703 70.662 68.868 0.152 0.000 1.102 73 T HN 1.317 nan 8.240 nan 0.000 0.469 74 A N 2.522 125.322 122.820 -0.033 0.000 2.401 74 A HA 0.978 5.298 4.320 -0.000 0.000 0.310 74 A C -1.726 176.012 177.584 0.256 0.000 1.075 74 A CA -0.860 51.052 52.037 -0.209 0.000 0.746 74 A CB 1.070 19.813 19.000 -0.428 0.000 1.277 74 A HN 0.922 nan 8.150 nan 0.000 0.425 75 Y N -1.454 118.964 120.300 0.197 0.000 2.624 75 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 75 Y C -3.287 172.539 175.900 -0.123 0.000 1.155 75 Y CA -2.898 55.215 58.100 0.021 0.000 1.046 75 Y CB 0.683 39.130 38.460 -0.021 0.000 1.316 75 Y HN 0.401 nan 8.280 nan 0.000 0.457 76 P HA 0.103 nan 4.420 nan 0.000 0.271 76 P C 0.698 177.908 177.300 -0.150 0.000 1.216 76 P CA -0.260 62.661 63.100 -0.298 0.000 0.776 76 P CB 1.509 32.946 31.700 -0.440 0.000 0.881 77 V N 1.941 121.662 119.914 -0.321 0.000 2.427 77 V HA -0.063 4.056 4.120 -0.000 0.000 0.248 77 V C 1.585 177.595 176.094 -0.140 0.000 1.051 77 V CA 2.737 64.768 62.300 -0.449 0.000 1.048 77 V CB -1.079 30.325 31.823 -0.698 0.000 0.666 77 V HN 0.866 nan 8.190 nan 0.000 0.456 78 G N -1.876 106.842 108.800 -0.136 0.000 3.193 78 G HA2 0.121 4.081 3.960 -0.000 0.000 0.186 78 G HA3 0.121 4.081 3.960 -0.000 0.000 0.186 78 G C -0.649 174.195 174.900 -0.093 0.000 1.536 78 G CA 0.036 45.088 45.100 -0.080 0.000 0.943 78 G HN 0.231 nan 8.290 nan 0.000 0.781 79 D N 1.832 122.187 120.400 -0.075 0.000 2.450 79 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 79 D C 1.191 177.455 176.300 -0.060 0.000 1.162 79 D CA 0.353 54.317 54.000 -0.060 0.000 0.879 79 D CB 1.027 41.807 40.800 -0.034 0.000 1.163 79 D HN 0.301 nan 8.370 nan 0.000 0.472 85 I N 1.456 122.063 120.570 0.061 0.000 2.359 85 I HA 0.205 4.375 4.170 -0.000 0.000 0.294 85 I C 1.009 177.074 176.117 -0.087 0.000 0.987 85 I CA -0.318 60.978 61.300 -0.007 0.000 1.225 85 I CB 1.640 39.612 38.000 -0.046 0.000 1.366 85 I HN 0.134 nan 8.210 nan 0.000 0.466 86 G N 6.271 114.980 108.800 -0.153 0.000 3.263 86 G HA2 0.058 4.018 3.960 -0.000 0.000 0.246 86 G HA3 0.058 4.018 3.960 -0.000 0.000 0.246 86 G C 0.245 174.940 174.900 -0.343 0.000 0.982 86 G CA 0.008 44.882 45.100 -0.377 0.000 1.897 86 G HN 0.516 nan 8.290 nan 0.000 0.624 87 K N 0.805 121.032 120.400 -0.289 0.000 2.559 87 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 87 K C -0.839 175.593 176.600 -0.280 0.000 0.958 87 K CA -0.487 55.641 56.287 -0.265 0.000 0.901 87 K CB 1.676 34.033 32.500 -0.239 0.000 1.124 87 K HN 0.148 nan 8.250 nan 0.000 0.437 88 I N 3.295 123.744 120.570 -0.202 0.000 2.436 88 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 88 I C -0.665 175.418 176.117 -0.058 0.000 1.010 88 I CA -1.134 60.100 61.300 -0.111 0.000 1.098 88 I CB 1.018 39.031 38.000 0.022 0.000 1.266 88 I HN 0.370 nan 8.210 nan 0.000 0.434 89 Y N 4.614 124.821 120.300 -0.154 0.000 2.425 89 Y HA 0.184 4.734 4.550 -0.000 0.000 0.331 89 Y C 0.531 176.268 175.900 -0.270 0.000 1.157 89 Y CA 0.124 58.072 58.100 -0.252 0.000 1.372 89 Y CB 0.200 38.315 38.460 -0.574 0.000 1.253 89 Y HN 0.392 nan 8.280 nan 0.000 0.536 90 H N 3.247 122.252 119.070 -0.109 0.000 2.685 90 H HA 0.180 4.735 4.556 -0.000 0.000 0.307 90 H C -0.484 174.750 175.328 -0.157 0.000 1.017 90 H CA -0.854 55.084 56.048 -0.183 0.000 1.237 90 H CB 1.326 30.945 29.762 -0.238 0.000 1.409 90 H HN 0.498 nan 8.280 nan 0.000 0.488 91 K N 5.748 126.086 120.400 -0.104 0.000 2.292 91 K HA 0.306 4.626 4.320 -0.000 0.000 0.290 91 K C -1.031 175.554 176.600 -0.025 0.000 1.083 91 K CA -0.212 56.053 56.287 -0.036 0.000 0.918 91 K CB 0.071 32.601 32.500 0.049 0.000 1.089 91 K HN 0.484 nan 8.250 nan 0.000 0.473 92 L N 2.647 123.857 121.223 -0.022 0.000 2.354 92 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 92 L C -0.485 176.350 176.870 -0.059 0.000 1.008 92 L CA -1.014 53.793 54.840 -0.055 0.000 0.819 92 L CB 2.624 44.694 42.059 0.019 0.000 1.339 92 L HN 0.497 nan 8.230 nan 0.000 0.420 93 T N 0.376 114.815 114.554 -0.191 0.000 2.792 93 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 93 T C -1.335 173.162 174.700 -0.340 0.000 0.990 93 T CA -0.422 61.587 62.100 -0.151 0.000 0.960 93 T CB 0.786 69.575 68.868 -0.131 0.000 0.939 93 T HN 0.187 nan 8.240 nan 0.000 0.439 94 Y N 0.184 120.462 120.300 -0.036 0.000 2.442 94 Y HA 0.510 5.060 4.550 -0.000 0.000 0.344 94 Y C 1.063 176.958 175.900 -0.009 0.000 0.976 94 Y CA -0.533 57.552 58.100 -0.024 0.000 1.040 94 Y CB 2.135 40.588 38.460 -0.013 0.000 1.228 94 Y HN 0.908 nan 8.280 nan 0.000 0.451 95 G N 1.559 110.431 108.800 0.120 0.000 2.283 95 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.280 95 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.280 95 G C 1.085 176.012 174.900 0.045 0.000 1.029 95 G CA 0.841 45.989 45.100 0.080 0.000 0.840 95 G HN 1.908 nan 8.290 nan 0.000 0.505 96 G N -3.306 105.504 108.800 0.018 0.000 2.179 96 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.260 96 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.260 96 G C 0.409 175.316 174.900 0.012 0.000 0.977 96 G CA 0.662 45.764 45.100 0.004 0.000 0.641 96 G HN 1.698 nan 8.290 nan 0.000 0.533 97 V N 1.516 121.450 119.914 0.033 0.000 2.435 97 V HA 0.623 4.743 4.120 -0.000 0.000 0.290 97 V C 0.462 176.578 176.094 0.037 0.000 1.030 97 V CA -0.142 62.179 62.300 0.036 0.000 0.881 97 V CB 1.744 33.598 31.823 0.051 0.000 0.983 97 V HN 0.246 nan 8.190 nan 0.000 0.445 98 T N 5.940 120.504 114.554 0.016 0.000 2.744 98 T HA 0.489 4.838 4.350 -0.000 0.000 0.291 98 T C -0.270 174.437 174.700 0.012 0.000 0.957 98 T CA -0.545 61.559 62.100 0.006 0.000 1.002 98 T CB 0.544 69.406 68.868 -0.010 0.000 0.919 98 T HN 0.603 nan 8.240 nan 0.000 0.468 99 K N 2.278 122.689 120.400 0.018 0.000 2.375 99 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 99 K C -0.531 176.053 176.600 -0.028 0.000 0.942 99 K CA -0.870 55.421 56.287 0.008 0.000 0.806 99 K CB 2.337 34.862 32.500 0.042 0.000 1.227 99 K HN 0.498 nan 8.250 nan 0.000 0.430 100 E N 2.251 122.404 120.200 -0.078 0.000 1.998 100 E HA 0.108 4.457 4.350 -0.000 0.000 0.257 100 E C -0.867 175.750 176.600 0.029 0.000 1.038 100 E CA -0.452 55.849 56.400 -0.166 0.000 0.869 100 E CB 0.267 29.624 29.700 -0.572 0.000 1.135 100 E HN 0.295 nan 8.360 nan 0.000 0.430 101 N N 2.007 120.742 118.700 0.058 0.000 2.475 101 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 101 N C -0.178 175.461 175.510 0.214 0.000 1.169 101 N CA -0.063 53.036 53.050 0.082 0.000 0.947 101 N CB 1.715 40.024 38.487 -0.297 0.000 1.061 101 N HN 0.217 nan 8.380 nan 0.000 0.466 102 V N 3.127 123.214 119.914 0.289 0.000 2.455 102 V HA 0.336 4.456 4.120 -0.000 0.000 0.273 102 V C -0.620 175.598 176.094 0.206 0.000 1.045 102 V CA -0.546 61.867 62.300 0.189 0.000 0.976 102 V CB -0.092 31.762 31.823 0.053 0.000 0.993 102 V HN 0.444 nan 8.190 nan 0.000 0.475 103 F N 7.485 127.415 119.950 -0.034 0.000 2.385 103 F HA 0.550 5.077 4.527 -0.000 0.000 0.360 103 F C 0.249 175.994 175.800 -0.091 0.000 1.122 103 F CA -0.731 57.230 58.000 -0.065 0.000 1.090 103 F CB 0.960 39.835 39.000 -0.210 0.000 1.150 103 F HN 0.627 nan 8.300 nan 0.000 0.472 104 N N 5.827 124.235 118.700 -0.487 0.000 2.426 104 N HA 0.248 4.988 4.740 -0.000 0.000 0.275 104 N C -1.135 173.989 175.510 -0.644 0.000 1.019 104 N CA -0.476 52.329 53.050 -0.409 0.000 0.941 104 N CB 2.319 40.722 38.487 -0.141 0.000 1.123 104 N HN 0.292 nan 8.380 nan 0.000 0.486 105 V N 4.086 123.667 119.914 -0.556 0.000 2.372 105 V HA 0.092 4.212 4.120 -0.000 0.000 0.261 105 V C 1.583 177.488 176.094 -0.316 0.000 1.055 105 V CA -0.127 61.880 62.300 -0.489 0.000 0.930 105 V CB 0.458 31.977 31.823 -0.508 0.000 1.031 105 V HN 0.620 nan 8.190 nan 0.000 0.479 106 L N 3.085 124.129 121.223 -0.298 0.000 2.375 106 L HA 0.235 4.575 4.340 -0.000 0.000 0.215 106 L C 0.964 177.567 176.870 -0.446 0.000 1.108 106 L CA 0.800 55.456 54.840 -0.306 0.000 0.830 106 L CB 0.353 42.245 42.059 -0.278 0.000 0.959 106 L HN 0.718 nan 8.230 nan 0.000 0.457 107 S N -1.425 114.052 115.700 -0.371 0.000 2.556 107 S HA 0.507 4.977 4.470 -0.000 0.000 0.280 107 S C -0.908 173.585 174.600 -0.178 0.000 1.141 107 S CA -0.386 57.635 58.200 -0.298 0.000 0.883 107 S CB 1.916 64.786 63.200 -0.551 0.000 1.103 107 S HN 0.029 nan 8.310 nan 0.000 0.453 108 T N 1.505 115.899 114.554 -0.266 0.000 2.907 108 T HA 0.407 4.756 4.350 -0.000 0.000 0.344 108 T C -1.349 173.087 174.700 -0.441 0.000 1.675 108 T CA -0.071 61.670 62.100 -0.598 0.000 1.076 108 T CB 1.217 69.965 68.868 -0.199 0.000 1.483 108 T HN 0.753 nan 8.240 nan 0.000 0.487 109 D N 1.973 122.049 120.400 -0.540 0.000 2.369 109 D HA 0.169 4.809 4.640 -0.000 0.000 0.211 109 D C 0.633 176.894 176.300 -0.065 0.000 1.077 109 D CA -0.178 53.741 54.000 -0.135 0.000 0.842 109 D CB -0.153 40.682 40.800 0.059 0.000 0.947 109 D HN 0.600 nan 8.370 nan 0.000 0.509 110 N N 0.583 119.226 118.700 -0.096 0.000 2.708 110 N HA -0.219 4.520 4.740 -0.000 0.000 0.251 110 N C 0.639 176.159 175.510 0.017 0.000 1.123 110 N CA 1.575 54.586 53.050 -0.064 0.000 0.739 110 N CB -0.817 37.607 38.487 -0.105 0.000 1.113 110 N HN 0.707 nan 8.380 nan 0.000 0.561 111 K N -2.376 118.065 120.400 0.069 0.000 2.826 111 K HA 0.191 4.510 4.320 -0.000 0.000 0.195 111 K C 1.077 177.738 176.600 0.103 0.000 1.516 111 K CA -0.023 56.315 56.287 0.085 0.000 1.213 111 K CB 0.234 32.762 32.500 0.046 0.000 1.762 111 K HN 0.013 nan 8.250 nan 0.000 0.583 112 N N -0.415 118.383 118.700 0.162 0.000 2.460 112 N HA 0.112 4.852 4.740 -0.000 0.000 0.193 112 N C -0.633 175.117 175.510 0.401 0.000 1.080 112 N CA -0.099 53.053 53.050 0.169 0.000 0.869 112 N CB 0.598 39.207 38.487 0.204 0.000 1.201 112 N HN 0.189 nan 8.380 nan 0.000 0.457 113 Y N -0.303 120.230 120.300 0.389 0.000 2.581 113 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 113 Y C -1.676 174.471 175.900 0.412 0.000 1.036 113 Y CA -1.219 57.161 58.100 0.467 0.000 1.042 113 Y CB 1.250 39.889 38.460 0.298 0.000 1.289 113 Y HN -0.264 nan 8.280 nan 0.000 0.471 114 I N 4.005 124.787 120.570 0.354 0.000 2.571 114 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 114 I C -1.313 174.991 176.117 0.311 0.000 1.115 114 I CA -0.665 60.710 61.300 0.124 0.000 1.045 114 I CB 2.162 40.148 38.000 -0.022 0.000 1.238 114 I HN 0.608 nan 8.210 nan 0.000 0.424 115 I N 5.511 126.211 120.570 0.216 0.000 2.355 115 I HA 0.599 4.769 4.170 -0.000 0.000 0.288 115 I C 0.338 176.471 176.117 0.027 0.000 0.999 115 I CA -0.230 61.184 61.300 0.190 0.000 1.163 115 I CB 1.684 39.778 38.000 0.157 0.000 1.316 115 I HN 0.605 nan 8.210 nan 0.000 0.454 116 G N 4.702 113.571 108.800 0.115 0.000 2.533 116 G HA2 0.604 4.563 3.960 -0.000 0.000 0.304 116 G HA3 0.604 4.563 3.960 -0.000 0.000 0.304 116 G C -2.243 172.673 174.900 0.027 0.000 1.263 116 G CA -0.446 44.502 45.100 -0.253 0.000 0.964 116 G HN 0.385 nan 8.290 nan 0.000 0.479 117 Y N 0.986 121.075 120.300 -0.351 0.000 2.457 117 Y HA 0.669 5.219 4.550 -0.000 0.000 0.343 117 Y C -1.950 174.005 175.900 0.090 0.000 0.994 117 Y CA -1.650 56.403 58.100 -0.077 0.000 1.031 117 Y CB 2.182 40.565 38.460 -0.129 0.000 1.246 117 Y HN 0.661 nan 8.280 nan 0.000 0.449 118 Y N 5.983 126.003 120.300 -0.468 0.000 2.406 118 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 118 Y C -1.587 173.897 175.900 -0.693 0.000 0.975 118 Y CA -1.703 56.130 58.100 -0.444 0.000 1.056 118 Y CB 1.321 39.753 38.460 -0.045 0.000 1.210 118 Y HN 0.949 nan 8.280 nan 0.000 0.448 119 c N 7.814 125.674 118.600 -1.232 0.000 2.322 119 c HA 0.598 5.168 4.570 -0.000 0.000 0.324 119 c C -0.825 172.780 174.090 -0.809 0.000 1.284 119 c CA -0.798 55.050 56.329 -0.802 0.000 1.606 119 c CB -0.342 41.937 42.510 -0.385 0.000 2.251 119 c HN 0.963 nan 8.230 nan 0.000 0.502 120 K N 5.212 125.378 120.400 -0.391 0.000 2.292 120 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 120 K C -1.275 175.430 176.600 0.175 0.000 1.062 120 K CA -0.376 55.846 56.287 -0.108 0.000 0.916 120 K CB 0.490 33.086 32.500 0.160 0.000 1.166 120 K HN 0.783 nan 8.250 nan 0.000 0.458 121 Y N 3.044 123.373 120.300 0.047 0.000 2.299 121 Y HA 0.171 4.721 4.550 -0.000 0.000 0.326 121 Y C -0.379 175.581 175.900 0.099 0.000 1.164 121 Y CA -0.481 57.682 58.100 0.106 0.000 1.234 121 Y CB 1.117 39.616 38.460 0.066 0.000 1.219 121 Y HN 0.582 nan 8.280 nan 0.000 0.497 122 D N 5.903 125.964 120.400 -0.565 0.000 2.454 122 D HA 0.048 4.688 4.640 -0.000 0.000 0.225 122 D C 0.731 176.538 176.300 -0.821 0.000 1.081 122 D CA -0.141 53.570 54.000 -0.481 0.000 0.864 122 D CB 0.855 41.491 40.800 -0.272 0.000 1.040 122 D HN 0.860 nan 8.370 nan 0.000 0.517 123 E N 2.724 122.601 120.200 -0.538 0.000 2.118 123 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 123 E C 0.278 176.795 176.600 -0.137 0.000 0.992 123 E CA 0.969 57.222 56.400 -0.245 0.000 0.804 123 E CB 0.165 29.884 29.700 0.032 0.000 0.741 123 E HN 0.406 nan 8.360 nan 0.000 0.458 124 D N 1.418 121.740 120.400 -0.131 0.000 2.149 124 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 124 D C 1.401 177.651 176.300 -0.083 0.000 0.972 124 D CA 0.989 54.944 54.000 -0.076 0.000 0.835 124 D CB 0.035 40.796 40.800 -0.064 0.000 0.966 124 D HN 0.296 nan 8.370 nan 0.000 0.476 125 K N 0.480 120.800 120.400 -0.133 0.000 2.372 125 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 125 K C 0.001 176.548 176.600 -0.088 0.000 1.022 125 K CA -0.195 56.028 56.287 -0.106 0.000 1.125 125 K CB 0.804 33.231 32.500 -0.121 0.000 0.855 125 K HN -0.056 nan 8.250 nan 0.000 0.524 126 K N 1.016 121.350 120.400 -0.110 0.000 3.177 126 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 126 K C 0.116 176.770 176.600 0.091 0.000 0.937 126 K CA 0.476 56.778 56.287 0.025 0.000 0.702 126 K CB -1.397 31.171 32.500 0.112 0.000 1.365 126 K HN 0.489 nan 8.250 nan 0.000 0.466 127 G N 0.072 108.847 108.800 -0.041 0.000 2.733 127 G HA2 0.660 4.620 3.960 -0.000 0.000 0.288 127 G HA3 0.660 4.620 3.960 -0.000 0.000 0.288 127 G C -1.219 173.764 174.900 0.138 0.000 1.373 127 G CA -0.739 44.400 45.100 0.064 0.000 0.895 127 G HN 0.342 nan 8.290 nan 0.000 0.479 128 H N -1.487 117.701 119.070 0.196 0.000 2.961 128 H HA 0.569 5.125 4.556 -0.000 0.000 0.371 128 H C -1.537 173.919 175.328 0.214 0.000 1.190 128 H CA -0.753 55.429 56.048 0.224 0.000 1.138 128 H CB 2.009 31.952 29.762 0.302 0.000 1.816 128 H HN 0.542 nan 8.280 nan 0.000 0.551 129 Q N 1.550 121.518 119.800 0.280 0.000 2.256 129 Q HA 0.242 4.582 4.340 -0.000 0.000 0.257 129 Q C -1.292 174.823 176.000 0.192 0.000 0.936 129 Q CA -0.823 55.048 55.803 0.114 0.000 0.903 129 Q CB 1.317 30.087 28.738 0.053 0.000 1.263 129 Q HN 0.547 nan 8.270 nan 0.000 0.440 130 D N 3.094 123.544 120.400 0.084 0.000 2.193 130 D HA 0.339 4.979 4.640 -0.000 0.000 0.244 130 D C -1.239 175.065 176.300 0.007 0.000 1.064 130 D CA 0.067 54.236 54.000 0.282 0.000 0.845 130 D CB 0.677 41.813 40.800 0.560 0.000 1.148 130 D HN 0.316 nan 8.370 nan 0.000 0.464 131 F N 1.103 120.970 119.950 -0.138 0.000 2.449 131 F HA 0.455 4.982 4.527 -0.000 0.000 0.342 131 F C 0.033 175.463 175.800 -0.615 0.000 1.127 131 F CA -0.878 56.883 58.000 -0.399 0.000 0.975 131 F CB 1.578 40.371 39.000 -0.346 0.000 1.146 131 F HN -0.075 nan 8.300 nan 0.000 0.444 132 V N 2.808 122.268 119.914 -0.758 0.000 2.789 132 V HA 0.462 4.581 4.120 -0.000 0.000 0.311 132 V C -1.123 174.585 176.094 -0.643 0.000 1.073 132 V CA -1.039 60.888 62.300 -0.623 0.000 0.921 132 V CB 2.460 33.743 31.823 -0.901 0.000 1.009 132 V HN 0.673 nan 8.190 nan 0.000 0.426 133 W N 2.371 123.752 121.300 0.135 0.000 2.915 133 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 133 W C -1.173 175.456 176.519 0.183 0.000 1.102 133 W CA -0.724 56.726 57.345 0.174 0.000 1.224 133 W CB 2.235 31.837 29.460 0.236 0.000 1.416 133 W HN 0.259 nan 8.180 nan 0.000 0.503 134 V N 5.032 125.168 119.914 0.371 0.000 2.311 134 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 134 V C 0.074 176.427 176.094 0.432 0.000 1.022 134 V CA -0.527 61.982 62.300 0.348 0.000 0.830 134 V CB 0.781 32.737 31.823 0.221 0.000 1.012 134 V HN 0.297 nan 8.190 nan 0.000 0.452 135 L N 3.790 125.302 121.223 0.482 0.000 2.322 135 L HA 0.780 5.120 4.340 -0.000 0.000 0.279 135 L C 0.172 177.462 176.870 0.700 0.000 1.036 135 L CA -0.075 55.096 54.840 0.552 0.000 0.807 135 L CB 1.890 44.218 42.059 0.448 0.000 1.226 135 L HN 0.657 nan 8.230 nan 0.000 0.433 136 S N 0.935 117.057 115.700 0.704 0.000 2.536 136 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 136 S C 0.344 175.104 174.600 0.266 0.000 1.134 136 S CA -0.758 57.768 58.200 0.544 0.000 0.897 136 S CB 1.800 65.243 63.200 0.405 0.000 1.094 136 S HN 0.686 nan 8.310 nan 0.000 0.473 137 R N 1.222 121.637 120.500 -0.143 0.000 2.316 137 R HA 0.083 4.423 4.340 -0.000 0.000 0.202 137 R C 0.321 176.655 176.300 0.058 0.000 1.029 137 R CA 0.700 56.591 56.100 -0.349 0.000 1.018 137 R CB -0.052 29.896 30.300 -0.586 0.000 0.888 137 R HN 0.666 nan 8.270 nan 0.000 0.471 138 S N -0.965 114.819 115.700 0.139 0.000 2.542 138 S HA 0.332 4.802 4.470 -0.000 0.000 0.293 138 S C 0.244 174.781 174.600 -0.106 0.000 1.089 138 S CA -1.083 57.142 58.200 0.042 0.000 0.961 138 S CB 2.612 65.802 63.200 -0.017 0.000 1.062 138 S HN -0.090 nan 8.310 nan 0.000 0.483 139 K N 0.389 120.439 120.400 -0.583 0.000 2.280 139 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 139 K C -0.104 176.375 176.600 -0.201 0.000 1.047 139 K CA 0.963 56.722 56.287 -0.879 0.000 0.942 139 K CB -0.229 31.524 32.500 -1.244 0.000 0.739 139 K HN 0.545 nan 8.250 nan 0.000 0.457 140 V N 1.733 121.593 119.914 -0.091 0.000 2.588 140 V HA 0.253 4.372 4.120 -0.000 0.000 0.304 140 V C -0.364 175.768 176.094 0.063 0.000 1.042 140 V CA -1.001 61.322 62.300 0.039 0.000 0.877 140 V CB 1.793 33.621 31.823 0.009 0.000 0.996 140 V HN 0.040 nan 8.190 nan 0.000 0.425 141 L N 3.769 125.060 121.223 0.113 0.000 2.410 141 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 141 L C 0.489 177.394 176.870 0.058 0.000 1.144 141 L CA 0.825 55.724 54.840 0.098 0.000 0.863 141 L CB 0.712 42.842 42.059 0.118 0.000 1.140 141 L HN 0.730 nan 8.230 nan 0.000 0.463 142 T N 1.661 116.245 114.554 0.050 0.000 2.896 142 T HA 0.653 5.003 4.350 -0.000 0.000 0.297 142 T C 0.392 175.117 174.700 0.040 0.000 1.108 142 T CA 0.307 62.428 62.100 0.034 0.000 1.004 142 T CB 1.906 70.788 68.868 0.023 0.000 1.159 142 T HN 0.979 nan 8.240 nan 0.000 0.499 143 G N 1.836 110.655 108.800 0.032 0.000 2.596 143 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 143 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 143 G C 0.802 175.728 174.900 0.043 0.000 1.240 143 G CA 1.004 46.126 45.100 0.035 0.000 0.985 143 G HN 0.783 nan 8.290 nan 0.000 0.555 144 E N 0.447 120.681 120.200 0.057 0.000 2.153 144 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 144 E C 3.034 179.681 176.600 0.078 0.000 0.988 144 E CA 1.255 57.697 56.400 0.070 0.000 0.811 144 E CB -0.290 29.462 29.700 0.087 0.000 0.746 144 E HN 0.691 nan 8.360 nan 0.000 0.466 145 A N 1.861 124.740 122.820 0.098 0.000 1.883 145 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 145 A C 2.071 179.615 177.584 -0.067 0.000 1.186 145 A CA 1.884 53.969 52.037 0.080 0.000 0.624 145 A CB -0.451 18.646 19.000 0.161 0.000 0.822 145 A HN 0.098 nan 8.150 nan 0.000 0.444 146 K N -0.962 119.437 120.400 -0.002 0.000 2.097 146 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 146 K C 1.962 178.550 176.600 -0.020 0.000 1.049 146 K CA 1.901 58.183 56.287 -0.007 0.000 0.933 146 K CB -0.316 32.197 32.500 0.021 0.000 0.717 146 K HN 0.494 nan 8.250 nan 0.000 0.442 147 T N 0.634 115.186 114.554 -0.004 0.000 2.777 147 T HA -0.074 4.275 4.350 -0.000 0.000 0.266 147 T C 1.933 176.633 174.700 0.000 0.000 1.040 147 T CA 1.185 63.290 62.100 0.008 0.000 1.141 147 T CB -0.318 68.566 68.868 0.026 0.000 0.868 147 T HN 0.390 nan 8.240 nan 0.000 0.444 148 A N 1.255 124.064 122.820 -0.018 0.000 1.883 148 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 148 A C 2.610 180.143 177.584 -0.085 0.000 1.186 148 A CA 1.511 53.545 52.037 -0.004 0.000 0.624 148 A CB -1.154 17.878 19.000 0.053 0.000 0.822 148 A HN 0.339 nan 8.150 nan 0.000 0.444 149 V N 0.102 119.834 119.914 -0.303 0.000 2.255 149 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 149 V C 2.451 178.560 176.094 0.025 0.000 1.051 149 V CA 2.309 64.489 62.300 -0.200 0.000 1.018 149 V CB -0.931 30.758 31.823 -0.223 0.000 0.641 149 V HN 0.617 nan 8.190 nan 0.000 0.445 150 E N 0.309 120.519 120.200 0.016 0.000 2.065 150 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 150 E C 2.083 178.706 176.600 0.037 0.000 1.016 150 E CA 2.026 58.450 56.400 0.040 0.000 0.818 150 E CB -0.328 29.387 29.700 0.025 0.000 0.749 150 E HN 0.722 nan 8.360 nan 0.000 0.453 151 N N -0.568 118.157 118.700 0.043 0.000 2.142 151 N HA -0.177 4.562 4.740 -0.000 0.000 0.186 151 N C 1.844 177.376 175.510 0.036 0.000 1.023 151 N CA 0.788 53.862 53.050 0.041 0.000 0.852 151 N CB -0.183 38.341 38.487 0.061 0.000 0.998 151 N HN 0.178 nan 8.380 nan 0.000 0.424 152 Y N 1.439 121.758 120.300 0.031 0.000 2.145 152 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 152 Y C 1.993 177.915 175.900 0.037 0.000 1.145 152 Y CA 1.062 59.190 58.100 0.047 0.000 1.148 152 Y CB -0.168 38.341 38.460 0.083 0.000 0.981 152 Y HN -0.021 nan 8.280 nan 0.000 0.507 153 L N 1.056 122.214 121.223 -0.108 0.000 2.079 153 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 153 L C 2.480 179.244 176.870 -0.176 0.000 1.081 153 L CA 1.930 56.696 54.840 -0.124 0.000 0.752 153 L CB -1.407 40.681 42.059 0.049 0.000 0.896 153 L HN 0.617 nan 8.230 nan 0.000 0.433 154 I N -4.213 116.282 120.570 -0.125 0.000 2.617 154 I HA 0.038 4.208 4.170 -0.000 0.000 0.256 154 I C 2.053 178.092 176.117 -0.129 0.000 1.167 154 I CA 1.287 62.531 61.300 -0.093 0.000 1.469 154 I CB -0.870 37.105 38.000 -0.040 0.000 1.098 154 I HN 0.153 nan 8.210 nan 0.000 0.436 155 G N 0.694 109.376 108.800 -0.197 0.000 2.603 155 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 155 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 155 G C 0.830 175.575 174.900 -0.258 0.000 1.140 155 G CA 0.281 45.269 45.100 -0.186 0.000 0.800 155 G HN 0.395 nan 8.290 nan 0.000 0.533 156 S N 1.762 117.186 115.700 -0.460 0.000 2.575 156 S HA 0.164 4.634 4.470 -0.000 0.000 0.295 156 S C -0.336 174.143 174.600 -0.203 0.000 1.267 156 S CA -0.681 57.238 58.200 -0.469 0.000 1.074 156 S CB 1.210 64.042 63.200 -0.614 0.000 0.829 156 S HN 0.164 nan 8.310 nan 0.000 0.497 157 P HA 0.037 nan 4.420 nan 0.000 0.229 157 P C 0.968 178.200 177.300 -0.113 0.000 1.160 157 P CA 0.474 63.515 63.100 -0.100 0.000 0.777 157 P CB 0.128 31.782 31.700 -0.076 0.000 0.814 158 V N -1.133 118.705 119.914 -0.126 0.000 2.743 158 V HA 0.043 4.163 4.120 -0.000 0.000 0.237 158 V C 1.545 177.580 176.094 -0.098 0.000 1.113 158 V CA 0.491 62.678 62.300 -0.187 0.000 1.141 158 V CB -0.241 31.369 31.823 -0.356 0.000 0.873 158 V HN -0.174 nan 8.190 nan 0.000 0.486 162 S N 2.725 118.496 115.700 0.119 0.000 2.469 162 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 162 S C 1.521 176.196 174.600 0.125 0.000 0.998 162 S CA 1.053 59.338 58.200 0.142 0.000 0.957 162 S CB 0.100 63.368 63.200 0.113 0.000 0.764 162 S HN 0.409 nan 8.310 nan 0.000 0.514 163 Q N 1.322 121.163 119.800 0.069 0.000 2.432 163 Q HA 0.211 4.551 4.340 -0.000 0.000 0.205 163 Q C 1.425 177.421 176.000 -0.007 0.000 0.945 163 Q CA 0.930 56.755 55.803 0.036 0.000 0.924 163 Q CB -0.102 28.642 28.738 0.011 0.000 1.016 163 Q HN 0.631 nan 8.270 nan 0.000 0.503 164 K N -0.633 119.740 120.400 -0.044 0.000 2.374 164 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 164 K C -0.342 176.203 176.600 -0.092 0.000 1.023 164 K CA -0.153 56.010 56.287 -0.206 0.000 1.103 164 K CB 0.548 32.687 32.500 -0.601 0.000 0.848 164 K HN 0.165 nan 8.250 nan 0.000 0.528 165 L N 1.835 123.116 121.223 0.098 0.000 2.397 165 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 165 L C -0.171 176.755 176.870 0.094 0.000 1.148 165 L CA -0.529 54.386 54.840 0.124 0.000 0.825 165 L CB 1.094 43.207 42.059 0.090 0.000 1.117 165 L HN -0.201 nan 8.230 nan 0.000 0.456 166 V N 3.147 123.087 119.914 0.042 0.000 2.409 166 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 166 V C -0.596 175.525 176.094 0.045 0.000 1.020 166 V CA -0.710 61.642 62.300 0.087 0.000 0.848 166 V CB 1.286 33.137 31.823 0.046 0.000 0.990 166 V HN 0.359 nan 8.190 nan 0.000 0.430 167 Y N 1.814 122.150 120.300 0.060 0.000 2.299 167 Y HA 0.413 4.963 4.550 -0.000 0.000 0.326 167 Y C 1.188 177.088 175.900 -0.000 0.000 1.164 167 Y CA 0.074 58.214 58.100 0.068 0.000 1.234 167 Y CB 1.355 39.858 38.460 0.071 0.000 1.219 167 Y HN 0.625 nan 8.280 nan 0.000 0.497 168 S N 1.074 116.804 115.700 0.051 0.000 2.614 168 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 168 S C -0.661 173.730 174.600 -0.349 0.000 1.303 168 S CA -0.715 57.364 58.200 -0.202 0.000 1.000 168 S CB 0.441 63.398 63.200 -0.406 0.000 0.935 168 S HN 0.546 nan 8.310 nan 0.000 0.551 169 D N 0.418 120.602 120.400 -0.361 0.000 2.396 169 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 169 D C -0.903 175.170 176.300 -0.379 0.000 1.121 169 D CA -0.472 53.372 54.000 -0.261 0.000 0.853 169 D CB 0.025 40.759 40.800 -0.109 0.000 1.043 169 D HN 0.296 nan 8.370 nan 0.000 0.500 170 F N 1.428 121.398 119.950 0.035 0.000 2.730 170 F HA 0.234 4.761 4.527 -0.000 0.000 0.295 170 F C 1.195 176.961 175.800 -0.057 0.000 1.143 170 F CA -0.536 57.441 58.000 -0.038 0.000 1.367 170 F CB -0.332 38.578 39.000 -0.150 0.000 0.970 170 F HN 0.092 nan 8.300 nan 0.000 0.514 171 S N 0.702 116.449 115.700 0.079 0.000 2.566 171 S HA -0.036 4.434 4.470 -0.000 0.000 0.280 171 S C 1.393 176.025 174.600 0.053 0.000 1.343 171 S CA -0.189 58.040 58.200 0.049 0.000 1.036 171 S CB 0.789 64.006 63.200 0.028 0.000 0.866 171 S HN 0.342 nan 8.310 nan 0.000 0.526 172 E N 2.185 122.404 120.200 0.031 0.000 2.051 172 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 172 E C 2.209 178.833 176.600 0.039 0.000 0.991 172 E CA 1.454 57.869 56.400 0.025 0.000 0.799 172 E CB -0.475 29.232 29.700 0.011 0.000 0.748 172 E HN 0.688 nan 8.360 nan 0.000 0.449 173 A N 1.105 123.946 122.820 0.036 0.000 1.933 173 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 173 A C 2.384 179.994 177.584 0.043 0.000 1.175 173 A CA 1.910 53.971 52.037 0.040 0.000 0.628 173 A CB -0.885 18.134 19.000 0.033 0.000 0.814 173 A HN 0.288 nan 8.150 nan 0.000 0.444 174 A N -1.418 121.426 122.820 0.041 0.000 1.933 174 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 174 A C 2.140 179.785 177.584 0.101 0.000 1.175 174 A CA 1.711 53.771 52.037 0.039 0.000 0.628 174 A CB -0.983 18.034 19.000 0.028 0.000 0.814 174 A HN 0.593 nan 8.150 nan 0.000 0.444 175 c N -0.630 118.047 118.600 0.128 0.000 2.673 175 c HA 0.199 4.769 4.570 -0.000 0.000 0.264 175 c C 1.269 175.450 174.090 0.152 0.000 1.304 175 c CA -0.469 55.974 56.329 0.190 0.000 1.727 175 c CB -1.223 41.386 42.510 0.165 0.000 1.932 175 c HN 0.532 nan 8.230 nan 0.000 0.563 176 K N 2.099 122.563 120.400 0.106 0.000 2.419 176 K HA 0.161 4.481 4.320 -0.000 0.000 0.282 176 K C -0.908 175.759 176.600 0.112 0.000 1.056 176 K CA 0.419 56.760 56.287 0.089 0.000 1.035 176 K CB 0.311 32.852 32.500 0.068 0.000 0.921 176 K HN 0.094 nan 8.250 nan 0.000 0.472 177 V N 6.491 126.471 119.914 0.109 0.000 2.370 177 V HA 0.211 4.331 4.120 -0.000 0.000 0.283 177 V C 0.122 176.267 176.094 0.085 0.000 1.023 177 V CA -0.693 61.679 62.300 0.120 0.000 0.857 177 V CB 1.123 33.032 31.823 0.142 0.000 0.985 177 V HN 1.012 nan 8.190 nan 0.000 0.443 178 N N 0.000 118.750 118.700 0.083 0.000 1.763 178 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 178 N CA 0.000 53.087 53.050 0.063 0.000 0.885 178 N CB 0.000 38.522 38.487 0.059 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667