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 1nt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTVPEGYQLQ QVLMMSRANL RAPLANNGSV LEQSTPNKWP EWDVPGGQLT DATA SEQUENCE TKGGVLEVYM GHYMREWLAE QGMVKSGEcP PPYTVYAYAN SLQRTVATAQ DATA SEQUENCE FFITGAFPGc DIPVHHQEKM GTMDPTFNPV ITDDSAAFSE QAVAAMEKEL DATA SEQUENCE SKLQLTDSYQ LLEKIVNYKD SPAcKEKQQc SLVDGKNTFS AKYQQEPGVS DATA SEQUENCE GPLKVGNSLV DAFTLQYYEG FPMDQVAWGE IKSDQQWKVL SKLKNGYQDS DATA SEQUENCE LFTSPEVARN VAKPLVSYID KALVTDRTSA PKITVLVGHD SNIASLLTAL DATA SEQUENCE DFKPYQLHDQ NERTPIGGKI VFQRWHDSKA NRDLMKIEYV YQSAEQLRNA DATA SEQUENCE DALTLQAPAQ RVTLELSGcP IDADGFcPMD KFDSVLNEAV K 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 0.000 176.036 176.000 0.060 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 2 T N 0.998 115.591 114.554 0.064 0.000 3.109 2 T HA 0.322 4.672 4.350 0.000 0.000 0.311 2 T C -0.555 174.187 174.700 0.069 0.000 1.011 2 T CA -0.447 61.704 62.100 0.084 0.000 1.026 2 T CB 1.664 70.570 68.868 0.062 0.000 1.047 2 T HN 0.590 nan 8.240 nan 0.000 0.448 3 V N 6.679 126.652 119.914 0.098 0.000 2.752 3 V HA 0.208 4.328 4.120 0.000 0.000 0.306 3 V C -1.888 174.146 176.094 -0.101 0.000 1.099 3 V CA -0.667 61.642 62.300 0.016 0.000 1.240 3 V CB 0.365 32.146 31.823 -0.070 0.000 0.887 3 V HN 0.671 nan 8.190 nan 0.000 0.499 4 P HA 0.244 nan 4.420 nan 0.000 0.279 4 P C -0.864 176.144 177.300 -0.487 0.000 1.252 4 P CA -0.499 62.341 63.100 -0.433 0.000 0.811 4 P CB 0.661 31.981 31.700 -0.633 0.000 1.035 5 E N 0.612 120.623 120.200 -0.315 0.000 2.437 5 E HA 0.128 4.478 4.350 0.000 0.000 0.263 5 E C 1.018 177.470 176.600 -0.247 0.000 1.030 5 E CA 0.346 56.630 56.400 -0.195 0.000 0.934 5 E CB -0.668 28.959 29.700 -0.122 0.000 0.943 5 E HN 0.845 nan 8.360 nan 0.000 0.444 6 G N 1.947 110.710 108.800 -0.062 0.000 2.195 6 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 6 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 6 G C -0.194 174.869 174.900 0.271 0.000 0.984 6 G CA 0.166 45.293 45.100 0.045 0.000 0.633 6 G HN 0.575 nan 8.290 nan 0.000 0.525 7 Y N 0.328 120.667 120.300 0.066 0.000 2.330 7 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 7 Y C 0.435 176.611 175.900 0.460 0.000 1.036 7 Y CA -1.026 57.191 58.100 0.196 0.000 1.125 7 Y CB 1.747 40.189 38.460 -0.029 0.000 1.194 7 Y HN 0.121 nan 8.280 nan 0.000 0.469 8 Q N 3.493 123.647 119.800 0.590 0.000 2.333 8 Q HA 0.300 4.640 4.340 0.000 0.000 0.268 8 Q C -1.602 174.431 176.000 0.056 0.000 1.007 8 Q CA -0.948 55.044 55.803 0.315 0.000 0.810 8 Q CB 1.556 30.388 28.738 0.156 0.000 1.264 8 Q HN 0.650 nan 8.270 nan 0.000 0.452 9 L N 3.618 124.508 121.223 -0.555 0.000 2.453 9 L HA 0.129 4.469 4.340 0.000 0.000 0.272 9 L C 0.377 176.982 176.870 -0.441 0.000 1.182 9 L CA 1.187 55.379 54.840 -1.081 0.000 0.858 9 L CB 0.705 41.954 42.059 -1.350 0.000 1.120 9 L HN 0.834 nan 8.230 nan 0.000 0.474 10 Q N 2.743 122.349 119.800 -0.323 0.000 2.471 10 Q HA 0.191 4.531 4.340 0.000 0.000 0.259 10 Q C -0.194 175.746 176.000 -0.101 0.000 0.850 10 Q CA 0.262 55.978 55.803 -0.143 0.000 0.981 10 Q CB 1.088 29.799 28.738 -0.045 0.000 1.180 10 Q HN 0.758 nan 8.270 nan 0.000 0.571 11 Q N 0.385 120.128 119.800 -0.094 0.000 2.320 11 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 11 Q C -1.909 174.108 176.000 0.028 0.000 1.023 11 Q CA -0.331 55.464 55.803 -0.013 0.000 0.855 11 Q CB 2.700 31.454 28.738 0.026 0.000 1.367 11 Q HN -0.066 nan 8.270 nan 0.000 0.406 12 V N 4.268 124.235 119.914 0.089 0.000 2.604 12 V HA 0.618 4.738 4.120 0.000 0.000 0.305 12 V C -0.881 175.337 176.094 0.206 0.000 1.043 12 V CA -0.732 61.672 62.300 0.173 0.000 0.888 12 V CB 1.919 33.873 31.823 0.219 0.000 0.995 12 V HN 0.774 nan 8.190 nan 0.000 0.429 13 L N 5.560 126.931 121.223 0.247 0.000 2.441 13 L HA 0.661 5.001 4.340 0.000 0.000 0.270 13 L C -0.950 176.090 176.870 0.283 0.000 0.973 13 L CA -0.293 54.686 54.840 0.231 0.000 0.842 13 L CB 1.546 43.694 42.059 0.149 0.000 1.239 13 L HN 0.645 nan 8.230 nan 0.000 0.406 14 M N 5.650 125.373 119.600 0.204 0.000 2.268 14 M HA 0.426 4.906 4.480 0.000 0.000 0.344 14 M C -0.660 175.686 176.300 0.077 0.000 1.106 14 M CA -0.600 54.785 55.300 0.142 0.000 1.010 14 M CB 1.980 34.612 32.600 0.054 0.000 1.649 14 M HN 0.546 nan 8.290 nan 0.000 0.443 15 M N 3.411 123.055 119.600 0.074 0.000 2.103 15 M HA 0.355 4.835 4.480 0.000 0.000 0.350 15 M C -0.783 175.468 176.300 -0.082 0.000 1.100 15 M CA -0.071 55.238 55.300 0.015 0.000 1.042 15 M CB 0.826 33.474 32.600 0.081 0.000 1.368 15 M HN 0.555 nan 8.290 nan 0.000 0.404 16 S N 2.777 118.396 115.700 -0.136 0.000 2.654 16 S HA 0.581 5.051 4.470 0.000 0.000 0.283 16 S C 0.375 174.861 174.600 -0.191 0.000 1.180 16 S CA -0.662 57.429 58.200 -0.181 0.000 1.021 16 S CB 0.903 63.938 63.200 -0.274 0.000 1.018 16 S HN 0.806 nan 8.310 nan 0.000 0.532 17 R N 1.918 122.325 120.500 -0.155 0.000 2.700 17 R HA 0.444 4.784 4.340 0.000 0.000 0.377 17 R C -0.073 176.119 176.300 -0.180 0.000 1.130 17 R CA 0.516 56.517 56.100 -0.165 0.000 1.055 17 R CB -0.363 29.896 30.300 -0.069 0.000 1.387 17 R HN 0.919 nan 8.270 nan 0.000 0.580 18 A N 0.746 123.444 122.820 -0.203 0.000 2.447 18 A HA -0.279 4.041 4.320 0.000 0.000 0.686 18 A C -0.702 176.831 177.584 -0.086 0.000 0.169 18 A CA 0.727 52.668 52.037 -0.159 0.000 0.110 18 A CB -0.772 18.100 19.000 -0.213 0.000 3.968 18 A HN 0.714 nan 8.150 nan 0.000 0.548 19 N N -0.752 117.914 118.700 -0.057 0.000 2.645 19 N HA 0.638 5.378 4.740 0.000 0.000 0.308 19 N C 0.397 175.901 175.510 -0.010 0.000 1.335 19 N CA -0.331 52.697 53.050 -0.037 0.000 0.909 19 N CB 0.129 38.586 38.487 -0.050 0.000 1.109 19 N HN 0.840 nan 8.380 nan 0.000 0.555 20 L N 1.395 122.627 121.223 0.016 0.000 2.700 20 L HA -0.038 4.302 4.340 0.000 0.000 0.276 20 L C -0.297 176.600 176.870 0.044 0.000 1.200 20 L CA 0.688 55.582 54.840 0.089 0.000 0.951 20 L CB -0.310 41.830 42.059 0.136 0.000 1.226 20 L HN 0.627 nan 8.230 nan 0.000 0.489 21 R N 3.955 124.458 120.500 0.005 0.000 2.888 21 R HA 0.824 5.165 4.340 0.000 0.000 0.266 21 R C -0.754 175.352 176.300 -0.323 0.000 1.020 21 R CA -0.873 55.166 56.100 -0.102 0.000 0.963 21 R CB 1.146 31.388 30.300 -0.096 0.000 1.197 21 R HN 0.495 nan 8.270 nan 0.000 0.481 22 A N 1.637 124.149 122.820 -0.515 0.000 2.332 22 A HA 0.484 4.804 4.320 0.000 0.000 0.258 22 A C -2.155 174.995 177.584 -0.724 0.000 1.087 22 A CA -1.640 49.719 52.037 -1.131 0.000 0.802 22 A CB -0.257 18.192 19.000 -0.918 0.000 1.042 22 A HN 0.526 nan 8.150 nan 0.000 0.489 23 P HA 0.119 nan 4.420 nan 0.000 0.266 23 P C -0.627 176.473 177.300 -0.333 0.000 1.195 23 P CA -0.147 62.693 63.100 -0.433 0.000 0.768 23 P CB 0.204 31.666 31.700 -0.397 0.000 0.838 24 L N 2.580 123.657 121.223 -0.244 0.000 2.584 24 L HA -0.033 4.307 4.340 0.000 0.000 0.272 24 L C 1.666 178.432 176.870 -0.174 0.000 1.195 24 L CA 0.725 55.457 54.840 -0.180 0.000 0.920 24 L CB -0.920 41.054 42.059 -0.141 0.000 1.173 24 L HN 0.483 nan 8.230 nan 0.000 0.489 25 A N 4.009 126.745 122.820 -0.140 0.000 1.972 25 A HA -0.174 4.146 4.320 0.000 0.000 0.219 25 A C 1.796 179.322 177.584 -0.097 0.000 1.169 25 A CA 1.389 53.358 52.037 -0.114 0.000 0.635 25 A CB -0.501 18.451 19.000 -0.079 0.000 0.810 25 A HN 0.881 nan 8.150 nan 0.000 0.446 26 N N 1.059 119.708 118.700 -0.086 0.000 2.334 26 N HA -0.138 4.602 4.740 0.000 0.000 0.187 26 N C 0.356 175.821 175.510 -0.075 0.000 1.016 26 N CA 1.255 54.266 53.050 -0.064 0.000 0.879 26 N CB -0.482 37.974 38.487 -0.052 0.000 0.965 26 N HN 0.472 nan 8.380 nan 0.000 0.438 27 N N 0.131 118.762 118.700 -0.114 0.000 2.230 27 N HA 0.097 4.837 4.740 0.000 0.000 0.202 27 N C 1.646 177.059 175.510 -0.162 0.000 1.119 27 N CA 0.098 53.068 53.050 -0.135 0.000 0.851 27 N CB 0.171 38.550 38.487 -0.181 0.000 0.990 27 N HN 0.256 nan 8.380 nan 0.000 0.497 28 G N 1.294 110.009 108.800 -0.142 0.000 2.513 28 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 28 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 28 G C 1.624 176.461 174.900 -0.106 0.000 1.160 28 G CA 1.572 46.586 45.100 -0.143 0.000 0.767 28 G HN 0.486 nan 8.290 nan 0.000 0.571 29 S N -0.360 115.305 115.700 -0.058 0.000 2.461 29 S HA 0.022 4.492 4.470 0.000 0.000 0.228 29 S C 2.244 176.842 174.600 -0.003 0.000 1.005 29 S CA 1.240 59.429 58.200 -0.019 0.000 0.942 29 S CB 0.118 63.315 63.200 -0.005 0.000 0.776 29 S HN 0.468 nan 8.310 nan 0.000 0.514 30 V N 0.511 120.409 119.914 -0.027 0.000 3.041 30 V HA 0.176 4.296 4.120 0.000 0.000 0.260 30 V C 1.772 177.885 176.094 0.032 0.000 1.105 30 V CA 0.971 63.274 62.300 0.004 0.000 1.125 30 V CB -0.436 31.378 31.823 -0.015 0.000 0.730 30 V HN 0.442 nan 8.190 nan 0.000 0.479 31 L N 0.268 121.463 121.223 -0.046 0.000 2.209 31 L HA 0.104 4.444 4.340 0.000 0.000 0.207 31 L C 2.547 179.624 176.870 0.345 0.000 1.094 31 L CA 1.836 56.669 54.840 -0.012 0.000 0.790 31 L CB -0.794 40.858 42.059 -0.679 0.000 0.932 31 L HN 0.376 nan 8.230 nan 0.000 0.447 32 E N -0.284 120.036 120.200 0.199 0.000 2.107 32 E HA -0.189 4.161 4.350 0.000 0.000 0.191 32 E C 1.878 178.603 176.600 0.207 0.000 0.982 32 E CA 1.015 57.576 56.400 0.270 0.000 0.809 32 E CB 0.181 29.971 29.700 0.149 0.000 0.756 32 E HN 0.465 nan 8.360 nan 0.000 0.459 33 Q N 0.231 120.120 119.800 0.148 0.000 2.079 33 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 33 Q C 2.194 178.272 176.000 0.131 0.000 0.974 33 Q CA 1.159 57.025 55.803 0.106 0.000 0.840 33 Q CB -0.173 28.615 28.738 0.083 0.000 0.898 33 Q HN 0.148 nan 8.270 nan 0.000 0.430 34 S N 0.033 115.873 115.700 0.233 0.000 2.603 34 S HA -0.010 4.460 4.470 0.000 0.000 0.229 34 S C 0.765 175.555 174.600 0.316 0.000 0.972 34 S CA 0.411 58.819 58.200 0.346 0.000 0.935 34 S CB 0.105 63.534 63.200 0.382 0.000 0.769 34 S HN 0.294 nan 8.310 nan 0.000 0.536 35 T N 0.391 115.065 114.554 0.200 0.000 2.893 35 T HA 0.282 4.632 4.350 0.000 0.000 0.337 35 T C -2.784 171.900 174.700 -0.027 0.000 1.587 35 T CA -1.088 61.048 62.100 0.059 0.000 1.066 35 T CB 1.788 70.669 68.868 0.021 0.000 1.414 35 T HN -0.233 nan 8.240 nan 0.000 0.488 36 P HA 0.168 nan 4.420 nan 0.000 0.249 36 P C -0.055 177.129 177.300 -0.193 0.000 1.229 36 P CA -0.054 62.968 63.100 -0.131 0.000 0.788 36 P CB 0.144 31.757 31.700 -0.145 0.000 1.072 37 N N 1.243 119.733 118.700 -0.350 0.000 2.445 37 N HA 0.098 4.838 4.740 0.000 0.000 0.264 37 N C 0.218 175.588 175.510 -0.233 0.000 1.227 37 N CA -0.082 52.675 53.050 -0.488 0.000 0.963 37 N CB 0.936 38.680 38.487 -1.240 0.000 1.188 37 N HN 0.022 nan 8.380 nan 0.000 0.491 38 K N 0.589 120.931 120.400 -0.097 0.000 2.205 38 K HA 0.177 4.497 4.320 0.000 0.000 0.279 38 K C -1.018 175.702 176.600 0.199 0.000 1.027 38 K CA -0.409 55.937 56.287 0.098 0.000 0.932 38 K CB 0.561 33.128 32.500 0.111 0.000 1.032 38 K HN 0.414 nan 8.250 nan 0.000 0.466 39 W N 5.450 126.921 121.300 0.286 0.000 2.361 39 W HA 0.260 4.920 4.660 0.000 0.000 0.309 39 W C -1.489 175.106 176.519 0.126 0.000 1.122 39 W CA -1.556 55.932 57.345 0.238 0.000 1.208 39 W CB 0.781 30.365 29.460 0.207 0.000 1.246 39 W HN 0.552 nan 8.180 nan 0.000 0.490 40 P HA -0.058 nan 4.420 nan 0.000 0.270 40 P C -0.469 176.948 177.300 0.196 0.000 1.221 40 P CA 0.101 63.247 63.100 0.076 0.000 0.788 40 P CB 0.979 32.512 31.700 -0.280 0.000 0.904 41 E N -0.392 119.921 120.200 0.188 0.000 2.280 41 E HA 0.442 4.792 4.350 0.000 0.000 0.261 41 E C -1.238 175.509 176.600 0.244 0.000 1.088 41 E CA -0.295 56.260 56.400 0.259 0.000 0.915 41 E CB 0.592 30.407 29.700 0.191 0.000 1.141 41 E HN 0.323 nan 8.360 nan 0.000 0.433 42 W N 0.625 122.042 121.300 0.194 0.000 3.033 42 W HA 0.204 4.864 4.660 0.000 0.000 0.336 42 W C -0.040 176.540 176.519 0.101 0.000 1.173 42 W CA -0.444 57.010 57.345 0.181 0.000 1.185 42 W CB 1.337 30.894 29.460 0.162 0.000 1.425 42 W HN 0.584 nan 8.180 nan 0.000 0.536 43 D N -0.252 120.322 120.400 0.291 0.000 2.348 43 D HA 0.032 4.672 4.640 0.000 0.000 0.211 43 D C 0.163 176.564 176.300 0.169 0.000 0.998 43 D CA 0.476 54.581 54.000 0.175 0.000 0.873 43 D CB -0.169 40.692 40.800 0.102 0.000 0.925 43 D HN -0.013 nan 8.370 nan 0.000 0.524 44 V N 2.111 122.158 119.914 0.221 0.000 2.532 44 V HA 0.335 4.455 4.120 0.000 0.000 0.295 44 V C -1.710 174.444 176.094 0.100 0.000 1.041 44 V CA -1.650 60.733 62.300 0.139 0.000 0.926 44 V CB 2.069 33.967 31.823 0.125 0.000 0.992 44 V HN 0.077 nan 8.190 nan 0.000 0.457 45 P HA 0.221 nan 4.420 nan 0.000 0.302 45 P C 0.950 178.229 177.300 -0.034 0.000 1.301 45 P CA 0.433 63.546 63.100 0.022 0.000 0.745 45 P CB 0.155 31.866 31.700 0.019 0.000 1.331 46 G N -0.140 108.633 108.800 -0.045 0.000 3.615 46 G HA2 -0.247 3.713 3.960 0.000 0.000 0.463 46 G HA3 -0.247 3.713 3.960 0.000 0.000 0.463 46 G C 0.774 175.591 174.900 -0.140 0.000 0.884 46 G CA 0.979 46.028 45.100 -0.084 0.000 0.733 46 G HN 0.835 nan 8.290 nan 0.000 1.300 47 G N -0.491 108.239 108.800 -0.117 0.000 4.873 47 G HA2 0.542 4.502 3.960 0.000 0.000 0.314 47 G HA3 0.542 4.502 3.960 0.000 0.000 0.314 47 G C 0.070 174.913 174.900 -0.095 0.000 1.426 47 G CA -0.092 44.923 45.100 -0.141 0.000 1.136 47 G HN 0.562 nan 8.290 nan 0.000 0.589 48 Q N 0.154 119.904 119.800 -0.084 0.000 2.205 48 Q HA 0.501 4.841 4.340 0.000 0.000 0.249 48 Q C 0.049 176.026 176.000 -0.038 0.000 0.948 48 Q CA -1.004 54.776 55.803 -0.039 0.000 0.895 48 Q CB 2.272 31.005 28.738 -0.009 0.000 1.249 48 Q HN 0.409 nan 8.270 nan 0.000 0.458 49 L N -0.974 120.246 121.223 -0.006 0.000 2.436 49 L HA 0.431 4.771 4.340 0.000 0.000 0.265 49 L C 0.240 177.128 176.870 0.029 0.000 1.168 49 L CA -0.307 54.532 54.840 -0.003 0.000 0.815 49 L CB -0.161 41.894 42.059 -0.007 0.000 1.109 49 L HN 0.656 nan 8.230 nan 0.000 0.462 50 T N -1.543 113.038 114.554 0.044 0.000 2.824 50 T HA 0.303 4.653 4.350 0.000 0.000 0.277 50 T C 1.071 175.768 174.700 -0.006 0.000 0.975 50 T CA 0.105 62.257 62.100 0.086 0.000 0.966 50 T CB 0.367 69.354 68.868 0.198 0.000 1.054 50 T HN 0.681 nan 8.240 nan 0.000 0.533 51 T N -0.141 114.416 114.554 0.006 0.000 2.867 51 T HA -0.035 4.315 4.350 0.000 0.000 0.268 51 T C 1.843 176.452 174.700 -0.152 0.000 1.057 51 T CA 1.276 63.344 62.100 -0.054 0.000 1.136 51 T CB -0.282 68.588 68.868 0.003 0.000 0.874 51 T HN 0.721 nan 8.240 nan 0.000 0.466 52 K N 0.730 121.080 120.400 -0.083 0.000 2.057 52 K HA -0.032 4.288 4.320 0.000 0.000 0.206 52 K C 2.532 179.047 176.600 -0.142 0.000 1.050 52 K CA 1.264 57.499 56.287 -0.088 0.000 0.935 52 K CB -0.539 31.948 32.500 -0.023 0.000 0.715 52 K HN 0.313 nan 8.250 nan 0.000 0.439 53 G N 0.109 108.836 108.800 -0.122 0.000 2.469 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 53 G C 1.491 176.173 174.900 -0.364 0.000 1.150 53 G CA 0.994 46.002 45.100 -0.154 0.000 0.763 53 G HN 0.493 nan 8.290 nan 0.000 0.561 54 G N 0.219 108.580 108.800 -0.732 0.000 2.402 54 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 54 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 54 G C 1.772 176.071 174.900 -1.001 0.000 1.162 54 G CA 1.161 45.206 45.100 -1.757 0.000 0.777 54 G HN 0.333 nan 8.290 nan 0.000 0.539 55 V N 0.899 120.461 119.914 -0.587 0.000 2.343 55 V HA -0.106 4.014 4.120 0.000 0.000 0.247 55 V C 2.868 178.733 176.094 -0.381 0.000 1.051 55 V CA 1.314 63.368 62.300 -0.410 0.000 1.036 55 V CB -0.449 31.220 31.823 -0.256 0.000 0.654 55 V HN 0.315 nan 8.190 nan 0.000 0.451 56 L N -0.177 120.947 121.223 -0.166 0.000 2.141 56 L HA -0.161 4.179 4.340 0.000 0.000 0.209 56 L C 2.593 179.486 176.870 0.037 0.000 1.094 56 L CA 1.478 56.343 54.840 0.041 0.000 0.763 56 L CB -0.366 41.700 42.059 0.011 0.000 0.908 56 L HN 0.350 nan 8.230 nan 0.000 0.437 57 E N -0.304 119.863 120.200 -0.055 0.000 2.216 57 E HA -0.122 4.228 4.350 0.000 0.000 0.192 57 E C 2.061 178.731 176.600 0.117 0.000 0.988 57 E CA 0.713 57.161 56.400 0.080 0.000 0.834 57 E CB 0.030 29.780 29.700 0.083 0.000 0.772 57 E HN 0.175 nan 8.360 nan 0.000 0.479 58 V N 0.224 120.115 119.914 -0.037 0.000 2.358 58 V HA -0.259 3.861 4.120 0.000 0.000 0.246 58 V C 1.740 177.820 176.094 -0.024 0.000 1.047 58 V CA 1.894 64.151 62.300 -0.072 0.000 1.035 58 V CB -0.650 31.046 31.823 -0.213 0.000 0.658 58 V HN 0.394 nan 8.190 nan 0.000 0.452 59 Y N -1.562 118.769 120.300 0.053 0.000 2.181 59 Y HA -0.304 4.246 4.550 0.000 0.000 0.288 59 Y C 2.553 178.536 175.900 0.139 0.000 1.146 59 Y CA 1.627 59.779 58.100 0.086 0.000 1.164 59 Y CB -0.289 38.193 38.460 0.036 0.000 0.982 59 Y HN 0.208 nan 8.280 nan 0.000 0.515 60 M N 0.242 120.020 119.600 0.297 0.000 2.108 60 M HA -0.117 4.363 4.480 0.000 0.000 0.261 60 M C 2.223 178.714 176.300 0.318 0.000 1.066 60 M CA 1.938 57.428 55.300 0.315 0.000 1.107 60 M CB -0.851 31.945 32.600 0.327 0.000 1.356 60 M HN 0.210 nan 8.290 nan 0.000 0.406 61 G N -2.354 106.470 108.800 0.040 0.000 2.421 61 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 61 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 61 G C 1.383 176.087 174.900 -0.326 0.000 1.143 61 G CA 1.123 45.838 45.100 -0.643 0.000 0.784 61 G HN 0.619 nan 8.290 nan 0.000 0.541 62 H N -0.918 118.069 119.070 -0.138 0.000 2.389 62 H HA -0.087 4.469 4.556 0.000 0.000 0.299 62 H C 2.023 177.357 175.328 0.011 0.000 1.081 62 H CA 1.489 57.491 56.048 -0.077 0.000 1.345 62 H CB -0.365 29.417 29.762 0.034 0.000 1.393 62 H HN 0.380 nan 8.280 nan 0.000 0.520 63 Y N -0.428 119.810 120.300 -0.104 0.000 2.200 63 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 63 Y C 2.255 178.145 175.900 -0.016 0.000 1.137 63 Y CA 1.639 59.681 58.100 -0.096 0.000 1.163 63 Y CB -0.274 38.199 38.460 0.021 0.000 0.988 63 Y HN 0.247 nan 8.280 nan 0.000 0.518 64 M N 0.877 120.503 119.600 0.042 0.000 2.117 64 M HA -0.142 4.338 4.480 0.000 0.000 0.262 64 M C 2.367 178.648 176.300 -0.032 0.000 1.065 64 M CA 2.026 57.388 55.300 0.102 0.000 1.114 64 M CB -0.528 32.273 32.600 0.336 0.000 1.361 64 M HN 0.377 nan 8.290 nan 0.000 0.408 65 R N -0.054 120.303 120.500 -0.239 0.000 2.070 65 R HA -0.134 4.207 4.340 0.000 0.000 0.233 65 R C 1.908 178.075 176.300 -0.223 0.000 1.137 65 R CA 2.100 58.020 56.100 -0.300 0.000 0.945 65 R CB -0.783 29.235 30.300 -0.470 0.000 0.845 65 R HN 0.428 nan 8.270 nan 0.000 0.430 66 E N -0.483 119.524 120.200 -0.322 0.000 2.097 66 E HA -0.256 4.094 4.350 0.000 0.000 0.196 66 E C 1.636 178.126 176.600 -0.183 0.000 1.000 66 E CA 1.516 57.760 56.400 -0.260 0.000 0.804 66 E CB -0.327 29.180 29.700 -0.322 0.000 0.740 66 E HN 0.524 nan 8.360 nan 0.000 0.454 67 W N 1.035 122.096 121.300 -0.397 0.000 2.381 67 W HA -0.154 4.506 4.660 0.000 0.000 0.301 67 W C 1.815 178.263 176.519 -0.118 0.000 1.205 67 W CA 0.766 57.936 57.345 -0.293 0.000 1.285 67 W CB -0.266 28.941 29.460 -0.422 0.000 1.133 67 W HN -0.001 nan 8.180 nan 0.000 0.521 68 L N 0.996 122.049 121.223 -0.284 0.000 2.056 68 L HA -0.056 4.284 4.340 0.000 0.000 0.207 68 L C 2.637 179.330 176.870 -0.295 0.000 1.078 68 L CA 2.263 56.879 54.840 -0.374 0.000 0.749 68 L CB -1.770 40.264 42.059 -0.042 0.000 0.901 68 L HN 0.105 nan 8.230 nan 0.000 0.433 69 A N -0.842 121.872 122.820 -0.178 0.000 1.855 69 A HA -0.250 4.070 4.320 0.000 0.000 0.215 69 A C 2.296 179.788 177.584 -0.153 0.000 1.191 69 A CA 1.598 53.563 52.037 -0.120 0.000 0.613 69 A CB -0.676 18.282 19.000 -0.069 0.000 0.829 69 A HN 0.502 nan 8.150 nan 0.000 0.442 70 E N -0.642 119.451 120.200 -0.178 0.000 2.219 70 E HA -0.251 4.099 4.350 0.000 0.000 0.198 70 E C 1.041 177.538 176.600 -0.172 0.000 0.998 70 E CA 1.320 57.635 56.400 -0.142 0.000 0.818 70 E CB -0.062 29.570 29.700 -0.114 0.000 0.741 70 E HN 0.540 nan 8.360 nan 0.000 0.477 71 Q N -0.826 118.777 119.800 -0.330 0.000 2.246 71 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 71 Q C 1.012 176.866 176.000 -0.243 0.000 0.883 71 Q CA 0.657 56.270 55.803 -0.318 0.000 0.952 71 Q CB 0.951 29.291 28.738 -0.664 0.000 1.078 71 Q HN 0.485 nan 8.270 nan 0.000 0.493 72 G N 0.921 109.616 108.800 -0.175 0.000 2.168 72 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 72 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 72 G C 0.961 175.782 174.900 -0.132 0.000 0.977 72 G CA 0.749 45.776 45.100 -0.122 0.000 0.659 72 G HN 0.267 nan 8.290 nan 0.000 0.533 73 M N -0.868 118.624 119.600 -0.180 0.000 2.349 73 M HA 0.254 4.734 4.480 0.000 0.000 0.266 73 M C 1.025 177.284 176.300 -0.068 0.000 1.076 73 M CA 1.209 56.425 55.300 -0.140 0.000 1.126 73 M CB -0.187 32.307 32.600 -0.176 0.000 1.392 73 M HN 0.173 nan 8.290 nan 0.000 0.440 74 V N 0.072 119.957 119.914 -0.049 0.000 3.232 74 V HA 0.336 4.456 4.120 0.000 0.000 0.303 74 V C -0.890 175.205 176.094 0.001 0.000 1.311 74 V CA -1.262 61.042 62.300 0.006 0.000 1.061 74 V CB 2.951 34.844 31.823 0.117 0.000 1.085 74 V HN 0.086 nan 8.190 nan 0.000 0.447 75 K N 0.749 121.162 120.400 0.021 0.000 2.166 75 K HA 0.660 4.980 4.320 0.000 0.000 0.245 75 K C -0.320 176.302 176.600 0.037 0.000 0.967 75 K CA -0.455 55.840 56.287 0.013 0.000 0.863 75 K CB 1.535 34.040 32.500 0.007 0.000 1.107 75 K HN 0.767 nan 8.250 nan 0.000 0.436 76 S N -1.074 114.638 115.700 0.020 0.000 2.499 76 S HA 0.492 4.962 4.470 0.000 0.000 0.279 76 S C 0.595 175.217 174.600 0.036 0.000 1.219 76 S CA -0.033 58.183 58.200 0.027 0.000 1.062 76 S CB 0.583 63.788 63.200 0.009 0.000 0.978 76 S HN 0.991 nan 8.310 nan 0.000 0.489 77 G N 1.627 110.457 108.800 0.050 0.000 2.381 77 G HA2 -0.192 3.768 3.960 0.000 0.000 0.281 77 G HA3 -0.192 3.768 3.960 0.000 0.000 0.281 77 G C 0.101 175.023 174.900 0.037 0.000 0.984 77 G CA 0.535 45.661 45.100 0.044 0.000 1.339 77 G HN 1.077 nan 8.290 nan 0.000 0.485 78 E N -1.454 118.775 120.200 0.047 0.000 1.741 78 E HA 0.027 4.377 4.350 0.000 0.000 0.200 78 E C 0.724 177.340 176.600 0.028 0.000 0.960 78 E CA 0.094 56.511 56.400 0.029 0.000 1.186 78 E CB -0.354 29.357 29.700 0.019 0.000 3.975 78 E HN 1.335 nan 8.360 nan 0.000 0.827 79 c N 2.890 121.525 118.600 0.058 0.000 0.191 79 c HA -0.134 4.436 4.570 0.000 0.000 0.022 79 c C -2.232 171.831 174.090 -0.046 0.000 0.177 79 c CA 0.052 56.400 56.329 0.033 0.000 0.576 79 c CB -0.369 42.158 42.510 0.028 0.000 3.206 79 c HN 0.403 nan 8.230 nan 0.000 1.115 80 P HA 0.237 nan 4.420 nan 0.000 0.270 80 P C -2.188 175.036 177.300 -0.125 0.000 1.223 80 P CA -0.454 62.561 63.100 -0.142 0.000 0.785 80 P CB -0.099 31.454 31.700 -0.245 0.000 0.923 81 P HA 0.036 nan 4.420 nan 0.000 0.268 81 P C -1.571 175.676 177.300 -0.088 0.000 1.208 81 P CA -0.928 62.137 63.100 -0.059 0.000 0.777 81 P CB -0.759 30.930 31.700 -0.017 0.000 0.875 82 P HA -0.243 nan 4.420 nan 0.000 0.227 82 P C 0.668 177.725 177.300 -0.404 0.000 1.106 82 P CA 2.209 65.121 63.100 -0.313 0.000 0.998 82 P CB -0.531 30.958 31.700 -0.351 0.000 0.769 83 Y N -1.476 118.822 120.300 -0.003 0.000 2.625 83 Y HA 0.170 4.720 4.550 0.000 0.000 0.285 83 Y C 2.283 178.196 175.900 0.022 0.000 1.168 83 Y CA 0.171 58.289 58.100 0.029 0.000 1.250 83 Y CB -0.758 37.718 38.460 0.028 0.000 1.130 83 Y HN -0.047 nan 8.280 nan 0.000 0.526 84 T N -0.709 113.882 114.554 0.061 0.000 2.652 84 T HA -0.091 4.259 4.350 0.000 0.000 0.267 84 T C 0.765 175.489 174.700 0.041 0.000 1.039 84 T CA 1.096 63.205 62.100 0.014 0.000 1.153 84 T CB -0.334 68.477 68.868 -0.094 0.000 0.863 84 T HN -0.060 nan 8.240 nan 0.000 0.428 85 V N 0.878 120.789 119.914 -0.006 0.000 2.472 85 V HA 0.485 4.605 4.120 0.000 0.000 0.290 85 V C -1.023 175.200 176.094 0.215 0.000 1.037 85 V CA -1.193 61.154 62.300 0.077 0.000 0.908 85 V CB 1.153 32.941 31.823 -0.059 0.000 0.985 85 V HN 0.404 nan 8.190 nan 0.000 0.454 86 Y N 3.457 123.864 120.300 0.178 0.000 2.332 86 Y HA 0.720 5.270 4.550 0.000 0.000 0.326 86 Y C -0.026 176.053 175.900 0.299 0.000 0.978 86 Y CA -0.571 57.677 58.100 0.247 0.000 1.205 86 Y CB 1.214 39.799 38.460 0.208 0.000 1.131 86 Y HN 0.784 nan 8.280 nan 0.000 0.462 87 A N 5.893 128.620 122.820 -0.156 0.000 2.304 87 A HA 0.613 4.933 4.320 0.000 0.000 0.323 87 A C -2.274 175.300 177.584 -0.017 0.000 1.195 87 A CA -0.487 51.539 52.037 -0.018 0.000 0.826 87 A CB 0.529 19.566 19.000 0.062 0.000 1.184 87 A HN 0.677 nan 8.150 nan 0.000 0.496 88 Y N 1.883 122.160 120.300 -0.039 0.000 2.354 88 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 88 Y C -0.495 175.458 175.900 0.088 0.000 1.011 88 Y CA -1.310 56.840 58.100 0.083 0.000 1.099 88 Y CB 1.266 39.853 38.460 0.211 0.000 1.179 88 Y HN 1.012 nan 8.280 nan 0.000 0.442 89 A N 5.134 128.033 122.820 0.132 0.000 2.469 89 A HA 0.640 4.960 4.320 0.000 0.000 0.299 89 A C -1.104 176.374 177.584 -0.177 0.000 1.098 89 A CA -1.010 50.846 52.037 -0.301 0.000 0.737 89 A CB 1.171 20.054 19.000 -0.194 0.000 1.312 89 A HN 0.921 nan 8.150 nan 0.000 0.414 90 N N -0.402 118.006 118.700 -0.486 0.000 2.483 90 N HA 0.281 5.021 4.740 0.000 0.000 0.269 90 N C 0.462 175.973 175.510 0.002 0.000 1.209 90 N CA 0.062 53.110 53.050 -0.004 0.000 0.969 90 N CB 0.858 39.435 38.487 0.150 0.000 1.173 90 N HN 0.447 nan 8.380 nan 0.000 0.475 91 S N 0.175 115.932 115.700 0.096 0.000 2.951 91 S HA -0.049 4.421 4.470 0.000 0.000 0.246 91 S C 0.345 174.919 174.600 -0.044 0.000 0.999 91 S CA 0.146 58.348 58.200 0.002 0.000 1.051 91 S CB -1.016 62.238 63.200 0.090 0.000 0.815 91 S HN 0.426 nan 8.310 nan 0.000 0.540 92 L N 1.222 122.416 121.223 -0.049 0.000 2.325 92 L HA 0.322 4.662 4.340 0.000 0.000 0.278 92 L C 1.665 178.490 176.870 -0.074 0.000 1.023 92 L CA -0.743 54.077 54.840 -0.032 0.000 0.811 92 L CB 1.342 43.423 42.059 0.037 0.000 1.249 92 L HN 0.124 nan 8.230 nan 0.000 0.431 93 Q N 2.698 122.465 119.800 -0.055 0.000 2.045 93 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 93 Q C 1.909 177.885 176.000 -0.040 0.000 0.991 93 Q CA 2.106 57.879 55.803 -0.051 0.000 0.851 93 Q CB -0.053 28.670 28.738 -0.025 0.000 0.911 93 Q HN 0.662 nan 8.270 nan 0.000 0.418 94 R N -0.331 120.150 120.500 -0.032 0.000 2.132 94 R HA -0.191 4.149 4.340 0.000 0.000 0.233 94 R C 2.432 178.685 176.300 -0.079 0.000 1.125 94 R CA 3.135 59.212 56.100 -0.038 0.000 0.914 94 R CB -0.769 29.514 30.300 -0.028 0.000 0.845 94 R HN 0.507 nan 8.270 nan 0.000 0.431 95 T N -1.410 113.053 114.554 -0.152 0.000 2.788 95 T HA -0.134 4.216 4.350 0.000 0.000 0.268 95 T C 1.935 176.533 174.700 -0.170 0.000 1.044 95 T CA 1.335 63.286 62.100 -0.248 0.000 1.139 95 T CB -0.792 67.832 68.868 -0.406 0.000 0.867 95 T HN 0.216 nan 8.240 nan 0.000 0.454 96 V N 1.609 121.443 119.914 -0.132 0.000 2.453 96 V HA 0.146 4.266 4.120 0.000 0.000 0.247 96 V C 2.852 178.926 176.094 -0.032 0.000 1.048 96 V CA 1.651 63.893 62.300 -0.096 0.000 1.049 96 V CB -1.171 30.543 31.823 -0.181 0.000 0.672 96 V HN 0.632 nan 8.190 nan 0.000 0.457 97 A N 0.427 123.246 122.820 -0.002 0.000 1.877 97 A HA -0.219 4.101 4.320 0.000 0.000 0.216 97 A C 2.546 180.273 177.584 0.240 0.000 1.186 97 A CA 2.779 54.872 52.037 0.094 0.000 0.620 97 A CB -1.432 17.661 19.000 0.155 0.000 0.822 97 A HN 0.756 nan 8.150 nan 0.000 0.443 98 T N -1.897 112.757 114.554 0.168 0.000 2.881 98 T HA 0.053 4.403 4.350 0.000 0.000 0.270 98 T C 1.810 176.631 174.700 0.202 0.000 1.068 98 T CA 1.820 64.037 62.100 0.195 0.000 1.131 98 T CB -0.446 68.442 68.868 0.033 0.000 0.871 98 T HN 0.556 nan 8.240 nan 0.000 0.479 99 A N 1.332 124.214 122.820 0.103 0.000 1.929 99 A HA -0.022 4.298 4.320 0.000 0.000 0.216 99 A C 2.465 180.147 177.584 0.163 0.000 1.176 99 A CA 1.362 53.471 52.037 0.120 0.000 0.628 99 A CB -0.632 18.390 19.000 0.036 0.000 0.816 99 A HN 0.695 nan 8.150 nan 0.000 0.444 100 Q N -1.281 118.563 119.800 0.073 0.000 2.050 100 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 100 Q C 1.843 177.826 176.000 -0.028 0.000 0.980 100 Q CA 1.606 57.389 55.803 -0.033 0.000 0.840 100 Q CB -0.355 28.276 28.738 -0.178 0.000 0.898 100 Q HN 0.727 nan 8.270 nan 0.000 0.424 101 F N -0.144 119.833 119.950 0.044 0.000 2.134 101 F HA -0.197 4.330 4.527 0.000 0.000 0.299 101 F C 2.108 177.932 175.800 0.040 0.000 1.097 101 F CA 0.997 59.009 58.000 0.021 0.000 1.264 101 F CB -0.337 38.670 39.000 0.012 0.000 1.001 101 F HN 0.041 nan 8.300 nan 0.000 0.479 102 F N 0.770 120.827 119.950 0.179 0.000 2.069 102 F HA -0.253 4.274 4.527 0.000 0.000 0.298 102 F C 2.209 178.050 175.800 0.068 0.000 1.113 102 F CA 1.453 59.514 58.000 0.101 0.000 1.214 102 F CB -0.462 38.588 39.000 0.083 0.000 0.978 102 F HN -0.187 nan 8.300 nan 0.000 0.474 103 I N 0.226 120.870 120.570 0.123 0.000 2.179 103 I HA -0.266 3.904 4.170 0.000 0.000 0.242 103 I C 2.360 178.471 176.117 -0.010 0.000 1.088 103 I CA 1.836 63.183 61.300 0.077 0.000 1.357 103 I CB -1.901 36.211 38.000 0.187 0.000 1.051 103 I HN 0.175 nan 8.210 nan 0.000 0.409 104 T N 0.661 115.210 114.554 -0.009 0.000 2.881 104 T HA -0.096 4.254 4.350 0.000 0.000 0.270 104 T C 1.849 176.508 174.700 -0.067 0.000 1.068 104 T CA 1.346 63.429 62.100 -0.029 0.000 1.131 104 T CB -0.558 68.278 68.868 -0.054 0.000 0.871 104 T HN 0.552 nan 8.240 nan 0.000 0.479 105 G N 0.658 109.389 108.800 -0.115 0.000 2.408 105 G HA2 0.128 4.088 3.960 0.000 0.000 0.215 105 G HA3 0.128 4.088 3.960 0.000 0.000 0.215 105 G C 1.739 176.477 174.900 -0.270 0.000 1.156 105 G CA 0.672 45.682 45.100 -0.151 0.000 0.793 105 G HN 0.554 nan 8.290 nan 0.000 0.535 106 A N -0.036 122.464 122.820 -0.533 0.000 1.930 106 A HA 0.441 4.761 4.320 0.000 0.000 0.215 106 A C 0.660 177.599 177.584 -1.074 0.000 1.176 106 A CA 0.390 51.881 52.037 -0.910 0.000 0.632 106 A CB -0.072 18.148 19.000 -1.299 0.000 0.819 106 A HN 0.284 nan 8.150 nan 0.000 0.445 107 F N 0.004 119.901 119.950 -0.089 0.000 2.622 107 F HA 0.337 4.864 4.527 0.000 0.000 0.338 107 F C -2.809 172.966 175.800 -0.041 0.000 1.334 107 F CA -2.355 55.616 58.000 -0.048 0.000 1.179 107 F CB 1.102 40.079 39.000 -0.038 0.000 1.471 107 F HN -0.051 nan 8.300 nan 0.000 0.576 108 P HA 0.146 nan 4.420 nan 0.000 0.267 108 P C 0.677 178.000 177.300 0.038 0.000 1.209 108 P CA 0.501 63.615 63.100 0.023 0.000 0.763 108 P CB 0.757 32.456 31.700 -0.002 0.000 0.816 109 G N 2.290 111.102 108.800 0.021 0.000 2.351 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.297 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.297 109 G C 0.530 175.442 174.900 0.019 0.000 1.054 109 G CA 0.031 45.138 45.100 0.012 0.000 1.123 109 G HN 0.567 nan 8.290 nan 0.000 0.512 110 c N -1.071 117.543 118.600 0.023 0.000 2.662 110 c HA 0.590 5.160 4.570 0.000 0.000 0.307 110 c C 0.685 174.759 174.090 -0.027 0.000 1.796 110 c CA 0.798 57.132 56.329 0.008 0.000 2.153 110 c CB 0.372 42.903 42.510 0.035 0.000 1.725 110 c HN 0.708 nan 8.230 nan 0.000 0.733 111 D N -0.050 120.331 120.400 -0.033 0.000 2.763 111 D HA 0.014 4.654 4.640 0.000 0.000 0.089 111 D C -1.036 175.217 176.300 -0.079 0.000 0.791 111 D CA 0.362 54.328 54.000 -0.057 0.000 1.107 111 D CB -1.313 39.446 40.800 -0.068 0.000 0.693 111 D HN 0.395 nan 8.370 nan 0.000 0.516 112 I N 2.164 122.699 120.570 -0.057 0.000 2.420 112 I HA 0.322 4.492 4.170 0.000 0.000 0.282 112 I C -1.703 174.368 176.117 -0.076 0.000 1.019 112 I CA -1.471 59.792 61.300 -0.062 0.000 1.130 112 I CB 1.602 39.587 38.000 -0.026 0.000 1.262 112 I HN -0.130 nan 8.210 nan 0.000 0.454 113 P HA 0.265 nan 4.420 nan 0.000 0.275 113 P C -0.771 176.325 177.300 -0.339 0.000 1.266 113 P CA -0.278 62.672 63.100 -0.249 0.000 0.793 113 P CB 1.555 33.054 31.700 -0.336 0.000 1.074 114 V N 0.947 120.667 119.914 -0.323 0.000 2.407 114 V HA 0.224 4.345 4.120 0.000 0.000 0.291 114 V C -0.094 175.846 176.094 -0.257 0.000 1.018 114 V CA -0.558 61.621 62.300 -0.201 0.000 0.842 114 V CB 0.543 32.364 31.823 -0.003 0.000 0.996 114 V HN 0.563 nan 8.190 nan 0.000 0.426 115 H N 4.394 123.446 119.070 -0.030 0.000 2.505 115 H HA 0.792 5.348 4.556 0.000 0.000 0.355 115 H C 0.115 175.553 175.328 0.183 0.000 1.179 115 H CA -0.305 55.706 56.048 -0.062 0.000 1.343 115 H CB 0.993 30.673 29.762 -0.136 0.000 1.501 115 H HN 0.881 nan 8.280 nan 0.000 0.569 116 H N -0.845 118.387 119.070 0.269 0.000 2.984 116 H HA 0.116 4.672 4.556 0.000 0.000 0.298 116 H C -1.234 174.216 175.328 0.203 0.000 1.378 116 H CA -1.198 55.032 56.048 0.303 0.000 1.241 116 H CB 0.769 30.656 29.762 0.208 0.000 1.894 116 H HN 0.801 nan 8.280 nan 0.000 0.511 117 Q N 1.171 121.204 119.800 0.388 0.000 2.428 117 Q HA 0.021 4.361 4.340 0.000 0.000 0.276 117 Q C 0.807 176.967 176.000 0.267 0.000 1.059 117 Q CA 0.408 56.359 55.803 0.247 0.000 0.923 117 Q CB 1.128 30.000 28.738 0.224 0.000 1.283 117 Q HN 0.824 nan 8.270 nan 0.000 0.447 118 E N 1.687 121.980 120.200 0.155 0.000 2.204 118 E HA -0.193 4.158 4.350 0.000 0.000 0.195 118 E C 0.093 176.781 176.600 0.147 0.000 0.990 118 E CA 0.986 57.469 56.400 0.138 0.000 0.821 118 E CB 0.041 29.788 29.700 0.079 0.000 0.750 118 E HN 0.532 nan 8.360 nan 0.000 0.477 119 K N 0.926 121.404 120.400 0.131 0.000 2.284 119 K HA 0.189 4.509 4.320 0.000 0.000 0.287 119 K C -0.882 175.779 176.600 0.100 0.000 1.081 119 K CA -0.371 55.975 56.287 0.099 0.000 0.910 119 K CB 0.620 33.168 32.500 0.079 0.000 1.088 119 K HN -0.017 nan 8.250 nan 0.000 0.478 120 M N 2.384 122.026 119.600 0.070 0.000 2.573 120 M HA 0.353 4.833 4.480 0.000 0.000 0.309 120 M C 0.874 177.183 176.300 0.015 0.000 1.202 120 M CA 1.001 56.315 55.300 0.024 0.000 0.975 120 M CB 1.682 34.273 32.600 -0.015 0.000 1.600 120 M HN 0.804 nan 8.290 nan 0.000 0.479 121 G N 0.422 109.220 108.800 -0.002 0.000 2.253 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 121 G C 0.155 175.060 174.900 0.009 0.000 0.998 121 G CA 0.524 45.625 45.100 0.000 0.000 0.621 121 G HN 1.075 nan 8.290 nan 0.000 0.524 122 T N -1.342 113.226 114.554 0.023 0.000 2.949 122 T HA 0.797 5.147 4.350 0.000 0.000 0.287 122 T C 0.425 175.151 174.700 0.044 0.000 1.034 122 T CA -0.903 61.214 62.100 0.029 0.000 1.018 122 T CB 1.814 70.703 68.868 0.036 0.000 1.135 122 T HN 0.136 nan 8.240 nan 0.000 0.532 123 M N 1.981 121.607 119.600 0.043 0.000 2.288 123 M HA 0.350 4.830 4.480 0.000 0.000 0.334 123 M C -0.302 176.062 176.300 0.105 0.000 1.150 123 M CA -0.454 54.886 55.300 0.066 0.000 1.118 123 M CB 1.060 33.679 32.600 0.031 0.000 1.501 123 M HN 0.782 nan 8.290 nan 0.000 0.462 124 D N 4.141 124.644 120.400 0.172 0.000 2.274 124 D HA 0.270 4.910 4.640 0.000 0.000 0.239 124 D C -1.663 174.728 176.300 0.151 0.000 1.104 124 D CA -1.881 52.244 54.000 0.209 0.000 0.840 124 D CB 1.762 42.778 40.800 0.360 0.000 1.100 124 D HN 0.218 nan 8.370 nan 0.000 0.477 125 P HA -0.202 nan 4.420 nan 0.000 0.217 125 P C 1.288 178.582 177.300 -0.010 0.000 1.148 125 P CA 1.200 64.323 63.100 0.037 0.000 0.834 125 P CB 0.213 31.931 31.700 0.030 0.000 0.783 126 T N -0.674 113.847 114.554 -0.054 0.000 2.699 126 T HA -0.143 4.207 4.350 0.000 0.000 0.268 126 T C 1.238 175.655 174.700 -0.472 0.000 1.036 126 T CA 1.545 63.468 62.100 -0.296 0.000 1.147 126 T CB -0.630 67.950 68.868 -0.480 0.000 0.862 126 T HN 0.103 nan 8.240 nan 0.000 0.446 127 F N 0.528 120.467 119.950 -0.018 0.000 2.721 127 F HA 0.330 4.857 4.527 0.000 0.000 0.301 127 F C 1.042 176.837 175.800 -0.008 0.000 1.096 127 F CA -0.838 57.147 58.000 -0.025 0.000 1.308 127 F CB -0.332 38.655 39.000 -0.022 0.000 1.086 127 F HN 0.025 nan 8.300 nan 0.000 0.587 128 N N 3.892 122.662 118.700 0.117 0.000 2.431 128 N HA 0.059 4.799 4.740 0.000 0.000 0.265 128 N C -2.223 173.309 175.510 0.037 0.000 1.184 128 N CA -1.239 51.843 53.050 0.052 0.000 0.943 128 N CB 0.773 39.278 38.487 0.030 0.000 1.080 128 N HN -0.142 nan 8.380 nan 0.000 0.477 129 P HA 0.042 nan 4.420 nan 0.000 0.214 129 P C -0.437 176.943 177.300 0.134 0.000 1.826 129 P CA -0.126 63.027 63.100 0.088 0.000 0.977 129 P CB -0.097 31.628 31.700 0.041 0.000 1.930 130 V N -1.132 118.817 119.914 0.059 0.000 2.975 130 V HA 0.486 4.606 4.120 0.000 0.000 0.318 130 V C 0.333 176.426 176.094 -0.002 0.000 1.077 130 V CA -1.323 60.991 62.300 0.023 0.000 1.000 130 V CB 1.744 33.536 31.823 -0.051 0.000 1.066 130 V HN -0.089 nan 8.190 nan 0.000 0.452 131 I N 2.597 123.157 120.570 -0.017 0.000 2.505 131 I HA 0.132 4.303 4.170 0.000 0.000 0.287 131 I C 1.261 177.288 176.117 -0.151 0.000 1.104 131 I CA 0.773 62.067 61.300 -0.010 0.000 1.387 131 I CB 0.556 38.610 38.000 0.090 0.000 1.404 131 I HN 1.007 nan 8.210 nan 0.000 0.528 132 T N 3.617 118.099 114.554 -0.120 0.000 3.145 132 T HA 0.051 4.401 4.350 0.000 0.000 0.255 132 T C 0.158 174.928 174.700 0.116 0.000 1.039 132 T CA -0.094 61.965 62.100 -0.068 0.000 0.928 132 T CB -0.296 68.542 68.868 -0.049 0.000 1.029 132 T HN 0.533 nan 8.240 nan 0.000 0.554 133 D N 1.766 122.138 120.400 -0.046 0.000 2.462 133 D HA 0.209 4.849 4.640 0.000 0.000 0.245 133 D C -0.073 176.192 176.300 -0.059 0.000 1.122 133 D CA -0.645 53.232 54.000 -0.204 0.000 0.864 133 D CB 1.343 41.684 40.800 -0.765 0.000 1.098 133 D HN 0.262 nan 8.370 nan 0.000 0.541 134 D N 1.585 121.906 120.400 -0.133 0.000 2.352 134 D HA -0.034 4.606 4.640 0.000 0.000 0.236 134 D C 1.167 177.412 176.300 -0.092 0.000 1.148 134 D CA -0.148 53.733 54.000 -0.199 0.000 0.844 134 D CB 0.235 40.602 40.800 -0.721 0.000 0.933 134 D HN 0.109 nan 8.370 nan 0.000 0.507 135 S N -0.241 115.442 115.700 -0.028 0.000 2.462 135 S HA -0.111 4.359 4.470 0.000 0.000 0.243 135 S C 1.770 176.410 174.600 0.067 0.000 1.003 135 S CA 1.561 59.781 58.200 0.033 0.000 0.970 135 S CB -0.445 62.819 63.200 0.107 0.000 0.762 135 S HN 0.699 nan 8.310 nan 0.000 0.510 136 A N -0.479 122.397 122.820 0.093 0.000 2.066 136 A HA -0.324 3.996 4.320 0.000 0.000 0.231 136 A C 1.991 179.631 177.584 0.093 0.000 0.465 136 A CA 2.023 54.109 52.037 0.082 0.000 1.110 136 A CB -2.437 16.585 19.000 0.037 0.000 1.434 136 A HN 1.431 nan 8.150 nan 0.000 0.706 137 A N -2.263 120.612 122.820 0.091 0.000 2.014 137 A HA 0.306 4.626 4.320 0.000 0.000 0.218 137 A C 1.831 179.467 177.584 0.088 0.000 1.163 137 A CA 1.886 53.964 52.037 0.068 0.000 0.652 137 A CB -0.525 18.508 19.000 0.056 0.000 0.808 137 A HN 1.573 nan 8.150 nan 0.000 0.449 138 F N 0.943 120.896 119.950 0.006 0.000 2.163 138 F HA -0.043 4.484 4.527 0.000 0.000 0.297 138 F C 2.351 178.158 175.800 0.012 0.000 1.094 138 F CA 1.658 59.664 58.000 0.010 0.000 1.290 138 F CB -0.277 38.736 39.000 0.022 0.000 1.017 138 F HN 0.161 nan 8.300 nan 0.000 0.483 139 S N 0.090 115.967 115.700 0.295 0.000 2.419 139 S HA -0.164 4.306 4.470 0.000 0.000 0.233 139 S C 1.761 176.370 174.600 0.015 0.000 1.016 139 S CA 1.427 59.737 58.200 0.184 0.000 0.974 139 S CB -0.343 62.966 63.200 0.181 0.000 0.786 139 S HN 0.533 nan 8.310 nan 0.000 0.492 140 E N 0.868 121.063 120.200 -0.008 0.000 2.122 140 E HA -0.057 4.293 4.350 0.000 0.000 0.190 140 E C 2.232 178.767 176.600 -0.108 0.000 0.977 140 E CA 0.578 56.955 56.400 -0.039 0.000 0.820 140 E CB -0.073 29.618 29.700 -0.014 0.000 0.770 140 E HN 0.512 nan 8.360 nan 0.000 0.462 141 Q N 0.537 120.234 119.800 -0.172 0.000 2.124 141 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 141 Q C 2.151 177.963 176.000 -0.313 0.000 0.977 141 Q CA 1.375 57.036 55.803 -0.237 0.000 0.850 141 Q CB -0.116 28.449 28.738 -0.289 0.000 0.901 141 Q HN 0.214 nan 8.270 nan 0.000 0.429 142 A N 0.297 122.871 122.820 -0.409 0.000 1.855 142 A HA -0.136 4.184 4.320 0.000 0.000 0.215 142 A C 2.343 179.777 177.584 -0.250 0.000 1.191 142 A CA 1.321 53.136 52.037 -0.370 0.000 0.613 142 A CB -0.841 17.960 19.000 -0.331 0.000 0.829 142 A HN 0.202 nan 8.150 nan 0.000 0.442 143 V N 0.106 119.920 119.914 -0.166 0.000 2.282 143 V HA -0.313 3.807 4.120 0.000 0.000 0.249 143 V C 3.074 179.052 176.094 -0.194 0.000 1.057 143 V CA 2.185 64.408 62.300 -0.129 0.000 1.032 143 V CB -1.345 30.468 31.823 -0.018 0.000 0.645 143 V HN 0.634 nan 8.190 nan 0.000 0.447 144 A N -0.082 122.645 122.820 -0.155 0.000 1.877 144 A HA -0.150 4.171 4.320 0.000 0.000 0.216 144 A C 2.459 179.924 177.584 -0.200 0.000 1.186 144 A CA 2.265 54.216 52.037 -0.144 0.000 0.620 144 A CB -0.940 17.995 19.000 -0.109 0.000 0.822 144 A HN 0.609 nan 8.150 nan 0.000 0.443 145 A N -0.624 122.063 122.820 -0.221 0.000 1.917 145 A HA -0.195 4.125 4.320 0.000 0.000 0.219 145 A C 2.269 179.676 177.584 -0.296 0.000 1.182 145 A CA 2.092 53.995 52.037 -0.224 0.000 0.633 145 A CB -0.574 18.293 19.000 -0.222 0.000 0.819 145 A HN 0.561 nan 8.150 nan 0.000 0.448 146 M N -0.826 118.514 119.600 -0.434 0.000 2.067 146 M HA -0.180 4.300 4.480 0.000 0.000 0.260 146 M C 2.082 177.909 176.300 -0.789 0.000 1.069 146 M CA 1.931 56.804 55.300 -0.713 0.000 1.117 146 M CB -0.587 31.358 32.600 -1.093 0.000 1.334 146 M HN 0.472 nan 8.290 nan 0.000 0.407 147 E N 0.472 120.250 120.200 -0.705 0.000 2.086 147 E HA -0.298 4.052 4.350 0.000 0.000 0.200 147 E C 1.986 178.483 176.600 -0.171 0.000 1.012 147 E CA 1.624 57.832 56.400 -0.320 0.000 0.812 147 E CB -0.440 29.201 29.700 -0.099 0.000 0.743 147 E HN 0.454 nan 8.360 nan 0.000 0.453 148 K N 1.097 121.396 120.400 -0.168 0.000 2.103 148 K HA -0.254 4.066 4.320 0.000 0.000 0.207 148 K C 2.066 178.605 176.600 -0.101 0.000 1.048 148 K CA 1.589 57.812 56.287 -0.106 0.000 0.930 148 K CB 0.034 32.472 32.500 -0.103 0.000 0.716 148 K HN -0.075 nan 8.250 nan 0.000 0.444 149 E N 1.155 121.263 120.200 -0.153 0.000 2.051 149 E HA -0.139 4.211 4.350 0.000 0.000 0.192 149 E C 1.930 178.486 176.600 -0.073 0.000 0.991 149 E CA 1.005 57.333 56.400 -0.121 0.000 0.799 149 E CB -0.255 29.343 29.700 -0.171 0.000 0.748 149 E HN 0.325 nan 8.360 nan 0.000 0.449 150 L N 0.086 121.266 121.223 -0.070 0.000 2.127 150 L HA -0.181 4.159 4.340 0.000 0.000 0.211 150 L C 1.985 178.880 176.870 0.041 0.000 1.089 150 L CA 1.380 56.245 54.840 0.042 0.000 0.757 150 L CB -0.219 41.948 42.059 0.180 0.000 0.899 150 L HN 0.170 nan 8.230 nan 0.000 0.434 151 S N -0.528 115.180 115.700 0.013 0.000 2.423 151 S HA -0.104 4.367 4.470 0.000 0.000 0.231 151 S C 1.711 176.316 174.600 0.007 0.000 1.014 151 S CA 0.772 58.982 58.200 0.016 0.000 0.965 151 S CB -0.017 63.184 63.200 0.001 0.000 0.785 151 S HN 0.338 nan 8.310 nan 0.000 0.495 152 K N 0.458 120.855 120.400 -0.006 0.000 2.366 152 K HA 0.167 4.487 4.320 0.000 0.000 0.198 152 K C 0.163 176.761 176.600 -0.003 0.000 1.044 152 K CA 0.253 56.535 56.287 -0.008 0.000 0.973 152 K CB -0.305 32.184 32.500 -0.018 0.000 0.767 152 K HN 0.254 nan 8.250 nan 0.000 0.475 153 L N 0.867 122.092 121.223 0.004 0.000 2.416 153 L HA 0.254 4.594 4.340 0.000 0.000 0.262 153 L C 0.231 177.105 176.870 0.005 0.000 1.093 153 L CA 0.032 54.872 54.840 0.001 0.000 0.801 153 L CB 0.729 42.792 42.059 0.005 0.000 1.191 153 L HN -0.106 nan 8.230 nan 0.000 0.459 154 Q N 2.197 121.990 119.800 -0.012 0.000 2.533 154 Q HA 0.326 4.666 4.340 0.000 0.000 0.251 154 Q C -1.008 174.960 176.000 -0.053 0.000 0.966 154 Q CA -0.239 55.558 55.803 -0.010 0.000 0.714 154 Q CB 1.438 30.173 28.738 -0.004 0.000 1.284 154 Q HN 0.431 nan 8.270 nan 0.000 0.478 155 L N 1.657 122.822 121.223 -0.097 0.000 2.910 155 L HA 0.150 4.490 4.340 0.000 0.000 0.252 155 L C 1.890 178.617 176.870 -0.238 0.000 1.195 155 L CA 0.329 55.005 54.840 -0.273 0.000 1.003 155 L CB -1.358 40.352 42.059 -0.583 0.000 1.328 155 L HN 0.439 nan 8.230 nan 0.000 0.540 156 T N -1.218 113.342 114.554 0.009 0.000 2.665 156 T HA -0.255 4.095 4.350 0.000 0.000 0.268 156 T C 1.422 176.170 174.700 0.080 0.000 1.035 156 T CA 1.842 64.024 62.100 0.137 0.000 1.151 156 T CB -0.375 68.552 68.868 0.097 0.000 0.862 156 T HN 0.470 nan 8.240 nan 0.000 0.438 157 D N 1.477 121.886 120.400 0.014 0.000 2.178 157 D HA -0.071 4.569 4.640 0.000 0.000 0.202 157 D C 2.174 178.467 176.300 -0.012 0.000 0.974 157 D CA 1.180 55.184 54.000 0.007 0.000 0.841 157 D CB -0.606 40.192 40.800 -0.004 0.000 0.953 157 D HN 0.489 nan 8.370 nan 0.000 0.478 158 S N 0.326 115.978 115.700 -0.080 0.000 2.355 158 S HA -0.130 4.340 4.470 0.000 0.000 0.222 158 S C 1.879 176.445 174.600 -0.056 0.000 1.031 158 S CA 0.733 58.862 58.200 -0.117 0.000 0.993 158 S CB -0.588 62.464 63.200 -0.248 0.000 0.859 158 S HN 0.239 nan 8.310 nan 0.000 0.453 159 Y N 2.412 122.700 120.300 -0.020 0.000 2.097 159 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 159 Y C 2.738 178.612 175.900 -0.043 0.000 1.152 159 Y CA 0.917 58.988 58.100 -0.048 0.000 1.136 159 Y CB -1.077 37.349 38.460 -0.057 0.000 0.975 159 Y HN 0.323 nan 8.280 nan 0.000 0.498 160 Q N -0.253 119.639 119.800 0.153 0.000 2.061 160 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 160 Q C 2.417 178.451 176.000 0.057 0.000 0.984 160 Q CA 1.829 57.681 55.803 0.081 0.000 0.846 160 Q CB -0.586 28.189 28.738 0.062 0.000 0.902 160 Q HN 0.491 nan 8.270 nan 0.000 0.421 161 L N 0.619 121.867 121.223 0.043 0.000 2.017 161 L HA -0.199 4.141 4.340 0.000 0.000 0.208 161 L C 2.368 179.266 176.870 0.046 0.000 1.073 161 L CA 0.947 55.801 54.840 0.023 0.000 0.745 161 L CB -0.261 41.797 42.059 -0.001 0.000 0.894 161 L HN 0.353 nan 8.230 nan 0.000 0.432 162 L N -0.172 121.092 121.223 0.069 0.000 2.013 162 L HA -0.317 4.023 4.340 0.000 0.000 0.212 162 L C 2.490 179.425 176.870 0.107 0.000 1.073 162 L CA 1.804 56.711 54.840 0.111 0.000 0.753 162 L CB -0.319 41.804 42.059 0.107 0.000 0.890 162 L HN 0.385 nan 8.230 nan 0.000 0.432 163 E N -0.329 119.910 120.200 0.065 0.000 2.114 163 E HA -0.302 4.048 4.350 0.000 0.000 0.199 163 E C 2.173 178.837 176.600 0.106 0.000 1.008 163 E CA 1.704 58.154 56.400 0.083 0.000 0.810 163 E CB -0.019 29.723 29.700 0.069 0.000 0.739 163 E HN 0.515 nan 8.360 nan 0.000 0.456 164 K N 0.337 120.777 120.400 0.066 0.000 2.007 164 K HA -0.069 4.251 4.320 0.000 0.000 0.206 164 K C 2.232 178.846 176.600 0.025 0.000 1.047 164 K CA 0.971 57.279 56.287 0.035 0.000 0.937 164 K CB -0.148 32.361 32.500 0.015 0.000 0.718 164 K HN 0.124 nan 8.250 nan 0.000 0.438 165 I N 1.015 121.610 120.570 0.041 0.000 2.423 165 I HA -0.228 3.942 4.170 0.000 0.000 0.254 165 I C 1.934 178.109 176.117 0.097 0.000 1.151 165 I CA 0.992 62.317 61.300 0.042 0.000 1.421 165 I CB -0.014 38.006 38.000 0.034 0.000 1.079 165 I HN -0.053 nan 8.210 nan 0.000 0.431 166 V N -0.269 119.732 119.914 0.145 0.000 3.506 166 V HA -0.031 4.089 4.120 0.000 0.000 0.263 166 V C 0.925 177.012 176.094 -0.012 0.000 1.203 166 V CA 0.548 62.935 62.300 0.144 0.000 1.133 166 V CB -0.885 31.123 31.823 0.307 0.000 0.802 166 V HN 0.661 nan 8.190 nan 0.000 0.459 167 N N -0.761 117.940 118.700 0.001 0.000 2.714 167 N HA -0.330 4.410 4.740 0.000 0.000 0.253 167 N C 0.703 176.226 175.510 0.021 0.000 1.024 167 N CA 0.546 53.575 53.050 -0.034 0.000 0.726 167 N CB -1.162 37.236 38.487 -0.150 0.000 0.908 167 N HN 0.647 nan 8.380 nan 0.000 0.542 168 Y N 0.450 120.736 120.300 -0.024 0.000 2.333 168 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 168 Y C 2.173 178.063 175.900 -0.015 0.000 1.144 168 Y CA 1.338 59.437 58.100 -0.002 0.000 1.228 168 Y CB 0.089 38.565 38.460 0.027 0.000 0.985 168 Y HN 0.189 nan 8.280 nan 0.000 0.542 169 K N 0.389 120.762 120.400 -0.045 0.000 2.439 169 K HA -0.113 4.207 4.320 0.000 0.000 0.197 169 K C 0.190 176.697 176.600 -0.154 0.000 1.041 169 K CA 1.137 57.350 56.287 -0.123 0.000 0.970 169 K CB -0.179 32.304 32.500 -0.028 0.000 0.773 169 K HN 0.434 nan 8.250 nan 0.000 0.479 170 D N 0.285 120.601 120.400 -0.141 0.000 2.363 170 D HA 0.001 4.641 4.640 0.000 0.000 0.214 170 D C 0.241 176.455 176.300 -0.143 0.000 1.093 170 D CA 0.073 53.997 54.000 -0.127 0.000 0.837 170 D CB 0.461 41.195 40.800 -0.109 0.000 0.948 170 D HN 0.124 nan 8.370 nan 0.000 0.507 171 S N 0.936 116.516 115.700 -0.200 0.000 2.617 171 S HA 0.330 4.800 4.470 0.000 0.000 0.269 171 S C -2.192 172.307 174.600 -0.168 0.000 1.292 171 S CA -1.057 57.040 58.200 -0.172 0.000 1.010 171 S CB 1.841 64.921 63.200 -0.200 0.000 0.944 171 S HN -0.127 nan 8.310 nan 0.000 0.536 172 P HA 0.268 nan 4.420 nan 0.000 0.237 172 P C 0.048 177.303 177.300 -0.076 0.000 1.723 172 P CA -0.048 63.011 63.100 -0.070 0.000 0.882 172 P CB -0.179 31.506 31.700 -0.026 0.000 1.810 173 A N -1.160 121.570 122.820 -0.150 0.000 2.027 173 A HA 0.083 4.403 4.320 0.000 0.000 0.196 173 A C 1.869 179.344 177.584 -0.181 0.000 1.573 173 A CA 0.307 52.264 52.037 -0.132 0.000 1.097 173 A CB -0.592 18.336 19.000 -0.120 0.000 1.196 173 A HN 0.389 nan 8.150 nan 0.000 0.462 174 c N 0.572 118.995 118.600 -0.295 0.000 2.525 174 c HA 0.372 4.943 4.570 0.000 0.000 0.291 174 c C 0.655 174.662 174.090 -0.139 0.000 1.351 174 c CA 0.364 56.551 56.329 -0.236 0.000 1.771 174 c CB -0.786 41.521 42.510 -0.338 0.000 2.177 174 c HN 0.339 nan 8.230 nan 0.000 0.510 175 K N 1.432 121.751 120.400 -0.135 0.000 2.264 175 K HA 0.406 4.726 4.320 0.000 0.000 0.277 175 K C 0.129 176.688 176.600 -0.069 0.000 1.067 175 K CA 0.164 56.398 56.287 -0.088 0.000 0.900 175 K CB 0.712 33.161 32.500 -0.084 0.000 1.124 175 K HN 0.500 nan 8.250 nan 0.000 0.469 176 E N 0.979 121.149 120.200 -0.051 0.000 3.992 176 E HA -0.159 4.191 4.350 0.000 0.000 0.154 176 E C 0.576 177.157 176.600 -0.032 0.000 0.752 176 E CA 0.552 56.930 56.400 -0.036 0.000 2.804 176 E CB -0.586 29.094 29.700 -0.033 0.000 1.423 176 E HN 0.252 nan 8.360 nan 0.000 0.692 177 K N 0.779 121.156 120.400 -0.039 0.000 2.414 177 K HA 0.117 4.437 4.320 0.000 0.000 0.204 177 K C -0.011 176.573 176.600 -0.028 0.000 1.026 177 K CA 0.423 56.694 56.287 -0.028 0.000 1.108 177 K CB 0.965 33.452 32.500 -0.020 0.000 0.855 177 K HN 0.207 nan 8.250 nan 0.000 0.517 178 Q N -0.770 119.008 119.800 -0.038 0.000 2.296 178 Q HA -0.263 4.077 4.340 0.000 0.000 0.221 178 Q C -0.498 175.488 176.000 -0.022 0.000 0.802 178 Q CA 1.211 56.994 55.803 -0.033 0.000 1.355 178 Q CB -2.373 26.352 28.738 -0.021 0.000 1.820 178 Q HN 0.510 nan 8.270 nan 0.000 0.594 179 Q N -0.239 119.549 119.800 -0.019 0.000 2.369 179 Q HA 0.249 4.589 4.340 0.000 0.000 0.247 179 Q C 0.336 176.362 176.000 0.043 0.000 1.083 179 Q CA 0.012 55.835 55.803 0.034 0.000 0.905 179 Q CB 0.540 29.325 28.738 0.078 0.000 1.305 179 Q HN 0.319 nan 8.270 nan 0.000 0.465 180 c N 1.066 119.714 118.600 0.079 0.000 3.385 180 c HA 0.286 4.856 4.570 0.000 0.000 0.288 180 c C 0.586 174.809 174.090 0.222 0.000 1.429 180 c CA -0.342 56.053 56.329 0.111 0.000 1.778 180 c CB -0.012 42.507 42.510 0.015 0.000 2.503 180 c HN 0.662 nan 8.230 nan 0.000 0.646 181 S N 0.252 116.063 115.700 0.184 0.000 2.750 181 S HA 0.464 4.934 4.470 0.000 0.000 0.276 181 S C 0.257 174.788 174.600 -0.114 0.000 1.165 181 S CA -0.366 57.861 58.200 0.045 0.000 1.047 181 S CB 0.352 63.551 63.200 -0.001 0.000 1.056 181 S HN 0.128 nan 8.310 nan 0.000 0.481 182 L N 5.297 126.348 121.223 -0.288 0.000 2.056 182 L HA 0.049 4.389 4.340 0.000 0.000 0.207 182 L C 2.630 178.992 176.870 -0.847 0.000 1.078 182 L CA 1.789 56.277 54.840 -0.587 0.000 0.749 182 L CB -0.702 41.002 42.059 -0.592 0.000 0.901 182 L HN 0.688 nan 8.230 nan 0.000 0.433 183 V N -0.861 118.743 119.914 -0.517 0.000 2.626 183 V HA -0.204 3.916 4.120 0.000 0.000 0.252 183 V C 1.549 177.523 176.094 -0.200 0.000 1.067 183 V CA 2.031 64.140 62.300 -0.319 0.000 1.081 183 V CB -0.269 31.545 31.823 -0.015 0.000 0.686 183 V HN 0.454 nan 8.190 nan 0.000 0.468 184 D N 0.267 120.568 120.400 -0.164 0.000 2.389 184 D HA 0.201 4.841 4.640 0.000 0.000 0.206 184 D C 1.157 177.395 176.300 -0.104 0.000 1.055 184 D CA 0.748 54.692 54.000 -0.094 0.000 0.856 184 D CB 0.107 40.877 40.800 -0.049 0.000 0.957 184 D HN 0.547 nan 8.370 nan 0.000 0.509 185 G N 1.338 110.040 108.800 -0.164 0.000 2.414 185 G HA2 0.131 4.091 3.960 0.000 0.000 0.236 185 G HA3 0.131 4.091 3.960 0.000 0.000 0.236 185 G C -0.048 174.784 174.900 -0.113 0.000 1.293 185 G CA -0.248 44.772 45.100 -0.133 0.000 0.869 185 G HN -0.065 nan 8.290 nan 0.000 0.556 186 K N 2.060 122.414 120.400 -0.076 0.000 2.298 186 K HA 0.262 4.582 4.320 0.000 0.000 0.280 186 K C 0.024 176.568 176.600 -0.094 0.000 1.032 186 K CA -0.454 55.795 56.287 -0.064 0.000 0.958 186 K CB 0.685 33.160 32.500 -0.042 0.000 0.978 186 K HN 0.318 nan 8.250 nan 0.000 0.472 187 N N 1.056 119.691 118.700 -0.109 0.000 2.372 187 N HA 0.258 4.998 4.740 0.000 0.000 0.291 187 N C -1.162 174.204 175.510 -0.239 0.000 1.024 187 N CA -0.379 52.536 53.050 -0.226 0.000 0.873 187 N CB 1.975 40.285 38.487 -0.295 0.000 1.206 187 N HN 0.701 nan 8.380 nan 0.000 0.486 188 T N 1.731 116.114 114.554 -0.285 0.000 2.815 188 T HA 0.510 4.860 4.350 0.000 0.000 0.289 188 T C -0.859 173.702 174.700 -0.232 0.000 1.000 188 T CA -0.549 61.452 62.100 -0.166 0.000 0.958 188 T CB -0.285 68.541 68.868 -0.071 0.000 0.944 188 T HN 0.144 nan 8.240 nan 0.000 0.442 189 F N 3.883 123.808 119.950 -0.043 0.000 2.411 189 F HA 0.516 5.043 4.527 0.000 0.000 0.350 189 F C 1.327 177.095 175.800 -0.053 0.000 1.114 189 F CA -0.393 57.568 58.000 -0.066 0.000 1.135 189 F CB 1.475 40.422 39.000 -0.089 0.000 1.120 189 F HN 0.748 nan 8.300 nan 0.000 0.495 190 S N 1.801 117.579 115.700 0.129 0.000 2.722 190 S HA 0.893 5.363 4.470 0.000 0.000 0.292 190 S C -0.136 174.503 174.600 0.066 0.000 1.135 190 S CA -0.252 57.993 58.200 0.076 0.000 1.003 190 S CB 1.937 65.164 63.200 0.045 0.000 1.067 190 S HN 0.949 nan 8.310 nan 0.000 0.546 191 A N 0.537 123.397 122.820 0.066 0.000 3.076 191 A HA 0.409 4.729 4.320 0.000 0.000 0.192 191 A C -0.568 177.086 177.584 0.118 0.000 1.076 191 A CA -0.878 51.209 52.037 0.083 0.000 1.235 191 A CB -0.619 18.428 19.000 0.078 0.000 1.249 191 A HN 0.743 nan 8.150 nan 0.000 0.622 192 K N -0.189 120.268 120.400 0.096 0.000 2.436 192 K HA 0.298 4.618 4.320 0.000 0.000 0.275 192 K C -0.208 176.471 176.600 0.133 0.000 0.999 192 K CA -0.393 55.963 56.287 0.116 0.000 0.980 192 K CB -0.181 32.370 32.500 0.086 0.000 0.919 192 K HN 0.403 nan 8.250 nan 0.000 0.484 193 Y N 2.095 122.422 120.300 0.045 0.000 2.811 193 Y HA -0.135 4.415 4.550 0.000 0.000 0.334 193 Y C 0.561 176.473 175.900 0.020 0.000 1.247 193 Y CA 1.004 59.118 58.100 0.023 0.000 1.526 193 Y CB 0.374 38.838 38.460 0.007 0.000 1.284 193 Y HN 0.817 nan 8.280 nan 0.000 0.586 194 Q N 2.194 121.516 119.800 -0.796 0.000 2.478 194 Q HA -0.237 4.103 4.340 0.000 0.000 0.286 194 Q C -1.631 174.231 176.000 -0.231 0.000 1.299 194 Q CA 1.605 57.028 55.803 -0.633 0.000 0.826 194 Q CB -1.321 26.983 28.738 -0.723 0.000 1.199 194 Q HN 0.870 nan 8.270 nan 0.000 0.451 195 Q N -0.771 118.953 119.800 -0.128 0.000 2.687 195 Q HA 0.323 4.663 4.340 0.000 0.000 0.295 195 Q C -1.057 174.952 176.000 0.014 0.000 0.920 195 Q CA -0.982 54.799 55.803 -0.037 0.000 0.766 195 Q CB 1.278 30.010 28.738 -0.010 0.000 1.467 195 Q HN 0.323 nan 8.270 nan 0.000 0.415 196 E N 2.611 122.840 120.200 0.050 0.000 2.373 196 E HA 0.185 4.535 4.350 0.000 0.000 0.267 196 E C -2.212 174.424 176.600 0.060 0.000 1.032 196 E CA -1.619 54.847 56.400 0.110 0.000 0.889 196 E CB 0.292 30.094 29.700 0.172 0.000 0.984 196 E HN 0.188 nan 8.360 nan 0.000 0.425 197 P HA 0.015 nan 4.420 nan 0.000 0.268 197 P C -0.358 176.886 177.300 -0.092 0.000 1.205 197 P CA 0.041 63.093 63.100 -0.081 0.000 0.771 197 P CB 0.943 32.510 31.700 -0.222 0.000 0.858 198 G N 0.947 109.732 108.800 -0.024 0.000 2.816 198 G HA2 0.669 4.629 3.960 0.000 0.000 0.288 198 G HA3 0.669 4.629 3.960 0.000 0.000 0.288 198 G C -1.361 173.524 174.900 -0.025 0.000 1.334 198 G CA -0.760 44.330 45.100 -0.017 0.000 0.978 198 G HN 0.380 nan 8.290 nan 0.000 0.493 199 V N -1.083 118.782 119.914 -0.081 0.000 2.808 199 V HA 0.738 4.858 4.120 0.000 0.000 0.308 199 V C -0.382 175.629 176.094 -0.139 0.000 1.099 199 V CA -0.973 61.179 62.300 -0.247 0.000 0.920 199 V CB 1.515 33.159 31.823 -0.298 0.000 1.014 199 V HN 0.746 nan 8.190 nan 0.000 0.425 200 S N 1.898 117.482 115.700 -0.195 0.000 2.659 200 S HA 0.915 5.385 4.470 0.000 0.000 0.312 200 S C 0.078 174.603 174.600 -0.125 0.000 1.114 200 S CA 0.602 58.739 58.200 -0.105 0.000 1.063 200 S CB 0.822 63.977 63.200 -0.074 0.000 0.996 200 S HN 2.090 nan 8.310 nan 0.000 0.478 201 G N 5.121 113.874 108.800 -0.078 0.000 2.302 201 G HA2 0.056 4.016 3.960 0.000 0.000 0.276 201 G HA3 0.056 4.016 3.960 0.000 0.000 0.276 201 G C -2.630 172.234 174.900 -0.060 0.000 1.316 201 G CA -0.188 44.866 45.100 -0.078 0.000 0.988 201 G HN 0.364 nan 8.290 nan 0.000 0.479 202 P HA -0.092 nan 4.420 nan 0.000 0.217 202 P C 2.048 179.380 177.300 0.053 0.000 1.148 202 P CA 1.439 64.463 63.100 -0.125 0.000 0.834 202 P CB 0.144 31.627 31.700 -0.361 0.000 0.783 203 L N -0.420 120.852 121.223 0.082 0.000 2.217 203 L HA -0.017 4.323 4.340 0.000 0.000 0.211 203 L C 2.410 179.398 176.870 0.197 0.000 1.107 203 L CA 1.903 56.859 54.840 0.194 0.000 0.783 203 L CB -1.066 41.063 42.059 0.116 0.000 0.919 203 L HN -0.219 nan 8.230 nan 0.000 0.442 204 K N -0.725 119.746 120.400 0.119 0.000 2.007 204 K HA -0.088 4.232 4.320 0.000 0.000 0.206 204 K C 2.079 178.687 176.600 0.013 0.000 1.047 204 K CA 1.845 58.204 56.287 0.121 0.000 0.937 204 K CB -0.899 31.648 32.500 0.078 0.000 0.718 204 K HN 0.181 nan 8.250 nan 0.000 0.438 205 V N 0.630 120.553 119.914 0.015 0.000 2.392 205 V HA -0.144 3.976 4.120 0.000 0.000 0.249 205 V C 1.907 177.991 176.094 -0.017 0.000 1.059 205 V CA 2.625 64.926 62.300 0.000 0.000 1.051 205 V CB -1.036 30.801 31.823 0.024 0.000 0.658 205 V HN 0.474 nan 8.190 nan 0.000 0.455 206 G N -0.084 108.738 108.800 0.036 0.000 2.459 206 G HA2 -0.412 3.548 3.960 0.000 0.000 0.217 206 G HA3 -0.412 3.548 3.960 0.000 0.000 0.217 206 G C 1.436 176.295 174.900 -0.069 0.000 1.183 206 G CA 1.186 46.307 45.100 0.034 0.000 0.776 206 G HN 0.653 nan 8.290 nan 0.000 0.552 207 N N 0.127 118.766 118.700 -0.102 0.000 2.188 207 N HA -0.074 4.666 4.740 0.000 0.000 0.184 207 N C 2.301 177.619 175.510 -0.319 0.000 1.018 207 N CA 1.671 54.564 53.050 -0.261 0.000 0.858 207 N CB -0.114 38.001 38.487 -0.620 0.000 0.989 207 N HN 0.225 nan 8.380 nan 0.000 0.426 208 S N -0.001 115.528 115.700 -0.286 0.000 2.348 208 S HA -0.062 4.408 4.470 0.000 0.000 0.221 208 S C 1.702 176.111 174.600 -0.319 0.000 1.033 208 S CA 0.916 58.946 58.200 -0.282 0.000 1.010 208 S CB -0.375 62.694 63.200 -0.217 0.000 0.891 208 S HN 0.199 nan 8.310 nan 0.000 0.442 209 L N 1.436 122.475 121.223 -0.306 0.000 1.994 209 L HA -0.049 4.291 4.340 0.000 0.000 0.208 209 L C 2.429 178.788 176.870 -0.852 0.000 1.071 209 L CA 1.320 55.853 54.840 -0.512 0.000 0.745 209 L CB -1.293 40.560 42.059 -0.343 0.000 0.892 209 L HN 0.148 nan 8.230 nan 0.000 0.431 210 V N -0.432 119.175 119.914 -0.512 0.000 2.469 210 V HA -0.322 3.798 4.120 0.000 0.000 0.251 210 V C 2.188 178.184 176.094 -0.163 0.000 1.064 210 V CA 1.955 64.090 62.300 -0.274 0.000 1.066 210 V CB -0.677 31.095 31.823 -0.085 0.000 0.667 210 V HN 0.450 nan 8.190 nan 0.000 0.461 211 D N 0.024 120.300 120.400 -0.207 0.000 2.097 211 D HA -0.098 4.542 4.640 0.000 0.000 0.197 211 D C 2.187 178.421 176.300 -0.110 0.000 0.984 211 D CA 1.322 55.235 54.000 -0.145 0.000 0.826 211 D CB -0.175 40.513 40.800 -0.186 0.000 0.973 211 D HN 0.369 nan 8.370 nan 0.000 0.460 212 A N -0.275 122.437 122.820 -0.181 0.000 1.908 212 A HA -0.155 4.165 4.320 0.000 0.000 0.218 212 A C 2.151 179.870 177.584 0.224 0.000 1.181 212 A CA 1.116 53.124 52.037 -0.047 0.000 0.627 212 A CB -1.161 17.732 19.000 -0.179 0.000 0.818 212 A HN 0.401 nan 8.150 nan 0.000 0.445 213 F N 0.073 120.084 119.950 0.101 0.000 2.146 213 F HA -0.161 4.366 4.527 0.000 0.000 0.298 213 F C 2.805 178.677 175.800 0.121 0.000 1.096 213 F CA 1.073 59.133 58.000 0.101 0.000 1.275 213 F CB -0.611 38.445 39.000 0.093 0.000 1.008 213 F HN 0.170 nan 8.300 nan 0.000 0.480 214 T N 1.018 115.702 114.554 0.217 0.000 2.708 214 T HA -0.152 4.198 4.350 0.000 0.000 0.266 214 T C 1.973 176.509 174.700 -0.273 0.000 1.037 214 T CA 0.826 62.875 62.100 -0.085 0.000 1.146 214 T CB -0.337 68.436 68.868 -0.158 0.000 0.865 214 T HN -0.006 nan 8.240 nan 0.000 0.435 215 L N 1.454 122.660 121.223 -0.029 0.000 2.046 215 L HA -0.075 4.265 4.340 0.000 0.000 0.208 215 L C 2.596 179.719 176.870 0.422 0.000 1.077 215 L CA 1.687 56.625 54.840 0.164 0.000 0.747 215 L CB -1.476 40.694 42.059 0.184 0.000 0.896 215 L HN 0.398 nan 8.230 nan 0.000 0.432 216 Q N -1.959 118.103 119.800 0.436 0.000 2.135 216 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 216 Q C 2.114 178.339 176.000 0.375 0.000 0.981 216 Q CA 1.856 57.892 55.803 0.388 0.000 0.856 216 Q CB -0.331 28.438 28.738 0.051 0.000 0.902 216 Q HN 0.466 nan 8.270 nan 0.000 0.425 217 Y N 0.226 120.603 120.300 0.129 0.000 2.070 217 Y HA -0.324 4.226 4.550 0.000 0.000 0.279 217 Y C 1.922 177.925 175.900 0.172 0.000 1.134 217 Y CA 1.717 59.867 58.100 0.083 0.000 1.113 217 Y CB -0.422 37.972 38.460 -0.110 0.000 0.981 217 Y HN 0.081 nan 8.280 nan 0.000 0.487 218 Y N 0.393 120.844 120.300 0.252 0.000 2.114 218 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 218 Y C 2.501 178.442 175.900 0.068 0.000 1.165 218 Y CA 1.551 59.726 58.100 0.124 0.000 1.148 218 Y CB -1.467 37.097 38.460 0.173 0.000 0.972 218 Y HN 0.240 nan 8.280 nan 0.000 0.504 219 E N 0.276 120.681 120.200 0.342 0.000 2.331 219 E HA -0.062 4.288 4.350 0.000 0.000 0.199 219 E C 1.693 178.245 176.600 -0.080 0.000 1.008 219 E CA 1.085 57.578 56.400 0.155 0.000 0.843 219 E CB -0.632 29.153 29.700 0.141 0.000 0.761 219 E HN 0.531 nan 8.360 nan 0.000 0.507 220 G N -1.173 107.597 108.800 -0.049 0.000 2.132 220 G HA2 -0.281 3.679 3.960 0.000 0.000 0.234 220 G HA3 -0.281 3.679 3.960 0.000 0.000 0.234 220 G C 0.012 174.813 174.900 -0.164 0.000 0.989 220 G CA -0.044 44.969 45.100 -0.145 0.000 0.676 220 G HN 0.211 nan 8.290 nan 0.000 0.522 221 F N 2.258 122.109 119.950 -0.165 0.000 2.563 221 F HA 0.331 4.858 4.527 0.000 0.000 0.363 221 F C -0.363 175.365 175.800 -0.120 0.000 1.123 221 F CA -0.878 57.022 58.000 -0.166 0.000 1.307 221 F CB 0.392 39.281 39.000 -0.184 0.000 1.115 221 F HN -0.014 nan 8.300 nan 0.000 0.592 222 P HA -0.089 nan 4.420 nan 0.000 0.269 222 P C 0.569 177.903 177.300 0.057 0.000 1.217 222 P CA -0.206 62.915 63.100 0.036 0.000 0.783 222 P CB 0.615 32.328 31.700 0.022 0.000 0.898 223 M N 1.385 121.015 119.600 0.051 0.000 2.195 223 M HA -0.157 4.323 4.480 0.000 0.000 0.260 223 M C 1.490 177.803 176.300 0.022 0.000 1.066 223 M CA 1.817 57.162 55.300 0.075 0.000 1.089 223 M CB -1.528 31.129 32.600 0.095 0.000 1.377 223 M HN 0.500 nan 8.290 nan 0.000 0.411 224 D N -1.426 118.979 120.400 0.009 0.000 2.363 224 D HA -0.157 4.483 4.640 0.000 0.000 0.220 224 D C 1.590 177.853 176.300 -0.061 0.000 0.994 224 D CA 0.710 54.704 54.000 -0.010 0.000 0.890 224 D CB -0.155 40.653 40.800 0.013 0.000 0.906 224 D HN 0.311 nan 8.370 nan 0.000 0.530 225 Q N 0.423 120.176 119.800 -0.078 0.000 2.373 225 Q HA 0.079 4.419 4.340 0.000 0.000 0.210 225 Q C 0.699 176.459 176.000 -0.400 0.000 0.913 225 Q CA 0.123 55.811 55.803 -0.193 0.000 0.911 225 Q CB 0.810 29.542 28.738 -0.010 0.000 1.040 225 Q HN 0.333 nan 8.270 nan 0.000 0.521 226 V N -1.152 118.619 119.914 -0.240 0.000 2.387 226 V HA 0.628 4.748 4.120 0.000 0.000 0.260 226 V C 0.420 176.202 176.094 -0.520 0.000 1.054 226 V CA -0.239 61.912 62.300 -0.247 0.000 0.967 226 V CB -0.224 31.662 31.823 0.104 0.000 1.036 226 V HN 0.302 nan 8.190 nan 0.000 0.481 227 A N 5.553 127.765 122.820 -1.014 0.000 2.745 227 A HA -0.182 4.138 4.320 0.000 0.000 0.296 227 A C 0.694 177.867 177.584 -0.685 0.000 1.500 227 A CA 0.956 52.100 52.037 -1.488 0.000 0.766 227 A CB -2.423 15.608 19.000 -1.614 0.000 1.030 227 A HN 2.100 nan 8.150 nan 0.000 0.489 228 W N -2.912 118.182 121.300 -0.343 0.000 6.170 228 W HA -0.214 4.446 4.660 0.000 0.000 0.394 228 W C 1.454 177.856 176.519 -0.195 0.000 1.480 228 W CA 1.157 58.358 57.345 -0.239 0.000 1.027 228 W CB -2.325 26.988 29.460 -0.245 0.000 2.638 228 W HN 2.432 nan 8.180 nan 0.000 1.547 229 G N -1.046 107.708 108.800 -0.077 0.000 2.228 229 G HA2 -0.426 3.534 3.960 0.000 0.000 0.270 229 G HA3 -0.426 3.534 3.960 0.000 0.000 0.270 229 G C 1.121 175.968 174.900 -0.090 0.000 0.976 229 G CA 1.112 46.178 45.100 -0.056 0.000 0.636 229 G HN 0.396 nan 8.290 nan 0.000 0.542 230 E N 0.090 120.229 120.200 -0.101 0.000 2.016 230 E HA 0.058 4.408 4.350 0.000 0.000 0.190 230 E C 2.482 178.933 176.600 -0.249 0.000 0.985 230 E CA 0.876 57.202 56.400 -0.123 0.000 0.802 230 E CB -0.371 29.299 29.700 -0.048 0.000 0.762 230 E HN 0.593 nan 8.360 nan 0.000 0.448 231 I N 0.962 121.284 120.570 -0.413 0.000 3.010 231 I HA -0.173 3.997 4.170 0.000 0.000 0.271 231 I C 0.840 176.448 176.117 -0.848 0.000 1.293 231 I CA 0.482 61.396 61.300 -0.643 0.000 1.452 231 I CB 0.082 37.584 38.000 -0.830 0.000 1.082 231 I HN -0.049 nan 8.210 nan 0.000 0.484 232 K N 0.667 120.766 120.400 -0.502 0.000 2.159 232 K HA 0.072 4.392 4.320 0.000 0.000 0.242 232 K C 0.403 176.857 176.600 -0.244 0.000 1.043 232 K CA 0.703 56.801 56.287 -0.315 0.000 0.856 232 K CB 0.384 32.839 32.500 -0.076 0.000 1.072 232 K HN 0.214 nan 8.250 nan 0.000 0.514 233 S N 1.215 116.887 115.700 -0.046 0.000 2.968 233 S HA -0.126 4.344 4.470 0.000 0.000 0.857 233 S C -0.163 174.453 174.600 0.027 0.000 0.949 233 S CA 0.519 58.716 58.200 -0.006 0.000 1.383 233 S CB -0.805 62.365 63.200 -0.049 0.000 0.988 233 S HN 0.947 nan 8.310 nan 0.000 0.236 234 D N 3.266 123.717 120.400 0.084 0.000 3.352 234 D HA -0.271 4.369 4.640 0.000 0.000 0.196 234 D C 0.084 176.486 176.300 0.170 0.000 1.475 234 D CA 1.429 55.491 54.000 0.104 0.000 0.960 234 D CB -0.659 40.173 40.800 0.053 0.000 0.605 234 D HN 0.746 nan 8.370 nan 0.000 0.653 235 Q N 0.528 120.404 119.800 0.126 0.000 2.735 235 Q HA 0.177 4.518 4.340 0.000 0.000 0.380 235 Q C 0.873 176.934 176.000 0.101 0.000 1.060 235 Q CA 0.206 56.105 55.803 0.159 0.000 1.025 235 Q CB 0.278 29.082 28.738 0.110 0.000 1.350 235 Q HN 0.461 nan 8.270 nan 0.000 0.424 236 Q N -1.064 118.754 119.800 0.030 0.000 2.369 236 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 236 Q C 1.022 177.007 176.000 -0.025 0.000 0.963 236 Q CA 0.437 56.208 55.803 -0.052 0.000 0.894 236 Q CB 0.269 28.909 28.738 -0.163 0.000 0.965 236 Q HN 0.504 nan 8.270 nan 0.000 0.475 237 W N 1.770 123.049 121.300 -0.036 0.000 2.381 237 W HA -0.139 4.521 4.660 0.000 0.000 0.301 237 W C 2.197 178.688 176.519 -0.047 0.000 1.205 237 W CA 1.376 58.689 57.345 -0.053 0.000 1.285 237 W CB -0.197 29.198 29.460 -0.107 0.000 1.133 237 W HN 0.132 nan 8.180 nan 0.000 0.521 238 K N 1.140 121.659 120.400 0.199 0.000 2.057 238 K HA -0.189 4.131 4.320 0.000 0.000 0.207 238 K C 1.889 178.524 176.600 0.058 0.000 1.049 238 K CA 2.244 58.589 56.287 0.097 0.000 0.931 238 K CB -1.008 31.531 32.500 0.065 0.000 0.714 238 K HN 0.018 nan 8.250 nan 0.000 0.440 239 V N -0.538 119.402 119.914 0.043 0.000 2.591 239 V HA 0.017 4.137 4.120 0.000 0.000 0.249 239 V C 1.877 177.968 176.094 -0.006 0.000 1.053 239 V CA 1.265 63.567 62.300 0.004 0.000 1.068 239 V CB -0.292 31.526 31.823 -0.008 0.000 0.689 239 V HN 0.308 nan 8.190 nan 0.000 0.462 240 L N 1.536 122.773 121.223 0.023 0.000 2.179 240 L HA -0.020 4.320 4.340 0.000 0.000 0.208 240 L C 2.787 179.683 176.870 0.043 0.000 1.096 240 L CA 1.518 56.374 54.840 0.027 0.000 0.779 240 L CB -0.478 41.608 42.059 0.045 0.000 0.922 240 L HN 0.620 nan 8.230 nan 0.000 0.443 241 S N -0.983 114.763 115.700 0.077 0.000 2.561 241 S HA -0.066 4.404 4.470 0.000 0.000 0.225 241 S C 1.682 176.290 174.600 0.014 0.000 0.977 241 S CA 0.224 58.460 58.200 0.059 0.000 0.926 241 S CB -0.161 63.083 63.200 0.073 0.000 0.769 241 S HN 0.384 nan 8.310 nan 0.000 0.533 242 K N 1.190 121.585 120.400 -0.009 0.000 2.155 242 K HA 0.140 4.460 4.320 0.000 0.000 0.203 242 K C 1.822 178.399 176.600 -0.039 0.000 1.052 242 K CA 0.961 57.230 56.287 -0.030 0.000 0.948 242 K CB -0.473 31.995 32.500 -0.054 0.000 0.728 242 K HN 0.384 nan 8.250 nan 0.000 0.448 243 L N 1.269 122.452 121.223 -0.067 0.000 2.083 243 L HA -0.167 4.174 4.340 0.000 0.000 0.209 243 L C 2.628 179.510 176.870 0.020 0.000 1.083 243 L CA 1.247 56.045 54.840 -0.069 0.000 0.752 243 L CB -0.343 41.655 42.059 -0.102 0.000 0.899 243 L HN 0.163 nan 8.230 nan 0.000 0.433 244 K N 0.028 120.432 120.400 0.007 0.000 2.116 244 K HA -0.095 4.225 4.320 0.000 0.000 0.203 244 K C 1.745 178.399 176.600 0.091 0.000 1.052 244 K CA 1.038 57.337 56.287 0.019 0.000 0.952 244 K CB 0.144 32.637 32.500 -0.012 0.000 0.729 244 K HN 0.307 nan 8.250 nan 0.000 0.446 245 N N -0.087 118.651 118.700 0.063 0.000 2.416 245 N HA -0.040 4.700 4.740 0.000 0.000 0.177 245 N C 1.633 177.195 175.510 0.087 0.000 1.036 245 N CA 0.944 54.035 53.050 0.068 0.000 0.901 245 N CB 0.269 38.765 38.487 0.015 0.000 0.976 245 N HN 0.311 nan 8.380 nan 0.000 0.444 246 G N -0.243 108.606 108.800 0.082 0.000 2.464 246 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 246 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 246 G C 1.387 176.371 174.900 0.141 0.000 1.138 246 G CA 0.073 45.219 45.100 0.076 0.000 0.793 246 G HN 0.315 nan 8.290 nan 0.000 0.539 247 Y N 0.823 121.156 120.300 0.054 0.000 2.163 247 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 247 Y C 2.896 178.867 175.900 0.118 0.000 1.136 247 Y CA 2.356 60.508 58.100 0.086 0.000 1.147 247 Y CB -0.142 38.360 38.460 0.070 0.000 0.987 247 Y HN 0.292 nan 8.280 nan 0.000 0.509 248 Q N -0.023 120.010 119.800 0.388 0.000 2.084 248 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 248 Q C 1.735 177.872 176.000 0.229 0.000 0.978 248 Q CA 1.929 57.970 55.803 0.396 0.000 0.844 248 Q CB -0.186 28.755 28.738 0.338 0.000 0.898 248 Q HN 0.496 nan 8.270 nan 0.000 0.426 249 D N -0.437 120.036 120.400 0.121 0.000 2.117 249 D HA -0.099 4.541 4.640 0.000 0.000 0.197 249 D C 1.933 178.210 176.300 -0.037 0.000 0.987 249 D CA 1.300 55.329 54.000 0.048 0.000 0.829 249 D CB -0.021 40.793 40.800 0.022 0.000 0.961 249 D HN 0.169 nan 8.370 nan 0.000 0.460 250 S N -0.030 115.622 115.700 -0.080 0.000 2.406 250 S HA 0.020 4.490 4.470 0.000 0.000 0.228 250 S C 2.096 176.492 174.600 -0.339 0.000 1.020 250 S CA 0.400 58.484 58.200 -0.193 0.000 0.965 250 S CB 0.151 63.312 63.200 -0.066 0.000 0.798 250 S HN 0.261 nan 8.310 nan 0.000 0.488 251 L N -1.163 119.789 121.223 -0.452 0.000 2.416 251 L HA 0.232 4.572 4.340 0.000 0.000 0.216 251 L C 1.055 177.257 176.870 -1.114 0.000 1.098 251 L CA 0.836 55.160 54.840 -0.860 0.000 0.840 251 L CB -0.134 41.164 42.059 -1.268 0.000 0.981 251 L HN 0.296 nan 8.230 nan 0.000 0.462 252 F N -2.403 117.524 119.950 -0.039 0.000 2.876 252 F HA 0.136 4.663 4.527 0.000 0.000 0.344 252 F C 2.131 177.935 175.800 0.007 0.000 1.029 252 F CA 0.042 58.043 58.000 0.001 0.000 1.154 252 F CB -0.276 38.742 39.000 0.030 0.000 1.040 252 F HN -0.277 nan 8.300 nan 0.000 0.576 253 T N -0.425 114.199 114.554 0.116 0.000 3.055 253 T HA -0.063 4.288 4.350 0.000 0.000 0.265 253 T C 1.086 175.800 174.700 0.022 0.000 1.111 253 T CA 0.668 62.815 62.100 0.077 0.000 1.118 253 T CB -0.232 68.666 68.868 0.051 0.000 0.909 253 T HN 0.138 nan 8.240 nan 0.000 0.501 254 S N 2.224 117.903 115.700 -0.035 0.000 2.552 254 S HA 0.035 4.505 4.470 0.000 0.000 0.289 254 S C -1.148 173.442 174.600 -0.016 0.000 1.304 254 S CA -1.334 56.828 58.200 -0.063 0.000 1.063 254 S CB 0.889 64.008 63.200 -0.135 0.000 0.848 254 S HN 0.050 nan 8.310 nan 0.000 0.499 255 P HA -0.161 nan 4.420 nan 0.000 0.214 255 P C 1.197 178.511 177.300 0.023 0.000 1.163 255 P CA 1.371 64.479 63.100 0.014 0.000 0.883 255 P CB -0.093 31.610 31.700 0.005 0.000 0.788 256 E N -0.070 120.122 120.200 -0.015 0.000 2.208 256 E HA -0.047 4.303 4.350 0.000 0.000 0.193 256 E C 2.115 178.755 176.600 0.067 0.000 0.988 256 E CA 0.825 57.228 56.400 0.005 0.000 0.828 256 E CB -1.378 28.264 29.700 -0.097 0.000 0.763 256 E HN 0.137 nan 8.360 nan 0.000 0.478 257 V N 1.814 121.736 119.914 0.013 0.000 2.488 257 V HA -0.089 4.031 4.120 0.000 0.000 0.246 257 V C 2.575 178.754 176.094 0.142 0.000 1.046 257 V CA 1.456 63.806 62.300 0.083 0.000 1.053 257 V CB -0.627 31.176 31.823 -0.033 0.000 0.679 257 V HN 0.346 nan 8.190 nan 0.000 0.458 258 A N 0.652 123.540 122.820 0.113 0.000 1.858 258 A HA -0.256 4.064 4.320 0.000 0.000 0.216 258 A C 2.390 180.056 177.584 0.137 0.000 1.190 258 A CA 2.084 54.206 52.037 0.142 0.000 0.617 258 A CB -0.605 18.470 19.000 0.125 0.000 0.827 258 A HN 0.484 nan 8.150 nan 0.000 0.443 259 R N -0.241 120.333 120.500 0.123 0.000 2.117 259 R HA -0.228 4.112 4.340 0.000 0.000 0.243 259 R C 2.015 178.383 176.300 0.114 0.000 1.143 259 R CA 2.094 58.261 56.100 0.111 0.000 0.968 259 R CB -0.360 30.003 30.300 0.104 0.000 0.863 259 R HN 0.633 nan 8.270 nan 0.000 0.444 260 N N -0.448 118.346 118.700 0.156 0.000 2.124 260 N HA -0.112 4.628 4.740 0.000 0.000 0.189 260 N C 1.674 177.240 175.510 0.093 0.000 1.050 260 N CA 1.418 54.538 53.050 0.118 0.000 0.848 260 N CB -0.307 38.284 38.487 0.173 0.000 1.027 260 N HN 0.025 nan 8.380 nan 0.000 0.435 261 V N 0.583 120.579 119.914 0.137 0.000 2.439 261 V HA -0.253 3.867 4.120 0.000 0.000 0.253 261 V C 1.941 178.093 176.094 0.098 0.000 1.074 261 V CA 2.136 64.516 62.300 0.133 0.000 1.076 261 V CB -0.868 31.090 31.823 0.223 0.000 0.664 261 V HN 0.549 nan 8.190 nan 0.000 0.461 262 A N -1.395 121.483 122.820 0.097 0.000 2.195 262 A HA -0.020 4.300 4.320 0.000 0.000 0.210 262 A C 2.148 179.758 177.584 0.043 0.000 1.165 262 A CA 0.942 53.020 52.037 0.069 0.000 0.806 262 A CB -0.369 18.683 19.000 0.087 0.000 0.847 262 A HN 0.513 nan 8.150 nan 0.000 0.482 263 K N 0.763 121.188 120.400 0.042 0.000 2.137 263 K HA -0.223 4.098 4.320 0.000 0.000 0.216 263 K C -0.846 175.761 176.600 0.013 0.000 1.052 263 K CA 2.378 58.680 56.287 0.025 0.000 0.939 263 K CB -0.913 31.596 32.500 0.016 0.000 0.724 263 K HN 0.449 nan 8.250 nan 0.000 0.465 264 P HA -0.106 nan 4.420 nan 0.000 0.222 264 P C 1.430 178.727 177.300 -0.004 0.000 1.153 264 P CA 0.847 63.943 63.100 -0.007 0.000 0.798 264 P CB 0.084 31.765 31.700 -0.033 0.000 0.796 265 L N -0.694 120.510 121.223 -0.031 0.000 2.209 265 L HA -0.004 4.336 4.340 0.000 0.000 0.207 265 L C 2.651 179.540 176.870 0.032 0.000 1.094 265 L CA 1.098 55.915 54.840 -0.038 0.000 0.790 265 L CB -1.274 40.746 42.059 -0.066 0.000 0.932 265 L HN -0.225 nan 8.230 nan 0.000 0.447 266 V N -1.583 118.349 119.914 0.029 0.000 2.358 266 V HA -0.250 3.870 4.120 0.000 0.000 0.246 266 V C 2.668 178.769 176.094 0.012 0.000 1.047 266 V CA 1.763 64.077 62.300 0.024 0.000 1.035 266 V CB -0.469 31.371 31.823 0.029 0.000 0.658 266 V HN 0.535 nan 8.190 nan 0.000 0.452 267 S N -1.324 114.388 115.700 0.019 0.000 2.368 267 S HA -0.255 4.215 4.470 0.000 0.000 0.225 267 S C 1.973 176.577 174.600 0.007 0.000 1.030 267 S CA 1.888 60.089 58.200 0.002 0.000 0.999 267 S CB -0.420 62.782 63.200 0.003 0.000 0.844 267 S HN 0.658 nan 8.310 nan 0.000 0.459 268 Y N 1.674 121.938 120.300 -0.061 0.000 2.089 268 Y HA -0.096 4.454 4.550 0.000 0.000 0.282 268 Y C 2.089 177.954 175.900 -0.058 0.000 1.139 268 Y CA 1.898 59.968 58.100 -0.050 0.000 1.123 268 Y CB -0.260 38.170 38.460 -0.050 0.000 0.980 268 Y HN 0.231 nan 8.280 nan 0.000 0.493 269 I N 0.456 121.151 120.570 0.208 0.000 2.208 269 I HA -0.281 3.889 4.170 0.000 0.000 0.245 269 I C 0.885 176.986 176.117 -0.026 0.000 1.097 269 I CA 1.616 62.946 61.300 0.050 0.000 1.363 269 I CB -1.579 36.350 38.000 -0.119 0.000 1.051 269 I HN 0.306 nan 8.210 nan 0.000 0.413 270 D N 1.309 121.678 120.400 -0.051 0.000 2.608 270 D HA 0.062 4.702 4.640 0.000 0.000 0.224 270 D C 1.088 177.339 176.300 -0.082 0.000 1.123 270 D CA 0.206 54.160 54.000 -0.078 0.000 1.030 270 D CB 0.014 40.761 40.800 -0.090 0.000 1.093 270 D HN 0.240 nan 8.370 nan 0.000 0.497 271 K N 1.024 121.370 120.400 -0.091 0.000 2.163 271 K HA -0.022 4.298 4.320 0.000 0.000 0.139 271 K C 1.043 177.562 176.600 -0.135 0.000 2.374 271 K CA 0.439 56.646 56.287 -0.132 0.000 1.245 271 K CB -0.896 31.479 32.500 -0.209 0.000 2.645 271 K HN 0.124 nan 8.250 nan 0.000 0.442 272 A N 1.180 123.914 122.820 -0.143 0.000 2.072 272 A HA 0.158 4.478 4.320 0.000 0.000 0.216 272 A C 1.600 179.184 177.584 -0.000 0.000 1.156 272 A CA 0.894 52.877 52.037 -0.090 0.000 0.701 272 A CB 0.020 19.003 19.000 -0.029 0.000 0.816 272 A HN 0.198 nan 8.150 nan 0.000 0.458 273 L N -1.885 119.355 121.223 0.030 0.000 2.575 273 L HA 0.185 4.526 4.340 0.000 0.000 0.228 273 L C 1.626 178.569 176.870 0.122 0.000 1.075 273 L CA 0.909 55.817 54.840 0.113 0.000 0.867 273 L CB 0.849 43.040 42.059 0.220 0.000 1.097 273 L HN 0.173 nan 8.230 nan 0.000 0.485 274 V N -2.570 117.375 119.914 0.051 0.000 3.668 274 V HA -0.001 4.119 4.120 0.000 0.000 0.199 274 V C 2.170 178.265 176.094 0.001 0.000 1.241 274 V CA 1.041 63.365 62.300 0.040 0.000 1.308 274 V CB -0.284 31.545 31.823 0.009 0.000 1.411 274 V HN 0.310 nan 8.190 nan 0.000 0.535 275 T N -2.067 112.470 114.554 -0.028 0.000 2.881 275 T HA -0.119 4.232 4.350 0.000 0.000 0.270 275 T C 0.658 175.328 174.700 -0.050 0.000 1.068 275 T CA 1.773 63.849 62.100 -0.040 0.000 1.131 275 T CB -0.161 68.674 68.868 -0.055 0.000 0.871 275 T HN 0.416 nan 8.240 nan 0.000 0.479 276 D N 0.483 120.846 120.400 -0.061 0.000 2.908 276 D HA 0.263 4.903 4.640 0.000 0.000 0.361 276 D C 1.019 177.281 176.300 -0.063 0.000 1.416 276 D CA -0.215 53.740 54.000 -0.075 0.000 0.796 276 D CB 0.655 41.387 40.800 -0.115 0.000 1.185 276 D HN 0.375 nan 8.370 nan 0.000 0.451 277 R N -0.167 120.316 120.500 -0.030 0.000 2.120 277 R HA -0.088 4.252 4.340 0.000 0.000 0.234 277 R C 2.240 178.527 176.300 -0.023 0.000 1.123 277 R CA 1.587 57.680 56.100 -0.011 0.000 0.975 277 R CB -0.627 29.685 30.300 0.021 0.000 0.866 277 R HN 0.113 nan 8.270 nan 0.000 0.446 278 T N -1.485 113.050 114.554 -0.031 0.000 2.962 278 T HA -0.079 4.271 4.350 0.000 0.000 0.270 278 T C 1.888 176.554 174.700 -0.056 0.000 1.088 278 T CA 1.260 63.338 62.100 -0.037 0.000 1.127 278 T CB -0.158 68.689 68.868 -0.036 0.000 0.883 278 T HN 0.316 nan 8.240 nan 0.000 0.493 279 S N 1.059 116.715 115.700 -0.075 0.000 2.483 279 S HA 0.588 5.058 4.470 0.000 0.000 0.221 279 S C 1.205 175.737 174.600 -0.114 0.000 1.030 279 S CA -0.113 58.025 58.200 -0.103 0.000 0.925 279 S CB -0.348 62.779 63.200 -0.122 0.000 0.795 279 S HN 0.777 nan 8.310 nan 0.000 0.511 280 A N 3.998 126.761 122.820 -0.095 0.000 2.425 280 A HA 0.538 4.858 4.320 0.000 0.000 0.242 280 A C -1.945 175.615 177.584 -0.039 0.000 1.077 280 A CA -1.154 50.832 52.037 -0.085 0.000 0.781 280 A CB -0.431 18.540 19.000 -0.048 0.000 1.020 280 A HN 0.395 nan 8.150 nan 0.000 0.494 281 P HA 0.213 nan 4.420 nan 0.000 0.276 281 P C 0.068 177.408 177.300 0.066 0.000 1.244 281 P CA -0.417 62.714 63.100 0.052 0.000 0.801 281 P CB 0.896 32.673 31.700 0.127 0.000 1.006 282 K N 0.555 120.987 120.400 0.054 0.000 2.089 282 K HA -0.078 4.243 4.320 0.000 0.000 0.210 282 K C 0.718 177.365 176.600 0.080 0.000 1.048 282 K CA 1.405 57.716 56.287 0.040 0.000 0.926 282 K CB -0.302 32.206 32.500 0.014 0.000 0.714 282 K HN 0.469 nan 8.250 nan 0.000 0.448 283 I N 0.480 121.124 120.570 0.123 0.000 2.498 283 I HA 0.146 4.316 4.170 0.000 0.000 0.290 283 I C -0.663 175.605 176.117 0.252 0.000 1.032 283 I CA -0.529 60.881 61.300 0.184 0.000 1.073 283 I CB 2.437 40.557 38.000 0.200 0.000 1.251 283 I HN -0.156 nan 8.210 nan 0.000 0.426 284 T N 5.013 119.731 114.554 0.273 0.000 2.876 284 T HA 0.580 4.930 4.350 0.000 0.000 0.289 284 T C -0.759 174.106 174.700 0.276 0.000 1.014 284 T CA -0.510 61.793 62.100 0.339 0.000 0.986 284 T CB 2.300 71.385 68.868 0.363 0.000 1.021 284 T HN 0.189 nan 8.240 nan 0.000 0.458 285 V N 4.553 124.620 119.914 0.256 0.000 2.380 285 V HA 0.389 4.509 4.120 0.000 0.000 0.286 285 V C -1.105 175.037 176.094 0.080 0.000 1.015 285 V CA -0.881 61.498 62.300 0.131 0.000 0.834 285 V CB 1.324 33.224 31.823 0.128 0.000 1.009 285 V HN 0.608 nan 8.190 nan 0.000 0.428 286 L N 5.870 127.105 121.223 0.021 0.000 2.265 286 L HA 0.536 4.876 4.340 0.000 0.000 0.289 286 L C -0.026 176.738 176.870 -0.176 0.000 1.033 286 L CA -0.325 54.498 54.840 -0.029 0.000 0.814 286 L CB 1.513 43.579 42.059 0.011 0.000 1.203 286 L HN 0.345 nan 8.230 nan 0.000 0.423 287 V N 3.920 123.609 119.914 -0.374 0.000 2.333 287 V HA 0.737 4.857 4.120 0.000 0.000 0.274 287 V C 0.753 176.329 176.094 -0.862 0.000 1.028 287 V CA -0.216 61.796 62.300 -0.481 0.000 0.851 287 V CB 0.885 32.483 31.823 -0.376 0.000 1.000 287 V HN 0.953 nan 8.190 nan 0.000 0.456 288 G N 3.770 112.185 108.800 -0.642 0.000 3.286 288 G HA2 0.553 4.513 3.960 0.000 0.000 0.166 288 G HA3 0.553 4.513 3.960 0.000 0.000 0.166 288 G C -0.546 173.944 174.900 -0.683 0.000 1.155 288 G CA -0.317 44.386 45.100 -0.663 0.000 0.871 288 G HN 0.589 nan 8.290 nan 0.000 0.637 289 H N -0.645 118.333 119.070 -0.153 0.000 2.907 289 H HA 0.210 4.766 4.556 0.000 0.000 0.361 289 H C 0.391 175.648 175.328 -0.118 0.000 1.194 289 H CA 0.116 56.086 56.048 -0.130 0.000 1.152 289 H CB 2.299 31.985 29.762 -0.127 0.000 1.867 289 H HN 0.581 nan 8.280 nan 0.000 0.561 290 D N -0.209 120.201 120.400 0.017 0.000 2.218 290 D HA -0.123 4.517 4.640 0.000 0.000 0.204 290 D C 1.355 177.575 176.300 -0.134 0.000 0.976 290 D CA 1.094 55.080 54.000 -0.024 0.000 0.853 290 D CB -0.271 40.537 40.800 0.013 0.000 0.939 290 D HN 0.186 nan 8.370 nan 0.000 0.481 291 S N 0.397 115.919 115.700 -0.296 0.000 2.368 291 S HA -0.172 4.298 4.470 0.000 0.000 0.225 291 S C 1.686 176.015 174.600 -0.451 0.000 1.030 291 S CA 1.331 59.035 58.200 -0.826 0.000 0.999 291 S CB -0.591 61.986 63.200 -1.039 0.000 0.844 291 S HN 0.455 nan 8.310 nan 0.000 0.459 292 N N 0.934 119.529 118.700 -0.176 0.000 2.120 292 N HA 0.007 4.747 4.740 0.000 0.000 0.188 292 N C 1.619 177.114 175.510 -0.025 0.000 1.024 292 N CA 1.234 54.260 53.050 -0.041 0.000 0.852 292 N CB -0.239 38.291 38.487 0.073 0.000 1.003 292 N HN 0.322 nan 8.380 nan 0.000 0.424 293 I N 0.722 121.268 120.570 -0.039 0.000 2.546 293 I HA -0.137 4.033 4.170 0.000 0.000 0.255 293 I C 2.345 178.457 176.117 -0.009 0.000 1.163 293 I CA 0.327 61.604 61.300 -0.039 0.000 1.457 293 I CB -0.187 37.783 38.000 -0.050 0.000 1.092 293 I HN 0.170 nan 8.210 nan 0.000 0.434 294 A N 0.825 123.647 122.820 0.004 0.000 1.872 294 A HA -0.173 4.147 4.320 0.000 0.000 0.214 294 A C 2.507 180.159 177.584 0.113 0.000 1.187 294 A CA 1.893 53.976 52.037 0.077 0.000 0.614 294 A CB -0.747 18.319 19.000 0.111 0.000 0.826 294 A HN 0.471 nan 8.150 nan 0.000 0.442 295 S N -0.299 115.465 115.700 0.107 0.000 2.406 295 S HA -0.029 4.441 4.470 0.000 0.000 0.228 295 S C 1.918 176.593 174.600 0.124 0.000 1.020 295 S CA 1.033 59.326 58.200 0.154 0.000 0.965 295 S CB -0.488 62.822 63.200 0.182 0.000 0.798 295 S HN 0.385 nan 8.310 nan 0.000 0.488 296 L N 0.742 122.020 121.223 0.091 0.000 2.005 296 L HA 0.034 4.374 4.340 0.000 0.000 0.207 296 L C 2.261 179.229 176.870 0.164 0.000 1.072 296 L CA 1.656 56.564 54.840 0.113 0.000 0.744 296 L CB -1.058 41.052 42.059 0.085 0.000 0.895 296 L HN 0.312 nan 8.230 nan 0.000 0.433 297 L N 0.061 121.325 121.223 0.069 0.000 2.079 297 L HA -0.188 4.152 4.340 0.000 0.000 0.210 297 L C 2.595 179.642 176.870 0.296 0.000 1.081 297 L CA 1.933 56.784 54.840 0.017 0.000 0.752 297 L CB -1.257 40.698 42.059 -0.172 0.000 0.896 297 L HN 0.265 nan 8.230 nan 0.000 0.433 298 T N -0.987 113.691 114.554 0.206 0.000 2.732 298 T HA -0.085 4.265 4.350 0.000 0.000 0.261 298 T C 1.966 176.780 174.700 0.191 0.000 1.040 298 T CA 1.099 63.317 62.100 0.197 0.000 1.145 298 T CB -0.385 68.569 68.868 0.143 0.000 0.866 298 T HN 0.388 nan 8.240 nan 0.000 0.427 299 A N 1.378 124.301 122.820 0.171 0.000 1.958 299 A HA -0.043 4.277 4.320 0.000 0.000 0.221 299 A C 1.874 179.544 177.584 0.144 0.000 1.178 299 A CA 1.326 53.447 52.037 0.140 0.000 0.642 299 A CB -0.871 18.203 19.000 0.124 0.000 0.816 299 A HN 0.531 nan 8.150 nan 0.000 0.453 300 L N -0.407 120.950 121.223 0.223 0.000 2.688 300 L HA 0.104 4.444 4.340 0.000 0.000 0.234 300 L C 0.101 177.047 176.870 0.128 0.000 1.192 300 L CA -0.150 54.801 54.840 0.184 0.000 0.984 300 L CB -0.487 41.757 42.059 0.308 0.000 1.232 300 L HN 0.300 nan 8.230 nan 0.000 0.465 301 D N 1.101 121.596 120.400 0.159 0.000 2.886 301 D HA -0.272 4.368 4.640 0.000 0.000 0.221 301 D C -0.239 176.128 176.300 0.111 0.000 1.227 301 D CA 0.667 54.740 54.000 0.123 0.000 0.746 301 D CB -0.699 40.130 40.800 0.050 0.000 0.935 301 D HN 0.022 nan 8.370 nan 0.000 0.399 302 F N 0.797 120.808 119.950 0.101 0.000 2.382 302 F HA 0.314 4.841 4.527 0.000 0.000 0.331 302 F C 1.370 177.237 175.800 0.111 0.000 1.121 302 F CA -0.314 57.754 58.000 0.114 0.000 1.183 302 F CB 0.693 39.779 39.000 0.143 0.000 1.207 302 F HN -0.088 nan 8.300 nan 0.000 0.555 303 K N 4.579 125.142 120.400 0.270 0.000 2.237 303 K HA 0.256 4.576 4.320 0.000 0.000 0.270 303 K C -2.385 174.366 176.600 0.252 0.000 1.015 303 K CA -1.487 54.917 56.287 0.194 0.000 0.949 303 K CB 0.300 32.884 32.500 0.140 0.000 0.976 303 K HN 0.200 nan 8.250 nan 0.000 0.472 304 P HA -0.008 nan 4.420 nan 0.000 0.269 304 P C -1.221 176.178 177.300 0.166 0.000 1.211 304 P CA 0.268 63.420 63.100 0.087 0.000 0.781 304 P CB 0.100 31.808 31.700 0.014 0.000 0.877 305 Y N -2.511 117.825 120.300 0.060 0.000 2.689 305 Y HA 0.685 5.235 4.550 0.000 0.000 0.333 305 Y C -1.191 174.717 175.900 0.013 0.000 1.190 305 Y CA -1.280 56.849 58.100 0.049 0.000 1.063 305 Y CB 1.262 39.762 38.460 0.065 0.000 1.294 305 Y HN 0.425 nan 8.280 nan 0.000 0.466 306 Q N 1.497 121.450 119.800 0.255 0.000 2.280 306 Q HA 0.476 4.816 4.340 0.000 0.000 0.259 306 Q C -2.313 173.768 176.000 0.134 0.000 0.964 306 Q CA -0.830 55.037 55.803 0.106 0.000 0.844 306 Q CB 1.897 30.665 28.738 0.050 0.000 1.334 306 Q HN 0.731 nan 8.270 nan 0.000 0.423 307 L N 4.615 125.845 121.223 0.012 0.000 2.265 307 L HA 0.290 4.630 4.340 0.000 0.000 0.288 307 L C -0.125 176.696 176.870 -0.082 0.000 1.058 307 L CA -0.184 54.545 54.840 -0.185 0.000 0.809 307 L CB 0.175 41.843 42.059 -0.652 0.000 1.179 307 L HN 0.606 nan 8.230 nan 0.000 0.429 308 H N -0.019 119.124 119.070 0.122 0.000 2.764 308 H HA 0.299 4.855 4.556 0.000 0.000 0.341 308 H C -0.102 175.303 175.328 0.129 0.000 1.072 308 H CA -0.517 55.589 56.048 0.097 0.000 1.444 308 H CB -0.014 29.792 29.762 0.074 0.000 1.458 308 H HN 0.719 nan 8.280 nan 0.000 0.572 309 D N -0.613 119.904 120.400 0.196 0.000 2.945 309 D HA -0.212 4.428 4.640 0.000 0.000 0.225 309 D C -0.705 175.640 176.300 0.075 0.000 1.158 309 D CA 1.220 55.296 54.000 0.127 0.000 0.805 309 D CB -0.671 40.228 40.800 0.165 0.000 1.098 309 D HN 0.690 nan 8.370 nan 0.000 0.426 310 Q N -0.539 119.266 119.800 0.009 0.000 2.315 310 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 310 Q C -0.362 175.585 176.000 -0.088 0.000 1.053 310 Q CA -0.612 55.150 55.803 -0.068 0.000 0.817 310 Q CB 1.322 29.916 28.738 -0.240 0.000 1.326 310 Q HN 0.086 nan 8.270 nan 0.000 0.423 311 N N 1.162 119.820 118.700 -0.069 0.000 2.405 311 N HA 0.034 4.774 4.740 0.000 0.000 0.175 311 N C -0.734 174.748 175.510 -0.047 0.000 1.051 311 N CA 0.155 53.172 53.050 -0.056 0.000 0.899 311 N CB 0.561 39.008 38.487 -0.067 0.000 1.000 311 N HN 0.588 nan 8.380 nan 0.000 0.451 312 E N 0.617 120.787 120.200 -0.051 0.000 2.197 312 E HA 0.254 4.604 4.350 0.000 0.000 0.281 312 E C -0.078 176.458 176.600 -0.107 0.000 0.995 312 E CA -0.497 55.877 56.400 -0.043 0.000 0.808 312 E CB 1.501 31.207 29.700 0.010 0.000 1.093 312 E HN 0.081 nan 8.360 nan 0.000 0.394 313 R N 1.132 121.596 120.500 -0.060 0.000 2.237 313 R HA -0.014 4.326 4.340 0.000 0.000 0.219 313 R C 0.157 176.482 176.300 0.040 0.000 1.080 313 R CA 0.919 56.999 56.100 -0.033 0.000 0.995 313 R CB 0.143 30.416 30.300 -0.045 0.000 0.875 313 R HN 0.422 nan 8.270 nan 0.000 0.462 314 T N 1.805 116.364 114.554 0.008 0.000 3.226 314 T HA 0.243 4.593 4.350 0.000 0.000 0.378 314 T C -2.616 172.075 174.700 -0.015 0.000 1.380 314 T CA -1.395 60.748 62.100 0.071 0.000 1.396 314 T CB 1.686 70.625 68.868 0.119 0.000 1.044 314 T HN -0.153 nan 8.240 nan 0.000 0.586 315 P HA 0.021 nan 4.420 nan 0.000 0.263 315 P C 1.173 178.459 177.300 -0.023 0.000 1.168 315 P CA -0.219 62.796 63.100 -0.142 0.000 0.759 315 P CB 0.481 31.994 31.700 -0.311 0.000 0.782 316 I N 3.929 124.506 120.570 0.012 0.000 2.113 316 I HA -0.235 3.935 4.170 0.000 0.000 0.242 316 I C 1.790 177.900 176.117 -0.010 0.000 1.057 316 I CA 2.495 63.814 61.300 0.033 0.000 1.314 316 I CB -0.962 37.085 38.000 0.079 0.000 1.022 316 I HN 0.527 nan 8.210 nan 0.000 0.408 317 G N -0.752 108.030 108.800 -0.030 0.000 3.277 317 G HA2 0.328 4.288 3.960 0.000 0.000 0.243 317 G HA3 0.328 4.288 3.960 0.000 0.000 0.243 317 G C 0.802 175.719 174.900 0.028 0.000 1.107 317 G CA 0.246 45.337 45.100 -0.015 0.000 0.771 317 G HN 0.664 nan 8.290 nan 0.000 0.544 318 G N 0.516 109.366 108.800 0.084 0.000 2.484 318 G HA2 0.407 4.367 3.960 0.000 0.000 0.235 318 G HA3 0.407 4.367 3.960 0.000 0.000 0.235 318 G C -0.389 174.635 174.900 0.207 0.000 1.282 318 G CA -0.131 45.118 45.100 0.249 0.000 0.857 318 G HN 0.314 nan 8.290 nan 0.000 0.571 319 K N 0.707 121.212 120.400 0.175 0.000 2.427 319 K HA 0.378 4.698 4.320 0.000 0.000 0.252 319 K C -1.118 175.348 176.600 -0.222 0.000 0.931 319 K CA -0.804 55.450 56.287 -0.054 0.000 0.793 319 K CB 2.447 34.908 32.500 -0.065 0.000 1.211 319 K HN 0.242 nan 8.250 nan 0.000 0.426 320 I N 2.932 123.279 120.570 -0.372 0.000 2.301 320 I HA 0.066 4.236 4.170 0.000 0.000 0.292 320 I C -0.313 175.709 176.117 -0.158 0.000 1.046 320 I CA -0.491 60.517 61.300 -0.487 0.000 1.282 320 I CB 1.210 38.894 38.000 -0.527 0.000 1.409 320 I HN 0.324 nan 8.210 nan 0.000 0.484 321 V N 5.707 125.530 119.914 -0.151 0.000 2.328 321 V HA 0.547 4.667 4.120 0.000 0.000 0.278 321 V C -0.444 175.661 176.094 0.019 0.000 1.021 321 V CA -0.450 61.875 62.300 0.042 0.000 0.838 321 V CB 0.329 32.182 31.823 0.050 0.000 0.999 321 V HN 0.401 nan 8.190 nan 0.000 0.447 322 F N 4.294 124.280 119.950 0.060 0.000 2.427 322 F HA 0.599 5.126 4.527 0.000 0.000 0.352 322 F C 0.765 176.605 175.800 0.068 0.000 1.100 322 F CA -0.074 57.958 58.000 0.053 0.000 1.191 322 F CB 1.311 40.366 39.000 0.093 0.000 1.128 322 F HN 0.538 nan 8.300 nan 0.000 0.533 323 Q N 3.012 122.930 119.800 0.197 0.000 2.290 323 Q HA 0.339 4.679 4.340 0.000 0.000 0.269 323 Q C -0.747 175.362 176.000 0.181 0.000 1.016 323 Q CA -0.861 55.067 55.803 0.209 0.000 0.754 323 Q CB 2.578 31.558 28.738 0.404 0.000 1.247 323 Q HN 0.530 nan 8.270 nan 0.000 0.451 324 R N 2.542 123.082 120.500 0.067 0.000 2.202 324 R HA 0.356 4.697 4.340 0.000 0.000 0.334 324 R C -1.431 174.908 176.300 0.065 0.000 1.036 324 R CA -0.191 55.963 56.100 0.089 0.000 0.878 324 R CB 0.609 30.942 30.300 0.055 0.000 1.067 324 R HN 0.554 nan 8.270 nan 0.000 0.457 325 W N 2.877 124.243 121.300 0.110 0.000 2.578 325 W HA 0.280 4.940 4.660 0.000 0.000 0.346 325 W C 0.049 176.571 176.519 0.005 0.000 1.075 325 W CA -0.515 56.895 57.345 0.109 0.000 1.233 325 W CB 1.190 30.773 29.460 0.205 0.000 1.358 325 W HN 0.411 nan 8.180 nan 0.000 0.574 326 H N 2.833 122.007 119.070 0.173 0.000 2.511 326 H HA 0.114 4.670 4.556 0.000 0.000 0.328 326 H C -0.979 174.362 175.328 0.022 0.000 1.044 326 H CA -0.492 55.589 56.048 0.055 0.000 1.212 326 H CB 1.243 31.033 29.762 0.047 0.000 1.428 326 H HN 0.358 nan 8.280 nan 0.000 0.483 327 D N 3.635 123.762 120.400 -0.454 0.000 2.336 327 D HA -0.026 4.614 4.640 0.000 0.000 0.249 327 D C 1.139 177.409 176.300 -0.049 0.000 1.213 327 D CA 0.115 53.984 54.000 -0.217 0.000 0.870 327 D CB 0.999 41.607 40.800 -0.320 0.000 1.076 327 D HN 0.649 nan 8.370 nan 0.000 0.483 328 S N 5.216 121.054 115.700 0.230 0.000 2.354 328 S HA -0.242 4.228 4.470 0.000 0.000 0.219 328 S C 1.646 176.328 174.600 0.137 0.000 1.035 328 S CA 0.625 58.970 58.200 0.241 0.000 1.037 328 S CB -0.219 63.097 63.200 0.194 0.000 0.956 328 S HN 0.432 nan 8.310 nan 0.000 0.428 329 K N 3.178 123.640 120.400 0.103 0.000 1.977 329 K HA -0.043 4.277 4.320 0.000 0.000 0.231 329 K C 1.353 177.978 176.600 0.042 0.000 1.040 329 K CA 1.681 58.005 56.287 0.062 0.000 1.029 329 K CB -1.604 30.926 32.500 0.050 0.000 0.737 329 K HN 0.626 nan 8.250 nan 0.000 0.446 330 A N 2.088 124.919 122.820 0.019 0.000 2.347 330 A HA 0.087 4.407 4.320 0.000 0.000 0.287 330 A C 0.354 177.905 177.584 -0.056 0.000 1.199 330 A CA -0.189 51.842 52.037 -0.010 0.000 0.851 330 A CB -0.559 18.430 19.000 -0.019 0.000 1.118 330 A HN 0.461 nan 8.150 nan 0.000 0.525 331 N N 2.517 121.206 118.700 -0.017 0.000 3.063 331 N HA -0.026 4.714 4.740 0.000 0.000 0.327 331 N C 0.312 175.754 175.510 -0.113 0.000 1.225 331 N CA -0.053 52.991 53.050 -0.011 0.000 1.184 331 N CB -0.223 38.315 38.487 0.086 0.000 1.438 331 N HN 0.741 nan 8.380 nan 0.000 0.555 332 R N -0.723 119.613 120.500 -0.273 0.000 2.892 332 R HA 0.480 4.820 4.340 0.000 0.000 0.265 332 R C -1.313 174.779 176.300 -0.345 0.000 1.025 332 R CA -0.926 55.041 56.100 -0.221 0.000 0.982 332 R CB 1.008 31.232 30.300 -0.127 0.000 1.185 332 R HN -0.072 nan 8.270 nan 0.000 0.484 333 D N 0.643 120.954 120.400 -0.148 0.000 2.268 333 D HA 0.571 5.211 4.640 0.000 0.000 0.249 333 D C -0.380 175.900 176.300 -0.035 0.000 1.008 333 D CA -0.382 53.576 54.000 -0.069 0.000 0.939 333 D CB 1.595 42.422 40.800 0.045 0.000 1.170 333 D HN 0.341 nan 8.370 nan 0.000 0.468 334 L N 0.526 121.774 121.223 0.041 0.000 2.465 334 L HA 0.464 4.804 4.340 0.000 0.000 0.257 334 L C -0.980 176.011 176.870 0.201 0.000 0.988 334 L CA -1.071 53.838 54.840 0.114 0.000 0.827 334 L CB 2.134 44.253 42.059 0.099 0.000 1.397 334 L HN 0.189 nan 8.230 nan 0.000 0.410 335 M N 2.927 122.586 119.600 0.098 0.000 2.294 335 M HA 0.454 4.934 4.480 0.000 0.000 0.335 335 M C -1.146 175.096 176.300 -0.096 0.000 1.079 335 M CA -0.260 55.001 55.300 -0.066 0.000 0.982 335 M CB 1.394 33.747 32.600 -0.412 0.000 1.651 335 M HN 0.431 nan 8.290 nan 0.000 0.437 336 K N 5.868 126.204 120.400 -0.107 0.000 2.579 336 K HA 0.595 4.915 4.320 0.000 0.000 0.250 336 K C -1.843 174.657 176.600 -0.167 0.000 0.952 336 K CA -0.361 55.740 56.287 -0.309 0.000 0.857 336 K CB 1.008 33.071 32.500 -0.730 0.000 1.123 336 K HN 0.869 nan 8.250 nan 0.000 0.433 337 I N 3.053 123.502 120.570 -0.201 0.000 2.437 337 I HA 0.355 4.525 4.170 0.000 0.000 0.298 337 I C -0.287 175.710 176.117 -0.200 0.000 0.984 337 I CA -0.600 60.549 61.300 -0.251 0.000 1.214 337 I CB 1.811 39.627 38.000 -0.307 0.000 1.365 337 I HN 0.598 nan 8.210 nan 0.000 0.469 338 E N 4.000 124.067 120.200 -0.222 0.000 2.366 338 E HA 0.296 4.646 4.350 0.000 0.000 0.278 338 E C -1.733 174.773 176.600 -0.157 0.000 0.923 338 E CA -0.787 55.520 56.400 -0.155 0.000 0.761 338 E CB 2.983 32.602 29.700 -0.135 0.000 1.231 338 E HN 0.476 nan 8.360 nan 0.000 0.443 339 Y N 1.954 122.147 120.300 -0.178 0.000 2.353 339 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 339 Y C -0.845 175.057 175.900 0.002 0.000 0.972 339 Y CA -0.769 57.247 58.100 -0.140 0.000 1.157 339 Y CB 0.859 39.174 38.460 -0.242 0.000 1.157 339 Y HN 0.208 nan 8.280 nan 0.000 0.495 340 V N 7.989 128.091 119.914 0.314 0.000 2.384 340 V HA 0.345 4.465 4.120 0.000 0.000 0.287 340 V C -0.899 175.317 176.094 0.203 0.000 1.020 340 V CA -0.568 61.796 62.300 0.106 0.000 0.850 340 V CB 0.459 32.286 31.823 0.007 0.000 0.987 340 V HN 0.739 nan 8.190 nan 0.000 0.436 341 Y N 2.331 122.566 120.300 -0.107 0.000 2.744 341 Y HA 0.767 5.318 4.550 0.000 0.000 0.330 341 Y C -0.791 174.993 175.900 -0.193 0.000 1.263 341 Y CA -1.518 56.495 58.100 -0.145 0.000 1.065 341 Y CB 1.504 39.819 38.460 -0.242 0.000 1.306 341 Y HN 0.402 nan 8.280 nan 0.000 0.459 342 Q N 1.754 121.517 119.800 -0.062 0.000 2.293 342 Q HA 0.481 4.821 4.340 0.000 0.000 0.261 342 Q C -0.288 175.684 176.000 -0.048 0.000 0.960 342 Q CA -1.001 54.710 55.803 -0.154 0.000 0.882 342 Q CB 2.098 30.760 28.738 -0.127 0.000 1.275 342 Q HN 0.843 nan 8.270 nan 0.000 0.445 343 S N 1.197 116.841 115.700 -0.092 0.000 2.611 343 S HA 0.139 4.609 4.470 0.000 0.000 0.252 343 S C 1.105 175.687 174.600 -0.031 0.000 1.369 343 S CA 0.099 58.304 58.200 0.008 0.000 0.975 343 S CB 0.602 63.799 63.200 -0.005 0.000 0.937 343 S HN 0.744 nan 8.310 nan 0.000 0.584 344 A N 0.277 123.108 122.820 0.019 0.000 1.898 344 A HA 0.019 4.339 4.320 0.000 0.000 0.216 344 A C 2.111 179.774 177.584 0.131 0.000 1.181 344 A CA 1.568 53.662 52.037 0.095 0.000 0.620 344 A CB -1.201 17.878 19.000 0.132 0.000 0.819 344 A HN 0.841 nan 8.150 nan 0.000 0.442 345 E N -0.059 120.189 120.200 0.080 0.000 2.106 345 E HA -0.141 4.209 4.350 0.000 0.000 0.192 345 E C 2.166 178.753 176.600 -0.022 0.000 0.984 345 E CA 1.201 57.629 56.400 0.047 0.000 0.806 345 E CB -0.285 29.429 29.700 0.024 0.000 0.750 345 E HN 0.720 nan 8.360 nan 0.000 0.458 346 Q N -0.495 119.272 119.800 -0.055 0.000 2.170 346 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 346 Q C 2.048 177.988 176.000 -0.101 0.000 0.976 346 Q CA 0.918 56.662 55.803 -0.098 0.000 0.858 346 Q CB 0.016 28.678 28.738 -0.128 0.000 0.907 346 Q HN 0.303 nan 8.270 nan 0.000 0.433 347 L N -0.537 120.614 121.223 -0.121 0.000 2.049 347 L HA -0.101 4.239 4.340 0.000 0.000 0.203 347 L C 2.565 179.399 176.870 -0.059 0.000 1.074 347 L CA 0.943 55.685 54.840 -0.163 0.000 0.749 347 L CB -0.346 41.425 42.059 -0.480 0.000 0.907 347 L HN 0.112 nan 8.230 nan 0.000 0.439 348 R N 0.739 121.232 120.500 -0.011 0.000 2.081 348 R HA -0.151 4.189 4.340 0.000 0.000 0.235 348 R C 1.750 177.994 176.300 -0.092 0.000 1.131 348 R CA 2.069 58.126 56.100 -0.073 0.000 0.960 348 R CB -0.069 30.071 30.300 -0.267 0.000 0.856 348 R HN 0.370 nan 8.270 nan 0.000 0.436 349 N N -0.140 118.514 118.700 -0.076 0.000 2.424 349 N HA 0.146 4.886 4.740 0.000 0.000 0.178 349 N C -0.326 175.148 175.510 -0.061 0.000 1.060 349 N CA 0.792 53.798 53.050 -0.072 0.000 0.901 349 N CB 0.794 39.239 38.487 -0.070 0.000 0.979 349 N HN 0.351 nan 8.380 nan 0.000 0.451 350 A N 0.897 123.685 122.820 -0.052 0.000 2.429 350 A HA -0.165 4.155 4.320 0.000 0.000 0.290 350 A C -1.060 176.443 177.584 -0.135 0.000 1.439 350 A CA 0.203 52.231 52.037 -0.014 0.000 0.731 350 A CB -1.844 17.195 19.000 0.064 0.000 1.138 350 A HN 0.206 nan 8.150 nan 0.000 0.384 351 D N 0.647 120.911 120.400 -0.227 0.000 2.304 351 D HA 0.496 5.136 4.640 0.000 0.000 0.250 351 D C 0.769 176.668 176.300 -0.668 0.000 1.107 351 D CA 0.896 54.699 54.000 -0.328 0.000 0.885 351 D CB 1.452 42.122 40.800 -0.216 0.000 1.192 351 D HN 1.040 nan 8.370 nan 0.000 0.436 352 A N 2.783 125.191 122.820 -0.687 0.000 2.545 352 A HA 0.122 4.442 4.320 0.000 0.000 0.253 352 A C -0.156 177.184 177.584 -0.407 0.000 1.074 352 A CA -0.109 51.435 52.037 -0.822 0.000 0.760 352 A CB -0.146 18.653 19.000 -0.335 0.000 1.005 352 A HN 0.382 nan 8.150 nan 0.000 0.506 353 L N 3.854 124.909 121.223 -0.280 0.000 2.265 353 L HA 0.573 4.913 4.340 0.000 0.000 0.288 353 L C 0.918 177.921 176.870 0.221 0.000 1.058 353 L CA 0.868 55.697 54.840 -0.019 0.000 0.809 353 L CB 1.114 43.192 42.059 0.032 0.000 1.179 353 L HN 0.950 nan 8.230 nan 0.000 0.429 354 T N -0.455 114.217 114.554 0.197 0.000 2.787 354 T HA 0.441 4.791 4.350 0.000 0.000 0.297 354 T C 0.998 175.865 174.700 0.278 0.000 1.221 354 T CA -0.851 61.406 62.100 0.263 0.000 1.006 354 T CB 0.564 69.549 68.868 0.196 0.000 1.328 354 T HN 0.261 nan 8.240 nan 0.000 0.509 355 L N 0.271 121.617 121.223 0.206 0.000 2.201 355 L HA -0.105 4.235 4.340 0.000 0.000 0.212 355 L C 2.787 179.740 176.870 0.138 0.000 1.105 355 L CA 1.235 56.193 54.840 0.196 0.000 0.775 355 L CB -0.698 41.423 42.059 0.105 0.000 0.913 355 L HN 0.682 nan 8.230 nan 0.000 0.440 356 Q N 0.633 120.494 119.800 0.100 0.000 2.002 356 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 356 Q C 1.012 177.038 176.000 0.044 0.000 0.988 356 Q CA 1.657 57.497 55.803 0.061 0.000 0.843 356 Q CB -0.235 28.531 28.738 0.047 0.000 0.908 356 Q HN 0.449 nan 8.270 nan 0.000 0.420 357 A N 1.515 124.357 122.820 0.036 0.000 2.786 357 A HA 0.401 4.721 4.320 0.000 0.000 0.346 357 A C -2.426 175.137 177.584 -0.034 0.000 1.265 357 A CA -1.601 50.429 52.037 -0.013 0.000 0.858 357 A CB 0.152 19.126 19.000 -0.044 0.000 1.118 357 A HN 0.051 nan 8.150 nan 0.000 0.482 358 P HA 0.310 nan 4.420 nan 0.000 0.272 358 P C 0.255 177.292 177.300 -0.437 0.000 1.240 358 P CA 0.064 63.068 63.100 -0.161 0.000 0.791 358 P CB 0.971 32.697 31.700 0.042 0.000 0.978 359 A N 1.819 124.081 122.820 -0.930 0.000 2.313 359 A HA 0.205 4.525 4.320 0.000 0.000 0.261 359 A C 0.600 177.838 177.584 -0.578 0.000 1.090 359 A CA -0.361 51.233 52.037 -0.738 0.000 0.807 359 A CB -0.227 18.246 19.000 -0.879 0.000 1.055 359 A HN 0.511 nan 8.150 nan 0.000 0.492 360 Q N 0.278 119.687 119.800 -0.652 0.000 2.421 360 Q HA 0.345 4.685 4.340 0.000 0.000 0.255 360 Q C -0.592 175.003 176.000 -0.677 0.000 1.013 360 Q CA 0.577 55.951 55.803 -0.715 0.000 0.895 360 Q CB 0.494 28.418 28.738 -1.357 0.000 1.271 360 Q HN 0.634 nan 8.270 nan 0.000 0.460 361 R N 0.156 120.468 120.500 -0.313 0.000 2.510 361 R HA 0.549 4.889 4.340 0.000 0.000 0.287 361 R C -1.271 175.056 176.300 0.045 0.000 1.084 361 R CA -0.539 55.486 56.100 -0.125 0.000 0.934 361 R CB 1.420 31.660 30.300 -0.099 0.000 1.201 361 R HN 0.249 nan 8.270 nan 0.000 0.431 362 V N 1.925 121.893 119.914 0.089 0.000 2.487 362 V HA 0.364 4.484 4.120 0.000 0.000 0.298 362 V C 0.357 176.475 176.094 0.039 0.000 1.028 362 V CA -0.791 61.570 62.300 0.101 0.000 0.860 362 V CB 2.048 33.935 31.823 0.106 0.000 0.991 362 V HN 0.883 nan 8.190 nan 0.000 0.427 363 T N 4.648 119.215 114.554 0.022 0.000 2.780 363 T HA 0.684 5.034 4.350 0.000 0.000 0.294 363 T C -0.182 174.521 174.700 0.005 0.000 0.949 363 T CA -0.396 61.690 62.100 -0.022 0.000 1.074 363 T CB 0.424 69.265 68.868 -0.045 0.000 0.910 363 T HN 0.369 nan 8.240 nan 0.000 0.501 364 L N 1.950 123.170 121.223 -0.006 0.000 2.544 364 L HA 0.735 5.075 4.340 0.000 0.000 0.256 364 L C 0.479 177.424 176.870 0.124 0.000 1.097 364 L CA -1.159 53.737 54.840 0.093 0.000 0.812 364 L CB 0.778 42.898 42.059 0.102 0.000 1.440 364 L HN 0.775 nan 8.230 nan 0.000 0.496 365 E N 0.161 120.480 120.200 0.199 0.000 2.363 365 E HA 0.394 4.744 4.350 0.000 0.000 0.281 365 E C -2.013 174.495 176.600 -0.153 0.000 0.953 365 E CA -0.722 55.692 56.400 0.024 0.000 0.778 365 E CB 2.189 31.913 29.700 0.041 0.000 1.220 365 E HN 0.261 nan 8.360 nan 0.000 0.431 366 L N 2.763 123.816 121.223 -0.283 0.000 2.307 366 L HA 0.295 4.635 4.340 0.000 0.000 0.282 366 L C 1.310 178.101 176.870 -0.132 0.000 1.051 366 L CA 0.254 54.875 54.840 -0.364 0.000 0.804 366 L CB 1.655 43.515 42.059 -0.332 0.000 1.197 366 L HN 0.658 nan 8.230 nan 0.000 0.431 367 S N 2.258 117.903 115.700 -0.092 0.000 2.380 367 S HA -0.184 4.286 4.470 0.000 0.000 0.229 367 S C 1.598 176.185 174.600 -0.022 0.000 1.043 367 S CA 1.715 59.899 58.200 -0.027 0.000 1.038 367 S CB -0.338 62.858 63.200 -0.007 0.000 0.872 367 S HN 0.965 nan 8.310 nan 0.000 0.456 368 G N -1.471 107.308 108.800 -0.034 0.000 3.088 368 G HA2 0.104 4.064 3.960 0.000 0.000 0.212 368 G HA3 0.104 4.064 3.960 0.000 0.000 0.212 368 G C 0.197 175.100 174.900 0.007 0.000 1.173 368 G CA 0.078 45.170 45.100 -0.013 0.000 0.779 368 G HN 0.508 nan 8.290 nan 0.000 0.540 369 c N 1.357 119.959 118.600 0.004 0.000 3.465 369 c HA 0.430 5.001 4.570 0.000 0.000 0.193 369 c C -2.463 171.641 174.090 0.023 0.000 1.515 369 c CA -2.080 54.272 56.329 0.038 0.000 1.340 369 c CB -0.026 42.536 42.510 0.087 0.000 1.928 369 c HN 0.132 nan 8.230 nan 0.000 0.510 370 P HA -0.005 nan 4.420 nan 0.000 0.259 370 P C -0.128 177.193 177.300 0.035 0.000 1.163 370 P CA 0.554 63.670 63.100 0.026 0.000 0.760 370 P CB 0.296 32.013 31.700 0.027 0.000 0.762 371 I N 4.186 124.776 120.570 0.033 0.000 2.472 371 I HA 0.134 4.304 4.170 0.000 0.000 0.290 371 I C 0.667 176.818 176.117 0.057 0.000 1.016 371 I CA -0.216 61.109 61.300 0.041 0.000 1.348 371 I CB 0.518 38.532 38.000 0.024 0.000 1.417 371 I HN 0.373 nan 8.210 nan 0.000 0.521 372 D N 5.423 125.874 120.400 0.084 0.000 2.451 372 D HA 0.299 4.939 4.640 0.000 0.000 0.259 372 D C 1.033 177.385 176.300 0.087 0.000 1.201 372 D CA 0.002 54.053 54.000 0.086 0.000 1.028 372 D CB 0.353 41.216 40.800 0.105 0.000 1.095 372 D HN 0.516 nan 8.370 nan 0.000 0.539 373 A N -0.126 122.737 122.820 0.072 0.000 1.958 373 A HA -0.220 4.100 4.320 0.000 0.000 0.221 373 A C 1.491 179.122 177.584 0.079 0.000 1.178 373 A CA 1.824 53.898 52.037 0.061 0.000 0.642 373 A CB -0.674 18.351 19.000 0.042 0.000 0.816 373 A HN 0.631 nan 8.150 nan 0.000 0.453 374 D N -1.688 118.790 120.400 0.130 0.000 2.339 374 D HA 0.270 4.910 4.640 0.000 0.000 0.217 374 D C 1.228 177.662 176.300 0.223 0.000 1.050 374 D CA 0.952 55.063 54.000 0.185 0.000 0.856 374 D CB 0.150 41.083 40.800 0.222 0.000 0.922 374 D HN 0.640 nan 8.370 nan 0.000 0.518 375 G N 0.861 109.746 108.800 0.141 0.000 2.132 375 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 375 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 375 G C 0.006 174.829 174.900 -0.130 0.000 0.989 375 G CA -0.381 44.717 45.100 -0.004 0.000 0.676 375 G HN 0.201 nan 8.290 nan 0.000 0.522 376 F N -0.394 119.544 119.950 -0.020 0.000 2.432 376 F HA 0.749 5.276 4.527 0.000 0.000 0.329 376 F C 0.827 176.612 175.800 -0.024 0.000 1.076 376 F CA -0.801 57.175 58.000 -0.041 0.000 1.018 376 F CB 1.797 40.755 39.000 -0.071 0.000 1.201 376 F HN 0.208 nan 8.300 nan 0.000 0.489 377 c N 4.682 123.364 118.600 0.137 0.000 2.626 377 c HA 0.625 5.195 4.570 0.000 0.000 0.310 377 c C -2.600 171.547 174.090 0.094 0.000 1.191 377 c CA -2.334 54.049 56.329 0.090 0.000 1.517 377 c CB 1.671 44.212 42.510 0.052 0.000 2.102 377 c HN 0.546 nan 8.230 nan 0.000 0.479 378 P HA 0.077 nan 4.420 nan 0.000 0.271 378 P C 0.710 178.071 177.300 0.100 0.000 1.216 378 P CA 0.231 63.371 63.100 0.067 0.000 0.771 378 P CB 0.567 32.297 31.700 0.050 0.000 0.864 379 M N 1.629 121.285 119.600 0.094 0.000 2.435 379 M HA -0.116 4.364 4.480 0.000 0.000 0.262 379 M C 1.051 177.458 176.300 0.179 0.000 1.065 379 M CA 1.457 56.846 55.300 0.149 0.000 1.076 379 M CB -1.171 31.500 32.600 0.119 0.000 1.403 379 M HN 0.400 nan 8.290 nan 0.000 0.454 380 D N 0.397 120.867 120.400 0.117 0.000 2.075 380 D HA -0.151 4.489 4.640 0.000 0.000 0.196 380 D C 1.886 178.249 176.300 0.105 0.000 0.985 380 D CA 1.081 55.137 54.000 0.093 0.000 0.834 380 D CB -0.178 40.657 40.800 0.060 0.000 0.987 380 D HN 0.293 nan 8.370 nan 0.000 0.452 381 K N 0.569 121.032 120.400 0.105 0.000 2.044 381 K HA -0.167 4.153 4.320 0.000 0.000 0.210 381 K C 2.204 178.883 176.600 0.131 0.000 1.049 381 K CA 0.561 56.905 56.287 0.095 0.000 0.927 381 K CB -0.791 31.760 32.500 0.085 0.000 0.713 381 K HN 0.176 nan 8.250 nan 0.000 0.443 382 F N 3.200 123.166 119.950 0.027 0.000 2.095 382 F HA -0.235 4.292 4.527 0.000 0.000 0.298 382 F C 1.701 177.524 175.800 0.038 0.000 1.104 382 F CA 1.733 59.755 58.000 0.037 0.000 1.232 382 F CB -0.290 38.753 39.000 0.072 0.000 0.987 382 F HN 0.024 nan 8.300 nan 0.000 0.475 383 D N -0.081 120.398 120.400 0.132 0.000 2.126 383 D HA -0.204 4.436 4.640 0.000 0.000 0.190 383 D C 2.522 178.770 176.300 -0.086 0.000 1.001 383 D CA 1.885 55.885 54.000 0.000 0.000 0.841 383 D CB -0.770 40.075 40.800 0.075 0.000 0.949 383 D HN 0.271 nan 8.370 nan 0.000 0.446 384 S N -0.396 115.282 115.700 -0.035 0.000 2.383 384 S HA -0.117 4.353 4.470 0.000 0.000 0.229 384 S C 2.252 176.801 174.600 -0.084 0.000 1.030 384 S CA 0.615 58.788 58.200 -0.044 0.000 1.002 384 S CB -0.139 63.053 63.200 -0.012 0.000 0.829 384 S HN 0.094 nan 8.310 nan 0.000 0.467 385 V N 1.608 121.445 119.914 -0.128 0.000 2.233 385 V HA -0.185 3.935 4.120 0.000 0.000 0.247 385 V C 2.196 178.178 176.094 -0.187 0.000 1.050 385 V CA 1.693 63.901 62.300 -0.154 0.000 1.010 385 V CB -0.776 30.931 31.823 -0.194 0.000 0.637 385 V HN 0.340 nan 8.190 nan 0.000 0.444 386 L N 0.373 121.405 121.223 -0.317 0.000 2.046 386 L HA -0.144 4.196 4.340 0.000 0.000 0.208 386 L C 2.232 179.016 176.870 -0.142 0.000 1.077 386 L CA 1.805 56.493 54.840 -0.254 0.000 0.747 386 L CB -0.931 40.907 42.059 -0.369 0.000 0.896 386 L HN 0.323 nan 8.230 nan 0.000 0.432 387 N N -0.873 117.752 118.700 -0.125 0.000 2.381 387 N HA -0.169 4.571 4.740 0.000 0.000 0.182 387 N C 1.822 177.299 175.510 -0.055 0.000 1.025 387 N CA 0.670 53.675 53.050 -0.075 0.000 0.888 387 N CB 0.014 38.467 38.487 -0.058 0.000 0.965 387 N HN 0.330 nan 8.380 nan 0.000 0.438 388 E N 0.247 120.412 120.200 -0.058 0.000 2.140 388 E HA 0.220 4.571 4.350 0.000 0.000 0.191 388 E C 1.741 178.324 176.600 -0.029 0.000 0.973 388 E CA 0.651 57.029 56.400 -0.037 0.000 0.829 388 E CB -0.170 29.509 29.700 -0.034 0.000 0.781 388 E HN 0.227 nan 8.360 nan 0.000 0.466 389 A N 0.201 122.997 122.820 -0.040 0.000 1.902 389 A HA -0.132 4.188 4.320 0.000 0.000 0.217 389 A C 2.335 179.913 177.584 -0.010 0.000 1.181 389 A CA 1.638 53.663 52.037 -0.019 0.000 0.623 389 A CB -0.705 18.280 19.000 -0.025 0.000 0.818 389 A HN 0.189 nan 8.150 nan 0.000 0.443 390 V N 0.292 120.192 119.914 -0.024 0.000 2.626 390 V HA -0.146 3.974 4.120 0.000 0.000 0.252 390 V C 1.366 177.453 176.094 -0.011 0.000 1.067 390 V CA 1.333 63.623 62.300 -0.018 0.000 1.081 390 V CB -0.805 31.000 31.823 -0.030 0.000 0.686 390 V HN 0.457 nan 8.190 nan 0.000 0.468 391 K N 0.000 120.393 120.400 -0.012 0.000 2.780 391 K HA 0.000 4.320 4.320 0.000 0.000 0.191 391 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 391 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 391 K HN 0.000 nan 8.250 nan 0.000 0.543