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 3i2b_1_G DATA FIRST_RESID 10 DATA SEQUENCE CQAQVSRRIS FSASHRLYSK FLSDEENLKL FGKCNNPNGH GHNYKVVVTV DATA SEQUENCE HGEIDPATGM VMNLADLKKY MEEAIMQPLD HKNLDMDVPY FADVVSTTEN DATA SEQUENCE VAVYIWDNLQ KVLPVGVLYK VKVYETDNNI VVYKGE 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.964 174.990 -0.043 0.000 1.270 10 C CA 0.000 58.999 59.018 -0.032 0.000 1.963 10 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 11 Q N 1.672 121.437 119.800 -0.059 0.000 2.288 11 Q HA 0.751 5.094 4.340 0.006 0.000 0.254 11 Q C 0.085 176.046 176.000 -0.065 0.000 0.932 11 Q CA 0.271 56.024 55.803 -0.083 0.000 0.902 11 Q CB 2.107 30.771 28.738 -0.123 0.000 1.203 11 Q HN 0.916 nan 8.270 nan 0.000 0.415 12 A N 2.479 125.265 122.820 -0.056 0.000 2.527 12 A HA 0.600 4.923 4.320 0.006 0.000 0.293 12 A C -1.169 176.404 177.584 -0.018 0.000 1.117 12 A CA -0.706 51.311 52.037 -0.033 0.000 0.723 12 A CB 1.636 20.628 19.000 -0.012 0.000 1.313 12 A HN 0.680 nan 8.150 nan 0.000 0.411 13 Q N 0.088 119.881 119.800 -0.011 0.000 2.316 13 Q HA 0.624 4.967 4.340 0.006 0.000 0.264 13 Q C -1.318 174.707 176.000 0.040 0.000 0.987 13 Q CA -0.686 55.125 55.803 0.014 0.000 0.852 13 Q CB 2.510 31.240 28.738 -0.012 0.000 1.287 13 Q HN 0.467 nan 8.270 nan 0.000 0.448 14 V N 1.622 121.570 119.914 0.058 0.000 2.588 14 V HA 0.535 4.658 4.120 0.006 0.000 0.304 14 V C -0.603 175.533 176.094 0.071 0.000 1.042 14 V CA -0.582 61.752 62.300 0.057 0.000 0.877 14 V CB 2.035 33.887 31.823 0.048 0.000 0.996 14 V HN 0.732 nan 8.190 nan 0.000 0.425 15 S N 3.759 119.502 115.700 0.071 0.000 2.542 15 S HA 0.757 5.230 4.470 0.006 0.000 0.293 15 S C -0.621 174.021 174.600 0.071 0.000 1.089 15 S CA -0.767 57.482 58.200 0.082 0.000 0.961 15 S CB 2.131 65.388 63.200 0.096 0.000 1.062 15 S HN 0.738 nan 8.310 nan 0.000 0.483 16 R N 1.335 121.881 120.500 0.076 0.000 2.628 16 R HA 0.508 4.851 4.340 0.006 0.000 0.288 16 R C -1.018 175.332 176.300 0.082 0.000 0.980 16 R CA -0.689 55.453 56.100 0.069 0.000 0.891 16 R CB 1.341 31.677 30.300 0.060 0.000 1.188 16 R HN 0.630 nan 8.270 nan 0.000 0.450 17 R N 5.725 126.269 120.500 0.072 0.000 2.393 17 R HA 0.510 4.853 4.340 0.006 0.000 0.310 17 R C -0.555 175.789 176.300 0.073 0.000 0.968 17 R CA -0.503 55.644 56.100 0.077 0.000 0.867 17 R CB 0.807 31.136 30.300 0.049 0.000 1.124 17 R HN 0.678 nan 8.270 nan 0.000 0.450 18 I N -0.356 120.274 120.570 0.100 0.000 3.174 18 I HA 0.636 4.810 4.170 0.006 0.000 0.313 18 I C -0.930 175.265 176.117 0.129 0.000 1.155 18 I CA -1.033 60.332 61.300 0.108 0.000 0.977 18 I CB 2.551 40.629 38.000 0.131 0.000 1.248 18 I HN 0.623 nan 8.210 nan 0.000 0.453 19 S N 1.608 117.384 115.700 0.126 0.000 2.599 19 S HA 0.879 5.352 4.470 0.006 0.000 0.294 19 S C -0.819 173.917 174.600 0.228 0.000 1.094 19 S CA -0.651 57.618 58.200 0.116 0.000 0.931 19 S CB 1.907 65.115 63.200 0.014 0.000 1.093 19 S HN 0.826 nan 8.310 nan 0.000 0.488 20 F N -1.542 118.465 119.950 0.095 0.000 2.613 20 F HA 0.843 5.374 4.527 0.006 0.000 0.310 20 F C -0.894 174.946 175.800 0.067 0.000 1.085 20 F CA -0.961 57.083 58.000 0.073 0.000 0.945 20 F CB 1.257 40.294 39.000 0.062 0.000 1.298 20 F HN 0.480 nan 8.300 nan 0.000 0.455 21 S N 1.653 117.392 115.700 0.064 0.000 2.480 21 S HA 0.891 5.364 4.470 0.006 0.000 0.286 21 S C -0.516 174.122 174.600 0.065 0.000 1.180 21 S CA -0.273 57.873 58.200 -0.090 0.000 1.075 21 S CB 1.144 64.109 63.200 -0.393 0.000 0.996 21 S HN 1.061 nan 8.310 nan 0.000 0.487 22 A N 2.283 125.177 122.820 0.124 0.000 2.594 22 A HA 0.800 5.123 4.320 0.006 0.000 0.295 22 A C -0.419 177.206 177.584 0.069 0.000 1.071 22 A CA -0.876 51.252 52.037 0.150 0.000 0.685 22 A CB 1.261 20.429 19.000 0.281 0.000 1.285 22 A HN 0.812 nan 8.150 nan 0.000 0.405 23 S N 0.332 116.043 115.700 0.019 0.000 2.638 23 S HA 0.936 5.409 4.470 0.006 0.000 0.298 23 S C -0.348 174.270 174.600 0.031 0.000 1.111 23 S CA -0.023 58.159 58.200 -0.030 0.000 1.027 23 S CB 0.996 64.171 63.200 -0.042 0.000 1.064 23 S HN 1.729 nan 8.310 nan 0.000 0.525 24 H N -0.838 118.073 119.070 -0.266 0.000 2.902 24 H HA 0.719 5.278 4.556 0.005 0.000 0.297 24 H C -1.180 173.990 175.328 -0.262 0.000 1.406 24 H CA -1.360 54.554 56.048 -0.222 0.000 1.134 24 H CB 1.340 30.994 29.762 -0.180 0.000 1.833 24 H HN 0.815 nan 8.280 nan 0.000 0.527 25 R N 1.660 121.995 120.500 -0.275 0.000 2.564 25 R HA 0.374 4.717 4.340 0.006 0.000 0.284 25 R C -1.679 174.491 176.300 -0.218 0.000 1.031 25 R CA -0.814 55.124 56.100 -0.269 0.000 0.904 25 R CB 1.886 32.103 30.300 -0.138 0.000 1.199 25 R HN 0.665 nan 8.270 nan 0.000 0.443 26 L N 6.245 127.268 121.223 -0.334 0.000 2.281 26 L HA 0.437 4.780 4.340 0.006 0.000 0.285 26 L C -0.900 175.707 176.870 -0.438 0.000 1.074 26 L CA -0.552 53.941 54.840 -0.580 0.000 0.817 26 L CB 0.489 41.945 42.059 -1.006 0.000 1.168 26 L HN 0.713 nan 8.230 nan 0.000 0.434 27 Y N 1.234 121.255 120.300 -0.466 0.000 2.521 27 Y HA 0.450 5.004 4.550 0.005 0.000 0.328 27 Y C -1.102 174.811 175.900 0.022 0.000 1.151 27 Y CA -0.983 57.057 58.100 -0.100 0.000 1.054 27 Y CB 1.430 39.872 38.460 -0.030 0.000 1.338 27 Y HN 0.344 nan 8.280 nan 0.000 0.453 28 S N 2.256 117.961 115.700 0.008 0.000 2.451 28 S HA 0.532 5.005 4.470 0.006 0.000 0.301 28 S C 0.846 175.389 174.600 -0.096 0.000 1.116 28 S CA 0.111 58.242 58.200 -0.114 0.000 1.093 28 S CB 1.326 64.567 63.200 0.068 0.000 1.017 28 S HN 1.179 nan 8.310 nan 0.000 0.482 29 K N 3.349 123.637 120.400 -0.186 0.000 2.103 29 K HA -0.026 4.297 4.320 0.006 0.000 0.207 29 K C 2.017 178.622 176.600 0.008 0.000 1.048 29 K CA 2.378 58.643 56.287 -0.037 0.000 0.930 29 K CB -1.920 30.551 32.500 -0.049 0.000 0.716 29 K HN 1.224 nan 8.250 nan 0.000 0.444 30 F N 0.643 120.586 119.950 -0.012 0.000 2.771 30 F HA 0.519 5.050 4.527 0.006 0.000 0.299 30 F C 0.970 176.782 175.800 0.020 0.000 1.177 30 F CA 0.154 58.156 58.000 0.003 0.000 1.450 30 F CB -0.461 38.534 39.000 -0.008 0.000 1.114 30 F HN 0.202 nan 8.300 nan 0.000 0.587 31 L N -0.263 120.985 121.223 0.041 0.000 2.301 31 L HA 0.494 4.837 4.340 0.006 0.000 0.264 31 L C 0.508 177.415 176.870 0.062 0.000 1.016 31 L CA -1.365 53.502 54.840 0.046 0.000 0.821 31 L CB 1.939 44.027 42.059 0.048 0.000 1.346 31 L HN 0.162 nan 8.230 nan 0.000 0.429 32 S N -1.399 114.328 115.700 0.045 0.000 2.579 32 S HA 0.140 4.613 4.470 0.006 0.000 0.275 32 S C 0.882 175.520 174.600 0.063 0.000 1.345 32 S CA 0.044 58.270 58.200 0.044 0.000 1.031 32 S CB 0.821 64.036 63.200 0.025 0.000 0.892 32 S HN 0.779 nan 8.310 nan 0.000 0.529 33 D N 1.746 122.182 120.400 0.059 0.000 2.133 33 D HA -0.093 4.550 4.640 0.006 0.000 0.195 33 D C 2.143 178.475 176.300 0.053 0.000 0.997 33 D CA 2.353 56.390 54.000 0.063 0.000 0.840 33 D CB -1.622 39.203 40.800 0.042 0.000 0.947 33 D HN 0.917 nan 8.370 nan 0.000 0.452 34 E N -0.234 119.986 120.200 0.034 0.000 2.012 34 E HA -0.058 4.295 4.350 0.006 0.000 0.197 34 E C 2.437 179.045 176.600 0.014 0.000 1.007 34 E CA 2.781 59.193 56.400 0.020 0.000 0.816 34 E CB -1.588 28.118 29.700 0.010 0.000 0.762 34 E HN 0.936 nan 8.360 nan 0.000 0.451 35 E N 1.409 121.614 120.200 0.008 0.000 2.209 35 E HA -0.246 4.107 4.350 0.006 0.000 0.196 35 E C 2.012 178.594 176.600 -0.030 0.000 0.993 35 E CA 1.448 57.836 56.400 -0.020 0.000 0.819 35 E CB -0.831 28.856 29.700 -0.021 0.000 0.745 35 E HN 0.567 nan 8.360 nan 0.000 0.477 36 N N -0.413 118.317 118.700 0.049 0.000 2.171 36 N HA -0.076 4.667 4.740 0.006 0.000 0.184 36 N C 2.344 177.945 175.510 0.151 0.000 1.021 36 N CA 2.013 55.157 53.050 0.156 0.000 0.854 36 N CB -0.349 38.296 38.487 0.263 0.000 0.994 36 N HN 0.537 nan 8.380 nan 0.000 0.426 37 L N 1.514 122.793 121.223 0.093 0.000 2.017 37 L HA -0.090 4.253 4.340 0.006 0.000 0.208 37 L C 2.841 179.729 176.870 0.030 0.000 1.073 37 L CA 2.749 57.631 54.840 0.070 0.000 0.745 37 L CB -2.096 39.989 42.059 0.042 0.000 0.894 37 L HN 0.398 nan 8.230 nan 0.000 0.432 38 K N -0.650 119.745 120.400 -0.008 0.000 2.057 38 K HA 0.002 4.326 4.320 0.006 0.000 0.207 38 K C 2.449 178.999 176.600 -0.083 0.000 1.049 38 K CA 1.934 58.199 56.287 -0.037 0.000 0.931 38 K CB -1.513 30.961 32.500 -0.043 0.000 0.714 38 K HN 0.796 nan 8.250 nan 0.000 0.440 39 L N -0.895 120.226 121.223 -0.170 0.000 2.162 39 L HA 0.277 4.620 4.340 0.006 0.000 0.205 39 L C 2.236 178.878 176.870 -0.381 0.000 1.086 39 L CA 1.301 55.926 54.840 -0.358 0.000 0.778 39 L CB -0.824 40.848 42.059 -0.645 0.000 0.928 39 L HN 0.603 nan 8.230 nan 0.000 0.446 40 F N -0.143 119.816 119.950 0.016 0.000 2.731 40 F HA 0.596 5.126 4.527 0.005 0.000 0.298 40 F C 1.908 177.706 175.800 -0.004 0.000 1.106 40 F CA 0.192 58.201 58.000 0.015 0.000 1.329 40 F CB -0.710 38.309 39.000 0.031 0.000 1.100 40 F HN 0.314 nan 8.300 nan 0.000 0.592 41 G N 1.191 110.071 108.800 0.134 0.000 2.651 41 G HA2 -0.490 3.473 3.960 0.006 0.000 0.315 41 G HA3 -0.490 3.473 3.960 0.006 0.000 0.315 41 G C 1.467 176.396 174.900 0.049 0.000 1.258 41 G CA 1.501 46.640 45.100 0.065 0.000 1.002 41 G HN 0.495 nan 8.290 nan 0.000 0.551 42 K N -1.475 118.925 120.400 -0.001 0.000 2.283 42 K HA 0.101 4.424 4.320 0.006 0.000 0.202 42 K C 2.637 179.166 176.600 -0.118 0.000 1.048 42 K CA 2.329 58.583 56.287 -0.055 0.000 0.948 42 K CB -0.981 31.473 32.500 -0.077 0.000 0.742 42 K HN 1.025 nan 8.250 nan 0.000 0.458 43 C N 1.236 120.474 119.300 -0.102 0.000 2.449 43 C HA -0.023 4.440 4.460 0.006 0.000 0.283 43 C C 2.242 177.222 174.990 -0.017 0.000 1.453 43 C CA 0.802 59.737 59.018 -0.139 0.000 1.779 43 C CB -1.156 26.578 27.740 -0.009 0.000 1.779 43 C HN 0.749 nan 8.230 nan 0.000 0.546 44 N N 1.602 120.327 118.700 0.042 0.000 2.398 44 N HA -0.041 4.702 4.740 0.006 0.000 0.188 44 N C 0.170 175.688 175.510 0.013 0.000 1.122 44 N CA -0.047 53.037 53.050 0.057 0.000 0.866 44 N CB -0.296 38.287 38.487 0.159 0.000 0.970 44 N HN 0.483 nan 8.380 nan 0.000 0.462 45 N N 2.017 120.717 118.700 0.000 0.000 2.301 45 N HA -0.051 4.692 4.740 0.006 0.000 0.267 45 N C -1.697 173.796 175.510 -0.028 0.000 1.304 45 N CA -0.895 52.149 53.050 -0.010 0.000 0.851 45 N CB 1.034 39.517 38.487 -0.006 0.000 1.070 45 N HN 0.077 nan 8.380 nan 0.000 0.483 46 P HA -0.159 nan 4.420 nan 0.000 0.216 46 P C 0.161 177.409 177.300 -0.086 0.000 1.153 46 P CA 1.332 64.385 63.100 -0.080 0.000 0.858 46 P CB 0.186 31.849 31.700 -0.062 0.000 0.789 47 N N -1.105 117.563 118.700 -0.052 0.000 2.322 47 N HA 0.159 4.902 4.740 0.006 0.000 0.194 47 N C 1.036 176.523 175.510 -0.038 0.000 1.126 47 N CA 1.003 54.025 53.050 -0.046 0.000 0.845 47 N CB 0.244 38.712 38.487 -0.031 0.000 0.976 47 N HN 0.136 nan 8.380 nan 0.000 0.475 48 G N 0.686 109.468 108.800 -0.030 0.000 2.685 48 G HA2 -0.153 3.810 3.960 0.006 0.000 0.387 48 G HA3 -0.153 3.810 3.960 0.006 0.000 0.387 48 G C -0.822 174.114 174.900 0.060 0.000 1.324 48 G CA -0.240 44.847 45.100 -0.023 0.000 0.878 48 G HN 0.501 nan 8.290 nan 0.000 0.527 49 H N -1.527 117.494 119.070 -0.082 0.000 2.984 49 H HA 0.857 5.416 4.556 0.006 0.000 0.277 49 H C 0.205 175.460 175.328 -0.121 0.000 1.502 49 H CA -0.103 55.880 56.048 -0.109 0.000 1.195 49 H CB 1.348 31.030 29.762 -0.134 0.000 1.866 49 H HN 2.163 nan 8.280 nan 0.000 0.594 50 G N -0.772 107.846 108.800 -0.302 0.000 2.649 50 G HA2 0.511 4.475 3.960 0.006 0.000 0.290 50 G HA3 0.511 4.475 3.960 0.006 0.000 0.290 50 G C -1.994 172.467 174.900 -0.733 0.000 1.426 50 G CA -0.664 44.173 45.100 -0.438 0.000 0.794 50 G HN 0.775 nan 8.290 nan 0.000 0.483 51 H N -0.110 118.842 119.070 -0.196 0.000 3.046 51 H HA 0.309 4.869 4.556 0.006 0.000 0.363 51 H C -0.845 174.272 175.328 -0.353 0.000 1.203 51 H CA -0.840 54.983 56.048 -0.376 0.000 1.169 51 H CB 2.028 31.265 29.762 -0.875 0.000 1.851 51 H HN 0.367 nan 8.280 nan 0.000 0.546 52 N N 2.472 121.070 118.700 -0.171 0.000 2.555 52 N HA 0.071 4.814 4.740 0.006 0.000 0.244 52 N C -0.538 174.792 175.510 -0.301 0.000 1.114 52 N CA 0.002 52.937 53.050 -0.192 0.000 0.963 52 N CB 0.015 38.430 38.487 -0.120 0.000 1.276 52 N HN 0.330 nan 8.380 nan 0.000 0.510 53 Y N 1.084 121.089 120.300 -0.493 0.000 2.411 53 Y HA 0.075 4.628 4.550 0.006 0.000 0.333 53 Y C 1.166 176.831 175.900 -0.391 0.000 1.186 53 Y CA 0.315 58.068 58.100 -0.577 0.000 1.381 53 Y CB 0.932 38.671 38.460 -1.203 0.000 1.273 53 Y HN 0.045 nan 8.280 nan 0.000 0.546 54 K N 2.423 122.823 120.400 -0.001 0.000 2.270 54 K HA 0.670 4.993 4.320 0.006 0.000 0.255 54 K C -1.491 175.248 176.600 0.231 0.000 0.936 54 K CA -0.891 55.431 56.287 0.058 0.000 0.809 54 K CB 2.194 34.640 32.500 -0.090 0.000 1.131 54 K HN 0.309 nan 8.250 nan 0.000 0.427 55 V N 2.751 122.806 119.914 0.234 0.000 2.487 55 V HA 0.303 4.427 4.120 0.006 0.000 0.298 55 V C -0.526 175.700 176.094 0.220 0.000 1.028 55 V CA -1.009 61.452 62.300 0.269 0.000 0.860 55 V CB 1.839 33.838 31.823 0.294 0.000 0.991 55 V HN 0.449 nan 8.190 nan 0.000 0.427 56 V N 5.471 125.524 119.914 0.233 0.000 2.347 56 V HA 0.425 4.549 4.120 0.006 0.000 0.280 56 V C -0.106 176.082 176.094 0.157 0.000 1.021 56 V CA -0.557 61.855 62.300 0.186 0.000 0.847 56 V CB 1.744 33.694 31.823 0.211 0.000 0.990 56 V HN 0.621 nan 8.190 nan 0.000 0.444 57 V N 4.483 124.473 119.914 0.127 0.000 2.370 57 V HA 0.454 4.578 4.120 0.006 0.000 0.279 57 V C 0.338 176.488 176.094 0.094 0.000 1.029 57 V CA -0.134 62.227 62.300 0.101 0.000 0.870 57 V CB 1.895 33.760 31.823 0.071 0.000 0.984 57 V HN 0.938 nan 8.190 nan 0.000 0.451 58 T N 4.925 119.541 114.554 0.104 0.000 2.792 58 T HA 0.605 4.959 4.350 0.006 0.000 0.280 58 T C -0.241 174.518 174.700 0.098 0.000 0.990 58 T CA -0.423 61.754 62.100 0.128 0.000 0.960 58 T CB 1.552 70.552 68.868 0.220 0.000 0.939 58 T HN 0.648 nan 8.240 nan 0.000 0.439 59 V N 1.256 121.212 119.914 0.069 0.000 2.994 59 V HA 0.838 4.962 4.120 0.006 0.000 0.318 59 V C -0.569 175.577 176.094 0.087 0.000 1.085 59 V CA -1.020 61.297 62.300 0.030 0.000 0.998 59 V CB 1.625 33.462 31.823 0.024 0.000 1.063 59 V HN 1.120 nan 8.190 nan 0.000 0.447 60 H N 0.127 119.203 119.070 0.010 0.000 2.985 60 H HA 0.970 5.529 4.556 0.005 0.000 0.360 60 H C -0.264 175.039 175.328 -0.042 0.000 1.221 60 H CA -0.679 55.335 56.048 -0.057 0.000 1.121 60 H CB 2.295 31.946 29.762 -0.186 0.000 1.854 60 H HN 1.386 nan 8.280 nan 0.000 0.551 61 G N 0.117 108.929 108.800 0.020 0.000 2.343 61 G HA2 0.152 4.115 3.960 0.006 0.000 0.289 61 G HA3 0.152 4.115 3.960 0.006 0.000 0.289 61 G C -1.681 173.183 174.900 -0.060 0.000 1.295 61 G CA -0.807 44.261 45.100 -0.054 0.000 0.869 61 G HN 0.586 nan 8.290 nan 0.000 0.522 62 E N -0.588 119.582 120.200 -0.050 0.000 2.360 62 E HA 0.398 4.752 4.350 0.006 0.000 0.269 62 E C 0.617 177.205 176.600 -0.020 0.000 1.022 62 E CA -0.376 56.000 56.400 -0.040 0.000 0.887 62 E CB 1.326 31.005 29.700 -0.035 0.000 0.990 62 E HN 0.503 nan 8.360 nan 0.000 0.426 63 I N 2.791 123.350 120.570 -0.018 0.000 2.505 63 I HA 0.010 4.183 4.170 0.006 0.000 0.287 63 I C 0.888 177.000 176.117 -0.007 0.000 1.104 63 I CA 0.006 61.300 61.300 -0.009 0.000 1.387 63 I CB 0.340 38.334 38.000 -0.009 0.000 1.404 63 I HN 0.455 nan 8.210 nan 0.000 0.528 64 D N 10.415 130.813 120.400 -0.003 0.000 2.363 64 D HA 0.036 4.679 4.640 0.006 0.000 0.263 64 D C -1.236 175.062 176.300 -0.003 0.000 1.258 64 D CA -1.642 52.357 54.000 -0.002 0.000 0.907 64 D CB 1.292 42.092 40.800 0.001 0.000 1.107 64 D HN 0.319 nan 8.370 nan 0.000 0.495 65 P HA -0.104 nan 4.420 nan 0.000 0.225 65 P C 0.714 178.012 177.300 -0.003 0.000 1.148 65 P CA 0.578 63.676 63.100 -0.004 0.000 0.779 65 P CB 0.368 32.065 31.700 -0.005 0.000 0.780 66 A N 0.278 123.097 122.820 -0.002 0.000 1.911 66 A HA -0.019 4.304 4.320 0.006 0.000 0.212 66 A C 2.153 179.736 177.584 -0.000 0.000 1.189 66 A CA 1.935 53.971 52.037 -0.001 0.000 0.639 66 A CB -1.252 17.747 19.000 -0.001 0.000 0.839 66 A HN 0.342 nan 8.150 nan 0.000 0.449 67 T N -5.410 109.144 114.554 0.000 0.000 3.001 67 T HA 0.405 4.758 4.350 0.006 0.000 0.251 67 T C 1.415 176.117 174.700 0.002 0.000 1.040 67 T CA 1.171 63.272 62.100 0.001 0.000 0.985 67 T CB 0.257 69.126 68.868 0.003 0.000 1.011 67 T HN 1.661 nan 8.240 nan 0.000 0.509 68 G N 1.735 110.536 108.800 0.001 0.000 2.155 68 G HA2 -0.243 3.720 3.960 0.006 0.000 0.257 68 G HA3 -0.243 3.720 3.960 0.006 0.000 0.257 68 G C -0.014 174.888 174.900 0.004 0.000 0.983 68 G CA 0.684 45.785 45.100 0.002 0.000 0.676 68 G HN 0.603 nan 8.290 nan 0.000 0.528 69 M N -0.727 118.876 119.600 0.006 0.000 2.598 69 M HA 0.454 4.937 4.480 0.006 0.000 0.317 69 M C 1.463 177.770 176.300 0.012 0.000 1.179 69 M CA -0.865 54.441 55.300 0.010 0.000 0.936 69 M CB 2.082 34.689 32.600 0.012 0.000 1.713 69 M HN -0.139 nan 8.290 nan 0.000 0.460 70 V N 1.486 121.411 119.914 0.017 0.000 2.488 70 V HA -0.003 4.121 4.120 0.006 0.000 0.246 70 V C 0.508 176.621 176.094 0.030 0.000 1.046 70 V CA 1.374 63.687 62.300 0.021 0.000 1.053 70 V CB -0.046 31.794 31.823 0.029 0.000 0.679 70 V HN 0.897 nan 8.190 nan 0.000 0.458 71 M N -1.565 118.057 119.600 0.036 0.000 2.534 71 M HA 0.445 4.928 4.480 0.006 0.000 0.280 71 M C -0.986 175.338 176.300 0.040 0.000 1.217 71 M CA -0.678 54.649 55.300 0.045 0.000 0.893 71 M CB 1.632 34.272 32.600 0.066 0.000 1.730 71 M HN -0.073 nan 8.290 nan 0.000 0.483 72 N N 1.836 120.559 118.700 0.038 0.000 2.411 72 N HA 0.154 4.898 4.740 0.006 0.000 0.261 72 N C 0.716 176.232 175.510 0.011 0.000 1.248 72 N CA 0.691 53.751 53.050 0.017 0.000 0.885 72 N CB 1.492 39.982 38.487 0.005 0.000 1.062 72 N HN 0.774 nan 8.380 nan 0.000 0.471 73 L N 4.213 125.437 121.223 0.002 0.000 2.072 73 L HA 0.040 4.384 4.340 0.006 0.000 0.205 73 L C 2.607 179.460 176.870 -0.028 0.000 1.079 73 L CA 2.048 56.889 54.840 0.001 0.000 0.752 73 L CB -2.016 40.046 42.059 0.005 0.000 0.906 73 L HN 0.801 nan 8.230 nan 0.000 0.436 74 A N -0.133 122.660 122.820 -0.045 0.000 1.927 74 A HA -0.326 3.997 4.320 0.006 0.000 0.220 74 A C 2.105 179.601 177.584 -0.148 0.000 1.185 74 A CA 2.024 54.016 52.037 -0.075 0.000 0.639 74 A CB -0.923 18.037 19.000 -0.066 0.000 0.820 74 A HN 0.678 nan 8.150 nan 0.000 0.451 75 D N -0.672 119.620 120.400 -0.180 0.000 2.097 75 D HA -0.106 4.537 4.640 0.006 0.000 0.197 75 D C 1.818 177.841 176.300 -0.463 0.000 0.984 75 D CA 1.238 54.993 54.000 -0.409 0.000 0.826 75 D CB -0.502 40.146 40.800 -0.253 0.000 0.973 75 D HN 0.352 nan 8.370 nan 0.000 0.460 76 L N 1.098 122.276 121.223 -0.074 0.000 2.083 76 L HA -0.125 4.219 4.340 0.006 0.000 0.209 76 L C 1.939 178.830 176.870 0.034 0.000 1.083 76 L CA 1.756 56.663 54.840 0.111 0.000 0.752 76 L CB -0.393 41.730 42.059 0.106 0.000 0.899 76 L HN -0.106 nan 8.230 nan 0.000 0.433 77 K N -0.338 120.039 120.400 -0.038 0.000 2.025 77 K HA -0.233 4.091 4.320 0.006 0.000 0.207 77 K C 2.317 178.884 176.600 -0.054 0.000 1.049 77 K CA 1.477 57.749 56.287 -0.026 0.000 0.933 77 K CB -0.207 32.276 32.500 -0.027 0.000 0.714 77 K HN 0.316 nan 8.250 nan 0.000 0.438 78 K N -0.204 120.108 120.400 -0.147 0.000 2.074 78 K HA -0.213 4.110 4.320 0.006 0.000 0.209 78 K C 1.919 178.460 176.600 -0.097 0.000 1.048 78 K CA 1.711 57.896 56.287 -0.169 0.000 0.926 78 K CB -0.211 32.112 32.500 -0.296 0.000 0.713 78 K HN 0.169 nan 8.250 nan 0.000 0.444 79 Y N 0.563 120.845 120.300 -0.030 0.000 2.200 79 Y HA -0.102 4.452 4.550 0.005 0.000 0.290 79 Y C 2.364 178.235 175.900 -0.048 0.000 1.137 79 Y CA 1.216 59.289 58.100 -0.046 0.000 1.163 79 Y CB -0.381 38.045 38.460 -0.056 0.000 0.988 79 Y HN 0.046 nan 8.280 nan 0.000 0.518 80 M N -0.670 119.002 119.600 0.121 0.000 2.200 80 M HA -0.162 4.322 4.480 0.006 0.000 0.265 80 M C 2.131 178.452 176.300 0.036 0.000 1.066 80 M CA 1.691 57.030 55.300 0.064 0.000 1.127 80 M CB -0.239 32.401 32.600 0.067 0.000 1.379 80 M HN 0.104 nan 8.290 nan 0.000 0.420 81 E N 1.321 121.537 120.200 0.027 0.000 2.058 81 E HA -0.214 4.139 4.350 0.006 0.000 0.194 81 E C 2.009 178.613 176.600 0.005 0.000 0.997 81 E CA 2.489 58.897 56.400 0.014 0.000 0.801 81 E CB -0.100 29.602 29.700 0.003 0.000 0.746 81 E HN 0.508 nan 8.360 nan 0.000 0.450 82 E N -0.045 120.163 120.200 0.012 0.000 2.152 82 E HA 0.102 4.456 4.350 0.006 0.000 0.192 82 E C 1.980 178.570 176.600 -0.017 0.000 0.983 82 E CA 1.298 57.701 56.400 0.006 0.000 0.818 82 E CB -0.759 28.956 29.700 0.025 0.000 0.758 82 E HN 0.440 nan 8.360 nan 0.000 0.467 83 A N -0.882 121.924 122.820 -0.025 0.000 2.081 83 A HA 0.432 4.755 4.320 0.006 0.000 0.214 83 A C 2.148 179.675 177.584 -0.095 0.000 1.158 83 A CA 1.136 53.124 52.037 -0.083 0.000 0.724 83 A CB 0.079 19.023 19.000 -0.093 0.000 0.826 83 A HN 0.446 nan 8.150 nan 0.000 0.463 84 I N -2.508 118.020 120.570 -0.071 0.000 3.669 84 I HA 0.047 4.221 4.170 0.006 0.000 0.255 84 I C 2.127 178.133 176.117 -0.185 0.000 1.144 84 I CA 0.070 61.291 61.300 -0.131 0.000 1.447 84 I CB -0.238 37.722 38.000 -0.067 0.000 1.622 84 I HN 0.035 nan 8.210 nan 0.000 0.435 85 M N 0.893 120.446 119.600 -0.079 0.000 2.067 85 M HA -0.174 4.309 4.480 0.006 0.000 0.260 85 M C 2.291 178.570 176.300 -0.034 0.000 1.069 85 M CA 1.977 57.254 55.300 -0.038 0.000 1.117 85 M CB -1.292 31.327 32.600 0.032 0.000 1.334 85 M HN 0.253 nan 8.290 nan 0.000 0.407 86 Q N -0.213 119.577 119.800 -0.018 0.000 2.045 86 Q HA -0.167 4.177 4.340 0.006 0.000 0.206 86 Q C -0.503 175.493 176.000 -0.006 0.000 0.991 86 Q CA 1.882 57.683 55.803 -0.003 0.000 0.851 86 Q CB -1.162 27.576 28.738 0.001 0.000 0.911 86 Q HN 0.430 nan 8.270 nan 0.000 0.418 87 P HA -0.064 nan 4.420 nan 0.000 0.224 87 P C 0.906 178.182 177.300 -0.040 0.000 1.157 87 P CA 1.163 64.269 63.100 0.011 0.000 0.799 87 P CB 0.201 31.954 31.700 0.088 0.000 0.809 88 L N -1.399 119.728 121.223 -0.160 0.000 2.642 88 L HA 0.260 4.603 4.340 0.006 0.000 0.233 88 L C 0.822 177.598 176.870 -0.156 0.000 1.077 88 L CA -0.139 54.518 54.840 -0.305 0.000 0.879 88 L CB -0.297 41.261 42.059 -0.835 0.000 1.151 88 L HN -0.115 nan 8.230 nan 0.000 0.495 89 D N -0.209 120.159 120.400 -0.053 0.000 2.351 89 D HA 0.083 4.727 4.640 0.006 0.000 0.251 89 D C 0.041 176.484 176.300 0.238 0.000 1.137 89 D CA 0.064 54.166 54.000 0.170 0.000 0.879 89 D CB 0.278 41.212 40.800 0.224 0.000 1.181 89 D HN 0.131 nan 8.370 nan 0.000 0.448 90 H N 1.238 120.392 119.070 0.140 0.000 2.692 90 H HA -0.153 4.406 4.556 0.006 0.000 0.316 90 H C -0.600 174.767 175.328 0.065 0.000 1.176 90 H CA 0.947 57.050 56.048 0.091 0.000 1.142 90 H CB -0.656 29.146 29.762 0.066 0.000 1.475 90 H HN 0.214 nan 8.280 nan 0.000 0.423 91 K N 0.606 121.075 120.400 0.115 0.000 2.395 91 K HA 0.382 4.706 4.320 0.006 0.000 0.247 91 K C 0.076 176.705 176.600 0.049 0.000 0.973 91 K CA -1.078 55.253 56.287 0.074 0.000 0.828 91 K CB 1.628 34.156 32.500 0.046 0.000 1.272 91 K HN 0.132 nan 8.250 nan 0.000 0.439 92 N N 2.642 121.364 118.700 0.037 0.000 2.420 92 N HA 0.141 4.884 4.740 0.006 0.000 0.249 92 N C 0.940 176.460 175.510 0.016 0.000 1.033 92 N CA -0.041 53.023 53.050 0.022 0.000 0.944 92 N CB 0.588 39.088 38.487 0.022 0.000 1.113 92 N HN 0.514 nan 8.380 nan 0.000 0.502 93 L N 2.094 123.304 121.223 -0.021 0.000 2.017 93 L HA -0.153 4.190 4.340 0.006 0.000 0.208 93 L C 1.263 178.148 176.870 0.026 0.000 1.073 93 L CA 1.174 55.961 54.840 -0.089 0.000 0.745 93 L CB -0.132 41.718 42.059 -0.348 0.000 0.894 93 L HN 0.519 nan 8.230 nan 0.000 0.432 94 D N -0.538 119.891 120.400 0.048 0.000 2.277 94 D HA -0.091 4.552 4.640 0.006 0.000 0.208 94 D C 2.104 178.479 176.300 0.126 0.000 0.962 94 D CA 1.172 55.253 54.000 0.135 0.000 0.865 94 D CB 0.214 41.120 40.800 0.177 0.000 0.939 94 D HN 0.466 nan 8.370 nan 0.000 0.510 95 M N -0.220 119.429 119.600 0.081 0.000 2.491 95 M HA 0.056 4.539 4.480 0.006 0.000 0.259 95 M C 0.784 177.120 176.300 0.061 0.000 1.163 95 M CA 0.397 55.736 55.300 0.065 0.000 1.109 95 M CB 0.704 33.328 32.600 0.040 0.000 1.353 95 M HN -0.249 nan 8.290 nan 0.000 0.500 96 D N 0.320 120.757 120.400 0.061 0.000 2.388 96 D HA 0.121 4.764 4.640 0.006 0.000 0.208 96 D C 0.261 176.600 176.300 0.065 0.000 1.035 96 D CA 0.658 54.690 54.000 0.054 0.000 0.875 96 D CB 1.113 41.941 40.800 0.046 0.000 0.984 96 D HN 0.095 nan 8.370 nan 0.000 0.508 97 V N 2.991 122.961 119.914 0.093 0.000 2.294 97 V HA 0.142 4.265 4.120 0.006 0.000 0.272 97 V C -1.557 174.610 176.094 0.121 0.000 1.027 97 V CA -1.275 61.090 62.300 0.109 0.000 0.823 97 V CB 1.673 33.582 31.823 0.143 0.000 1.030 97 V HN -0.162 nan 8.190 nan 0.000 0.457 98 P HA -0.233 nan 4.420 nan 0.000 0.216 98 P C 1.537 178.857 177.300 0.034 0.000 1.154 98 P CA 1.414 64.552 63.100 0.063 0.000 0.865 98 P CB 0.083 31.819 31.700 0.061 0.000 0.789 99 Y N -0.673 119.542 120.300 -0.142 0.000 2.181 99 Y HA -0.223 4.330 4.550 0.005 0.000 0.284 99 Y C 1.498 177.125 175.900 -0.455 0.000 1.179 99 Y CA 1.549 59.456 58.100 -0.320 0.000 1.179 99 Y CB -0.751 37.425 38.460 -0.473 0.000 0.973 99 Y HN -0.148 nan 8.280 nan 0.000 0.519 100 F N -0.585 119.359 119.950 -0.009 0.000 2.731 100 F HA 0.250 4.780 4.527 0.005 0.000 0.304 100 F C 2.029 177.781 175.800 -0.079 0.000 1.133 100 F CA 0.282 58.234 58.000 -0.080 0.000 1.380 100 F CB -0.718 38.263 39.000 -0.031 0.000 1.079 100 F HN 0.127 nan 8.300 nan 0.000 0.550 101 A N -0.439 122.395 122.820 0.023 0.000 1.902 101 A HA -0.155 4.168 4.320 0.006 0.000 0.217 101 A C 1.596 179.158 177.584 -0.037 0.000 1.181 101 A CA 2.153 54.203 52.037 0.022 0.000 0.623 101 A CB -0.673 18.331 19.000 0.006 0.000 0.818 101 A HN 0.252 nan 8.150 nan 0.000 0.443 102 D N -1.857 118.472 120.400 -0.119 0.000 2.535 102 D HA 0.427 5.071 4.640 0.006 0.000 0.229 102 D C -0.754 175.434 176.300 -0.186 0.000 1.238 102 D CA 0.120 54.035 54.000 -0.143 0.000 0.824 102 D CB 1.154 41.877 40.800 -0.129 0.000 1.045 102 D HN 0.121 nan 8.370 nan 0.000 0.500 103 V N 1.218 121.022 119.914 -0.183 0.000 2.588 103 V HA 0.370 4.494 4.120 0.006 0.000 0.304 103 V C 0.282 176.406 176.094 0.050 0.000 1.042 103 V CA -0.925 61.291 62.300 -0.140 0.000 0.877 103 V CB 2.117 33.719 31.823 -0.367 0.000 0.996 103 V HN 0.083 nan 8.190 nan 0.000 0.425 104 V N 3.879 123.803 119.914 0.016 0.000 2.599 104 V HA 0.064 4.188 4.120 0.006 0.000 0.300 104 V C 1.218 177.385 176.094 0.121 0.000 1.034 104 V CA 0.385 62.684 62.300 -0.003 0.000 1.115 104 V CB 1.320 33.139 31.823 -0.007 0.000 0.934 104 V HN 1.088 nan 8.190 nan 0.000 0.485 105 S N 2.094 117.810 115.700 0.027 0.000 3.122 105 S HA 0.089 4.563 4.470 0.006 0.000 0.249 105 S C 0.666 175.300 174.600 0.058 0.000 1.334 105 S CA -0.251 57.885 58.200 -0.108 0.000 1.251 105 S CB -1.020 61.982 63.200 -0.329 0.000 1.034 105 S HN 0.968 nan 8.310 nan 0.000 0.478 106 T N -1.373 113.238 114.554 0.096 0.000 2.802 106 T HA 0.138 4.492 4.350 0.006 0.000 0.305 106 T C 1.389 176.163 174.700 0.124 0.000 1.053 106 T CA -0.052 62.130 62.100 0.137 0.000 1.058 106 T CB 0.287 69.237 68.868 0.137 0.000 0.988 106 T HN 0.269 nan 8.240 nan 0.000 0.539 107 T N 1.220 115.855 114.554 0.135 0.000 2.788 107 T HA -0.096 4.258 4.350 0.006 0.000 0.268 107 T C 1.811 176.567 174.700 0.094 0.000 1.044 107 T CA 1.679 63.851 62.100 0.120 0.000 1.139 107 T CB -0.415 68.517 68.868 0.108 0.000 0.867 107 T HN 0.752 nan 8.240 nan 0.000 0.454 108 E N 1.513 121.760 120.200 0.078 0.000 2.070 108 E HA -0.131 4.222 4.350 0.006 0.000 0.197 108 E C 2.239 178.859 176.600 0.033 0.000 1.004 108 E CA 1.165 57.589 56.400 0.040 0.000 0.805 108 E CB -0.221 29.499 29.700 0.034 0.000 0.744 108 E HN 0.318 nan 8.360 nan 0.000 0.451 109 N N -0.316 118.451 118.700 0.113 0.000 2.331 109 N HA -0.064 4.680 4.740 0.006 0.000 0.180 109 N C 1.646 177.355 175.510 0.332 0.000 1.019 109 N CA 0.496 53.674 53.050 0.213 0.000 0.881 109 N CB 0.015 38.699 38.487 0.329 0.000 0.972 109 N HN 0.020 nan 8.380 nan 0.000 0.435 110 V N 1.281 121.345 119.914 0.251 0.000 2.358 110 V HA -0.143 3.981 4.120 0.006 0.000 0.246 110 V C 2.361 178.588 176.094 0.221 0.000 1.047 110 V CA 1.696 64.145 62.300 0.248 0.000 1.035 110 V CB -0.840 30.995 31.823 0.020 0.000 0.658 110 V HN 0.257 nan 8.190 nan 0.000 0.452 111 A N -0.237 122.665 122.820 0.136 0.000 1.902 111 A HA -0.152 4.172 4.320 0.006 0.000 0.217 111 A C 2.377 180.007 177.584 0.076 0.000 1.181 111 A CA 2.064 54.179 52.037 0.129 0.000 0.623 111 A CB -0.606 18.460 19.000 0.110 0.000 0.818 111 A HN 0.341 nan 8.150 nan 0.000 0.443 112 V N -1.387 118.452 119.914 -0.126 0.000 2.307 112 V HA -0.263 3.861 4.120 0.006 0.000 0.245 112 V C 2.347 178.437 176.094 -0.007 0.000 1.045 112 V CA 1.983 64.096 62.300 -0.312 0.000 1.024 112 V CB -1.091 30.447 31.823 -0.475 0.000 0.651 112 V HN 0.727 nan 8.190 nan 0.000 0.449 113 Y N 0.710 120.942 120.300 -0.114 0.000 2.114 113 Y HA -0.275 4.278 4.550 0.005 0.000 0.282 113 Y C 2.239 178.051 175.900 -0.146 0.000 1.165 113 Y CA 1.942 59.856 58.100 -0.309 0.000 1.148 113 Y CB -0.259 37.971 38.460 -0.383 0.000 0.972 113 Y HN 0.185 nan 8.280 nan 0.000 0.504 114 I N -0.766 119.798 120.570 -0.010 0.000 2.179 114 I HA -0.322 3.851 4.170 0.006 0.000 0.242 114 I C 2.510 178.608 176.117 -0.032 0.000 1.088 114 I CA 1.378 62.640 61.300 -0.063 0.000 1.357 114 I CB -0.709 37.355 38.000 0.106 0.000 1.051 114 I HN 0.527 nan 8.210 nan 0.000 0.409 115 W N 2.653 123.923 121.300 -0.051 0.000 2.318 115 W HA -0.275 4.388 4.660 0.005 0.000 0.313 115 W C 1.968 178.440 176.519 -0.078 0.000 1.221 115 W CA 2.043 59.394 57.345 0.009 0.000 1.266 115 W CB -0.470 29.132 29.460 0.237 0.000 1.150 115 W HN 0.225 nan 8.180 nan 0.000 0.496 116 D N 0.051 120.537 120.400 0.143 0.000 2.144 116 D HA -0.184 4.459 4.640 0.006 0.000 0.200 116 D C 1.717 177.889 176.300 -0.214 0.000 0.978 116 D CA 1.342 55.340 54.000 -0.003 0.000 0.833 116 D CB -0.812 39.957 40.800 -0.052 0.000 0.961 116 D HN 0.121 nan 8.370 nan 0.000 0.470 117 N N 0.134 118.617 118.700 -0.363 0.000 2.166 117 N HA -0.061 4.682 4.740 0.006 0.000 0.186 117 N C 1.857 177.203 175.510 -0.272 0.000 1.019 117 N CA 0.409 53.237 53.050 -0.370 0.000 0.856 117 N CB -0.222 37.963 38.487 -0.504 0.000 0.993 117 N HN 0.230 nan 8.380 nan 0.000 0.426 118 L N 0.451 121.501 121.223 -0.288 0.000 2.179 118 L HA -0.015 4.328 4.340 0.006 0.000 0.208 118 L C 1.958 178.602 176.870 -0.377 0.000 1.096 118 L CA 0.619 55.271 54.840 -0.314 0.000 0.779 118 L CB -0.159 41.702 42.059 -0.329 0.000 0.922 118 L HN 0.098 nan 8.230 nan 0.000 0.443 119 Q N 0.248 119.810 119.800 -0.396 0.000 2.364 119 Q HA -0.153 4.191 4.340 0.006 0.000 0.207 119 Q C 1.899 177.766 176.000 -0.222 0.000 0.970 119 Q CA 0.928 56.530 55.803 -0.335 0.000 0.888 119 Q CB 0.017 28.585 28.738 -0.283 0.000 0.951 119 Q HN 0.506 nan 8.270 nan 0.000 0.469 120 K N 0.116 120.397 120.400 -0.198 0.000 2.155 120 K HA -0.078 4.246 4.320 0.006 0.000 0.203 120 K C 2.115 178.619 176.600 -0.160 0.000 1.052 120 K CA 1.386 57.585 56.287 -0.146 0.000 0.948 120 K CB 0.215 32.641 32.500 -0.124 0.000 0.728 120 K HN 0.156 nan 8.250 nan 0.000 0.448 121 V N -1.851 117.924 119.914 -0.232 0.000 3.048 121 V HA 0.179 4.303 4.120 0.006 0.000 0.241 121 V C 0.882 176.682 176.094 -0.490 0.000 1.129 121 V CA -0.164 61.967 62.300 -0.282 0.000 1.128 121 V CB -0.325 31.373 31.823 -0.209 0.000 0.849 121 V HN -0.007 nan 8.190 nan 0.000 0.475 122 L N 2.706 123.588 121.223 -0.568 0.000 2.452 122 L HA 0.383 4.726 4.340 0.006 0.000 0.267 122 L C -1.939 174.754 176.870 -0.294 0.000 1.188 122 L CA -1.573 52.939 54.840 -0.547 0.000 0.821 122 L CB 0.334 42.111 42.059 -0.470 0.000 1.102 122 L HN 0.176 nan 8.230 nan 0.000 0.470 123 P HA 0.080 nan 4.420 nan 0.000 0.275 123 P C -0.317 176.929 177.300 -0.089 0.000 1.228 123 P CA -0.371 62.663 63.100 -0.110 0.000 0.786 123 P CB 0.908 32.573 31.700 -0.059 0.000 0.927 124 V N 2.514 122.393 119.914 -0.060 0.000 2.790 124 V HA 0.069 4.192 4.120 0.006 0.000 0.304 124 V C 1.824 177.918 176.094 -0.000 0.000 1.142 124 V CA 2.405 64.685 62.300 -0.033 0.000 1.282 124 V CB -0.415 31.401 31.823 -0.012 0.000 0.877 124 V HN 1.095 nan 8.190 nan 0.000 0.504 125 G N 3.466 112.282 108.800 0.027 0.000 2.184 125 G HA2 -0.240 3.724 3.960 0.006 0.000 0.264 125 G HA3 -0.240 3.724 3.960 0.006 0.000 0.264 125 G C 0.495 175.503 174.900 0.181 0.000 0.975 125 G CA 0.429 45.596 45.100 0.113 0.000 0.642 125 G HN 0.727 nan 8.290 nan 0.000 0.536 126 V N 0.037 119.983 119.914 0.052 0.000 2.492 126 V HA 0.324 4.447 4.120 0.006 0.000 0.241 126 V C 1.551 177.607 176.094 -0.064 0.000 1.041 126 V CA 0.980 63.320 62.300 0.068 0.000 1.057 126 V CB -0.173 31.648 31.823 -0.004 0.000 0.711 126 V HN 0.422 nan 8.190 nan 0.000 0.468 127 L N -0.113 120.988 121.223 -0.202 0.000 2.513 127 L HA -0.014 4.330 4.340 0.006 0.000 0.272 127 L C 0.579 177.284 176.870 -0.275 0.000 1.187 127 L CA 0.831 55.470 54.840 -0.334 0.000 0.895 127 L CB 0.180 41.841 42.059 -0.663 0.000 1.147 127 L HN 0.353 nan 8.230 nan 0.000 0.483 128 Y N 4.993 125.083 120.300 -0.350 0.000 2.609 128 Y HA 0.364 4.916 4.550 0.004 0.000 0.281 128 Y C 0.424 176.392 175.900 0.114 0.000 1.132 128 Y CA 0.278 58.212 58.100 -0.277 0.000 1.264 128 Y CB 0.421 38.608 38.460 -0.455 0.000 1.325 128 Y HN 0.626 nan 8.280 nan 0.000 0.514 129 K N 0.634 121.067 120.400 0.055 0.000 2.557 129 K HA 0.538 4.861 4.320 0.006 0.000 0.261 129 K C -2.346 174.365 176.600 0.185 0.000 0.932 129 K CA -0.638 55.676 56.287 0.046 0.000 0.829 129 K CB 2.159 34.573 32.500 -0.144 0.000 1.358 129 K HN -0.188 nan 8.250 nan 0.000 0.430 130 V N 3.830 123.901 119.914 0.261 0.000 2.444 130 V HA 0.414 4.538 4.120 0.006 0.000 0.294 130 V C -0.673 175.530 176.094 0.182 0.000 1.022 130 V CA -0.757 61.693 62.300 0.249 0.000 0.850 130 V CB 1.648 33.691 31.823 0.367 0.000 0.992 130 V HN 0.670 nan 8.190 nan 0.000 0.426 131 K N 4.041 124.531 120.400 0.149 0.000 2.323 131 K HA 0.776 5.099 4.320 0.006 0.000 0.259 131 K C -1.669 175.010 176.600 0.131 0.000 0.947 131 K CA -0.472 55.870 56.287 0.092 0.000 0.819 131 K CB 2.019 34.558 32.500 0.065 0.000 1.109 131 K HN 0.476 nan 8.250 nan 0.000 0.429 132 V N 5.159 125.119 119.914 0.076 0.000 2.444 132 V HA 0.301 4.425 4.120 0.006 0.000 0.294 132 V C -1.257 174.878 176.094 0.068 0.000 1.022 132 V CA -0.875 61.520 62.300 0.158 0.000 0.850 132 V CB 1.003 32.937 31.823 0.186 0.000 0.992 132 V HN 0.641 nan 8.190 nan 0.000 0.426 133 Y N 2.505 122.839 120.300 0.057 0.000 2.425 133 Y HA 0.268 4.821 4.550 0.004 0.000 0.347 133 Y C 1.336 177.173 175.900 -0.106 0.000 0.976 133 Y CA -0.343 57.747 58.100 -0.017 0.000 1.190 133 Y CB 1.059 39.500 38.460 -0.032 0.000 1.136 133 Y HN 0.757 nan 8.280 nan 0.000 0.517 134 E N 1.687 121.844 120.200 -0.071 0.000 2.107 134 E HA -0.087 4.267 4.350 0.006 0.000 0.191 134 E C 0.440 176.740 176.600 -0.501 0.000 0.982 134 E CA 1.260 57.379 56.400 -0.468 0.000 0.809 134 E CB 0.453 29.891 29.700 -0.437 0.000 0.756 134 E HN 0.735 nan 8.360 nan 0.000 0.459 135 T N -3.049 111.387 114.554 -0.196 0.000 2.804 135 T HA 0.162 4.515 4.350 0.006 0.000 0.290 135 T C 0.262 174.987 174.700 0.042 0.000 1.099 135 T CA -0.577 61.470 62.100 -0.089 0.000 1.011 135 T CB 1.074 69.909 68.868 -0.055 0.000 1.291 135 T HN -0.239 nan 8.240 nan 0.000 0.523 136 D N 0.557 120.977 120.400 0.033 0.000 2.221 136 D HA -0.056 4.587 4.640 0.006 0.000 0.204 136 D C 1.201 177.584 176.300 0.138 0.000 0.982 136 D CA 1.168 55.214 54.000 0.076 0.000 0.857 136 D CB -0.063 40.748 40.800 0.018 0.000 0.934 136 D HN 0.482 nan 8.370 nan 0.000 0.475 137 N N 0.197 118.942 118.700 0.075 0.000 2.184 137 N HA 0.021 4.764 4.740 0.006 0.000 0.206 137 N C -0.582 174.942 175.510 0.024 0.000 1.151 137 N CA -0.007 53.074 53.050 0.051 0.000 0.878 137 N CB 0.580 39.083 38.487 0.027 0.000 1.014 137 N HN 0.039 nan 8.380 nan 0.000 0.512 138 N N 0.909 119.615 118.700 0.011 0.000 2.491 138 N HA 0.435 5.179 4.740 0.006 0.000 0.274 138 N C -0.875 174.594 175.510 -0.070 0.000 1.023 138 N CA -0.171 52.862 53.050 -0.029 0.000 0.902 138 N CB 1.879 40.342 38.487 -0.039 0.000 1.267 138 N HN -0.005 nan 8.380 nan 0.000 0.503 139 I N 0.897 121.398 120.570 -0.116 0.000 2.647 139 I HA 0.526 4.700 4.170 0.006 0.000 0.295 139 I C -0.545 175.491 176.117 -0.134 0.000 1.078 139 I CA -1.134 60.028 61.300 -0.232 0.000 1.048 139 I CB 2.427 40.180 38.000 -0.412 0.000 1.239 139 I HN -0.058 nan 8.210 nan 0.000 0.421 140 V N 5.748 125.595 119.914 -0.111 0.000 2.604 140 V HA 0.512 4.636 4.120 0.006 0.000 0.305 140 V C -0.419 175.656 176.094 -0.032 0.000 1.043 140 V CA -0.706 61.569 62.300 -0.041 0.000 0.888 140 V CB 2.497 34.329 31.823 0.014 0.000 0.995 140 V HN 0.408 nan 8.190 nan 0.000 0.429 141 V N 4.419 124.329 119.914 -0.008 0.000 2.540 141 V HA 0.487 4.610 4.120 0.006 0.000 0.302 141 V C -1.312 174.821 176.094 0.065 0.000 1.035 141 V CA -0.718 61.588 62.300 0.011 0.000 0.873 141 V CB 1.785 33.587 31.823 -0.035 0.000 0.992 141 V HN 0.767 nan 8.190 nan 0.000 0.428 142 Y N 3.985 124.231 120.300 -0.090 0.000 2.409 142 Y HA 0.538 5.091 4.550 0.005 0.000 0.343 142 Y C 0.484 176.198 175.900 -0.309 0.000 0.973 142 Y CA -1.102 56.878 58.100 -0.199 0.000 1.064 142 Y CB 2.126 40.482 38.460 -0.173 0.000 1.207 142 Y HN 0.618 nan 8.280 nan 0.000 0.452 143 K N 3.643 123.416 120.400 -1.046 0.000 2.676 143 K HA 0.340 4.663 4.320 0.006 0.000 0.205 143 K C 0.791 176.471 176.600 -1.533 0.000 1.084 143 K CA 0.354 56.036 56.287 -1.008 0.000 1.057 143 K CB 0.838 32.977 32.500 -0.600 0.000 0.791 143 K HN 0.995 nan 8.250 nan 0.000 0.484 144 G N 1.220 108.382 108.800 -2.729 0.000 2.162 144 G HA2 -0.310 3.653 3.960 0.006 0.000 0.260 144 G HA3 -0.310 3.653 3.960 0.006 0.000 0.260 144 G C 0.020 174.429 174.900 -0.818 0.000 0.976 144 G CA 0.389 44.374 45.100 -1.859 0.000 0.655 144 G HN 0.416 nan 8.290 nan 0.000 0.533 145 E N 0.000 119.752 120.200 -0.747 0.000 2.725 145 E HA 0.000 4.353 4.350 0.006 0.000 0.291 145 E CA 0.000 56.202 56.400 -0.330 0.000 0.976 145 E CB 0.000 29.545 29.700 -0.259 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440