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 2q0d_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSX XXXXXHVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.306 177.300 0.010 0.000 1.155 3 P CA 0.000 63.106 63.100 0.010 0.000 0.800 3 P CB 0.000 31.704 31.700 0.006 0.000 0.726 4 S N 0.571 116.276 115.700 0.007 0.000 2.593 4 S HA 0.336 4.807 4.470 0.002 0.000 0.269 4 S C -1.591 173.013 174.600 0.007 0.000 1.334 4 S CA -0.569 57.635 58.200 0.008 0.000 1.015 4 S CB 0.564 63.767 63.200 0.005 0.000 0.912 4 S HN 0.221 nan 8.310 nan 0.000 0.541 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 1.614 178.916 177.300 0.003 0.000 1.154 5 P CA 2.199 65.306 63.100 0.012 0.000 0.865 5 P CB -0.278 31.434 31.700 0.021 0.000 0.789 6 A N -0.897 121.924 122.820 0.001 0.000 1.877 6 A HA -0.167 4.154 4.320 0.002 0.000 0.216 6 A C 2.413 179.991 177.584 -0.010 0.000 1.186 6 A CA 1.820 53.854 52.037 -0.005 0.000 0.620 6 A CB -1.669 17.328 19.000 -0.004 0.000 0.822 6 A HN 0.036 nan 8.150 nan 0.000 0.443 7 V N -0.181 119.729 119.914 -0.007 0.000 2.255 7 V HA -0.266 3.855 4.120 0.002 0.000 0.247 7 V C 2.641 178.726 176.094 -0.014 0.000 1.051 7 V CA 2.209 64.503 62.300 -0.010 0.000 1.018 7 V CB -0.687 31.133 31.823 -0.005 0.000 0.641 7 V HN 0.400 nan 8.190 nan 0.000 0.445 8 V N 0.658 120.564 119.914 -0.012 0.000 2.287 8 V HA -0.216 3.905 4.120 0.002 0.000 0.248 8 V C 2.618 178.698 176.094 -0.023 0.000 1.053 8 V CA 2.258 64.547 62.300 -0.018 0.000 1.027 8 V CB -1.556 30.258 31.823 -0.015 0.000 0.646 8 V HN 0.619 nan 8.190 nan 0.000 0.447 9 G N -0.375 108.413 108.800 -0.021 0.000 2.418 9 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 9 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 9 G C 1.748 176.621 174.900 -0.044 0.000 1.158 9 G CA 0.652 45.733 45.100 -0.032 0.000 0.771 9 G HN 0.421 nan 8.290 nan 0.000 0.545 10 R N 0.633 121.111 120.500 -0.036 0.000 2.080 10 R HA -0.081 4.260 4.340 0.002 0.000 0.236 10 R C 3.050 179.327 176.300 -0.038 0.000 1.137 10 R CA 1.669 57.747 56.100 -0.038 0.000 0.943 10 R CB -0.556 29.727 30.300 -0.028 0.000 0.846 10 R HN 0.404 nan 8.270 nan 0.000 0.431 11 S N 1.582 117.261 115.700 -0.034 0.000 2.370 11 S HA -0.143 4.328 4.470 0.002 0.000 0.226 11 S C 2.113 176.683 174.600 -0.050 0.000 1.033 11 S CA 1.199 59.375 58.200 -0.040 0.000 1.011 11 S CB -0.381 62.797 63.200 -0.037 0.000 0.852 11 S HN 0.198 nan 8.310 nan 0.000 0.457 12 L N 1.091 122.293 121.223 -0.036 0.000 2.027 12 L HA -0.057 4.284 4.340 0.002 0.000 0.206 12 L C 2.500 179.397 176.870 0.046 0.000 1.074 12 L CA 0.841 55.680 54.840 -0.003 0.000 0.745 12 L CB -0.751 41.339 42.059 0.051 0.000 0.898 12 L HN 0.189 nan 8.230 nan 0.000 0.433 13 V N 0.630 120.529 119.914 -0.026 0.000 2.332 13 V HA -0.307 3.814 4.120 0.002 0.000 0.248 13 V C 2.242 178.324 176.094 -0.020 0.000 1.055 13 V CA 2.192 64.445 62.300 -0.078 0.000 1.038 13 V CB -0.982 30.750 31.823 -0.151 0.000 0.651 13 V HN 0.629 nan 8.190 nan 0.000 0.450 14 N N 1.187 119.869 118.700 -0.031 0.000 2.205 14 N HA -0.201 4.540 4.740 0.002 0.000 0.186 14 N C 1.758 177.244 175.510 -0.041 0.000 1.015 14 N CA 1.822 54.854 53.050 -0.029 0.000 0.862 14 N CB -0.257 38.209 38.487 -0.035 0.000 0.986 14 N HN 0.558 nan 8.380 nan 0.000 0.429 15 S N -1.710 113.933 115.700 -0.094 0.000 2.470 15 S HA 0.044 4.515 4.470 0.002 0.000 0.225 15 S C 1.279 175.735 174.600 -0.240 0.000 1.006 15 S CA 0.138 58.212 58.200 -0.209 0.000 0.934 15 S CB -0.582 62.409 63.200 -0.348 0.000 0.778 15 S HN 0.346 nan 8.310 nan 0.000 0.517 16 F N 2.430 122.402 119.950 0.036 0.000 2.727 16 F HA 0.337 4.866 4.527 0.002 0.000 0.302 16 F C 2.063 177.968 175.800 0.174 0.000 1.097 16 F CA -0.220 57.875 58.000 0.159 0.000 1.330 16 F CB 0.132 39.267 39.000 0.226 0.000 1.084 16 F HN 0.244 nan 8.300 nan 0.000 0.578 17 K N 0.638 121.158 120.400 0.200 0.000 2.097 17 K HA -0.247 4.074 4.320 0.002 0.000 0.206 17 K C 1.877 178.553 176.600 0.128 0.000 1.049 17 K CA 1.662 58.026 56.287 0.129 0.000 0.933 17 K CB -0.444 32.089 32.500 0.054 0.000 0.717 17 K HN 0.302 nan 8.250 nan 0.000 0.442 18 Q N -0.130 119.747 119.800 0.129 0.000 2.124 18 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 18 Q C 1.895 177.998 176.000 0.172 0.000 0.977 18 Q CA 1.527 57.398 55.803 0.113 0.000 0.850 18 Q CB -0.147 28.642 28.738 0.086 0.000 0.901 18 Q HN 0.538 nan 8.270 nan 0.000 0.429 19 F N 0.451 120.484 119.950 0.139 0.000 2.113 19 F HA -0.212 4.316 4.527 0.002 0.000 0.297 19 F C 2.038 177.924 175.800 0.144 0.000 1.103 19 F CA 1.499 59.601 58.000 0.171 0.000 1.248 19 F CB -0.200 39.002 39.000 0.337 0.000 0.999 19 F HN 0.042 nan 8.300 nan 0.000 0.475 20 V N -1.401 118.498 119.914 -0.025 0.000 2.594 20 V HA -0.107 4.014 4.120 0.002 0.000 0.253 20 V C 1.393 177.415 176.094 -0.120 0.000 1.069 20 V CA 1.083 63.306 62.300 -0.129 0.000 1.082 20 V CB -1.435 30.433 31.823 0.075 0.000 0.680 20 V HN 0.265 nan 8.190 nan 0.000 0.469 29 V N 1.721 121.459 119.914 -0.293 0.000 2.970 29 V HA -0.090 4.031 4.120 0.002 0.000 0.260 29 V C 1.461 177.466 176.094 -0.148 0.000 1.100 29 V CA 2.014 64.114 62.300 -0.334 0.000 1.122 29 V CB -0.433 31.275 31.823 -0.192 0.000 0.721 29 V HN 0.430 nan 8.190 nan 0.000 0.483 30 D N 1.364 121.701 120.400 -0.106 0.000 2.133 30 D HA -0.216 4.425 4.640 0.002 0.000 0.192 30 D C 2.200 178.508 176.300 0.013 0.000 1.001 30 D CA 1.926 55.900 54.000 -0.042 0.000 0.844 30 D CB -0.241 40.530 40.800 -0.049 0.000 0.944 30 D HN 0.479 nan 8.370 nan 0.000 0.447 31 A N -0.304 122.494 122.820 -0.037 0.000 1.930 31 A HA -0.078 4.243 4.320 0.002 0.000 0.215 31 A C 2.284 179.867 177.584 -0.001 0.000 1.176 31 A CA 1.698 53.733 52.037 -0.004 0.000 0.632 31 A CB -0.716 18.283 19.000 -0.002 0.000 0.819 31 A HN 0.216 nan 8.150 nan 0.000 0.445 32 T N -1.288 113.239 114.554 -0.045 0.000 2.708 32 T HA -0.188 4.163 4.350 0.002 0.000 0.266 32 T C 1.772 176.408 174.700 -0.107 0.000 1.037 32 T CA 1.606 63.681 62.100 -0.042 0.000 1.146 32 T CB -0.525 68.323 68.868 -0.033 0.000 0.865 32 T HN 0.545 nan 8.240 nan 0.000 0.435 33 Y N 2.124 122.355 120.300 -0.114 0.000 2.114 33 Y HA -0.252 4.300 4.550 0.002 0.000 0.282 33 Y C 2.631 178.396 175.900 -0.225 0.000 1.165 33 Y CA 1.537 59.534 58.100 -0.170 0.000 1.148 33 Y CB -0.108 38.333 38.460 -0.031 0.000 0.972 33 Y HN 0.006 nan 8.280 nan 0.000 0.504 34 R N -0.202 120.334 120.500 0.060 0.000 2.075 34 R HA -0.132 4.209 4.340 0.002 0.000 0.232 34 R C 2.333 178.584 176.300 -0.083 0.000 1.126 34 R CA 1.611 57.717 56.100 0.009 0.000 0.963 34 R CB -0.499 29.840 30.300 0.065 0.000 0.858 34 R HN 0.399 nan 8.270 nan 0.000 0.435 35 L N 0.324 121.512 121.223 -0.058 0.000 2.079 35 L HA -0.210 4.131 4.340 0.002 0.000 0.210 35 L C 2.336 179.147 176.870 -0.099 0.000 1.081 35 L CA 1.155 55.987 54.840 -0.014 0.000 0.752 35 L CB -0.424 41.688 42.059 0.087 0.000 0.896 35 L HN 0.069 nan 8.230 nan 0.000 0.433 36 V N -0.594 119.121 119.914 -0.331 0.000 2.379 36 V HA -0.242 3.879 4.120 0.002 0.000 0.245 36 V C 2.274 178.120 176.094 -0.413 0.000 1.044 36 V CA 1.173 63.173 62.300 -0.499 0.000 1.036 36 V CB -0.323 30.798 31.823 -1.170 0.000 0.664 36 V HN 0.290 nan 8.190 nan 0.000 0.453 37 L N 0.457 121.404 121.223 -0.460 0.000 2.131 37 L HA -0.137 4.204 4.340 0.002 0.000 0.210 37 L C 2.063 178.838 176.870 -0.159 0.000 1.092 37 L CA 1.841 56.484 54.840 -0.330 0.000 0.759 37 L CB -1.000 40.864 42.059 -0.325 0.000 0.903 37 L HN 0.306 nan 8.230 nan 0.000 0.435 38 D N -0.865 119.467 120.400 -0.114 0.000 2.116 38 D HA -0.220 4.421 4.640 0.002 0.000 0.193 38 D C 2.290 178.560 176.300 -0.050 0.000 0.998 38 D CA 1.879 55.845 54.000 -0.057 0.000 0.836 38 D CB -0.451 40.335 40.800 -0.023 0.000 0.951 38 D HN 0.438 nan 8.370 nan 0.000 0.449 39 C N 0.225 119.496 119.300 -0.049 0.000 2.453 39 C HA -0.051 4.410 4.460 0.002 0.000 0.277 39 C C 2.981 177.946 174.990 -0.041 0.000 1.262 39 C CA -0.004 58.998 59.018 -0.026 0.000 1.718 39 C CB -0.880 26.872 27.740 0.021 0.000 2.031 39 C HN 0.164 nan 8.230 nan 0.000 0.480 40 V N 1.913 121.780 119.914 -0.079 0.000 2.255 40 V HA -0.269 3.852 4.120 0.002 0.000 0.247 40 V C 2.806 178.879 176.094 -0.035 0.000 1.051 40 V CA 2.409 64.670 62.300 -0.064 0.000 1.018 40 V CB -1.466 30.294 31.823 -0.106 0.000 0.641 40 V HN 0.601 nan 8.190 nan 0.000 0.445 41 A N 0.111 122.906 122.820 -0.042 0.000 1.917 41 A HA -0.199 4.122 4.320 0.002 0.000 0.219 41 A C 2.428 180.003 177.584 -0.015 0.000 1.182 41 A CA 2.363 54.387 52.037 -0.022 0.000 0.633 41 A CB -0.926 18.059 19.000 -0.025 0.000 0.819 41 A HN 0.650 nan 8.150 nan 0.000 0.448 42 A N -0.895 121.912 122.820 -0.020 0.000 2.024 42 A HA 0.013 4.334 4.320 0.002 0.000 0.220 42 A C 2.175 179.754 177.584 -0.008 0.000 1.164 42 A CA 1.896 53.923 52.037 -0.017 0.000 0.643 42 A CB -0.643 18.343 19.000 -0.024 0.000 0.806 42 A HN 0.412 nan 8.150 nan 0.000 0.451 43 V N -0.683 119.228 119.914 -0.004 0.000 2.446 43 V HA 0.045 4.166 4.120 0.002 0.000 0.244 43 V C 0.401 176.504 176.094 0.015 0.000 1.039 43 V CA 1.571 63.875 62.300 0.007 0.000 1.045 43 V CB -0.163 31.665 31.823 0.009 0.000 0.681 43 V HN 0.618 nan 8.190 nan 0.000 0.459 44 D N -1.289 119.120 120.400 0.015 0.000 2.548 44 D HA 0.181 4.822 4.640 0.002 0.000 0.214 44 D C -2.359 173.952 176.300 0.019 0.000 1.345 44 D CA -1.079 52.935 54.000 0.024 0.000 0.945 44 D CB 2.117 42.944 40.800 0.045 0.000 1.499 44 D HN 0.021 nan 8.370 nan 0.000 0.579 45 P HA -0.025 nan 4.420 nan 0.000 0.230 45 P C 1.251 178.564 177.300 0.021 0.000 1.158 45 P CA 0.092 63.200 63.100 0.012 0.000 0.769 45 P CB 0.709 32.414 31.700 0.008 0.000 0.807 46 L N -1.721 119.519 121.223 0.027 0.000 2.558 46 L HA 0.249 4.590 4.340 0.002 0.000 0.225 46 L C 1.503 178.404 176.870 0.052 0.000 1.128 46 L CA 0.150 55.011 54.840 0.035 0.000 0.868 46 L CB -1.206 40.870 42.059 0.028 0.000 1.006 46 L HN 0.043 nan 8.230 nan 0.000 0.454 47 M N 0.583 120.217 119.600 0.058 0.000 2.217 47 M HA 0.188 4.669 4.480 0.002 0.000 0.354 47 M C 0.007 176.359 176.300 0.088 0.000 1.225 47 M CA -0.008 55.341 55.300 0.083 0.000 1.137 47 M CB 0.389 33.040 32.600 0.085 0.000 1.576 47 M HN -0.018 nan 8.290 nan 0.000 0.461 48 R N 3.306 123.890 120.500 0.139 0.000 2.532 48 R HA 0.559 4.900 4.340 0.002 0.000 0.272 48 R C -1.204 175.221 176.300 0.209 0.000 1.032 48 R CA -0.888 55.332 56.100 0.199 0.000 1.089 48 R CB 0.475 30.987 30.300 0.354 0.000 1.098 48 R HN 0.584 nan 8.270 nan 0.000 0.526 49 L N 1.963 123.290 121.223 0.173 0.000 2.325 49 L HA 0.405 4.746 4.340 0.002 0.000 0.281 49 L C -1.478 175.583 176.870 0.318 0.000 1.004 49 L CA -0.570 54.342 54.840 0.119 0.000 0.823 49 L CB 0.804 42.650 42.059 -0.355 0.000 1.236 49 L HN 0.374 nan 8.230 nan 0.000 0.415 50 Y N 2.249 122.709 120.300 0.266 0.000 2.446 50 Y HA 0.652 5.203 4.550 0.002 0.000 0.338 50 Y C 0.479 176.639 175.900 0.433 0.000 1.055 50 Y CA -0.653 57.641 58.100 0.323 0.000 1.101 50 Y CB 2.209 40.789 38.460 0.200 0.000 1.221 50 Y HN 0.550 nan 8.280 nan 0.000 0.460 51 T N 4.495 119.318 114.554 0.449 0.000 2.929 51 T HA 0.670 5.021 4.350 0.002 0.000 0.284 51 T C -0.827 174.070 174.700 0.329 0.000 1.014 51 T CA -0.433 61.826 62.100 0.265 0.000 1.051 51 T CB 0.813 69.754 68.868 0.122 0.000 1.028 51 T HN 0.510 nan 8.240 nan 0.000 0.485 52 F N -1.576 118.347 119.950 -0.046 0.000 3.360 52 F HA 0.787 5.315 4.527 0.002 0.000 0.327 52 F C 0.482 176.237 175.800 -0.075 0.000 1.186 52 F CA -0.425 57.557 58.000 -0.029 0.000 0.903 52 F CB 0.278 39.277 39.000 -0.001 0.000 1.533 52 F HN 1.024 nan 8.300 nan 0.000 0.515 53 G N 0.858 109.654 108.800 -0.005 0.000 2.645 53 G HA2 -0.133 3.828 3.960 0.002 0.000 0.246 53 G HA3 -0.133 3.828 3.960 0.002 0.000 0.246 53 G C 0.776 175.611 174.900 -0.109 0.000 1.322 53 G CA 1.282 46.313 45.100 -0.115 0.000 0.898 53 G HN 2.048 nan 8.290 nan 0.000 0.573 54 S N -1.634 113.970 115.700 -0.160 0.000 2.387 54 S HA -0.174 4.297 4.470 0.002 0.000 0.230 54 S C 2.245 176.747 174.600 -0.163 0.000 1.035 54 S CA 2.799 60.827 58.200 -0.288 0.000 1.014 54 S CB -0.930 62.133 63.200 -0.228 0.000 0.836 54 S HN 1.283 nan 8.310 nan 0.000 0.466 55 T N 2.153 116.690 114.554 -0.028 0.000 2.665 55 T HA -0.072 4.279 4.350 0.002 0.000 0.268 55 T C 1.882 176.601 174.700 0.032 0.000 1.035 55 T CA 1.687 63.820 62.100 0.055 0.000 1.151 55 T CB -0.617 68.242 68.868 -0.015 0.000 0.862 55 T HN 0.324 nan 8.240 nan 0.000 0.438 56 V N 0.895 120.811 119.914 0.002 0.000 2.323 56 V HA -0.109 4.012 4.120 0.002 0.000 0.244 56 V C 2.663 178.795 176.094 0.063 0.000 1.041 56 V CA 1.141 63.469 62.300 0.046 0.000 1.025 56 V CB -0.630 31.244 31.823 0.085 0.000 0.656 56 V HN 0.299 nan 8.190 nan 0.000 0.451 57 V N -0.743 119.183 119.914 0.020 0.000 2.282 57 V HA -0.290 3.831 4.120 0.002 0.000 0.249 57 V C 2.242 178.397 176.094 0.101 0.000 1.057 57 V CA 2.224 64.558 62.300 0.057 0.000 1.032 57 V CB -0.768 31.004 31.823 -0.086 0.000 0.645 57 V HN 0.549 nan 8.190 nan 0.000 0.447 58 Y N 0.199 120.482 120.300 -0.028 0.000 2.490 58 Y HA 0.366 4.918 4.550 0.002 0.000 0.285 58 Y C 2.185 178.015 175.900 -0.116 0.000 1.117 58 Y CA 0.075 58.081 58.100 -0.157 0.000 1.262 58 Y CB -0.757 37.571 38.460 -0.220 0.000 1.043 58 Y HN 0.356 nan 8.280 nan 0.000 0.553 59 G N 0.527 109.380 108.800 0.089 0.000 2.155 59 G HA2 -0.222 3.739 3.960 0.002 0.000 0.257 59 G HA3 -0.222 3.739 3.960 0.002 0.000 0.257 59 G C 0.035 174.929 174.900 -0.009 0.000 0.983 59 G CA 0.520 45.627 45.100 0.012 0.000 0.676 59 G HN 0.609 nan 8.290 nan 0.000 0.528 60 V N -3.014 116.958 119.914 0.097 0.000 2.841 60 V HA 0.825 4.946 4.120 0.002 0.000 0.310 60 V C -0.392 175.861 176.094 0.265 0.000 1.090 60 V CA -1.221 61.185 62.300 0.178 0.000 0.930 60 V CB 2.036 33.917 31.823 0.096 0.000 1.014 60 V HN 0.656 nan 8.190 nan 0.000 0.425 61 H N 2.460 121.646 119.070 0.193 0.000 2.594 61 H HA 0.579 5.136 4.556 0.002 0.000 0.304 61 H C -0.059 175.393 175.328 0.207 0.000 1.068 61 H CA -0.007 56.146 56.048 0.175 0.000 1.308 61 H CB 1.028 30.910 29.762 0.200 0.000 1.409 61 H HN 0.882 nan 8.280 nan 0.000 0.460 62 E N 3.560 123.645 120.200 -0.192 0.000 2.331 62 E HA 0.102 4.453 4.350 0.002 0.000 0.272 62 E C -0.136 176.280 176.600 -0.307 0.000 1.036 62 E CA -0.876 55.474 56.400 -0.084 0.000 0.864 62 E CB 0.945 30.585 29.700 -0.099 0.000 1.035 62 E HN 0.403 nan 8.360 nan 0.000 0.408 63 K N 1.414 121.774 120.400 -0.066 0.000 2.451 63 K HA -0.003 4.318 4.320 0.002 0.000 0.280 63 K C 0.637 177.194 176.600 -0.072 0.000 1.020 63 K CA 1.108 57.351 56.287 -0.074 0.000 1.008 63 K CB 0.420 32.933 32.500 0.021 0.000 0.917 63 K HN 0.794 nan 8.250 nan 0.000 0.478 64 G N 2.370 111.130 108.800 -0.068 0.000 2.176 64 G HA2 -0.216 3.745 3.960 0.002 0.000 0.253 64 G HA3 -0.216 3.745 3.960 0.002 0.000 0.253 64 G C -0.249 174.620 174.900 -0.051 0.000 0.979 64 G CA 0.332 45.403 45.100 -0.048 0.000 0.641 64 G HN 0.591 nan 8.290 nan 0.000 0.530 65 S N 1.373 117.025 115.700 -0.080 0.000 2.509 65 S HA 0.551 5.022 4.470 0.002 0.000 0.297 65 S C 0.212 174.865 174.600 0.088 0.000 1.118 65 S CA -0.187 57.997 58.200 -0.026 0.000 1.074 65 S CB 1.842 65.015 63.200 -0.044 0.000 1.038 65 S HN 0.600 nan 8.310 nan 0.000 0.498 66 D N 1.117 121.560 120.400 0.072 0.000 2.346 66 D HA 0.193 4.834 4.640 0.002 0.000 0.249 66 D C -0.220 176.134 176.300 0.089 0.000 1.308 66 D CA -0.325 53.728 54.000 0.088 0.000 0.987 66 D CB 0.156 40.960 40.800 0.007 0.000 1.114 66 D HN 0.185 nan 8.370 nan 0.000 0.529 67 V N -0.108 119.773 119.914 -0.055 0.000 2.513 67 V HA 0.265 4.386 4.120 0.002 0.000 0.299 67 V C -0.201 175.575 176.094 -0.529 0.000 1.035 67 V CA -0.914 61.156 62.300 -0.384 0.000 0.889 67 V CB 1.613 33.044 31.823 -0.653 0.000 0.988 67 V HN 0.472 nan 8.190 nan 0.000 0.440 68 D N 3.825 123.775 120.400 -0.751 0.000 2.274 68 D HA 0.506 5.147 4.640 0.002 0.000 0.239 68 D C -0.923 174.766 176.300 -1.017 0.000 1.104 68 D CA 0.196 53.626 54.000 -0.950 0.000 0.840 68 D CB 1.702 41.592 40.800 -1.517 0.000 1.100 68 D HN 0.303 nan 8.370 nan 0.000 0.477 69 F N 0.744 120.574 119.950 -0.200 0.000 2.561 69 F HA 0.489 5.017 4.527 0.002 0.000 0.321 69 F C 0.159 176.162 175.800 0.338 0.000 1.065 69 F CA -1.126 56.911 58.000 0.062 0.000 0.934 69 F CB 2.201 41.159 39.000 -0.070 0.000 1.215 69 F HN -0.020 nan 8.300 nan 0.000 0.471 70 V N 2.783 123.039 119.914 0.570 0.000 2.841 70 V HA 0.628 4.749 4.120 0.002 0.000 0.310 70 V C -1.514 174.724 176.094 0.242 0.000 1.090 70 V CA -0.696 61.814 62.300 0.351 0.000 0.930 70 V CB 2.279 34.229 31.823 0.212 0.000 1.014 70 V HN 0.507 nan 8.190 nan 0.000 0.425 71 V N 7.556 127.546 119.914 0.128 0.000 2.432 71 V HA 0.524 4.645 4.120 0.002 0.000 0.275 71 V C -0.104 176.079 176.094 0.149 0.000 1.043 71 V CA -0.239 62.124 62.300 0.105 0.000 0.925 71 V CB 1.286 33.120 31.823 0.017 0.000 0.985 71 V HN 0.705 nan 8.190 nan 0.000 0.466 72 L N 4.574 125.904 121.223 0.178 0.000 2.381 72 L HA 0.587 4.928 4.340 0.002 0.000 0.268 72 L C -0.146 176.809 176.870 0.143 0.000 0.997 72 L CA -0.769 54.160 54.840 0.148 0.000 0.818 72 L CB 2.211 44.248 42.059 -0.036 0.000 1.310 72 L HN 0.495 nan 8.230 nan 0.000 0.416 73 N N 1.385 120.142 118.700 0.095 0.000 2.483 73 N HA 0.092 4.833 4.740 0.002 0.000 0.269 73 N C 0.718 176.233 175.510 0.009 0.000 1.209 73 N CA -0.248 52.822 53.050 0.034 0.000 0.969 73 N CB 1.695 40.149 38.487 -0.055 0.000 1.173 73 N HN 0.576 nan 8.380 nan 0.000 0.475 74 K N 0.370 120.781 120.400 0.018 0.000 2.107 74 K HA -0.231 4.090 4.320 0.002 0.000 0.211 74 K C 1.413 178.003 176.600 -0.017 0.000 1.049 74 K CA 2.208 58.503 56.287 0.013 0.000 0.927 74 K CB -0.237 32.273 32.500 0.018 0.000 0.714 74 K HN 0.738 nan 8.250 nan 0.000 0.452 75 T N -1.385 113.147 114.554 -0.037 0.000 2.995 75 T HA -0.072 4.279 4.350 0.002 0.000 0.269 75 T C 1.258 175.918 174.700 -0.067 0.000 1.091 75 T CA 1.137 63.207 62.100 -0.050 0.000 1.128 75 T CB -0.176 68.658 68.868 -0.057 0.000 0.891 75 T HN 0.210 nan 8.240 nan 0.000 0.492 76 D N 1.431 121.783 120.400 -0.080 0.000 2.117 76 D HA -0.025 4.616 4.640 0.002 0.000 0.198 76 D C 2.326 178.556 176.300 -0.117 0.000 0.982 76 D CA 0.785 54.728 54.000 -0.096 0.000 0.828 76 D CB -0.372 40.377 40.800 -0.085 0.000 0.967 76 D HN 0.331 nan 8.370 nan 0.000 0.464 77 V N 1.523 121.367 119.914 -0.117 0.000 2.358 77 V HA -0.208 3.913 4.120 0.002 0.000 0.246 77 V C 2.254 178.301 176.094 -0.078 0.000 1.047 77 V CA 1.604 63.821 62.300 -0.139 0.000 1.035 77 V CB -0.515 31.256 31.823 -0.086 0.000 0.658 77 V HN 0.179 nan 8.190 nan 0.000 0.452 78 E N -0.139 120.033 120.200 -0.048 0.000 2.204 78 E HA -0.195 4.156 4.350 0.002 0.000 0.194 78 E C 1.023 177.598 176.600 -0.041 0.000 0.989 78 E CA 0.996 57.377 56.400 -0.031 0.000 0.824 78 E CB -0.110 29.577 29.700 -0.022 0.000 0.756 78 E HN 0.465 nan 8.360 nan 0.000 0.477 79 D N 0.272 120.639 120.400 -0.055 0.000 2.994 79 D HA 0.037 4.678 4.640 0.002 0.000 0.240 79 D C 1.136 177.395 176.300 -0.069 0.000 1.195 79 D CA -0.088 53.880 54.000 -0.054 0.000 0.957 79 D CB -0.120 40.647 40.800 -0.055 0.000 1.105 79 D HN 0.112 nan 8.370 nan 0.000 0.477 80 G N 0.863 109.625 108.800 -0.064 0.000 2.498 80 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 80 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 80 G C 1.235 176.080 174.900 -0.091 0.000 1.119 80 G CA 0.407 45.459 45.100 -0.080 0.000 0.766 80 G HN 0.360 nan 8.290 nan 0.000 0.552 81 K N 0.053 120.412 120.400 -0.068 0.000 2.447 81 K HA 0.202 4.523 4.320 0.002 0.000 0.205 81 K C 1.130 177.701 176.600 -0.049 0.000 1.059 81 K CA -0.188 56.062 56.287 -0.061 0.000 1.065 81 K CB 1.323 33.809 32.500 -0.023 0.000 0.885 81 K HN 0.178 nan 8.250 nan 0.000 0.545 82 G N 0.795 109.561 108.800 -0.057 0.000 2.544 82 G HA2 0.315 4.276 3.960 0.002 0.000 0.242 82 G HA3 0.315 4.276 3.960 0.002 0.000 0.242 82 G C 0.264 175.138 174.900 -0.043 0.000 1.247 82 G CA -0.320 44.756 45.100 -0.040 0.000 0.840 82 G HN 0.154 nan 8.290 nan 0.000 0.578 83 G N -0.092 108.701 108.800 -0.011 0.000 2.562 83 G HA2 0.451 4.412 3.960 0.002 0.000 0.275 83 G HA3 0.451 4.412 3.960 0.002 0.000 0.275 83 G C -0.683 174.213 174.900 -0.007 0.000 1.196 83 G CA -0.521 44.582 45.100 0.006 0.000 0.908 83 G HN 0.490 nan 8.290 nan 0.000 0.524 84 D N 0.296 120.699 120.400 0.005 0.000 2.233 84 D HA 0.458 5.099 4.640 0.002 0.000 0.240 84 D C 0.515 176.830 176.300 0.024 0.000 1.074 84 D CA 0.022 54.025 54.000 0.005 0.000 0.838 84 D CB 1.692 42.490 40.800 -0.003 0.000 1.124 84 D HN 0.519 nan 8.370 nan 0.000 0.475 85 A N 1.732 124.566 122.820 0.023 0.000 2.511 85 A HA 0.420 4.741 4.320 0.002 0.000 0.242 85 A C 0.568 178.174 177.584 0.037 0.000 1.069 85 A CA -0.119 51.935 52.037 0.029 0.000 0.763 85 A CB 0.275 19.290 19.000 0.024 0.000 1.001 85 A HN 0.573 nan 8.150 nan 0.000 0.498 86 A N 3.130 125.974 122.820 0.040 0.000 3.257 86 A HA 0.545 4.866 4.320 0.002 0.000 0.308 86 A C 0.630 178.238 177.584 0.040 0.000 1.175 86 A CA 0.281 52.344 52.037 0.044 0.000 1.018 86 A CB -0.722 18.309 19.000 0.051 0.000 1.088 86 A HN 1.283 nan 8.150 nan 0.000 0.567 87 T N -3.613 110.964 114.554 0.037 0.000 2.942 87 T HA 0.427 4.778 4.350 0.002 0.000 0.289 87 T C 0.744 175.465 174.700 0.035 0.000 1.044 87 T CA -0.442 61.678 62.100 0.034 0.000 1.023 87 T CB 1.566 70.452 68.868 0.030 0.000 1.123 87 T HN 0.091 nan 8.240 nan 0.000 0.512 88 Q N 0.675 120.494 119.800 0.031 0.000 2.167 88 Q HA -0.037 4.304 4.340 0.002 0.000 0.202 88 Q C 2.032 178.052 176.000 0.033 0.000 0.970 88 Q CA 2.006 57.827 55.803 0.030 0.000 0.855 88 Q CB -0.873 27.880 28.738 0.026 0.000 0.911 88 Q HN 0.709 nan 8.270 nan 0.000 0.438 89 V N -0.785 119.148 119.914 0.032 0.000 2.453 89 V HA -0.028 4.093 4.120 0.002 0.000 0.247 89 V C 1.966 178.089 176.094 0.049 0.000 1.048 89 V CA 1.785 64.106 62.300 0.036 0.000 1.049 89 V CB -0.967 30.872 31.823 0.028 0.000 0.672 89 V HN 0.330 nan 8.190 nan 0.000 0.457 90 A N 0.839 123.689 122.820 0.050 0.000 1.883 90 A HA -0.287 4.034 4.320 0.002 0.000 0.217 90 A C 2.389 180.023 177.584 0.083 0.000 1.186 90 A CA 2.573 54.652 52.037 0.070 0.000 0.624 90 A CB -0.812 18.223 19.000 0.059 0.000 0.822 90 A HN 0.726 nan 8.150 nan 0.000 0.444 91 K N -0.625 119.810 120.400 0.059 0.000 2.057 91 K HA -0.078 4.243 4.320 0.002 0.000 0.207 91 K C 2.009 178.638 176.600 0.048 0.000 1.049 91 K CA 1.542 57.859 56.287 0.049 0.000 0.931 91 K CB -0.630 31.893 32.500 0.039 0.000 0.714 91 K HN 0.344 nan 8.250 nan 0.000 0.440 92 G N 1.572 110.401 108.800 0.049 0.000 2.446 92 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 92 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 92 G C 1.369 176.308 174.900 0.064 0.000 1.168 92 G CA 0.615 45.743 45.100 0.047 0.000 0.771 92 G HN 0.175 nan 8.290 nan 0.000 0.551 93 L N 0.693 121.974 121.223 0.096 0.000 2.042 93 L HA -0.111 4.230 4.340 0.002 0.000 0.210 93 L C 3.001 179.968 176.870 0.162 0.000 1.076 93 L CA 1.613 56.552 54.840 0.165 0.000 0.749 93 L CB -1.361 40.827 42.059 0.216 0.000 0.893 93 L HN 0.408 nan 8.230 nan 0.000 0.432 94 Q N -1.197 118.658 119.800 0.091 0.000 2.046 94 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 94 Q C 2.329 178.286 176.000 -0.070 0.000 0.975 94 Q CA 1.530 57.291 55.803 -0.070 0.000 0.836 94 Q CB -0.255 28.465 28.738 -0.030 0.000 0.896 94 Q HN 0.524 nan 8.270 nan 0.000 0.428 95 A N 1.320 124.135 122.820 -0.009 0.000 1.908 95 A HA -0.287 4.034 4.320 0.002 0.000 0.218 95 A C 1.719 179.302 177.584 -0.001 0.000 1.181 95 A CA 2.004 54.040 52.037 -0.002 0.000 0.627 95 A CB -0.707 18.301 19.000 0.014 0.000 0.818 95 A HN 0.425 nan 8.150 nan 0.000 0.445 96 D N -0.727 119.682 120.400 0.015 0.000 2.084 96 D HA -0.142 4.499 4.640 0.002 0.000 0.194 96 D C 1.671 177.979 176.300 0.014 0.000 0.990 96 D CA 1.412 55.428 54.000 0.026 0.000 0.826 96 D CB -0.202 40.629 40.800 0.051 0.000 0.971 96 D HN 0.250 nan 8.370 nan 0.000 0.453 97 I N 0.234 120.801 120.570 -0.005 0.000 2.286 97 I HA -0.150 4.021 4.170 0.002 0.000 0.248 97 I C 2.009 178.093 176.117 -0.055 0.000 1.115 97 I CA 1.115 62.392 61.300 -0.038 0.000 1.392 97 I CB -0.260 37.667 38.000 -0.122 0.000 1.065 97 I HN 0.174 nan 8.210 nan 0.000 0.418 98 L N -0.152 121.028 121.223 -0.071 0.000 2.131 98 L HA -0.165 4.176 4.340 0.002 0.000 0.210 98 L C 2.614 179.484 176.870 -0.000 0.000 1.092 98 L CA 1.147 55.966 54.840 -0.034 0.000 0.759 98 L CB -0.925 41.115 42.059 -0.032 0.000 0.903 98 L HN 0.282 nan 8.230 nan 0.000 0.435 99 A N 0.310 123.131 122.820 0.001 0.000 1.902 99 A HA -0.215 4.106 4.320 0.002 0.000 0.217 99 A C 2.347 179.940 177.584 0.015 0.000 1.181 99 A CA 1.653 53.697 52.037 0.012 0.000 0.623 99 A CB -0.298 18.709 19.000 0.012 0.000 0.818 99 A HN 0.308 nan 8.150 nan 0.000 0.443 100 K N -0.981 119.427 120.400 0.012 0.000 2.025 100 K HA -0.085 4.236 4.320 0.002 0.000 0.207 100 K C 1.938 178.547 176.600 0.016 0.000 1.049 100 K CA 1.320 57.615 56.287 0.014 0.000 0.933 100 K CB -0.362 32.147 32.500 0.015 0.000 0.714 100 K HN 0.370 nan 8.250 nan 0.000 0.438 101 L N 1.271 122.503 121.223 0.016 0.000 2.046 101 L HA -0.117 4.224 4.340 0.002 0.000 0.208 101 L C 2.199 179.098 176.870 0.049 0.000 1.077 101 L CA 1.779 56.635 54.840 0.026 0.000 0.747 101 L CB -0.751 41.319 42.059 0.019 0.000 0.896 101 L HN 0.135 nan 8.230 nan 0.000 0.432 102 A N -0.455 122.395 122.820 0.050 0.000 1.908 102 A HA -0.291 4.030 4.320 0.002 0.000 0.218 102 A C 2.532 180.149 177.584 0.055 0.000 1.181 102 A CA 2.021 54.096 52.037 0.064 0.000 0.627 102 A CB -0.652 18.377 19.000 0.047 0.000 0.818 102 A HN 0.512 nan 8.150 nan 0.000 0.445 103 R N -0.664 119.857 120.500 0.035 0.000 2.075 103 R HA -0.065 4.276 4.340 0.002 0.000 0.232 103 R C 1.940 178.249 176.300 0.015 0.000 1.126 103 R CA 1.611 57.724 56.100 0.022 0.000 0.963 103 R CB -0.376 29.932 30.300 0.014 0.000 0.858 103 R HN 0.304 nan 8.270 nan 0.000 0.435 104 V N 0.957 120.882 119.914 0.017 0.000 2.295 104 V HA -0.250 3.871 4.120 0.002 0.000 0.246 104 V C 2.252 178.355 176.094 0.015 0.000 1.049 104 V CA 1.923 64.226 62.300 0.005 0.000 1.024 104 V CB -0.387 31.438 31.823 0.003 0.000 0.648 104 V HN 0.324 nan 8.190 nan 0.000 0.447 105 I N -0.317 120.296 120.570 0.072 0.000 2.194 105 I HA -0.304 3.867 4.170 0.002 0.000 0.246 105 I C 2.763 178.930 176.117 0.083 0.000 1.093 105 I CA 1.783 63.167 61.300 0.140 0.000 1.355 105 I CB -0.456 37.698 38.000 0.256 0.000 1.046 105 I HN 0.221 nan 8.210 nan 0.000 0.413 106 R N 0.192 120.728 120.500 0.061 0.000 2.081 106 R HA -0.186 4.155 4.340 0.002 0.000 0.235 106 R C 2.350 178.626 176.300 -0.040 0.000 1.131 106 R CA 1.354 57.472 56.100 0.030 0.000 0.960 106 R CB -0.361 29.959 30.300 0.034 0.000 0.856 106 R HN 0.466 nan 8.270 nan 0.000 0.436 107 Q N 0.633 120.402 119.800 -0.053 0.000 2.014 107 Q HA -0.185 4.156 4.340 0.002 0.000 0.207 107 Q C 1.802 177.694 176.000 -0.181 0.000 0.993 107 Q CA 1.729 57.477 55.803 -0.091 0.000 0.850 107 Q CB 0.024 28.718 28.738 -0.073 0.000 0.916 107 Q HN 0.249 nan 8.270 nan 0.000 0.417 108 K N -0.728 119.520 120.400 -0.254 0.000 2.418 108 K HA 0.002 4.323 4.320 0.002 0.000 0.195 108 K C -0.048 175.939 176.600 -1.023 0.000 1.035 108 K CA 0.454 56.426 56.287 -0.525 0.000 1.003 108 K CB 0.416 32.629 32.500 -0.479 0.000 0.793 108 K HN 0.264 nan 8.250 nan 0.000 0.494 109 H N 0.349 119.171 119.070 -0.413 0.000 2.538 109 H HA 0.112 4.669 4.556 0.002 0.000 0.239 109 H C 0.608 175.727 175.328 -0.348 0.000 1.401 109 H CA -0.248 55.417 56.048 -0.638 0.000 1.499 109 H CB 0.452 29.241 29.762 -1.622 0.000 1.624 109 H HN -0.034 nan 8.280 nan 0.000 0.524 110 L N 0.872 122.007 121.223 -0.147 0.000 2.263 110 L HA -0.218 4.123 4.340 0.002 0.000 0.216 110 L C 2.279 179.168 176.870 0.032 0.000 1.111 110 L CA 1.897 56.710 54.840 -0.044 0.000 0.773 110 L CB -0.272 41.760 42.059 -0.046 0.000 0.906 110 L HN 0.386 nan 8.230 nan 0.000 0.439 111 S N -2.974 112.767 115.700 0.068 0.000 2.524 111 S HA -0.003 4.468 4.470 0.002 0.000 0.216 111 S C 0.281 175.082 174.600 0.336 0.000 0.987 111 S CA -0.605 57.701 58.200 0.177 0.000 0.909 111 S CB -0.144 63.171 63.200 0.191 0.000 0.781 111 S HN 0.220 nan 8.310 nan 0.000 0.521 112 W N 3.185 124.512 121.300 0.045 0.000 2.272 112 W HA 0.519 5.180 4.660 0.002 0.000 0.318 112 W C 0.370 176.879 176.519 -0.016 0.000 1.255 112 W CA -2.040 55.307 57.345 0.004 0.000 1.200 112 W CB -0.375 29.086 29.460 0.002 0.000 1.170 112 W HN 0.157 nan 8.180 nan 0.000 0.549 113 N N 1.551 120.330 118.700 0.131 0.000 2.430 113 N HA 0.313 5.054 4.740 0.002 0.000 0.265 113 N C -1.369 174.156 175.510 0.025 0.000 1.100 113 N CA 0.033 53.115 53.050 0.053 0.000 0.961 113 N CB 0.601 39.085 38.487 -0.004 0.000 1.075 113 N HN 0.098 nan 8.380 nan 0.000 0.478 114 V N 3.524 123.467 119.914 0.049 0.000 2.326 114 V HA 0.272 4.393 4.120 0.002 0.000 0.281 114 V C -0.090 176.011 176.094 0.012 0.000 1.015 114 V CA -0.746 61.574 62.300 0.032 0.000 0.823 114 V CB 0.945 32.820 31.823 0.087 0.000 1.009 114 V HN 0.657 nan 8.190 nan 0.000 0.436 115 E N 3.784 123.975 120.200 -0.014 0.000 2.151 115 E HA 0.373 4.724 4.350 0.002 0.000 0.275 115 E C -0.650 175.950 176.600 0.001 0.000 0.936 115 E CA -0.565 55.830 56.400 -0.008 0.000 0.777 115 E CB 1.296 30.984 29.700 -0.020 0.000 1.108 115 E HN 0.698 nan 8.360 nan 0.000 0.401 116 E N 3.136 123.341 120.200 0.009 0.000 2.044 116 E HA 0.181 4.532 4.350 0.002 0.000 0.282 116 E C -0.795 175.811 176.600 0.010 0.000 1.031 116 E CA -0.425 55.983 56.400 0.013 0.000 0.824 116 E CB 1.500 31.209 29.700 0.016 0.000 1.076 116 E HN 0.203 nan 8.360 nan 0.000 0.395 117 V N 4.739 124.660 119.914 0.011 0.000 2.385 117 V HA 0.149 4.270 4.120 0.002 0.000 0.269 117 V C 0.975 177.078 176.094 0.014 0.000 1.043 117 V CA -0.154 62.153 62.300 0.010 0.000 0.906 117 V CB 0.770 32.599 31.823 0.011 0.000 0.995 117 V HN 0.682 nan 8.190 nan 0.000 0.467 118 R N 3.282 123.790 120.500 0.013 0.000 2.437 118 R HA 0.251 4.592 4.340 0.002 0.000 0.257 118 R C 1.584 177.893 176.300 0.014 0.000 0.927 118 R CA -0.497 55.611 56.100 0.014 0.000 1.078 118 R CB 0.339 30.647 30.300 0.013 0.000 1.161 118 R HN 0.451 nan 8.270 nan 0.000 0.529 119 R N 1.097 121.605 120.500 0.013 0.000 2.249 119 R HA -0.050 4.291 4.340 0.002 0.000 0.230 119 R C 1.000 177.310 176.300 0.017 0.000 1.121 119 R CA 1.243 57.351 56.100 0.013 0.000 0.997 119 R CB -0.363 29.944 30.300 0.012 0.000 0.867 119 R HN 0.264 nan 8.270 nan 0.000 0.465 120 T N -3.551 111.016 114.554 0.021 0.000 2.949 120 T HA 0.340 4.691 4.350 0.002 0.000 0.287 120 T C 1.065 175.782 174.700 0.029 0.000 1.034 120 T CA -0.934 61.182 62.100 0.027 0.000 1.018 120 T CB 2.541 71.428 68.868 0.031 0.000 1.135 120 T HN -0.044 nan 8.240 nan 0.000 0.532 121 R N -0.081 120.439 120.500 0.034 0.000 2.091 121 R HA 0.035 4.376 4.340 0.002 0.000 0.238 121 R C 0.016 176.339 176.300 0.038 0.000 1.136 121 R CA 1.059 57.181 56.100 0.037 0.000 0.959 121 R CB -0.289 30.037 30.300 0.044 0.000 0.856 121 R HN 0.567 nan 8.270 nan 0.000 0.437 122 V N 2.629 122.567 119.914 0.041 0.000 2.448 122 V HA 0.318 4.439 4.120 0.002 0.000 0.295 122 V C -2.321 173.796 176.094 0.038 0.000 1.025 122 V CA -2.236 60.089 62.300 0.041 0.000 0.859 122 V CB 1.598 33.449 31.823 0.047 0.000 0.988 122 V HN 0.177 nan 8.190 nan 0.000 0.431 123 P HA 0.162 nan 4.420 nan 0.000 0.264 123 P C -0.786 176.532 177.300 0.030 0.000 1.193 123 P CA 0.435 63.549 63.100 0.023 0.000 0.763 123 P CB 0.811 32.518 31.700 0.011 0.000 0.810 124 V N 4.440 124.375 119.914 0.035 0.000 2.971 124 V HA 0.424 4.545 4.120 0.002 0.000 0.309 124 V C -1.199 174.920 176.094 0.042 0.000 1.130 124 V CA -0.851 61.479 62.300 0.050 0.000 0.964 124 V CB 2.769 34.629 31.823 0.061 0.000 1.029 124 V HN 0.108 nan 8.190 nan 0.000 0.427 125 V N 6.411 126.360 119.914 0.059 0.000 2.357 125 V HA 0.587 4.708 4.120 0.002 0.000 0.284 125 V C -0.001 176.109 176.094 0.027 0.000 1.018 125 V CA -0.570 61.758 62.300 0.047 0.000 0.841 125 V CB 1.578 33.446 31.823 0.075 0.000 0.991 125 V HN 0.866 nan 8.190 nan 0.000 0.437 126 R N 3.996 124.479 120.500 -0.029 0.000 2.295 126 R HA 0.718 5.059 4.340 0.002 0.000 0.324 126 R C -1.558 174.624 176.300 -0.197 0.000 0.968 126 R CA -0.340 55.701 56.100 -0.098 0.000 0.837 126 R CB 1.638 31.898 30.300 -0.066 0.000 1.133 126 R HN 0.522 nan 8.270 nan 0.000 0.450 127 V N 5.546 125.205 119.914 -0.424 0.000 2.407 127 V HA 0.349 4.470 4.120 0.002 0.000 0.291 127 V C -0.609 175.121 176.094 -0.608 0.000 1.018 127 V CA -0.766 61.175 62.300 -0.598 0.000 0.842 127 V CB 1.662 32.821 31.823 -1.106 0.000 0.996 127 V HN 0.737 nan 8.190 nan 0.000 0.426 128 K N 3.369 123.537 120.400 -0.387 0.000 2.394 128 K HA 0.509 4.830 4.320 0.002 0.000 0.260 128 K C 0.910 177.298 176.600 -0.353 0.000 0.967 128 K CA -0.407 55.681 56.287 -0.333 0.000 0.855 128 K CB 2.117 34.507 32.500 -0.183 0.000 1.101 128 K HN 0.790 nan 8.250 nan 0.000 0.433 129 G N 1.004 109.483 108.800 -0.535 0.000 2.796 129 G HA2 0.217 4.178 3.960 0.002 0.000 0.210 129 G HA3 0.217 4.178 3.960 0.002 0.000 0.210 129 G C 0.908 175.716 174.900 -0.154 0.000 1.146 129 G CA 0.560 45.307 45.100 -0.587 0.000 0.779 129 G HN 0.866 nan 8.290 nan 0.000 0.535 130 G N -0.494 108.233 108.800 -0.122 0.000 2.397 130 G HA2 -0.136 3.825 3.960 0.002 0.000 0.211 130 G HA3 -0.136 3.825 3.960 0.002 0.000 0.211 130 G C 1.210 176.102 174.900 -0.013 0.000 1.077 130 G CA 0.174 45.256 45.100 -0.030 0.000 0.649 130 G HN 1.155 nan 8.290 nan 0.000 0.511 131 G N 0.628 109.424 108.800 -0.006 0.000 3.392 131 G HA2 0.543 4.504 3.960 0.002 0.000 0.247 131 G HA3 0.543 4.504 3.960 0.002 0.000 0.247 131 G C 1.315 176.226 174.900 0.018 0.000 1.161 131 G CA 1.626 46.742 45.100 0.027 0.000 1.739 131 G HN 2.104 nan 8.290 nan 0.000 0.619 132 A N -1.287 121.530 122.820 -0.005 0.000 2.750 132 A HA -0.195 4.126 4.320 0.002 0.000 0.298 132 A C 0.858 178.445 177.584 0.004 0.000 1.500 132 A CA 1.004 53.038 52.037 -0.004 0.000 0.891 132 A CB -1.738 17.270 19.000 0.014 0.000 0.972 132 A HN 0.814 nan 8.150 nan 0.000 0.531 133 V N 1.732 121.613 119.914 -0.055 0.000 2.352 133 V HA 0.313 4.434 4.120 0.002 0.000 0.253 133 V C -0.340 175.632 176.094 -0.204 0.000 1.083 133 V CA 0.013 62.258 62.300 -0.091 0.000 0.993 133 V CB 0.548 32.263 31.823 -0.179 0.000 1.111 133 V HN 0.460 nan 8.190 nan 0.000 0.490 134 D N 5.728 126.088 120.400 -0.067 0.000 2.505 134 D HA 0.681 5.322 4.640 0.002 0.000 0.249 134 D C -0.583 175.733 176.300 0.026 0.000 1.082 134 D CA -0.015 53.910 54.000 -0.126 0.000 0.839 134 D CB 2.192 42.951 40.800 -0.068 0.000 1.317 134 D HN 0.379 nan 8.370 nan 0.000 0.497 135 F N -1.257 118.643 119.950 -0.083 0.000 2.665 135 F HA 0.541 5.069 4.527 0.002 0.000 0.308 135 F C -1.430 174.369 175.800 -0.002 0.000 1.112 135 F CA -1.106 56.875 58.000 -0.031 0.000 0.972 135 F CB 1.310 40.390 39.000 0.133 0.000 1.295 135 F HN -0.156 nan 8.300 nan 0.000 0.440 136 D N 3.002 123.543 120.400 0.235 0.000 2.168 136 D HA 0.652 5.293 4.640 0.002 0.000 0.246 136 D C -0.453 176.048 176.300 0.335 0.000 1.050 136 D CA -0.031 54.076 54.000 0.179 0.000 0.857 136 D CB 2.067 42.901 40.800 0.056 0.000 1.169 136 D HN 0.629 nan 8.370 nan 0.000 0.453 137 I N 0.964 121.723 120.570 0.314 0.000 2.498 137 I HA 0.410 4.581 4.170 0.002 0.000 0.290 137 I C 0.358 176.590 176.117 0.192 0.000 1.032 137 I CA -0.785 60.698 61.300 0.306 0.000 1.073 137 I CB 1.986 40.158 38.000 0.286 0.000 1.251 137 I HN 0.253 nan 8.210 nan 0.000 0.426 138 T N 1.726 116.398 114.554 0.197 0.000 2.883 138 T HA 0.922 5.273 4.350 0.002 0.000 0.284 138 T C -0.462 174.253 174.700 0.025 0.000 1.041 138 T CA -0.966 61.200 62.100 0.110 0.000 1.007 138 T CB 2.274 71.230 68.868 0.147 0.000 1.220 138 T HN 0.773 nan 8.240 nan 0.000 0.552 139 A N -0.259 122.513 122.820 -0.080 0.000 2.475 139 A HA 0.673 4.994 4.320 0.002 0.000 0.301 139 A C -0.979 176.542 177.584 -0.105 0.000 1.059 139 A CA -0.901 50.986 52.037 -0.249 0.000 0.710 139 A CB 0.253 18.839 19.000 -0.689 0.000 1.288 139 A HN 1.099 nan 8.150 nan 0.000 0.408 140 Y N -1.196 119.100 120.300 -0.006 0.000 4.272 140 Y HA -0.185 4.366 4.550 0.002 0.000 0.232 140 Y C 0.397 176.261 175.900 -0.059 0.000 1.149 140 Y CA 1.111 59.193 58.100 -0.031 0.000 1.961 140 Y CB -2.089 36.362 38.460 -0.015 0.000 1.611 140 Y HN 0.746 nan 8.280 nan 0.000 0.682 141 R N -0.513 120.011 120.500 0.041 0.000 2.575 141 R HA 0.541 4.882 4.340 0.002 0.000 0.293 141 R C 0.840 177.047 176.300 -0.155 0.000 0.983 141 R CA -0.907 55.163 56.100 -0.051 0.000 0.887 141 R CB 1.566 31.827 30.300 -0.065 0.000 1.184 141 R HN 0.098 nan 8.270 nan 0.000 0.445 142 R N 0.703 121.095 120.500 -0.180 0.000 2.223 142 R HA 0.059 4.400 4.340 0.002 0.000 0.198 142 R C 1.097 177.206 176.300 -0.319 0.000 0.984 142 R CA 0.308 56.255 56.100 -0.255 0.000 1.018 142 R CB 0.192 30.356 30.300 -0.226 0.000 0.945 142 R HN 0.454 nan 8.270 nan 0.000 0.479 143 N N 0.512 119.050 118.700 -0.270 0.000 2.166 143 N HA -0.107 4.634 4.740 0.002 0.000 0.186 143 N C 1.733 177.064 175.510 -0.298 0.000 1.019 143 N CA 1.517 54.414 53.050 -0.254 0.000 0.856 143 N CB -0.495 37.946 38.487 -0.078 0.000 0.993 143 N HN 0.285 nan 8.380 nan 0.000 0.426 144 G N 0.774 109.285 108.800 -0.482 0.000 2.421 144 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 144 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 144 G C 1.677 176.175 174.900 -0.671 0.000 1.171 144 G CA 1.163 45.798 45.100 -0.775 0.000 0.775 144 G HN 0.328 nan 8.290 nan 0.000 0.543 145 V N -0.120 119.416 119.914 -0.630 0.000 2.427 145 V HA -0.026 4.095 4.120 0.002 0.000 0.248 145 V C 2.541 178.562 176.094 -0.122 0.000 1.051 145 V CA 2.203 64.378 62.300 -0.207 0.000 1.048 145 V CB -0.481 31.307 31.823 -0.058 0.000 0.666 145 V HN 0.346 nan 8.190 nan 0.000 0.456 146 R N 1.544 121.896 120.500 -0.247 0.000 2.066 146 R HA -0.118 4.223 4.340 0.002 0.000 0.232 146 R C 2.308 178.589 176.300 -0.032 0.000 1.131 146 R CA 1.885 57.809 56.100 -0.292 0.000 0.955 146 R CB -0.608 29.191 30.300 -0.835 0.000 0.851 146 R HN 0.869 nan 8.270 nan 0.000 0.432 147 N N -0.029 118.723 118.700 0.087 0.000 2.223 147 N HA -0.111 4.630 4.740 0.002 0.000 0.185 147 N C 1.356 177.038 175.510 0.286 0.000 1.016 147 N CA 1.800 55.071 53.050 0.369 0.000 0.863 147 N CB -0.371 38.361 38.487 0.407 0.000 0.983 147 N HN -0.084 nan 8.380 nan 0.000 0.429 148 S N -0.177 115.635 115.700 0.186 0.000 2.387 148 S HA 0.138 4.609 4.470 0.002 0.000 0.226 148 S C 2.051 176.760 174.600 0.183 0.000 1.026 148 S CA 0.726 59.050 58.200 0.207 0.000 0.972 148 S CB -0.487 62.847 63.200 0.223 0.000 0.814 148 S HN 0.661 nan 8.310 nan 0.000 0.477 149 A N 1.511 124.415 122.820 0.140 0.000 1.898 149 A HA 0.002 4.323 4.320 0.002 0.000 0.216 149 A C 2.078 179.725 177.584 0.104 0.000 1.181 149 A CA 1.114 53.215 52.037 0.107 0.000 0.620 149 A CB -0.698 18.340 19.000 0.063 0.000 0.819 149 A HN 0.402 nan 8.150 nan 0.000 0.442 150 L N 0.067 121.378 121.223 0.147 0.000 1.970 150 L HA -0.171 4.170 4.340 0.002 0.000 0.212 150 L C 2.341 179.313 176.870 0.170 0.000 1.071 150 L CA 1.956 56.875 54.840 0.132 0.000 0.751 150 L CB -0.620 41.597 42.059 0.264 0.000 0.889 150 L HN 0.419 nan 8.230 nan 0.000 0.432 151 L N -0.844 120.547 121.223 0.281 0.000 2.079 151 L HA -0.229 4.112 4.340 0.002 0.000 0.210 151 L C 2.796 179.861 176.870 0.324 0.000 1.081 151 L CA 1.592 56.627 54.840 0.324 0.000 0.752 151 L CB -0.659 41.621 42.059 0.369 0.000 0.896 151 L HN 0.349 nan 8.230 nan 0.000 0.433 152 R N 0.475 121.140 120.500 0.275 0.000 2.083 152 R HA -0.207 4.134 4.340 0.002 0.000 0.237 152 R C 2.382 178.788 176.300 0.177 0.000 1.137 152 R CA 1.623 57.877 56.100 0.257 0.000 0.951 152 R CB -0.304 30.095 30.300 0.164 0.000 0.851 152 R HN 0.340 nan 8.270 nan 0.000 0.434 153 A N 0.122 122.980 122.820 0.063 0.000 1.908 153 A HA -0.214 4.107 4.320 0.002 0.000 0.218 153 A C 2.038 179.577 177.584 -0.075 0.000 1.181 153 A CA 1.478 53.487 52.037 -0.046 0.000 0.627 153 A CB -0.955 17.951 19.000 -0.156 0.000 0.818 153 A HN 0.548 nan 8.150 nan 0.000 0.445 154 Y N -1.695 118.569 120.300 -0.059 0.000 2.128 154 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 154 Y C 2.200 177.999 175.900 -0.169 0.000 1.154 154 Y CA 1.727 59.723 58.100 -0.173 0.000 1.149 154 Y CB -0.400 37.860 38.460 -0.334 0.000 0.976 154 Y HN 0.343 nan 8.280 nan 0.000 0.505 155 F N 0.025 120.119 119.950 0.241 0.000 2.365 155 F HA -0.135 4.393 4.527 0.001 0.000 0.300 155 F C 2.091 177.950 175.800 0.100 0.000 1.090 155 F CA 1.062 59.158 58.000 0.160 0.000 1.408 155 F CB -0.554 38.542 39.000 0.160 0.000 1.060 155 F HN 0.116 nan 8.300 nan 0.000 0.534 156 E N -0.112 120.223 120.200 0.224 0.000 2.153 156 E HA -0.235 4.116 4.350 0.002 0.000 0.194 156 E C 2.070 178.727 176.600 0.096 0.000 0.988 156 E CA 0.984 57.460 56.400 0.126 0.000 0.811 156 E CB -0.232 29.515 29.700 0.078 0.000 0.746 156 E HN 0.567 nan 8.360 nan 0.000 0.466 157 Q N 0.027 119.881 119.800 0.089 0.000 2.124 157 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 157 Q C 0.782 176.841 176.000 0.098 0.000 0.977 157 Q CA 0.724 56.572 55.803 0.076 0.000 0.850 157 Q CB 0.141 28.926 28.738 0.078 0.000 0.901 157 Q HN -0.003 nan 8.270 nan 0.000 0.429 158 N N -1.056 117.728 118.700 0.140 0.000 2.722 158 N HA 0.157 4.898 4.740 0.002 0.000 0.242 158 N C -2.454 173.174 175.510 0.198 0.000 1.398 158 N CA -1.505 51.638 53.050 0.155 0.000 0.755 158 N CB 1.140 39.727 38.487 0.166 0.000 1.268 158 N HN -0.184 nan 8.380 nan 0.000 0.522 159 P HA -0.067 nan 4.420 nan 0.000 0.216 159 P C -1.483 175.869 177.300 0.086 0.000 1.154 159 P CA 1.228 64.398 63.100 0.117 0.000 0.865 159 P CB -0.337 31.401 31.700 0.063 0.000 0.789 160 P HA -0.073 nan 4.420 nan 0.000 0.225 160 P C 0.768 178.189 177.300 0.202 0.000 1.148 160 P CA 1.012 64.231 63.100 0.199 0.000 0.779 160 P CB -0.651 31.175 31.700 0.210 0.000 0.780 161 C N -1.143 118.282 119.300 0.209 0.000 2.449 161 C HA -0.013 4.448 4.460 0.002 0.000 0.283 161 C C 2.474 177.556 174.990 0.153 0.000 1.453 161 C CA 0.398 59.568 59.018 0.254 0.000 1.779 161 C CB -1.645 26.309 27.740 0.358 0.000 1.779 161 C HN 0.293 nan 8.230 nan 0.000 0.546 162 R N -0.539 119.873 120.500 -0.146 0.000 2.152 162 R HA -0.162 4.179 4.340 0.002 0.000 0.232 162 R C 1.871 177.776 176.300 -0.660 0.000 1.117 162 R CA 1.580 57.254 56.100 -0.710 0.000 0.981 162 R CB -0.231 29.518 30.300 -0.918 0.000 0.870 162 R HN 0.670 nan 8.270 nan 0.000 0.451 163 W N 0.394 121.488 121.300 -0.343 0.000 2.402 163 W HA -0.114 4.547 4.660 0.001 0.000 0.286 163 W C 1.967 178.340 176.519 -0.244 0.000 1.221 163 W CA 0.007 57.131 57.345 -0.369 0.000 1.257 163 W CB -0.250 29.046 29.460 -0.275 0.000 1.120 163 W HN 0.100 nan 8.180 nan 0.000 0.551 164 L N 0.057 121.324 121.223 0.074 0.000 2.027 164 L HA -0.170 4.171 4.340 0.002 0.000 0.206 164 L C 2.588 179.422 176.870 -0.059 0.000 1.074 164 L CA 2.427 57.272 54.840 0.008 0.000 0.745 164 L CB -1.321 40.766 42.059 0.046 0.000 0.898 164 L HN -0.084 nan 8.230 nan 0.000 0.433 165 S N -0.928 114.762 115.700 -0.016 0.000 2.356 165 S HA -0.225 4.246 4.470 0.002 0.000 0.223 165 S C 2.056 176.650 174.600 -0.009 0.000 1.032 165 S CA 1.792 60.022 58.200 0.050 0.000 1.005 165 S CB -0.286 62.998 63.200 0.141 0.000 0.867 165 S HN 0.518 nan 8.310 nan 0.000 0.449 166 M N 0.818 120.286 119.600 -0.220 0.000 2.117 166 M HA -0.078 4.403 4.480 0.002 0.000 0.262 166 M C 2.414 178.751 176.300 0.061 0.000 1.065 166 M CA 1.542 56.705 55.300 -0.228 0.000 1.114 166 M CB -0.396 31.815 32.600 -0.649 0.000 1.361 166 M HN 0.294 nan 8.290 nan 0.000 0.408 167 S N 0.508 116.285 115.700 0.127 0.000 2.368 167 S HA -0.073 4.398 4.470 0.002 0.000 0.225 167 S C 1.792 176.428 174.600 0.060 0.000 1.030 167 S CA 0.993 59.323 58.200 0.217 0.000 0.999 167 S CB -0.244 63.059 63.200 0.171 0.000 0.844 167 S HN 0.309 nan 8.310 nan 0.000 0.459 168 I N 1.859 122.400 120.570 -0.049 0.000 2.315 168 I HA -0.077 4.094 4.170 0.002 0.000 0.248 168 I C 2.325 178.441 176.117 -0.002 0.000 1.117 168 I CA 1.262 62.526 61.300 -0.061 0.000 1.404 168 I CB -1.062 36.787 38.000 -0.251 0.000 1.071 168 I HN 0.294 nan 8.210 nan 0.000 0.419 169 K N 1.003 121.402 120.400 -0.001 0.000 2.057 169 K HA -0.194 4.127 4.320 0.002 0.000 0.207 169 K C 2.397 178.954 176.600 -0.073 0.000 1.049 169 K CA 1.233 57.494 56.287 -0.042 0.000 0.931 169 K CB 0.007 32.545 32.500 0.064 0.000 0.714 169 K HN 0.073 nan 8.250 nan 0.000 0.440 170 R N -0.422 120.078 120.500 -0.000 0.000 2.066 170 R HA -0.176 4.165 4.340 0.002 0.000 0.232 170 R C 2.151 178.430 176.300 -0.036 0.000 1.131 170 R CA 1.787 57.871 56.100 -0.025 0.000 0.955 170 R CB -0.490 29.804 30.300 -0.010 0.000 0.851 170 R HN 0.449 nan 8.270 nan 0.000 0.432 171 W N 1.555 122.741 121.300 -0.190 0.000 2.338 171 W HA -0.246 4.415 4.660 0.002 0.000 0.304 171 W C 2.314 178.666 176.519 -0.279 0.000 1.212 171 W CA 2.244 59.466 57.345 -0.205 0.000 1.264 171 W CB -0.504 28.849 29.460 -0.177 0.000 1.142 171 W HN 0.190 nan 8.180 nan 0.000 0.512 172 S N 0.111 115.511 115.700 -0.501 0.000 2.383 172 S HA -0.198 4.273 4.470 0.002 0.000 0.227 172 S C 1.763 176.015 174.600 -0.580 0.000 1.026 172 S CA 1.528 59.187 58.200 -0.903 0.000 0.981 172 S CB -0.576 61.878 63.200 -1.243 0.000 0.818 172 S HN 0.419 nan 8.310 nan 0.000 0.472 173 K N 0.703 120.885 120.400 -0.362 0.000 2.217 173 K HA 0.083 4.404 4.320 0.002 0.000 0.202 173 K C 2.542 178.991 176.600 -0.252 0.000 1.051 173 K CA 1.194 57.335 56.287 -0.243 0.000 0.952 173 K CB -0.109 32.299 32.500 -0.153 0.000 0.736 173 K HN 0.501 nan 8.250 nan 0.000 0.453 174 Q N -0.585 119.044 119.800 -0.286 0.000 2.269 174 Q HA -0.048 4.293 4.340 0.002 0.000 0.201 174 Q C 1.580 177.385 176.000 -0.325 0.000 0.946 174 Q CA 1.448 57.105 55.803 -0.244 0.000 0.877 174 Q CB 0.482 29.118 28.738 -0.169 0.000 0.963 174 Q HN 0.371 nan 8.270 nan 0.000 0.472 175 T N -4.212 110.013 114.554 -0.550 0.000 3.107 175 T HA 0.250 4.601 4.350 0.002 0.000 0.249 175 T C 1.341 175.650 174.700 -0.651 0.000 1.096 175 T CA 0.420 62.080 62.100 -0.733 0.000 1.012 175 T CB 0.576 68.651 68.868 -1.321 0.000 0.977 175 T HN 0.351 nan 8.240 nan 0.000 0.527 176 G N 1.292 109.821 108.800 -0.452 0.000 2.148 176 G HA2 -0.263 3.698 3.960 0.002 0.000 0.254 176 G HA3 -0.263 3.698 3.960 0.002 0.000 0.254 176 G C 0.650 175.382 174.900 -0.279 0.000 0.981 176 G CA 0.484 45.398 45.100 -0.309 0.000 0.670 176 G HN 0.551 nan 8.290 nan 0.000 0.528 177 L N -0.154 120.834 121.223 -0.393 0.000 2.095 177 L HA 0.107 4.448 4.340 0.002 0.000 0.204 177 L C 1.736 178.598 176.870 -0.013 0.000 1.080 177 L CA 0.592 55.309 54.840 -0.206 0.000 0.759 177 L CB -0.297 41.577 42.059 -0.308 0.000 0.914 177 L HN 0.367 nan 8.230 nan 0.000 0.439 178 N N 0.866 119.516 118.700 -0.082 0.000 2.458 178 N HA -0.035 4.706 4.740 0.002 0.000 0.258 178 N C 0.847 176.378 175.510 0.036 0.000 1.219 178 N CA 0.582 53.667 53.050 0.059 0.000 0.902 178 N CB 1.660 40.110 38.487 -0.062 0.000 1.076 178 N HN 0.122 nan 8.380 nan 0.000 0.455 179 A N 2.624 125.494 122.820 0.083 0.000 2.125 179 A HA -0.140 4.181 4.320 0.002 0.000 0.219 179 A C 1.994 179.592 177.584 0.023 0.000 1.156 179 A CA 1.623 53.688 52.037 0.047 0.000 0.671 179 A CB -0.471 18.566 19.000 0.062 0.000 0.794 179 A HN 0.785 nan 8.150 nan 0.000 0.459 180 S N -1.182 114.526 115.700 0.015 0.000 2.561 180 S HA 0.179 4.650 4.470 0.002 0.000 0.225 180 S C 0.432 175.016 174.600 -0.026 0.000 0.977 180 S CA 0.403 58.600 58.200 -0.004 0.000 0.926 180 S CB -0.475 62.719 63.200 -0.009 0.000 0.769 180 S HN 0.141 nan 8.310 nan 0.000 0.533 181 V N 2.102 121.994 119.914 -0.038 0.000 2.581 181 V HA 0.405 4.526 4.120 0.002 0.000 0.303 181 V C 0.293 176.364 176.094 -0.039 0.000 1.041 181 V CA -1.259 61.009 62.300 -0.054 0.000 0.907 181 V CB 1.501 33.270 31.823 -0.091 0.000 0.994 181 V HN 0.387 nan 8.190 nan 0.000 0.442 182 I N 3.905 124.453 120.570 -0.037 0.000 2.906 182 I HA 0.138 4.309 4.170 0.002 0.000 0.301 182 I C 1.502 177.607 176.117 -0.019 0.000 1.221 182 I CA 1.836 63.122 61.300 -0.024 0.000 1.435 182 I CB -0.213 37.772 38.000 -0.024 0.000 1.345 182 I HN 1.039 nan 8.210 nan 0.000 0.558 183 G N 4.090 112.893 108.800 0.005 0.000 2.176 183 G HA2 -0.186 3.775 3.960 0.002 0.000 0.253 183 G HA3 -0.186 3.775 3.960 0.002 0.000 0.253 183 G C 0.501 175.431 174.900 0.051 0.000 0.979 183 G CA -0.133 44.991 45.100 0.040 0.000 0.641 183 G HN 1.044 nan 8.290 nan 0.000 0.530 184 G N -0.282 108.525 108.800 0.011 0.000 2.507 184 G HA2 0.613 4.574 3.960 0.002 0.000 0.271 184 G HA3 0.613 4.574 3.960 0.002 0.000 0.271 184 G C 0.981 175.892 174.900 0.019 0.000 1.189 184 G CA 0.898 46.003 45.100 0.008 0.000 0.859 184 G HN 1.268 nan 8.290 nan 0.000 0.542 185 S N -0.198 115.513 115.700 0.018 0.000 2.575 185 S HA 0.314 4.785 4.470 0.002 0.000 0.230 185 S C 0.546 175.134 174.600 -0.020 0.000 1.062 185 S CA -0.133 58.058 58.200 -0.015 0.000 0.913 185 S CB 0.221 63.387 63.200 -0.057 0.000 0.837 185 S HN 0.413 nan 8.310 nan 0.000 0.487 186 I N 3.349 123.919 120.570 0.001 0.000 2.466 186 I HA 0.337 4.508 4.170 0.002 0.000 0.289 186 I C 0.121 176.298 176.117 0.100 0.000 1.026 186 I CA -0.817 60.440 61.300 -0.071 0.000 1.078 186 I CB 2.271 39.989 38.000 -0.470 0.000 1.249 186 I HN 0.145 nan 8.210 nan 0.000 0.429 187 T N 1.129 115.743 114.554 0.100 0.000 2.795 187 T HA 0.072 4.423 4.350 0.002 0.000 0.314 187 T C 1.227 176.112 174.700 0.308 0.000 1.069 187 T CA -0.444 61.770 62.100 0.191 0.000 1.071 187 T CB 1.001 69.989 68.868 0.199 0.000 0.988 187 T HN 0.569 nan 8.240 nan 0.000 0.543 188 S N 0.401 116.280 115.700 0.298 0.000 2.374 188 S HA -0.151 4.320 4.470 0.002 0.000 0.227 188 S C 1.482 176.275 174.600 0.322 0.000 1.037 188 S CA 1.554 59.942 58.200 0.314 0.000 1.024 188 S CB -0.931 62.376 63.200 0.178 0.000 0.861 188 S HN 0.788 nan 8.310 nan 0.000 0.456 189 Y N 2.537 122.931 120.300 0.156 0.000 2.128 189 Y HA -0.140 4.411 4.550 0.002 0.000 0.284 189 Y C 2.393 178.378 175.900 0.140 0.000 1.154 189 Y CA 1.278 59.464 58.100 0.143 0.000 1.149 189 Y CB -1.199 37.339 38.460 0.130 0.000 0.976 189 Y HN 0.177 nan 8.280 nan 0.000 0.505 190 G N -0.244 108.501 108.800 -0.093 0.000 2.513 190 G HA2 -0.345 3.616 3.960 0.002 0.000 0.219 190 G HA3 -0.345 3.616 3.960 0.002 0.000 0.219 190 G C 1.602 176.382 174.900 -0.201 0.000 1.160 190 G CA 1.359 46.322 45.100 -0.228 0.000 0.767 190 G HN 0.459 nan 8.290 nan 0.000 0.571 191 F N 1.030 121.017 119.950 0.061 0.000 2.134 191 F HA -0.030 4.498 4.527 0.002 0.000 0.299 191 F C 2.582 178.475 175.800 0.156 0.000 1.097 191 F CA 1.459 59.532 58.000 0.122 0.000 1.264 191 F CB -0.591 38.492 39.000 0.138 0.000 1.001 191 F HN 0.163 nan 8.300 nan 0.000 0.479 192 N N 0.327 119.202 118.700 0.292 0.000 2.104 192 N HA -0.185 4.556 4.740 0.002 0.000 0.190 192 N C 1.852 177.476 175.510 0.191 0.000 1.024 192 N CA 1.075 54.298 53.050 0.288 0.000 0.853 192 N CB -0.311 38.353 38.487 0.295 0.000 1.008 192 N HN 0.195 nan 8.380 nan 0.000 0.424 193 L N 0.454 121.690 121.223 0.022 0.000 2.079 193 L HA -0.188 4.153 4.340 0.002 0.000 0.210 193 L C 2.329 179.269 176.870 0.116 0.000 1.081 193 L CA 1.097 55.928 54.840 -0.016 0.000 0.752 193 L CB -0.354 41.587 42.059 -0.197 0.000 0.896 193 L HN 0.287 nan 8.230 nan 0.000 0.433 194 M N -1.099 118.594 119.600 0.155 0.000 2.132 194 M HA -0.178 4.303 4.480 0.002 0.000 0.263 194 M C 2.324 179.007 176.300 0.640 0.000 1.065 194 M CA 1.364 56.847 55.300 0.306 0.000 1.122 194 M CB -0.337 32.282 32.600 0.031 0.000 1.365 194 M HN 0.061 nan 8.290 nan 0.000 0.411 195 V N -0.292 119.972 119.914 0.584 0.000 2.261 195 V HA -0.229 3.892 4.120 0.002 0.000 0.246 195 V C 2.302 178.634 176.094 0.395 0.000 1.047 195 V CA 1.690 64.350 62.300 0.600 0.000 1.015 195 V CB -0.634 31.447 31.823 0.430 0.000 0.642 195 V HN 0.275 nan 8.190 nan 0.000 0.446 196 V N -1.037 118.978 119.914 0.169 0.000 2.358 196 V HA -0.282 3.839 4.120 0.002 0.000 0.246 196 V C 2.193 178.233 176.094 -0.089 0.000 1.047 196 V CA 2.334 64.558 62.300 -0.126 0.000 1.035 196 V CB -0.835 30.758 31.823 -0.384 0.000 0.658 196 V HN 0.632 nan 8.190 nan 0.000 0.452 197 Y N 0.483 120.766 120.300 -0.029 0.000 2.053 197 Y HA -0.391 4.161 4.550 0.002 0.000 0.277 197 Y C 2.526 178.377 175.900 -0.082 0.000 1.159 197 Y CA 2.212 60.307 58.100 -0.008 0.000 1.125 197 Y CB -0.876 37.639 38.460 0.093 0.000 0.969 197 Y HN 0.382 nan 8.280 nan 0.000 0.492 198 Y N 0.300 120.495 120.300 -0.176 0.000 2.040 198 Y HA -0.342 4.209 4.550 0.002 0.000 0.275 198 Y C 2.203 177.836 175.900 -0.445 0.000 1.171 198 Y CA 2.347 60.090 58.100 -0.594 0.000 1.123 198 Y CB -0.937 37.391 38.460 -0.220 0.000 0.963 198 Y HN 0.218 nan 8.280 nan 0.000 0.493 199 L N -0.816 120.126 121.223 -0.468 0.000 2.042 199 L HA -0.265 4.076 4.340 0.002 0.000 0.210 199 L C 2.466 179.116 176.870 -0.367 0.000 1.076 199 L CA 0.890 55.438 54.840 -0.486 0.000 0.749 199 L CB -0.765 41.186 42.059 -0.181 0.000 0.893 199 L HN 0.304 nan 8.230 nan 0.000 0.432 200 L N -0.454 120.573 121.223 -0.327 0.000 2.012 200 L HA -0.248 4.093 4.340 0.002 0.000 0.210 200 L C 2.762 179.454 176.870 -0.297 0.000 1.073 200 L CA 1.750 56.448 54.840 -0.237 0.000 0.748 200 L CB -1.259 40.690 42.059 -0.183 0.000 0.891 200 L HN 0.345 nan 8.230 nan 0.000 0.431 201 Q N -0.506 118.996 119.800 -0.496 0.000 2.135 201 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 201 Q C 1.901 177.694 176.000 -0.344 0.000 0.981 201 Q CA 1.136 56.662 55.803 -0.462 0.000 0.856 201 Q CB -0.204 28.134 28.738 -0.668 0.000 0.902 201 Q HN 0.451 nan 8.270 nan 0.000 0.425 202 R N 0.402 120.647 120.500 -0.426 0.000 2.334 202 R HA 0.131 4.473 4.340 0.002 0.000 0.220 202 R C 0.171 176.413 176.300 -0.096 0.000 0.917 202 R CA -0.179 55.788 56.100 -0.223 0.000 1.073 202 R CB -0.132 30.017 30.300 -0.252 0.000 1.056 202 R HN 0.361 nan 8.270 nan 0.000 0.506 203 N N 0.622 119.252 118.700 -0.115 0.000 2.782 203 N HA -0.205 4.536 4.740 0.002 0.000 0.251 203 N C -0.057 175.393 175.510 -0.099 0.000 1.101 203 N CA 0.556 53.550 53.050 -0.093 0.000 0.764 203 N CB -0.925 37.496 38.487 -0.110 0.000 1.122 203 N HN 0.430 nan 8.380 nan 0.000 0.561 204 H N -0.131 118.861 119.070 -0.129 0.000 2.551 204 H HA 0.343 4.900 4.556 0.002 0.000 0.266 204 H C 0.491 175.800 175.328 -0.033 0.000 0.977 204 H CA 0.941 56.947 56.048 -0.071 0.000 1.163 204 H CB 0.408 30.122 29.762 -0.081 0.000 1.381 204 H HN 0.216 nan 8.280 nan 0.000 0.581 205 L N 0.040 121.302 121.223 0.065 0.000 2.434 205 L HA 0.290 4.631 4.340 0.002 0.000 0.260 205 L C -0.697 176.237 176.870 0.108 0.000 0.983 205 L CA -1.022 53.873 54.840 0.091 0.000 0.820 205 L CB 2.801 44.901 42.059 0.068 0.000 1.361 205 L HN 0.033 nan 8.230 nan 0.000 0.410 206 Q N 1.869 121.759 119.800 0.150 0.000 2.278 206 Q HA 0.340 4.681 4.340 0.002 0.000 0.257 206 Q C -0.923 175.228 176.000 0.252 0.000 0.928 206 Q CA -0.663 55.230 55.803 0.151 0.000 0.932 206 Q CB 1.428 30.216 28.738 0.083 0.000 1.221 206 Q HN 0.472 nan 8.270 nan 0.000 0.434 207 F N 4.160 124.186 119.950 0.127 0.000 2.623 207 F HA 0.094 4.622 4.527 0.002 0.000 0.383 207 F C -0.963 174.882 175.800 0.075 0.000 1.077 207 F CA 0.430 58.531 58.000 0.168 0.000 1.268 207 F CB 0.557 39.613 39.000 0.094 0.000 1.053 207 F HN 0.336 nan 8.300 nan 0.000 0.571 208 V N 8.369 127.809 119.914 -0.790 0.000 2.350 208 V HA 0.287 4.408 4.120 0.002 0.000 0.285 208 V C -2.186 173.304 176.094 -1.006 0.000 1.014 208 V CA -1.949 59.886 62.300 -0.775 0.000 0.831 208 V CB 1.298 32.613 31.823 -0.847 0.000 1.000 208 V HN 0.621 nan 8.190 nan 0.000 0.433 209 P HA 0.180 nan 4.420 nan 0.000 0.267 209 P C -2.133 175.061 177.300 -0.176 0.000 1.209 209 P CA -1.195 61.731 63.100 -0.290 0.000 0.763 209 P CB 0.378 32.084 31.700 0.011 0.000 0.816 210 P HA -0.210 nan 4.420 nan 0.000 0.218 210 P C 1.415 178.817 177.300 0.169 0.000 1.148 210 P CA 1.618 64.698 63.100 -0.032 0.000 0.822 210 P CB -0.302 31.219 31.700 -0.298 0.000 0.784 211 S N -1.153 114.617 115.700 0.116 0.000 2.440 211 S HA -0.172 4.299 4.470 0.002 0.000 0.238 211 S C 1.845 176.491 174.600 0.077 0.000 1.010 211 S CA 1.802 60.079 58.200 0.129 0.000 0.972 211 S CB -2.044 61.207 63.200 0.086 0.000 0.774 211 S HN 0.340 nan 8.310 nan 0.000 0.501 212 T N -0.072 114.504 114.554 0.036 0.000 3.055 212 T HA 0.213 4.564 4.350 0.002 0.000 0.265 212 T C 0.740 175.441 174.700 0.003 0.000 1.111 212 T CA -0.144 61.958 62.100 0.004 0.000 1.118 212 T CB -0.637 68.212 68.868 -0.032 0.000 0.909 212 T HN 0.276 nan 8.240 nan 0.000 0.501 213 I N 3.184 123.773 120.570 0.030 0.000 2.517 213 I HA 0.344 4.515 4.170 0.002 0.000 0.285 213 I C -0.088 176.013 176.117 -0.027 0.000 1.106 213 I CA -0.575 60.732 61.300 0.012 0.000 1.402 213 I CB 0.062 38.094 38.000 0.054 0.000 1.399 213 I HN 0.245 nan 8.210 nan 0.000 0.535 214 D N 6.393 126.774 120.400 -0.032 0.000 2.505 214 D HA 0.208 4.849 4.640 0.002 0.000 0.250 214 D C 0.713 176.987 176.300 -0.042 0.000 1.164 214 D CA -0.511 53.465 54.000 -0.040 0.000 0.870 214 D CB 2.063 42.852 40.800 -0.018 0.000 1.160 214 D HN 0.199 nan 8.370 nan 0.000 0.549 215 V N 3.122 122.987 119.914 -0.081 0.000 2.594 215 V HA -0.186 3.935 4.120 0.002 0.000 0.253 215 V C 2.340 178.412 176.094 -0.036 0.000 1.069 215 V CA 2.131 64.377 62.300 -0.089 0.000 1.082 215 V CB -0.493 31.216 31.823 -0.191 0.000 0.680 215 V HN 0.710 nan 8.190 nan 0.000 0.469 216 S N 0.171 115.853 115.700 -0.030 0.000 2.547 216 S HA -0.092 4.379 4.470 0.002 0.000 0.235 216 S C 1.714 176.340 174.600 0.044 0.000 0.980 216 S CA 0.835 59.040 58.200 0.009 0.000 0.941 216 S CB -0.288 62.909 63.200 -0.005 0.000 0.763 216 S HN 0.669 nan 8.310 nan 0.000 0.532 217 R N 0.716 121.240 120.500 0.039 0.000 2.437 217 R HA 0.297 4.638 4.340 0.002 0.000 0.257 217 R C 0.163 176.499 176.300 0.060 0.000 0.927 217 R CA 0.185 56.309 56.100 0.042 0.000 1.078 217 R CB 1.114 31.425 30.300 0.019 0.000 1.161 217 R HN 0.495 nan 8.270 nan 0.000 0.529 218 V N -0.711 119.263 119.914 0.100 0.000 2.743 218 V HA 0.319 4.440 4.120 0.002 0.000 0.301 218 V C 0.237 176.414 176.094 0.138 0.000 1.057 218 V CA -1.004 61.368 62.300 0.120 0.000 1.006 218 V CB 1.666 33.576 31.823 0.146 0.000 1.024 218 V HN -0.054 nan 8.190 nan 0.000 0.473 219 E N 4.430 124.664 120.200 0.056 0.000 2.366 219 E HA 0.184 4.535 4.350 0.002 0.000 0.266 219 E C -1.693 174.820 176.600 -0.145 0.000 1.015 219 E CA -1.755 54.621 56.400 -0.039 0.000 0.906 219 E CB 1.367 31.038 29.700 -0.049 0.000 0.979 219 E HN 0.603 nan 8.360 nan 0.000 0.443 220 P HA -0.157 nan 4.420 nan 0.000 0.216 220 P C 0.309 177.436 177.300 -0.287 0.000 1.153 220 P CA 1.031 63.683 63.100 -0.747 0.000 0.858 220 P CB 0.290 31.585 31.700 -0.675 0.000 0.789 221 L N -0.809 120.226 121.223 -0.314 0.000 2.417 221 L HA 0.508 4.849 4.340 0.002 0.000 0.259 221 L C -2.754 174.027 176.870 -0.149 0.000 1.023 221 L CA -2.649 52.040 54.840 -0.251 0.000 0.901 221 L CB 1.023 42.776 42.059 -0.509 0.000 1.227 221 L HN -0.244 nan 8.230 nan 0.000 0.454 222 P HA 0.231 nan 4.420 nan 0.000 0.269 222 P C -2.474 174.820 177.300 -0.010 0.000 1.215 222 P CA -0.676 62.410 63.100 -0.022 0.000 0.780 222 P CB -0.273 31.438 31.700 0.018 0.000 0.898 223 P HA -0.022 nan 4.420 nan 0.000 0.272 223 P C -0.141 177.203 177.300 0.074 0.000 1.230 223 P CA 0.120 63.240 63.100 0.033 0.000 0.788 223 P CB 0.372 32.089 31.700 0.028 0.000 0.949 224 H N 2.173 121.246 119.070 0.004 0.000 2.871 224 H HA 0.122 4.679 4.556 0.001 0.000 0.355 224 H C -0.845 174.495 175.328 0.019 0.000 1.092 224 H CA 0.296 56.354 56.048 0.018 0.000 1.420 224 H CB 0.300 30.072 29.762 0.017 0.000 1.400 224 H HN 0.280 nan 8.280 nan 0.000 0.604 225 L N 7.193 128.110 121.223 -0.510 0.000 2.377 225 L HA 0.278 4.619 4.340 0.002 0.000 0.270 225 L C -2.272 174.293 176.870 -0.507 0.000 0.991 225 L CA -2.076 52.563 54.840 -0.333 0.000 0.851 225 L CB 1.818 43.786 42.059 -0.152 0.000 1.218 225 L HN 0.530 nan 8.230 nan 0.000 0.420 226 P HA 0.005 nan 4.420 nan 0.000 0.264 226 P C -0.802 176.423 177.300 -0.126 0.000 1.183 226 P CA 0.243 63.251 63.100 -0.153 0.000 0.763 226 P CB 0.677 32.392 31.700 0.025 0.000 0.807 227 L N 3.568 124.740 121.223 -0.085 0.000 2.333 227 L HA 0.364 4.705 4.340 0.002 0.000 0.280 227 L C 0.078 177.001 176.870 0.088 0.000 1.004 227 L CA -0.398 54.393 54.840 -0.081 0.000 0.820 227 L CB 1.260 43.188 42.059 -0.219 0.000 1.247 227 L HN 0.410 nan 8.230 nan 0.000 0.416 228 E N 3.042 123.357 120.200 0.192 0.000 2.227 228 E HA 0.292 4.643 4.350 0.002 0.000 0.268 228 E C -0.950 175.857 176.600 0.345 0.000 0.907 228 E CA -0.806 55.724 56.400 0.217 0.000 0.786 228 E CB 2.330 32.108 29.700 0.131 0.000 1.191 228 E HN 0.508 nan 8.360 nan 0.000 0.411 229 E N 2.280 122.596 120.200 0.193 0.000 2.467 229 E HA -0.007 4.344 4.350 0.002 0.000 0.264 229 E C -2.176 174.366 176.600 -0.097 0.000 1.020 229 E CA -1.129 55.260 56.400 -0.019 0.000 0.945 229 E CB 0.135 29.802 29.700 -0.055 0.000 0.942 229 E HN 0.120 nan 8.360 nan 0.000 0.449 230 P HA -0.041 nan 4.420 nan 0.000 0.261 230 P C -0.558 176.672 177.300 -0.117 0.000 1.203 230 P CA 0.287 63.256 63.100 -0.217 0.000 0.767 230 P CB 0.812 32.306 31.700 -0.342 0.000 0.785 231 A N 3.606 126.397 122.820 -0.047 0.000 2.178 231 A HA -0.058 4.263 4.320 0.002 0.000 0.211 231 A C 1.207 178.776 177.584 -0.026 0.000 1.157 231 A CA 0.609 52.629 52.037 -0.028 0.000 0.780 231 A CB -0.503 18.495 19.000 -0.003 0.000 0.828 231 A HN 0.529 nan 8.150 nan 0.000 0.476 232 D N -1.078 119.304 120.400 -0.029 0.000 2.352 232 D HA 0.086 4.727 4.640 0.002 0.000 0.236 232 D C 0.519 176.799 176.300 -0.033 0.000 1.148 232 D CA 0.510 54.497 54.000 -0.021 0.000 0.844 232 D CB -0.047 40.747 40.800 -0.009 0.000 0.933 232 D HN 0.371 nan 8.370 nan 0.000 0.507 233 E N -0.659 119.511 120.200 -0.050 0.000 3.799 233 E HA -0.228 4.123 4.350 0.002 0.000 0.320 233 E C 1.163 177.720 176.600 -0.072 0.000 0.760 233 E CA 1.568 57.934 56.400 -0.057 0.000 1.153 233 E CB -1.424 28.254 29.700 -0.036 0.000 1.589 233 E HN 0.702 nan 8.360 nan 0.000 0.448 234 G N -1.296 107.455 108.800 -0.082 0.000 2.144 234 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 234 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 234 G C 0.710 175.583 174.900 -0.044 0.000 0.988 234 G CA 0.440 45.485 45.100 -0.092 0.000 0.659 234 G HN 0.590 nan 8.290 nan 0.000 0.522 235 L N 0.989 122.197 121.223 -0.024 0.000 2.043 235 L HA 0.061 4.402 4.340 0.002 0.000 0.212 235 L C 2.418 179.297 176.870 0.016 0.000 1.075 235 L CA 3.244 58.082 54.840 -0.002 0.000 0.752 235 L CB -0.257 41.805 42.059 0.004 0.000 0.891 235 L HN 0.533 nan 8.230 nan 0.000 0.432 236 E N -0.795 119.419 120.200 0.023 0.000 2.072 236 E HA -0.204 4.147 4.350 0.002 0.000 0.190 236 E C 2.331 178.964 176.600 0.055 0.000 0.982 236 E CA 0.968 57.402 56.400 0.056 0.000 0.803 236 E CB -0.212 29.532 29.700 0.073 0.000 0.755 236 E HN 0.571 nan 8.360 nan 0.000 0.453 237 L N 0.529 121.767 121.223 0.026 0.000 1.997 237 L HA -0.197 4.144 4.340 0.002 0.000 0.216 237 L C 2.439 179.319 176.870 0.017 0.000 1.074 237 L CA 2.087 56.939 54.840 0.019 0.000 0.763 237 L CB -0.836 41.204 42.059 -0.032 0.000 0.890 237 L HN 0.343 nan 8.230 nan 0.000 0.434 238 G N -1.987 106.816 108.800 0.005 0.000 2.422 238 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 238 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 238 G C 1.438 176.353 174.900 0.025 0.000 1.140 238 G CA 1.068 46.171 45.100 0.005 0.000 0.775 238 G HN 0.380 nan 8.290 nan 0.000 0.545 239 T N 0.644 115.224 114.554 0.043 0.000 2.777 239 T HA -0.093 4.258 4.350 0.002 0.000 0.266 239 T C 2.422 177.181 174.700 0.098 0.000 1.040 239 T CA 1.393 63.534 62.100 0.068 0.000 1.141 239 T CB -0.182 68.734 68.868 0.079 0.000 0.868 239 T HN 0.324 nan 8.240 nan 0.000 0.444 240 Q N 0.226 120.085 119.800 0.099 0.000 2.084 240 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 240 Q C 2.560 178.611 176.000 0.085 0.000 0.978 240 Q CA 1.139 57.020 55.803 0.130 0.000 0.844 240 Q CB -0.359 28.437 28.738 0.097 0.000 0.898 240 Q HN 0.315 nan 8.270 nan 0.000 0.426 241 V N 1.044 120.970 119.914 0.021 0.000 2.287 241 V HA -0.279 3.842 4.120 0.002 0.000 0.248 241 V C 2.168 178.286 176.094 0.039 0.000 1.053 241 V CA 1.648 63.926 62.300 -0.037 0.000 1.027 241 V CB -0.483 31.288 31.823 -0.086 0.000 0.646 241 V HN 0.367 nan 8.190 nan 0.000 0.447 242 L N -0.164 121.092 121.223 0.055 0.000 2.093 242 L HA -0.172 4.169 4.340 0.002 0.000 0.208 242 L C 2.326 179.288 176.870 0.154 0.000 1.085 242 L CA 1.831 56.724 54.840 0.089 0.000 0.755 242 L CB -0.578 41.521 42.059 0.067 0.000 0.904 242 L HN 0.402 nan 8.230 nan 0.000 0.435 243 D N -0.086 120.411 120.400 0.161 0.000 2.123 243 D HA -0.240 4.401 4.640 0.002 0.000 0.200 243 D C 2.012 178.414 176.300 0.170 0.000 0.976 243 D CA 0.894 55.038 54.000 0.240 0.000 0.831 243 D CB -0.028 40.955 40.800 0.304 0.000 0.974 243 D HN 0.202 nan 8.370 nan 0.000 0.469 244 F N 0.795 120.535 119.950 -0.351 0.000 2.126 244 F HA -0.136 4.392 4.527 0.002 0.000 0.299 244 F C 1.822 177.595 175.800 -0.045 0.000 1.096 244 F CA 1.396 58.956 58.000 -0.732 0.000 1.255 244 F CB -0.221 38.361 39.000 -0.697 0.000 0.997 244 F HN 0.002 nan 8.300 nan 0.000 0.479 245 L N -0.720 120.637 121.223 0.222 0.000 2.072 245 L HA -0.204 4.137 4.340 0.002 0.000 0.205 245 L C 2.738 179.712 176.870 0.173 0.000 1.079 245 L CA 1.466 56.424 54.840 0.197 0.000 0.752 245 L CB -1.226 40.927 42.059 0.158 0.000 0.906 245 L HN 0.298 nan 8.230 nan 0.000 0.436 246 H N 0.185 119.345 119.070 0.149 0.000 2.290 246 H HA -0.276 4.281 4.556 0.002 0.000 0.298 246 H C 2.277 177.714 175.328 0.181 0.000 1.087 246 H CA 2.280 58.459 56.048 0.218 0.000 1.291 246 H CB -0.201 29.698 29.762 0.229 0.000 1.369 246 H HN 0.271 nan 8.280 nan 0.000 0.492 247 F N 0.827 120.770 119.950 -0.012 0.000 2.091 247 F HA -0.265 4.263 4.527 0.002 0.000 0.299 247 F C 1.936 177.588 175.800 -0.247 0.000 1.103 247 F CA 1.766 59.676 58.000 -0.150 0.000 1.228 247 F CB -0.683 38.212 39.000 -0.174 0.000 0.984 247 F HN 0.065 nan 8.300 nan 0.000 0.477 248 F N -0.294 119.655 119.950 -0.002 0.000 2.780 248 F HA 0.069 4.597 4.527 0.002 0.000 0.299 248 F C 1.783 177.614 175.800 0.052 0.000 1.146 248 F CA 0.511 58.541 58.000 0.049 0.000 1.428 248 F CB -0.398 38.615 39.000 0.022 0.000 1.115 248 F HN -0.021 nan 8.300 nan 0.000 0.583 249 L N -1.512 119.697 121.223 -0.023 0.000 2.221 249 L HA -0.020 4.321 4.340 0.002 0.000 0.202 249 L C 1.806 178.351 176.870 -0.541 0.000 1.074 249 L CA 0.871 55.525 54.840 -0.311 0.000 0.795 249 L CB -0.221 41.496 42.059 -0.569 0.000 0.960 249 L HN 0.128 nan 8.230 nan 0.000 0.458 250 H N -1.652 117.276 119.070 -0.237 0.000 2.893 250 H HA 0.255 4.812 4.556 0.002 0.000 0.270 250 H C 0.922 176.068 175.328 -0.303 0.000 1.095 250 H CA 0.216 56.090 56.048 -0.289 0.000 1.186 250 H CB 1.138 30.636 29.762 -0.440 0.000 1.562 250 H HN 0.373 nan 8.280 nan 0.000 0.536 251 E N -0.025 119.975 120.200 -0.334 0.000 2.444 251 E HA 0.048 4.399 4.350 0.002 0.000 0.203 251 E C -0.169 176.151 176.600 -0.467 0.000 0.847 251 E CA -0.294 55.865 56.400 -0.402 0.000 1.142 251 E CB 0.675 30.076 29.700 -0.498 0.000 1.125 251 E HN -0.015 nan 8.360 nan 0.000 0.521 252 F N 3.131 122.593 119.950 -0.812 0.000 2.504 252 F HA 0.078 4.606 4.527 0.002 0.000 0.369 252 F C -0.042 175.615 175.800 -0.238 0.000 1.082 252 F CA -0.480 57.209 58.000 -0.517 0.000 1.216 252 F CB 0.615 39.351 39.000 -0.439 0.000 1.108 252 F HN -0.212 nan 8.300 nan 0.000 0.554 253 D N 4.111 123.956 120.400 -0.925 0.000 2.456 253 D HA 0.087 4.728 4.640 0.002 0.000 0.219 253 D C 0.978 176.684 176.300 -0.990 0.000 1.126 253 D CA 0.092 53.681 54.000 -0.684 0.000 0.890 253 D CB 0.879 41.444 40.800 -0.391 0.000 1.025 253 D HN 0.582 nan 8.370 nan 0.000 0.511 254 S N 2.403 117.666 115.700 -0.727 0.000 2.469 254 S HA -0.152 4.319 4.470 0.002 0.000 0.238 254 S C 1.105 175.572 174.600 -0.222 0.000 0.998 254 S CA 0.594 58.508 58.200 -0.476 0.000 0.957 254 S CB 0.110 63.377 63.200 0.110 0.000 0.764 254 S HN 0.341 nan 8.310 nan 0.000 0.514 255 D N 1.486 121.778 120.400 -0.179 0.000 2.277 255 D HA 0.118 4.759 4.640 0.002 0.000 0.208 255 D C 1.691 177.928 176.300 -0.106 0.000 0.962 255 D CA 0.906 54.855 54.000 -0.085 0.000 0.865 255 D CB 0.023 40.791 40.800 -0.054 0.000 0.939 255 D HN 0.544 nan 8.370 nan 0.000 0.510 256 K N -0.698 119.586 120.400 -0.193 0.000 2.464 256 K HA 0.196 4.517 4.320 0.002 0.000 0.206 256 K C 0.395 176.892 176.600 -0.171 0.000 1.186 256 K CA 0.022 56.217 56.287 -0.153 0.000 0.990 256 K CB 1.287 33.701 32.500 -0.144 0.000 1.003 256 K HN 0.055 nan 8.250 nan 0.000 0.562 257 Q N 0.704 120.334 119.800 -0.284 0.000 2.399 257 Q HA 0.475 4.817 4.340 0.002 0.000 0.276 257 Q C -1.164 174.800 176.000 -0.059 0.000 1.098 257 Q CA -0.935 54.734 55.803 -0.222 0.000 0.827 257 Q CB 3.201 31.739 28.738 -0.333 0.000 1.386 257 Q HN -0.176 nan 8.270 nan 0.000 0.443 258 V N 2.005 121.944 119.914 0.041 0.000 2.448 258 V HA 0.356 4.477 4.120 0.002 0.000 0.295 258 V C -0.327 175.678 176.094 -0.148 0.000 1.025 258 V CA -0.744 61.572 62.300 0.026 0.000 0.859 258 V CB 1.527 33.301 31.823 -0.081 0.000 0.988 258 V HN 0.647 nan 8.190 nan 0.000 0.431 259 I N 4.258 124.607 120.570 -0.368 0.000 2.578 259 I HA 0.216 4.387 4.170 0.002 0.000 0.286 259 I C 0.613 176.450 176.117 -0.468 0.000 1.126 259 I CA 1.256 62.035 61.300 -0.869 0.000 1.380 259 I CB 0.577 38.158 38.000 -0.699 0.000 1.408 259 I HN 0.664 nan 8.210 nan 0.000 0.532 260 S N 6.450 121.897 115.700 -0.422 0.000 2.540 260 S HA 0.575 5.046 4.470 0.002 0.000 0.275 260 S C 0.062 174.735 174.600 0.121 0.000 1.123 260 S CA -0.757 57.392 58.200 -0.084 0.000 0.907 260 S CB 1.159 64.312 63.200 -0.079 0.000 1.081 260 S HN 0.553 nan 8.310 nan 0.000 0.476 261 L N 3.900 125.197 121.223 0.124 0.000 2.769 261 L HA 0.329 4.670 4.340 0.002 0.000 0.240 261 L C 0.789 177.848 176.870 0.314 0.000 1.163 261 L CA 0.001 54.990 54.840 0.249 0.000 0.962 261 L CB -0.416 41.741 42.059 0.163 0.000 1.258 261 L HN 0.559 nan 8.230 nan 0.000 0.513 262 N N 0.542 119.355 118.700 0.188 0.000 2.446 262 N HA 0.073 4.814 4.740 0.002 0.000 0.179 262 N C 0.029 175.692 175.510 0.255 0.000 1.054 262 N CA 0.506 53.652 53.050 0.161 0.000 0.905 262 N CB 0.383 38.883 38.487 0.021 0.000 0.973 262 N HN 0.229 nan 8.380 nan 0.000 0.448 263 R N -0.797 119.793 120.500 0.150 0.000 2.663 263 R HA 0.347 4.688 4.340 0.002 0.000 0.267 263 R C -2.815 173.149 176.300 -0.561 0.000 1.038 263 R CA -1.523 54.439 56.100 -0.229 0.000 0.886 263 R CB 2.020 32.239 30.300 -0.136 0.000 1.249 263 R HN -0.078 nan 8.270 nan 0.000 0.463 264 P HA 0.324 nan 4.420 nan 0.000 0.278 264 P C 0.217 177.358 177.300 -0.264 0.000 1.258 264 P CA 0.180 62.891 63.100 -0.647 0.000 0.811 264 P CB 0.993 32.277 31.700 -0.692 0.000 1.063 265 G N 0.993 109.709 108.800 -0.140 0.000 2.553 265 G HA2 -0.181 3.780 3.960 0.002 0.000 0.242 265 G HA3 -0.181 3.780 3.960 0.002 0.000 0.242 265 G C -0.845 174.090 174.900 0.058 0.000 1.277 265 G CA -0.501 44.568 45.100 -0.053 0.000 0.910 265 G HN 0.563 nan 8.290 nan 0.000 0.576 266 I N 1.571 122.170 120.570 0.048 0.000 2.353 266 I HA 0.484 4.655 4.170 0.002 0.000 0.293 266 I C 0.741 176.874 176.117 0.027 0.000 0.992 266 I CA -0.114 61.241 61.300 0.091 0.000 1.268 266 I CB 0.801 38.830 38.000 0.048 0.000 1.387 266 I HN 0.493 nan 8.210 nan 0.000 0.478 267 T N 4.899 119.469 114.554 0.026 0.000 2.797 267 T HA 0.474 4.825 4.350 0.002 0.000 0.279 267 T C 0.390 175.044 174.700 -0.077 0.000 0.991 267 T CA -0.538 61.528 62.100 -0.058 0.000 0.979 267 T CB 1.410 70.221 68.868 -0.096 0.000 0.943 267 T HN 0.732 nan 8.240 nan 0.000 0.444 268 T N 0.440 114.930 114.554 -0.106 0.000 2.943 268 T HA 0.444 4.795 4.350 0.002 0.000 0.284 268 T C 1.190 175.807 174.700 -0.138 0.000 1.015 268 T CA -1.002 61.035 62.100 -0.106 0.000 1.042 268 T CB 1.517 70.329 68.868 -0.092 0.000 1.055 268 T HN 0.444 nan 8.240 nan 0.000 0.500 269 K N 0.303 120.644 120.400 -0.098 0.000 2.097 269 K HA -0.109 4.212 4.320 0.002 0.000 0.206 269 K C 2.091 178.630 176.600 -0.102 0.000 1.049 269 K CA 1.168 57.413 56.287 -0.071 0.000 0.933 269 K CB -0.119 32.387 32.500 0.009 0.000 0.717 269 K HN 0.599 nan 8.250 nan 0.000 0.442 270 E N 1.396 121.544 120.200 -0.088 0.000 2.085 270 E HA -0.220 4.131 4.350 0.002 0.000 0.194 270 E C 1.760 178.292 176.600 -0.114 0.000 0.994 270 E CA 1.710 58.060 56.400 -0.083 0.000 0.801 270 E CB -0.023 29.638 29.700 -0.065 0.000 0.743 270 E HN 0.455 nan 8.360 nan 0.000 0.453 271 E N -0.121 119.995 120.200 -0.140 0.000 2.204 271 E HA -0.141 4.210 4.350 0.002 0.000 0.194 271 E C 1.759 178.231 176.600 -0.213 0.000 0.989 271 E CA 0.806 57.114 56.400 -0.153 0.000 0.824 271 E CB -0.248 29.366 29.700 -0.142 0.000 0.756 271 E HN 0.291 nan 8.360 nan 0.000 0.477 272 L N 0.595 121.622 121.223 -0.326 0.000 2.509 272 L HA 0.047 4.388 4.340 0.002 0.000 0.222 272 L C 0.140 176.819 176.870 -0.318 0.000 1.123 272 L CA 0.135 54.672 54.840 -0.506 0.000 0.856 272 L CB -0.244 41.122 42.059 -1.155 0.000 0.985 272 L HN 0.069 nan 8.230 nan 0.000 0.456 273 D N -0.575 119.722 120.400 -0.172 0.000 2.723 273 D HA -0.190 4.451 4.640 0.002 0.000 0.236 273 D C -0.675 175.635 176.300 0.017 0.000 1.138 273 D CA 0.544 54.508 54.000 -0.060 0.000 0.676 273 D CB -0.876 39.901 40.800 -0.038 0.000 1.069 273 D HN 0.235 nan 8.370 nan 0.000 0.430 274 W N 1.328 122.374 121.300 -0.423 0.000 1.714 274 W HA 0.312 4.973 4.660 0.002 0.000 0.363 274 W C 1.023 177.256 176.519 -0.478 0.000 0.724 274 W CA -0.499 56.319 57.345 -0.878 0.000 1.804 274 W CB -0.541 28.456 29.460 -0.772 0.000 1.900 274 W HN -0.012 nan 8.180 nan 0.000 0.296 275 T N -3.320 111.193 114.554 -0.069 0.000 2.883 275 T HA 0.374 4.725 4.350 0.002 0.000 0.284 275 T C 1.217 176.021 174.700 0.172 0.000 1.041 275 T CA -0.787 61.355 62.100 0.070 0.000 1.007 275 T CB 2.379 71.271 68.868 0.041 0.000 1.220 275 T HN 0.018 nan 8.240 nan 0.000 0.552 276 K N 0.265 120.748 120.400 0.138 0.000 2.063 276 K HA -0.122 4.199 4.320 0.002 0.000 0.208 276 K C 2.485 179.174 176.600 0.148 0.000 1.048 276 K CA 1.786 58.155 56.287 0.136 0.000 0.928 276 K CB -0.663 31.893 32.500 0.093 0.000 0.713 276 K HN 0.565 nan 8.250 nan 0.000 0.442 277 S N -0.339 115.445 115.700 0.140 0.000 2.400 277 S HA -0.168 4.303 4.470 0.002 0.000 0.232 277 S C 1.902 176.669 174.600 0.278 0.000 1.025 277 S CA 1.333 59.649 58.200 0.193 0.000 0.993 277 S CB -0.354 62.926 63.200 0.133 0.000 0.808 277 S HN 0.464 nan 8.310 nan 0.000 0.478 278 A N 0.917 123.871 122.820 0.223 0.000 1.929 278 A HA 0.002 4.323 4.320 0.002 0.000 0.216 278 A C 1.974 179.768 177.584 0.351 0.000 1.176 278 A CA 1.333 53.539 52.037 0.282 0.000 0.628 278 A CB -0.602 18.534 19.000 0.227 0.000 0.816 278 A HN 0.717 nan 8.150 nan 0.000 0.444 279 E N 0.211 120.581 120.200 0.283 0.000 2.085 279 E HA -0.217 4.134 4.350 0.002 0.000 0.194 279 E C 1.398 178.010 176.600 0.020 0.000 0.994 279 E CA 1.254 57.681 56.400 0.046 0.000 0.801 279 E CB -0.273 29.402 29.700 -0.041 0.000 0.743 279 E HN 0.533 nan 8.360 nan 0.000 0.453 280 D N 0.170 120.618 120.400 0.080 0.000 2.133 280 D HA -0.168 4.473 4.640 0.002 0.000 0.195 280 D C 1.634 177.895 176.300 -0.064 0.000 0.997 280 D CA 1.153 55.143 54.000 -0.017 0.000 0.840 280 D CB -0.313 40.470 40.800 -0.028 0.000 0.947 280 D HN 0.159 nan 8.370 nan 0.000 0.452 281 F N 0.708 120.664 119.950 0.009 0.000 2.416 281 F HA 0.208 4.736 4.527 0.002 0.000 0.296 281 F C 1.291 177.093 175.800 0.004 0.000 1.099 281 F CA 0.136 58.145 58.000 0.014 0.000 1.427 281 F CB -0.026 38.995 39.000 0.035 0.000 1.079 281 F HN -0.206 nan 8.300 nan 0.000 0.536 282 A N 1.139 124.058 122.820 0.165 0.000 2.279 282 A HA 0.578 4.899 4.320 0.002 0.000 0.306 282 A C 0.070 177.631 177.584 -0.038 0.000 1.300 282 A CA -0.283 51.799 52.037 0.075 0.000 0.925 282 A CB 0.119 19.166 19.000 0.078 0.000 1.152 282 A HN 0.273 nan 8.150 nan 0.000 0.544 283 R N 1.959 122.449 120.500 -0.016 0.000 2.854 283 R HA 0.844 5.185 4.340 0.002 0.000 0.271 283 R C -1.049 175.234 176.300 -0.029 0.000 0.996 283 R CA -0.602 55.471 56.100 -0.044 0.000 0.961 283 R CB 1.621 31.905 30.300 -0.028 0.000 1.182 283 R HN 0.797 nan 8.270 nan 0.000 0.479 284 M N 2.591 122.168 119.600 -0.038 0.000 2.325 284 M HA 0.203 4.684 4.480 0.002 0.000 0.285 284 M C -0.775 175.517 176.300 -0.013 0.000 1.119 284 M CA -0.220 55.068 55.300 -0.019 0.000 0.959 284 M CB 1.810 34.390 32.600 -0.033 0.000 1.737 284 M HN 0.886 nan 8.290 nan 0.000 0.486 285 N N 2.119 120.821 118.700 0.003 0.000 2.900 285 N HA -0.171 4.570 4.740 0.002 0.000 0.240 285 N C 0.469 175.981 175.510 0.002 0.000 0.953 285 N CA 2.247 55.301 53.050 0.007 0.000 0.950 285 N CB -0.672 37.820 38.487 0.008 0.000 1.102 285 N HN 1.374 nan 8.380 nan 0.000 0.593 286 G N -0.212 108.586 108.800 -0.004 0.000 2.141 286 G HA2 -0.252 3.709 3.960 0.002 0.000 0.231 286 G HA3 -0.252 3.709 3.960 0.002 0.000 0.231 286 G C -0.234 174.656 174.900 -0.016 0.000 0.984 286 G CA 0.774 45.870 45.100 -0.007 0.000 0.660 286 G HN 0.635 nan 8.290 nan 0.000 0.525 287 E N -0.750 119.435 120.200 -0.025 0.000 2.445 287 E HA 0.522 4.873 4.350 0.002 0.000 0.273 287 E C -0.311 176.246 176.600 -0.071 0.000 0.961 287 E CA -1.055 55.325 56.400 -0.035 0.000 0.807 287 E CB 1.314 31.005 29.700 -0.015 0.000 1.362 287 E HN 0.062 nan 8.360 nan 0.000 0.453 288 K N 1.313 121.655 120.400 -0.097 0.000 2.382 288 K HA 0.155 4.476 4.320 0.002 0.000 0.275 288 K C -0.402 176.034 176.600 -0.274 0.000 1.009 288 K CA -0.155 56.002 56.287 -0.218 0.000 0.970 288 K CB 0.713 33.029 32.500 -0.306 0.000 0.934 288 K HN 0.344 nan 8.250 nan 0.000 0.479 289 V N 2.349 122.031 119.914 -0.386 0.000 2.532 289 V HA 0.419 4.540 4.120 0.002 0.000 0.295 289 V C -0.422 175.232 176.094 -0.733 0.000 1.041 289 V CA -0.545 61.475 62.300 -0.467 0.000 0.926 289 V CB 1.377 32.888 31.823 -0.521 0.000 0.992 289 V HN 0.722 nan 8.190 nan 0.000 0.457 290 H N 3.593 122.382 119.070 -0.469 0.000 2.533 290 H HA 0.466 5.023 4.556 0.002 0.000 0.343 290 H C -1.322 173.695 175.328 -0.519 0.000 1.160 290 H CA -0.253 55.562 56.048 -0.388 0.000 1.218 290 H CB 2.060 31.715 29.762 -0.179 0.000 1.566 290 H HN 0.839 nan 8.280 nan 0.000 0.522 291 Y N 0.952 121.264 120.300 0.020 0.000 2.669 291 Y HA 0.086 4.637 4.550 0.002 0.000 0.302 291 Y C 1.409 177.359 175.900 0.084 0.000 1.000 291 Y CA -0.411 57.681 58.100 -0.013 0.000 1.222 291 Y CB 0.468 38.903 38.460 -0.042 0.000 1.209 291 Y HN 0.442 nan 8.280 nan 0.000 0.571 292 Q N -0.393 119.543 119.800 0.226 0.000 2.123 292 Q HA -0.048 4.293 4.340 0.002 0.000 0.196 292 Q C 0.256 176.449 176.000 0.322 0.000 0.958 292 Q CA 0.817 56.754 55.803 0.223 0.000 0.841 292 Q CB 0.627 29.463 28.738 0.163 0.000 0.915 292 Q HN 0.551 nan 8.270 nan 0.000 0.455 293 W N 0.932 122.296 121.300 0.106 0.000 2.499 293 W HA 0.339 5.000 4.660 0.001 0.000 0.320 293 W C -1.500 175.110 176.519 0.151 0.000 1.010 293 W CA -0.967 56.460 57.345 0.137 0.000 1.267 293 W CB 1.154 30.645 29.460 0.052 0.000 1.316 293 W HN -0.167 nan 8.180 nan 0.000 0.431 294 C N 7.177 126.481 119.300 0.005 0.000 2.303 294 C HA 0.584 5.045 4.460 0.002 0.000 0.326 294 C C 0.281 175.306 174.990 0.060 0.000 1.285 294 C CA -0.263 58.866 59.018 0.185 0.000 1.675 294 C CB -0.074 27.912 27.740 0.409 0.000 2.289 294 C HN 0.462 nan 8.230 nan 0.000 0.512 295 I N 2.873 123.543 120.570 0.167 0.000 2.476 295 I HA 0.260 4.431 4.170 0.002 0.000 0.281 295 I C -0.029 176.229 176.117 0.235 0.000 1.040 295 I CA -0.128 61.208 61.300 0.059 0.000 1.094 295 I CB 1.055 39.039 38.000 -0.025 0.000 1.219 295 I HN 0.653 nan 8.210 nan 0.000 0.450 296 E N 6.109 126.424 120.200 0.191 0.000 2.290 296 E HA 0.026 4.377 4.350 0.002 0.000 0.277 296 E C -0.515 176.173 176.600 0.146 0.000 1.035 296 E CA -0.374 56.161 56.400 0.226 0.000 0.873 296 E CB 0.950 30.620 29.700 -0.050 0.000 1.029 296 E HN 0.508 nan 8.360 nan 0.000 0.419 297 D N 5.399 125.931 120.400 0.220 0.000 2.390 297 D HA 0.023 4.664 4.640 0.002 0.000 0.249 297 D C -1.525 174.831 176.300 0.093 0.000 1.144 297 D CA -1.613 52.504 54.000 0.196 0.000 0.880 297 D CB 1.370 42.331 40.800 0.269 0.000 1.182 297 D HN 0.374 nan 8.370 nan 0.000 0.451 298 P HA -0.079 nan 4.420 nan 0.000 0.229 298 P C 0.318 177.338 177.300 -0.466 0.000 1.160 298 P CA 0.930 63.871 63.100 -0.265 0.000 0.777 298 P CB 0.229 31.683 31.700 -0.411 0.000 0.814 299 Y N -0.657 119.715 120.300 0.120 0.000 2.673 299 Y HA 0.212 4.763 4.550 0.002 0.000 0.278 299 Y C 1.379 177.326 175.900 0.078 0.000 1.127 299 Y CA -0.262 57.887 58.100 0.081 0.000 1.261 299 Y CB -0.583 37.910 38.460 0.055 0.000 1.412 299 Y HN -0.211 nan 8.280 nan 0.000 0.496 300 E N 1.732 122.074 120.200 0.236 0.000 2.383 300 E HA 0.118 4.469 4.350 0.002 0.000 0.264 300 E C -0.667 176.029 176.600 0.160 0.000 1.050 300 E CA -0.450 56.056 56.400 0.176 0.000 0.896 300 E CB 1.524 31.325 29.700 0.168 0.000 0.982 300 E HN 0.065 nan 8.360 nan 0.000 0.424 301 L N 3.537 124.843 121.223 0.138 0.000 2.360 301 L HA 0.062 4.403 4.340 0.002 0.000 0.276 301 L C 0.383 177.360 176.870 0.177 0.000 1.121 301 L CA 0.288 55.207 54.840 0.131 0.000 0.845 301 L CB -0.315 41.805 42.059 0.102 0.000 1.143 301 L HN 0.590 nan 8.230 nan 0.000 0.452 302 N N 2.608 121.443 118.700 0.226 0.000 2.735 302 N HA -0.237 4.504 4.740 0.002 0.000 0.248 302 N C -1.089 174.685 175.510 0.441 0.000 1.083 302 N CA 1.136 54.413 53.050 0.377 0.000 0.703 302 N CB -1.119 37.544 38.487 0.293 0.000 1.005 302 N HN 0.560 nan 8.380 nan 0.000 0.550 303 L N 0.733 122.204 121.223 0.414 0.000 2.280 303 L HA 0.547 4.888 4.340 0.002 0.000 0.287 303 L C -0.238 176.815 176.870 0.306 0.000 1.023 303 L CA -0.791 54.214 54.840 0.275 0.000 0.819 303 L CB 1.157 43.345 42.059 0.215 0.000 1.212 303 L HN 0.221 nan 8.230 nan 0.000 0.420 304 N N 3.874 122.573 118.700 -0.002 0.000 2.414 304 N HA 0.146 4.887 4.740 0.002 0.000 0.256 304 N C 0.718 176.238 175.510 0.018 0.000 1.029 304 N CA -0.280 52.694 53.050 -0.127 0.000 0.948 304 N CB 1.438 39.570 38.487 -0.590 0.000 1.102 304 N HN 0.490 nan 8.380 nan 0.000 0.496 305 V N 2.753 122.731 119.914 0.107 0.000 2.626 305 V HA -0.043 4.078 4.120 0.002 0.000 0.252 305 V C 1.768 177.893 176.094 0.051 0.000 1.067 305 V CA 1.947 64.300 62.300 0.089 0.000 1.081 305 V CB -0.654 31.205 31.823 0.060 0.000 0.686 305 V HN 0.795 nan 8.190 nan 0.000 0.468 306 G N 0.552 109.390 108.800 0.062 0.000 3.440 306 G HA2 0.031 3.993 3.960 0.002 0.000 0.263 306 G HA3 0.031 3.993 3.960 0.002 0.000 0.263 306 G C 1.362 176.282 174.900 0.034 0.000 1.236 306 G CA 0.012 45.170 45.100 0.096 0.000 0.927 306 G HN 0.607 nan 8.290 nan 0.000 0.530 307 R N -0.347 120.132 120.500 -0.036 0.000 2.241 307 R HA 0.000 4.341 4.340 0.002 0.000 0.224 307 R C 0.929 177.223 176.300 -0.010 0.000 1.101 307 R CA 1.099 57.136 56.100 -0.106 0.000 0.995 307 R CB -0.170 30.039 30.300 -0.152 0.000 0.870 307 R HN 0.130 nan 8.270 nan 0.000 0.463 308 N N 0.787 119.487 118.700 -0.001 0.000 2.280 308 N HA 0.061 4.802 4.740 0.002 0.000 0.192 308 N C -0.419 175.027 175.510 -0.105 0.000 1.109 308 N CA 0.165 53.207 53.050 -0.014 0.000 0.855 308 N CB 0.989 39.468 38.487 -0.013 0.000 0.974 308 N HN -0.010 nan 8.380 nan 0.000 0.482 309 V N 3.152 123.018 119.914 -0.081 0.000 2.341 309 V HA 0.035 4.156 4.120 0.002 0.000 0.248 309 V C 1.010 176.964 176.094 -0.233 0.000 1.107 309 V CA -0.265 61.963 62.300 -0.119 0.000 1.069 309 V CB -0.711 31.107 31.823 -0.007 0.000 1.177 309 V HN 0.214 nan 8.190 nan 0.000 0.492 310 T N 3.640 117.930 114.554 -0.440 0.000 2.766 310 T HA 0.218 4.569 4.350 0.002 0.000 0.295 310 T C -1.483 173.037 174.700 -0.299 0.000 1.024 310 T CA -1.491 60.252 62.100 -0.595 0.000 1.018 310 T CB 0.851 69.386 68.868 -0.556 0.000 1.002 310 T HN 0.338 nan 8.240 nan 0.000 0.532 311 P HA -0.074 nan 4.420 nan 0.000 0.216 311 P C 1.673 178.844 177.300 -0.215 0.000 1.150 311 P CA 0.370 63.392 63.100 -0.130 0.000 0.843 311 P CB -0.079 31.577 31.700 -0.073 0.000 0.787 312 L N 0.140 121.171 121.223 -0.320 0.000 1.994 312 L HA -0.154 4.187 4.340 0.002 0.000 0.208 312 L C 2.003 178.349 176.870 -0.875 0.000 1.071 312 L CA 2.070 56.584 54.840 -0.543 0.000 0.745 312 L CB -1.063 40.663 42.059 -0.555 0.000 0.892 312 L HN -0.198 nan 8.230 nan 0.000 0.431 313 K N -0.814 119.174 120.400 -0.687 0.000 2.147 313 K HA -0.221 4.100 4.320 0.002 0.000 0.205 313 K C 2.223 178.661 176.600 -0.271 0.000 1.049 313 K CA 1.464 57.452 56.287 -0.498 0.000 0.936 313 K CB -0.208 32.127 32.500 -0.273 0.000 0.722 313 K HN 0.236 nan 8.250 nan 0.000 0.446 314 R N 1.744 122.107 120.500 -0.228 0.000 2.075 314 R HA -0.166 4.175 4.340 0.002 0.000 0.232 314 R C 1.838 178.084 176.300 -0.091 0.000 1.126 314 R CA 2.067 58.085 56.100 -0.136 0.000 0.963 314 R CB -0.545 29.749 30.300 -0.010 0.000 0.858 314 R HN 0.129 nan 8.270 nan 0.000 0.435 315 D N -0.265 120.071 120.400 -0.106 0.000 2.103 315 D HA -0.220 4.421 4.640 0.002 0.000 0.190 315 D C 1.596 177.962 176.300 0.111 0.000 0.997 315 D CA 1.604 55.589 54.000 -0.026 0.000 0.833 315 D CB -0.262 40.498 40.800 -0.068 0.000 0.961 315 D HN 0.239 nan 8.370 nan 0.000 0.447 316 F N 0.275 120.207 119.950 -0.030 0.000 2.120 316 F HA -0.092 4.436 4.527 0.002 0.000 0.300 316 F C 2.360 178.186 175.800 0.044 0.000 1.095 316 F CA 0.632 58.636 58.000 0.007 0.000 1.249 316 F CB -1.454 37.554 39.000 0.013 0.000 0.995 316 F HN 0.114 nan 8.300 nan 0.000 0.480 317 L N 0.639 121.956 121.223 0.158 0.000 1.994 317 L HA -0.158 4.183 4.340 0.002 0.000 0.208 317 L C 2.600 179.517 176.870 0.078 0.000 1.071 317 L CA 1.842 56.700 54.840 0.032 0.000 0.745 317 L CB -0.888 40.998 42.059 -0.289 0.000 0.892 317 L HN 0.087 nan 8.230 nan 0.000 0.431 318 R N -0.636 119.881 120.500 0.028 0.000 2.091 318 R HA -0.180 4.161 4.340 0.002 0.000 0.238 318 R C 2.457 178.813 176.300 0.093 0.000 1.136 318 R CA 1.687 57.823 56.100 0.059 0.000 0.959 318 R CB -0.192 30.137 30.300 0.048 0.000 0.856 318 R HN 0.384 nan 8.270 nan 0.000 0.437 319 R N -0.857 119.692 120.500 0.082 0.000 2.073 319 R HA -0.117 4.224 4.340 0.002 0.000 0.234 319 R C 2.415 178.723 176.300 0.014 0.000 1.134 319 R CA 1.590 57.703 56.100 0.022 0.000 0.952 319 R CB -0.456 29.822 30.300 -0.036 0.000 0.850 319 R HN 0.430 nan 8.270 nan 0.000 0.433 320 H N 0.598 119.753 119.070 0.141 0.000 2.387 320 H HA -0.081 4.476 4.556 0.002 0.000 0.299 320 H C 2.239 177.830 175.328 0.437 0.000 1.090 320 H CA 1.286 57.477 56.048 0.238 0.000 1.332 320 H CB -0.060 29.771 29.762 0.114 0.000 1.386 320 H HN 0.167 nan 8.280 nan 0.000 0.516 321 L N 0.561 122.063 121.223 0.466 0.000 2.017 321 L HA -0.187 4.154 4.340 0.002 0.000 0.208 321 L C 2.535 179.522 176.870 0.195 0.000 1.073 321 L CA 1.298 56.338 54.840 0.333 0.000 0.745 321 L CB -0.324 41.879 42.059 0.241 0.000 0.894 321 L HN 0.257 nan 8.230 nan 0.000 0.432 322 E N -0.001 120.290 120.200 0.153 0.000 2.038 322 E HA -0.290 4.061 4.350 0.002 0.000 0.195 322 E C 2.215 178.883 176.600 0.113 0.000 1.000 322 E CA 1.469 57.938 56.400 0.114 0.000 0.803 322 E CB -0.021 29.730 29.700 0.085 0.000 0.750 322 E HN 0.280 nan 8.360 nan 0.000 0.448 323 K N 0.174 120.647 120.400 0.122 0.000 2.147 323 K HA -0.096 4.226 4.320 0.002 0.000 0.205 323 K C 1.977 178.666 176.600 0.149 0.000 1.049 323 K CA 0.935 57.291 56.287 0.116 0.000 0.936 323 K CB -0.042 32.510 32.500 0.086 0.000 0.722 323 K HN 0.088 nan 8.250 nan 0.000 0.446 324 A N 1.081 124.017 122.820 0.194 0.000 1.972 324 A HA -0.182 4.139 4.320 0.002 0.000 0.219 324 A C 1.912 179.485 177.584 -0.018 0.000 1.169 324 A CA 1.305 53.382 52.037 0.066 0.000 0.635 324 A CB -0.373 18.495 19.000 -0.219 0.000 0.810 324 A HN 0.265 nan 8.150 nan 0.000 0.446 325 R N 0.005 120.520 120.500 0.025 0.000 2.083 325 R HA -0.132 4.209 4.340 0.002 0.000 0.237 325 R C 1.382 177.700 176.300 0.030 0.000 1.137 325 R CA 1.634 57.753 56.100 0.032 0.000 0.951 325 R CB -0.382 29.962 30.300 0.073 0.000 0.851 325 R HN 0.572 nan 8.270 nan 0.000 0.434 326 D N -0.682 119.744 120.400 0.042 0.000 2.194 326 D HA -0.088 4.553 4.640 0.002 0.000 0.204 326 D C 1.690 178.006 176.300 0.028 0.000 0.964 326 D CA 1.555 55.576 54.000 0.035 0.000 0.846 326 D CB -0.148 40.675 40.800 0.040 0.000 0.962 326 D HN 0.335 nan 8.370 nan 0.000 0.490 327 T N -2.304 112.271 114.554 0.034 0.000 3.105 327 T HA 0.461 4.812 4.350 0.002 0.000 0.253 327 T C 0.994 175.701 174.700 0.011 0.000 1.047 327 T CA 0.355 62.474 62.100 0.032 0.000 0.944 327 T CB -0.025 68.882 68.868 0.066 0.000 1.016 327 T HN 0.175 nan 8.240 nan 0.000 0.544 328 A N 1.509 124.322 122.820 -0.012 0.000 2.415 328 A HA -0.090 4.231 4.320 0.002 0.000 0.292 328 A C 0.933 178.476 177.584 -0.068 0.000 1.452 328 A CA 0.785 52.796 52.037 -0.044 0.000 0.750 328 A CB -2.684 16.297 19.000 -0.032 0.000 1.099 328 A HN 1.347 nan 8.150 nan 0.000 0.391 329 L N -1.911 119.241 121.223 -0.118 0.000 3.601 329 L HA -0.270 4.071 4.340 0.002 0.000 0.469 329 L C 0.993 177.937 176.870 0.122 0.000 1.294 329 L CA 0.564 55.319 54.840 -0.141 0.000 0.829 329 L CB -1.590 40.316 42.059 -0.254 0.000 1.628 329 L HN 1.066 nan 8.230 nan 0.000 0.868 330 L N -1.557 119.760 121.223 0.156 0.000 4.001 330 L HA -0.315 4.026 4.340 0.002 0.000 0.413 330 L C 1.525 178.412 176.870 0.029 0.000 1.185 330 L CA 1.222 56.129 54.840 0.113 0.000 0.963 330 L CB -1.513 40.627 42.059 0.137 0.000 1.976 330 L HN 0.798 nan 8.230 nan 0.000 0.939 331 T N -4.637 109.917 114.554 0.000 0.000 2.990 331 T HA 0.347 4.698 4.350 0.002 0.000 0.250 331 T C 0.664 175.347 174.700 -0.027 0.000 1.041 331 T CA -0.141 61.937 62.100 -0.036 0.000 1.010 331 T CB 0.218 69.046 68.868 -0.066 0.000 1.003 331 T HN 0.256 nan 8.240 nan 0.000 0.499 332 I N 2.857 123.420 120.570 -0.012 0.000 2.322 332 I HA 0.346 4.517 4.170 0.002 0.000 0.292 332 I C 0.621 176.736 176.117 -0.003 0.000 1.060 332 I CA -0.787 60.508 61.300 -0.008 0.000 1.309 332 I CB 1.258 39.257 38.000 -0.003 0.000 1.415 332 I HN 0.013 nan 8.210 nan 0.000 0.492 333 V N 0.000 119.909 119.914 -0.009 0.000 2.409 333 V HA 0.000 4.121 4.120 0.002 0.000 0.244 333 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 333 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556