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 2q0g_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSX XXXXRHVDAT 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 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 0.000 177.307 177.300 0.011 0.000 1.155 3 P CA 0.000 63.106 63.100 0.011 0.000 0.800 3 P CB 0.000 31.704 31.700 0.006 0.000 0.726 4 S N -0.372 115.333 115.700 0.008 0.000 2.603 4 S HA 0.345 4.816 4.470 0.001 0.000 0.268 4 S C -1.741 172.864 174.600 0.008 0.000 1.317 4 S CA -0.616 57.589 58.200 0.008 0.000 1.012 4 S CB 0.477 63.680 63.200 0.005 0.000 0.926 4 S HN 0.204 nan 8.310 nan 0.000 0.539 5 P HA -0.211 nan 4.420 nan 0.000 0.218 5 P C 1.550 178.851 177.300 0.001 0.000 1.154 5 P CA 2.292 65.399 63.100 0.012 0.000 0.872 5 P CB -0.262 31.449 31.700 0.017 0.000 0.790 6 A N -1.024 121.795 122.820 -0.001 0.000 1.873 6 A HA -0.142 4.179 4.320 0.001 0.000 0.215 6 A C 2.344 179.921 177.584 -0.012 0.000 1.186 6 A CA 1.790 53.822 52.037 -0.009 0.000 0.616 6 A CB -1.589 17.406 19.000 -0.008 0.000 0.823 6 A HN 0.033 nan 8.150 nan 0.000 0.442 7 V N -0.199 119.710 119.914 -0.008 0.000 2.287 7 V HA -0.259 3.862 4.120 0.001 0.000 0.248 7 V C 2.583 178.669 176.094 -0.014 0.000 1.053 7 V CA 2.099 64.393 62.300 -0.010 0.000 1.027 7 V CB -0.981 30.838 31.823 -0.006 0.000 0.646 7 V HN 0.367 nan 8.190 nan 0.000 0.447 8 V N 1.009 120.916 119.914 -0.011 0.000 2.255 8 V HA -0.225 3.896 4.120 0.001 0.000 0.247 8 V C 2.684 178.765 176.094 -0.021 0.000 1.051 8 V CA 2.379 64.669 62.300 -0.015 0.000 1.018 8 V CB -1.550 30.267 31.823 -0.011 0.000 0.641 8 V HN 0.618 nan 8.190 nan 0.000 0.445 9 G N -0.808 107.979 108.800 -0.022 0.000 2.450 9 G HA2 -0.303 3.658 3.960 0.001 0.000 0.220 9 G HA3 -0.303 3.658 3.960 0.001 0.000 0.220 9 G C 1.748 176.620 174.900 -0.048 0.000 1.130 9 G CA 0.984 46.063 45.100 -0.035 0.000 0.760 9 G HN 0.446 nan 8.290 nan 0.000 0.557 10 R N 0.193 120.669 120.500 -0.039 0.000 2.093 10 R HA 0.017 4.358 4.340 0.001 0.000 0.224 10 R C 2.807 179.084 176.300 -0.039 0.000 1.101 10 R CA 1.339 57.414 56.100 -0.042 0.000 0.979 10 R CB -0.089 30.192 30.300 -0.032 0.000 0.877 10 R HN 0.341 nan 8.270 nan 0.000 0.441 11 S N 0.872 116.552 115.700 -0.033 0.000 2.368 11 S HA -0.112 4.359 4.470 0.001 0.000 0.225 11 S C 1.847 176.421 174.600 -0.043 0.000 1.030 11 S CA 1.048 59.226 58.200 -0.036 0.000 0.999 11 S CB -0.192 62.989 63.200 -0.033 0.000 0.844 11 S HN 0.251 nan 8.310 nan 0.000 0.459 12 L N 1.045 122.251 121.223 -0.029 0.000 2.056 12 L HA -0.055 4.285 4.340 0.001 0.000 0.207 12 L C 2.352 179.254 176.870 0.053 0.000 1.078 12 L CA 0.810 55.655 54.840 0.007 0.000 0.749 12 L CB -0.577 41.511 42.059 0.048 0.000 0.901 12 L HN 0.185 nan 8.230 nan 0.000 0.433 13 V N -0.017 119.885 119.914 -0.020 0.000 2.515 13 V HA -0.246 3.875 4.120 0.001 0.000 0.250 13 V C 2.160 178.239 176.094 -0.024 0.000 1.058 13 V CA 1.570 63.829 62.300 -0.069 0.000 1.064 13 V CB -0.621 31.109 31.823 -0.154 0.000 0.675 13 V HN 0.500 nan 8.190 nan 0.000 0.461 14 N N 0.581 119.261 118.700 -0.032 0.000 2.270 14 N HA -0.118 4.623 4.740 0.001 0.000 0.181 14 N C 2.103 177.588 175.510 -0.042 0.000 1.016 14 N CA 1.623 54.655 53.050 -0.030 0.000 0.870 14 N CB -0.091 38.376 38.487 -0.035 0.000 0.979 14 N HN 0.626 nan 8.380 nan 0.000 0.431 15 S N -0.246 115.394 115.700 -0.099 0.000 2.474 15 S HA -0.017 4.453 4.470 0.001 0.000 0.235 15 S C 1.354 175.784 174.600 -0.283 0.000 0.997 15 S CA 0.643 58.712 58.200 -0.217 0.000 0.949 15 S CB -0.482 62.515 63.200 -0.337 0.000 0.766 15 S HN 0.253 nan 8.310 nan 0.000 0.517 16 F N 1.909 121.846 119.950 -0.022 0.000 2.678 16 F HA 0.361 4.889 4.527 0.001 0.000 0.305 16 F C 1.998 177.866 175.800 0.113 0.000 1.090 16 F CA -0.386 57.650 58.000 0.061 0.000 1.272 16 F CB 0.345 39.336 39.000 -0.015 0.000 1.060 16 F HN 0.262 nan 8.300 nan 0.000 0.576 17 K N 0.291 120.797 120.400 0.176 0.000 2.296 17 K HA -0.130 4.191 4.320 0.001 0.000 0.200 17 K C 1.759 178.433 176.600 0.123 0.000 1.048 17 K CA 0.977 57.335 56.287 0.118 0.000 0.966 17 K CB -0.236 32.290 32.500 0.043 0.000 0.754 17 K HN 0.312 nan 8.250 nan 0.000 0.466 18 Q N 0.372 120.251 119.800 0.131 0.000 2.123 18 Q HA -0.133 4.207 4.340 0.001 0.000 0.199 18 Q C 1.818 177.922 176.000 0.173 0.000 0.966 18 Q CA 1.121 56.992 55.803 0.115 0.000 0.845 18 Q CB -0.122 28.665 28.738 0.083 0.000 0.907 18 Q HN 0.492 nan 8.270 nan 0.000 0.439 19 F N 0.853 120.882 119.950 0.131 0.000 2.186 19 F HA -0.046 4.482 4.527 0.001 0.000 0.299 19 F C 0.382 176.281 175.800 0.164 0.000 1.090 19 F CA 0.372 58.480 58.000 0.180 0.000 1.307 19 F CB 0.262 39.475 39.000 0.355 0.000 1.019 19 F HN -0.208 nan 8.300 nan 0.000 0.489 20 V N 2.791 122.741 119.914 0.060 0.000 2.439 20 V HA 0.370 4.491 4.120 0.001 0.000 0.271 20 V C -0.038 176.019 176.094 -0.063 0.000 1.040 20 V CA 0.374 62.644 62.300 -0.051 0.000 1.002 20 V CB -0.411 31.492 31.823 0.134 0.000 1.000 20 V HN 0.478 nan 8.190 nan 0.000 0.477 28 H N -0.292 118.752 119.070 -0.043 0.000 2.544 28 H HA 0.083 4.640 4.556 0.002 0.000 0.269 28 H C 1.719 177.019 175.328 -0.047 0.000 0.970 28 H CA 0.659 56.693 56.048 -0.024 0.000 1.219 28 H CB 0.772 30.542 29.762 0.013 0.000 1.421 28 H HN -0.081 nan 8.280 nan 0.000 0.555 29 V N 0.881 120.796 119.914 0.002 0.000 2.469 29 V HA -0.268 3.853 4.120 0.001 0.000 0.251 29 V C 1.566 177.694 176.094 0.057 0.000 1.064 29 V CA 1.825 64.088 62.300 -0.063 0.000 1.066 29 V CB -0.349 31.372 31.823 -0.170 0.000 0.667 29 V HN 0.473 nan 8.190 nan 0.000 0.461 30 D N 1.168 121.598 120.400 0.050 0.000 2.116 30 D HA -0.193 4.447 4.640 0.001 0.000 0.193 30 D C 2.229 178.602 176.300 0.122 0.000 0.998 30 D CA 1.878 55.921 54.000 0.072 0.000 0.836 30 D CB -0.518 40.304 40.800 0.037 0.000 0.951 30 D HN 0.475 nan 8.370 nan 0.000 0.449 31 A N 0.036 122.915 122.820 0.098 0.000 1.972 31 A HA -0.164 4.157 4.320 0.001 0.000 0.219 31 A C 2.288 179.917 177.584 0.074 0.000 1.169 31 A CA 2.103 54.189 52.037 0.082 0.000 0.635 31 A CB -0.754 18.284 19.000 0.063 0.000 0.810 31 A HN 0.277 nan 8.150 nan 0.000 0.446 32 T N -1.880 112.719 114.554 0.075 0.000 2.735 32 T HA -0.090 4.261 4.350 0.001 0.000 0.256 32 T C 1.758 176.412 174.700 -0.076 0.000 1.042 32 T CA 1.262 63.380 62.100 0.031 0.000 1.147 32 T CB -0.566 68.345 68.868 0.071 0.000 0.865 32 T HN 0.467 nan 8.240 nan 0.000 0.421 33 Y N 2.596 122.850 120.300 -0.076 0.000 2.029 33 Y HA -0.345 4.205 4.550 0.002 0.000 0.269 33 Y C 2.585 178.356 175.900 -0.214 0.000 1.201 33 Y CA 1.783 59.779 58.100 -0.172 0.000 1.115 33 Y CB -0.253 38.214 38.460 0.011 0.000 0.945 33 Y HN 0.033 nan 8.280 nan 0.000 0.497 34 R N -0.307 120.201 120.500 0.013 0.000 2.083 34 R HA -0.198 4.143 4.340 0.001 0.000 0.237 34 R C 2.403 178.641 176.300 -0.103 0.000 1.137 34 R CA 1.866 57.939 56.100 -0.044 0.000 0.951 34 R CB -0.787 29.546 30.300 0.055 0.000 0.851 34 R HN 0.409 nan 8.270 nan 0.000 0.434 35 L N 0.460 121.654 121.223 -0.047 0.000 2.043 35 L HA -0.228 4.113 4.340 0.001 0.000 0.212 35 L C 2.389 179.222 176.870 -0.062 0.000 1.075 35 L CA 1.203 56.054 54.840 0.018 0.000 0.752 35 L CB -0.414 41.735 42.059 0.151 0.000 0.891 35 L HN 0.068 nan 8.230 nan 0.000 0.432 36 V N -0.816 118.925 119.914 -0.287 0.000 2.548 36 V HA -0.234 3.886 4.120 0.001 0.000 0.249 36 V C 2.177 178.054 176.094 -0.362 0.000 1.055 36 V CA 1.178 63.228 62.300 -0.417 0.000 1.065 36 V CB -0.281 30.961 31.823 -0.968 0.000 0.681 36 V HN 0.298 nan 8.190 nan 0.000 0.462 37 L N -0.008 120.966 121.223 -0.415 0.000 2.179 37 L HA -0.019 4.321 4.340 0.001 0.000 0.208 37 L C 2.046 178.815 176.870 -0.168 0.000 1.096 37 L CA 1.651 56.290 54.840 -0.335 0.000 0.779 37 L CB -0.833 40.972 42.059 -0.424 0.000 0.922 37 L HN 0.243 nan 8.230 nan 0.000 0.443 38 D N -0.902 119.425 120.400 -0.122 0.000 2.172 38 D HA -0.241 4.400 4.640 0.001 0.000 0.196 38 D C 2.211 178.482 176.300 -0.048 0.000 0.999 38 D CA 1.743 55.706 54.000 -0.061 0.000 0.856 38 D CB -0.093 40.690 40.800 -0.028 0.000 0.934 38 D HN 0.432 nan 8.370 nan 0.000 0.453 39 C N -0.306 118.965 119.300 -0.049 0.000 2.500 39 C HA -0.011 4.449 4.460 0.001 0.000 0.279 39 C C 2.912 177.881 174.990 -0.035 0.000 1.288 39 C CA -0.063 58.942 59.018 -0.021 0.000 1.710 39 C CB -0.695 27.055 27.740 0.017 0.000 2.052 39 C HN 0.171 nan 8.230 nan 0.000 0.488 40 V N 1.715 121.587 119.914 -0.070 0.000 2.427 40 V HA -0.169 3.952 4.120 0.001 0.000 0.248 40 V C 2.699 178.773 176.094 -0.034 0.000 1.051 40 V CA 2.111 64.378 62.300 -0.056 0.000 1.048 40 V CB -1.330 30.441 31.823 -0.087 0.000 0.666 40 V HN 0.574 nan 8.190 nan 0.000 0.456 41 A N 0.083 122.876 122.820 -0.045 0.000 2.019 41 A HA -0.044 4.277 4.320 0.001 0.000 0.219 41 A C 2.326 179.900 177.584 -0.017 0.000 1.164 41 A CA 1.834 53.855 52.037 -0.027 0.000 0.644 41 A CB -0.537 18.443 19.000 -0.034 0.000 0.805 41 A HN 0.579 nan 8.150 nan 0.000 0.449 42 A N -0.931 121.878 122.820 -0.019 0.000 2.067 42 A HA 0.235 4.556 4.320 0.001 0.000 0.217 42 A C 2.055 179.637 177.584 -0.004 0.000 1.156 42 A CA 1.358 53.387 52.037 -0.013 0.000 0.683 42 A CB -0.336 18.654 19.000 -0.017 0.000 0.808 42 A HN 0.299 nan 8.150 nan 0.000 0.455 43 V N -0.170 119.744 119.914 -0.000 0.000 2.326 43 V HA 0.045 4.166 4.120 0.001 0.000 0.238 43 V C 0.469 176.574 176.094 0.017 0.000 1.038 43 V CA 1.615 63.921 62.300 0.010 0.000 1.032 43 V CB -0.197 31.634 31.823 0.013 0.000 0.675 43 V HN 0.625 nan 8.190 nan 0.000 0.467 44 D N -0.581 119.831 120.400 0.021 0.000 2.616 44 D HA 0.269 4.910 4.640 0.001 0.000 0.238 44 D C -2.361 173.953 176.300 0.023 0.000 1.354 44 D CA -1.852 52.165 54.000 0.029 0.000 0.970 44 D CB 2.147 42.977 40.800 0.050 0.000 1.369 44 D HN 0.044 nan 8.370 nan 0.000 0.585 45 P HA 0.006 nan 4.420 nan 0.000 0.237 45 P C 0.979 178.290 177.300 0.019 0.000 1.178 45 P CA 0.043 63.150 63.100 0.010 0.000 0.766 45 P CB 0.419 32.123 31.700 0.006 0.000 0.876 46 L N -1.412 119.829 121.223 0.029 0.000 2.611 46 L HA 0.223 4.564 4.340 0.001 0.000 0.229 46 L C 1.098 178.000 176.870 0.054 0.000 1.137 46 L CA 0.388 55.249 54.840 0.037 0.000 0.901 46 L CB -0.994 41.085 42.059 0.033 0.000 1.098 46 L HN 0.021 nan 8.230 nan 0.000 0.456 47 M N 0.177 119.811 119.600 0.057 0.000 2.157 47 M HA 0.254 4.735 4.480 0.001 0.000 0.354 47 M C 0.085 176.439 176.300 0.090 0.000 1.170 47 M CA -0.522 54.828 55.300 0.083 0.000 1.060 47 M CB 1.327 33.975 32.600 0.080 0.000 1.615 47 M HN -0.100 nan 8.290 nan 0.000 0.460 48 R N 1.993 122.580 120.500 0.145 0.000 2.490 48 R HA 0.459 4.800 4.340 0.001 0.000 0.280 48 R C -0.839 175.597 176.300 0.228 0.000 1.077 48 R CA -0.275 55.951 56.100 0.211 0.000 1.065 48 R CB 0.309 30.827 30.300 0.365 0.000 1.003 48 R HN 0.505 nan 8.270 nan 0.000 0.470 49 L N 3.451 124.782 121.223 0.180 0.000 2.333 49 L HA 0.445 4.785 4.340 0.001 0.000 0.280 49 L C -1.580 175.497 176.870 0.345 0.000 1.004 49 L CA -0.351 54.596 54.840 0.178 0.000 0.820 49 L CB 0.756 42.716 42.059 -0.164 0.000 1.247 49 L HN 0.509 nan 8.230 nan 0.000 0.416 50 Y N 2.397 122.890 120.300 0.321 0.000 2.376 50 Y HA 0.529 5.080 4.550 0.001 0.000 0.340 50 Y C 0.282 176.434 175.900 0.420 0.000 0.965 50 Y CA -0.569 57.729 58.100 0.330 0.000 1.078 50 Y CB 2.278 40.853 38.460 0.193 0.000 1.193 50 Y HN 0.525 nan 8.280 nan 0.000 0.452 51 T N 5.503 120.312 114.554 0.426 0.000 2.889 51 T HA 0.517 4.868 4.350 0.001 0.000 0.291 51 T C -0.668 174.209 174.700 0.294 0.000 0.995 51 T CA -0.228 62.007 62.100 0.224 0.000 1.092 51 T CB 0.258 69.151 68.868 0.042 0.000 0.954 51 T HN 0.484 nan 8.240 nan 0.000 0.506 52 F N -0.808 119.114 119.950 -0.047 0.000 3.049 52 F HA 0.891 5.419 4.527 0.001 0.000 0.329 52 F C 0.385 176.144 175.800 -0.070 0.000 1.208 52 F CA -0.421 57.557 58.000 -0.036 0.000 0.956 52 F CB 0.578 39.569 39.000 -0.016 0.000 1.469 52 F HN 0.994 nan 8.300 nan 0.000 0.516 53 G N 0.548 109.335 108.800 -0.022 0.000 2.548 53 G HA2 0.029 3.989 3.960 0.001 0.000 0.208 53 G HA3 0.029 3.989 3.960 0.001 0.000 0.208 53 G C 0.482 175.353 174.900 -0.049 0.000 1.308 53 G CA 0.563 45.585 45.100 -0.130 0.000 0.924 53 G HN 1.882 nan 8.290 nan 0.000 0.540 54 S N -1.496 114.173 115.700 -0.052 0.000 2.423 54 S HA -0.056 4.415 4.470 0.001 0.000 0.231 54 S C 2.334 176.948 174.600 0.023 0.000 1.014 54 S CA 2.560 60.715 58.200 -0.075 0.000 0.965 54 S CB -0.433 62.808 63.200 0.068 0.000 0.785 54 S HN 1.927 nan 8.310 nan 0.000 0.495 55 T N 1.004 115.594 114.554 0.061 0.000 2.833 55 T HA -0.028 4.323 4.350 0.001 0.000 0.269 55 T C 1.562 176.300 174.700 0.062 0.000 1.054 55 T CA 1.560 63.729 62.100 0.115 0.000 1.135 55 T CB -0.496 68.449 68.868 0.128 0.000 0.869 55 T HN 0.319 nan 8.240 nan 0.000 0.466 56 V N 0.458 120.385 119.914 0.022 0.000 2.599 56 V HA 0.029 4.150 4.120 0.001 0.000 0.245 56 V C 2.689 178.806 176.094 0.037 0.000 1.046 56 V CA 0.865 63.187 62.300 0.035 0.000 1.065 56 V CB -0.204 31.654 31.823 0.057 0.000 0.703 56 V HN 0.324 nan 8.190 nan 0.000 0.464 57 V N -0.463 119.445 119.914 -0.011 0.000 2.255 57 V HA -0.277 3.844 4.120 0.001 0.000 0.247 57 V C 2.284 178.352 176.094 -0.043 0.000 1.051 57 V CA 2.307 64.587 62.300 -0.032 0.000 1.018 57 V CB -0.723 30.977 31.823 -0.205 0.000 0.641 57 V HN 0.527 nan 8.190 nan 0.000 0.445 58 Y N 0.469 120.772 120.300 0.005 0.000 2.286 58 Y HA 0.295 4.845 4.550 0.001 0.000 0.293 58 Y C 2.175 178.010 175.900 -0.109 0.000 1.124 58 Y CA 0.506 58.532 58.100 -0.123 0.000 1.178 58 Y CB -0.831 37.528 38.460 -0.168 0.000 1.010 58 Y HN 0.366 nan 8.280 nan 0.000 0.536 59 G N 0.187 109.037 108.800 0.083 0.000 2.143 59 G HA2 -0.179 3.782 3.960 0.001 0.000 0.248 59 G HA3 -0.179 3.782 3.960 0.001 0.000 0.248 59 G C -0.121 174.754 174.900 -0.041 0.000 0.991 59 G CA 0.316 45.415 45.100 -0.000 0.000 0.689 59 G HN 0.684 nan 8.290 nan 0.000 0.522 60 V N -3.341 116.612 119.914 0.066 0.000 2.925 60 V HA 0.845 4.966 4.120 0.001 0.000 0.311 60 V C -0.502 175.718 176.094 0.210 0.000 1.104 60 V CA -1.363 61.005 62.300 0.114 0.000 0.954 60 V CB 2.117 33.937 31.823 -0.005 0.000 1.022 60 V HN 0.605 nan 8.190 nan 0.000 0.427 61 H N 1.831 120.965 119.070 0.107 0.000 2.581 61 H HA 0.581 5.138 4.556 0.001 0.000 0.308 61 H C 0.147 175.535 175.328 0.100 0.000 1.040 61 H CA 0.305 56.408 56.048 0.092 0.000 1.231 61 H CB 1.187 30.995 29.762 0.076 0.000 1.396 61 H HN 0.988 nan 8.280 nan 0.000 0.467 62 E N 2.579 122.656 120.200 -0.205 0.000 4.517 62 E HA 0.167 4.518 4.350 0.001 0.000 0.408 62 E C -0.365 176.221 176.600 -0.023 0.000 1.456 62 E CA -0.529 55.885 56.400 0.025 0.000 2.449 62 E CB 0.567 30.305 29.700 0.064 0.000 1.556 62 E HN 0.264 nan 8.360 nan 0.000 0.781 63 K N -0.419 120.035 120.400 0.091 0.000 2.559 63 K HA 0.278 4.599 4.320 0.001 0.000 0.249 63 K C -0.823 175.790 176.600 0.021 0.000 0.958 63 K CA 0.284 56.612 56.287 0.068 0.000 0.901 63 K CB 1.007 33.610 32.500 0.171 0.000 1.124 63 K HN 0.717 nan 8.250 nan 0.000 0.437 64 G N 2.159 110.951 108.800 -0.012 0.000 2.142 64 G HA2 -0.234 3.727 3.960 0.001 0.000 0.225 64 G HA3 -0.234 3.727 3.960 0.001 0.000 0.225 64 G C -0.253 174.627 174.900 -0.033 0.000 1.015 64 G CA 0.541 45.630 45.100 -0.018 0.000 0.716 64 G HN 0.562 nan 8.290 nan 0.000 0.508 65 S N 0.640 116.296 115.700 -0.072 0.000 2.530 65 S HA 0.572 5.043 4.470 0.001 0.000 0.322 65 S C 0.304 174.871 174.600 -0.055 0.000 1.085 65 S CA 0.199 58.343 58.200 -0.094 0.000 1.096 65 S CB 1.146 64.244 63.200 -0.170 0.000 0.988 65 S HN 0.597 nan 8.310 nan 0.000 0.466 66 D N 3.153 123.565 120.400 0.020 0.000 2.447 66 D HA 0.457 5.097 4.640 0.001 0.000 0.265 66 D C -0.083 176.287 176.300 0.116 0.000 1.250 66 D CA -0.551 53.501 54.000 0.087 0.000 1.046 66 D CB 0.266 41.089 40.800 0.037 0.000 1.095 66 D HN 0.326 nan 8.370 nan 0.000 0.555 67 V N -0.647 119.300 119.914 0.055 0.000 2.769 67 V HA 0.361 4.482 4.120 0.001 0.000 0.312 67 V C -0.501 175.353 176.094 -0.399 0.000 1.061 67 V CA -0.952 61.213 62.300 -0.225 0.000 0.931 67 V CB 1.862 33.431 31.823 -0.422 0.000 1.010 67 V HN 0.504 nan 8.190 nan 0.000 0.433 68 D N 2.372 122.369 120.400 -0.671 0.000 2.278 68 D HA 0.593 5.234 4.640 0.001 0.000 0.245 68 D C -1.149 174.677 176.300 -0.789 0.000 1.052 68 D CA 0.062 53.619 54.000 -0.738 0.000 0.834 68 D CB 2.267 42.310 40.800 -1.260 0.000 1.194 68 D HN 0.296 nan 8.370 nan 0.000 0.481 69 F N 0.438 120.356 119.950 -0.054 0.000 2.561 69 F HA 0.489 5.016 4.527 0.001 0.000 0.321 69 F C 0.117 176.138 175.800 0.367 0.000 1.065 69 F CA -1.160 56.934 58.000 0.156 0.000 0.934 69 F CB 2.090 41.114 39.000 0.041 0.000 1.215 69 F HN -0.027 nan 8.300 nan 0.000 0.471 70 V N 2.767 123.031 119.914 0.583 0.000 2.735 70 V HA 0.633 4.754 4.120 0.001 0.000 0.310 70 V C -1.473 174.773 176.094 0.253 0.000 1.061 70 V CA -0.786 61.726 62.300 0.353 0.000 0.913 70 V CB 2.224 34.160 31.823 0.188 0.000 1.005 70 V HN 0.564 nan 8.190 nan 0.000 0.428 71 V N 7.688 127.687 119.914 0.141 0.000 2.465 71 V HA 0.575 4.695 4.120 0.001 0.000 0.279 71 V C -0.282 175.904 176.094 0.152 0.000 1.045 71 V CA -0.137 62.230 62.300 0.111 0.000 0.938 71 V CB 1.342 33.175 31.823 0.017 0.000 0.986 71 V HN 0.757 nan 8.190 nan 0.000 0.467 72 L N 5.256 126.599 121.223 0.200 0.000 2.445 72 L HA 0.517 4.858 4.340 0.001 0.000 0.262 72 L C -0.155 176.820 176.870 0.176 0.000 0.974 72 L CA -0.601 54.357 54.840 0.196 0.000 0.822 72 L CB 2.421 44.518 42.059 0.063 0.000 1.339 72 L HN 0.540 nan 8.230 nan 0.000 0.409 73 N N 1.388 120.164 118.700 0.126 0.000 2.503 73 N HA 0.087 4.827 4.740 0.001 0.000 0.267 73 N C 0.670 176.202 175.510 0.037 0.000 1.214 73 N CA -0.396 52.688 53.050 0.056 0.000 0.959 73 N CB 1.428 39.890 38.487 -0.041 0.000 1.142 73 N HN 0.565 nan 8.380 nan 0.000 0.455 74 K N 0.385 120.808 120.400 0.039 0.000 2.059 74 K HA -0.239 4.082 4.320 0.001 0.000 0.212 74 K C 1.568 178.171 176.600 0.005 0.000 1.050 74 K CA 2.185 58.492 56.287 0.034 0.000 0.927 74 K CB -0.255 32.262 32.500 0.029 0.000 0.714 74 K HN 0.745 nan 8.250 nan 0.000 0.447 75 T N -1.412 113.132 114.554 -0.017 0.000 3.055 75 T HA -0.032 4.319 4.350 0.001 0.000 0.265 75 T C 1.240 175.911 174.700 -0.049 0.000 1.111 75 T CA 0.858 62.938 62.100 -0.032 0.000 1.118 75 T CB -0.063 68.780 68.868 -0.041 0.000 0.909 75 T HN 0.154 nan 8.240 nan 0.000 0.501 76 D N 1.289 121.654 120.400 -0.058 0.000 2.144 76 D HA -0.007 4.634 4.640 0.001 0.000 0.200 76 D C 2.161 178.407 176.300 -0.089 0.000 0.978 76 D CA 0.638 54.596 54.000 -0.072 0.000 0.833 76 D CB -0.152 40.613 40.800 -0.058 0.000 0.961 76 D HN 0.293 nan 8.370 nan 0.000 0.470 77 V N 1.091 120.958 119.914 -0.079 0.000 2.591 77 V HA -0.134 3.987 4.120 0.001 0.000 0.249 77 V C 2.128 178.186 176.094 -0.061 0.000 1.053 77 V CA 1.304 63.542 62.300 -0.105 0.000 1.068 77 V CB -0.209 31.587 31.823 -0.045 0.000 0.689 77 V HN 0.148 nan 8.190 nan 0.000 0.462 78 E N -0.313 119.866 120.200 -0.035 0.000 2.076 78 E HA -0.158 4.193 4.350 0.001 0.000 0.190 78 E C 1.131 177.711 176.600 -0.035 0.000 0.979 78 E CA 0.801 57.186 56.400 -0.025 0.000 0.807 78 E CB -0.102 29.590 29.700 -0.013 0.000 0.761 78 E HN 0.368 nan 8.360 nan 0.000 0.454 79 D N 0.872 121.246 120.400 -0.043 0.000 2.826 79 D HA -0.023 4.618 4.640 0.001 0.000 0.229 79 D C 1.151 177.416 176.300 -0.059 0.000 1.091 79 D CA 0.065 54.038 54.000 -0.045 0.000 1.061 79 D CB -0.384 40.388 40.800 -0.046 0.000 1.155 79 D HN 0.191 nan 8.370 nan 0.000 0.450 80 G N 0.753 109.519 108.800 -0.057 0.000 2.501 80 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 80 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 80 G C 1.274 176.124 174.900 -0.084 0.000 1.114 80 G CA 0.431 45.485 45.100 -0.076 0.000 0.757 80 G HN 0.372 nan 8.290 nan 0.000 0.559 81 K N 0.038 120.404 120.400 -0.058 0.000 2.447 81 K HA 0.177 4.498 4.320 0.001 0.000 0.205 81 K C 1.105 177.687 176.600 -0.030 0.000 1.059 81 K CA -0.142 56.119 56.287 -0.043 0.000 1.065 81 K CB 1.318 33.814 32.500 -0.008 0.000 0.885 81 K HN 0.156 nan 8.250 nan 0.000 0.545 82 G N 1.397 110.172 108.800 -0.041 0.000 2.340 82 G HA2 0.223 4.184 3.960 0.001 0.000 0.245 82 G HA3 0.223 4.184 3.960 0.001 0.000 0.245 82 G C 0.537 175.420 174.900 -0.027 0.000 1.294 82 G CA -0.110 44.973 45.100 -0.028 0.000 0.896 82 G HN 0.164 nan 8.290 nan 0.000 0.522 83 G N 1.040 109.843 108.800 0.005 0.000 2.744 83 G HA2 0.353 4.314 3.960 0.001 0.000 0.257 83 G HA3 0.353 4.314 3.960 0.001 0.000 0.257 83 G C -0.536 174.368 174.900 0.006 0.000 1.244 83 G CA -0.358 44.755 45.100 0.022 0.000 0.916 83 G HN 0.515 nan 8.290 nan 0.000 0.564 84 D N 0.068 120.480 120.400 0.020 0.000 2.440 84 D HA 0.490 5.131 4.640 0.001 0.000 0.239 84 D C 0.427 176.747 176.300 0.033 0.000 1.084 84 D CA -0.008 54.003 54.000 0.018 0.000 0.843 84 D CB 1.436 42.243 40.800 0.011 0.000 1.097 84 D HN 0.557 nan 8.370 nan 0.000 0.531 85 A N 1.739 124.577 122.820 0.030 0.000 2.546 85 A HA 0.404 4.725 4.320 0.001 0.000 0.243 85 A C 0.999 178.609 177.584 0.043 0.000 1.063 85 A CA 0.127 52.185 52.037 0.034 0.000 0.757 85 A CB 0.371 19.389 19.000 0.029 0.000 0.991 85 A HN 0.590 nan 8.150 nan 0.000 0.503 86 A N 2.809 125.656 122.820 0.045 0.000 2.415 86 A HA 0.419 4.739 4.320 0.001 0.000 0.248 86 A C 1.191 178.801 177.584 0.043 0.000 1.299 86 A CA 0.595 52.661 52.037 0.048 0.000 0.899 86 A CB -0.906 18.126 19.000 0.053 0.000 0.997 86 A HN 1.122 nan 8.150 nan 0.000 0.506 87 T N -3.594 110.983 114.554 0.039 0.000 2.754 87 T HA 0.174 4.525 4.350 0.001 0.000 0.286 87 T C 0.865 175.587 174.700 0.037 0.000 0.997 87 T CA -0.269 61.852 62.100 0.035 0.000 0.982 87 T CB 0.597 69.483 68.868 0.031 0.000 1.027 87 T HN 0.201 nan 8.240 nan 0.000 0.529 88 Q N -0.094 119.726 119.800 0.033 0.000 2.245 88 Q HA 0.007 4.348 4.340 0.001 0.000 0.201 88 Q C 2.540 178.561 176.000 0.035 0.000 0.955 88 Q CA 0.816 56.639 55.803 0.033 0.000 0.870 88 Q CB -0.633 28.122 28.738 0.028 0.000 0.945 88 Q HN 0.701 nan 8.270 nan 0.000 0.461 89 V N 0.920 120.854 119.914 0.034 0.000 2.295 89 V HA -0.238 3.883 4.120 0.001 0.000 0.246 89 V C 2.465 178.588 176.094 0.048 0.000 1.049 89 V CA 1.831 64.153 62.300 0.036 0.000 1.024 89 V CB -1.471 30.369 31.823 0.028 0.000 0.648 89 V HN 0.246 nan 8.190 nan 0.000 0.447 90 A N 0.641 123.490 122.820 0.049 0.000 1.883 90 A HA -0.260 4.061 4.320 0.001 0.000 0.217 90 A C 2.331 179.962 177.584 0.079 0.000 1.186 90 A CA 2.361 54.437 52.037 0.064 0.000 0.624 90 A CB -0.493 18.540 19.000 0.055 0.000 0.822 90 A HN 0.618 nan 8.150 nan 0.000 0.444 91 K N -0.785 119.651 120.400 0.061 0.000 2.062 91 K HA 0.004 4.325 4.320 0.001 0.000 0.205 91 K C 2.173 178.806 176.600 0.054 0.000 1.051 91 K CA 0.864 57.185 56.287 0.055 0.000 0.941 91 K CB -0.478 32.048 32.500 0.044 0.000 0.719 91 K HN 0.428 nan 8.250 nan 0.000 0.440 92 G N 2.079 110.910 108.800 0.052 0.000 2.476 92 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 92 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 92 G C 1.377 176.315 174.900 0.063 0.000 1.164 92 G CA 0.627 45.756 45.100 0.049 0.000 0.768 92 G HN 0.049 nan 8.290 nan 0.000 0.560 93 L N 0.524 121.801 121.223 0.090 0.000 2.127 93 L HA -0.083 4.258 4.340 0.001 0.000 0.211 93 L C 2.908 179.873 176.870 0.158 0.000 1.089 93 L CA 1.625 56.551 54.840 0.144 0.000 0.757 93 L CB -0.931 41.236 42.059 0.179 0.000 0.899 93 L HN 0.411 nan 8.230 nan 0.000 0.434 94 Q N -2.094 117.764 119.800 0.096 0.000 2.297 94 Q HA 0.082 4.422 4.340 0.001 0.000 0.203 94 Q C 2.227 178.202 176.000 -0.042 0.000 0.931 94 Q CA 0.874 56.662 55.803 -0.025 0.000 0.885 94 Q CB -0.069 28.669 28.738 0.001 0.000 0.991 94 Q HN 0.484 nan 8.270 nan 0.000 0.498 95 A N 1.264 124.088 122.820 0.006 0.000 2.019 95 A HA -0.223 4.098 4.320 0.001 0.000 0.219 95 A C 1.642 179.230 177.584 0.006 0.000 1.164 95 A CA 1.805 53.847 52.037 0.008 0.000 0.644 95 A CB -0.313 18.699 19.000 0.021 0.000 0.805 95 A HN 0.273 nan 8.150 nan 0.000 0.449 96 D N -0.493 119.917 120.400 0.017 0.000 2.120 96 D HA -0.085 4.556 4.640 0.001 0.000 0.202 96 D C 1.600 177.908 176.300 0.012 0.000 0.972 96 D CA 0.960 54.975 54.000 0.025 0.000 0.837 96 D CB -0.212 40.618 40.800 0.050 0.000 0.989 96 D HN 0.251 nan 8.370 nan 0.000 0.469 97 I N 0.227 120.790 120.570 -0.011 0.000 2.614 97 I HA -0.067 4.104 4.170 0.001 0.000 0.258 97 I C 1.817 177.896 176.117 -0.063 0.000 1.189 97 I CA 0.849 62.121 61.300 -0.046 0.000 1.462 97 I CB -0.049 37.865 38.000 -0.142 0.000 1.092 97 I HN 0.081 nan 8.210 nan 0.000 0.442 98 L N -0.540 120.647 121.223 -0.061 0.000 2.209 98 L HA 0.056 4.397 4.340 0.001 0.000 0.207 98 L C 2.643 179.514 176.870 0.002 0.000 1.094 98 L CA 0.789 55.612 54.840 -0.029 0.000 0.790 98 L CB -0.943 41.102 42.059 -0.023 0.000 0.932 98 L HN 0.206 nan 8.230 nan 0.000 0.447 99 A N 0.939 123.761 122.820 0.004 0.000 1.869 99 A HA -0.310 4.010 4.320 0.001 0.000 0.218 99 A C 2.337 179.930 177.584 0.015 0.000 1.203 99 A CA 2.306 54.351 52.037 0.013 0.000 0.638 99 A CB -0.539 18.469 19.000 0.014 0.000 0.831 99 A HN 0.289 nan 8.150 nan 0.000 0.450 100 K N -1.267 119.141 120.400 0.013 0.000 2.032 100 K HA -0.136 4.184 4.320 0.001 0.000 0.209 100 K C 1.950 178.560 176.600 0.016 0.000 1.048 100 K CA 1.542 57.837 56.287 0.015 0.000 0.927 100 K CB -0.331 32.178 32.500 0.016 0.000 0.712 100 K HN 0.397 nan 8.250 nan 0.000 0.441 101 L N 0.671 121.903 121.223 0.015 0.000 2.109 101 L HA -0.034 4.307 4.340 0.001 0.000 0.207 101 L C 2.061 178.958 176.870 0.045 0.000 1.086 101 L CA 1.630 56.484 54.840 0.024 0.000 0.760 101 L CB -0.638 41.431 42.059 0.017 0.000 0.910 101 L HN 0.129 nan 8.230 nan 0.000 0.437 102 A N -0.313 122.534 122.820 0.045 0.000 1.917 102 A HA -0.293 4.028 4.320 0.001 0.000 0.219 102 A C 2.517 180.131 177.584 0.051 0.000 1.182 102 A CA 2.045 54.116 52.037 0.056 0.000 0.633 102 A CB -0.636 18.390 19.000 0.043 0.000 0.819 102 A HN 0.479 nan 8.150 nan 0.000 0.448 103 R N -0.801 119.719 120.500 0.034 0.000 2.096 103 R HA -0.080 4.261 4.340 0.001 0.000 0.235 103 R C 1.974 178.286 176.300 0.020 0.000 1.127 103 R CA 1.595 57.709 56.100 0.024 0.000 0.968 103 R CB -0.346 29.963 30.300 0.016 0.000 0.861 103 R HN 0.367 nan 8.270 nan 0.000 0.440 104 V N 0.935 120.863 119.914 0.023 0.000 2.379 104 V HA -0.235 3.886 4.120 0.001 0.000 0.245 104 V C 2.267 178.381 176.094 0.033 0.000 1.044 104 V CA 1.397 63.707 62.300 0.016 0.000 1.036 104 V CB -0.400 31.431 31.823 0.013 0.000 0.664 104 V HN 0.289 nan 8.190 nan 0.000 0.453 105 I N 0.222 120.838 120.570 0.077 0.000 2.118 105 I HA -0.275 3.896 4.170 0.001 0.000 0.241 105 I C 2.704 178.877 176.117 0.092 0.000 1.070 105 I CA 1.913 63.296 61.300 0.138 0.000 1.327 105 I CB -1.142 36.983 38.000 0.209 0.000 1.034 105 I HN 0.316 nan 8.210 nan 0.000 0.405 106 R N 0.313 120.853 120.500 0.067 0.000 2.105 106 R HA -0.213 4.128 4.340 0.001 0.000 0.239 106 R C 2.328 178.617 176.300 -0.019 0.000 1.135 106 R CA 1.440 57.562 56.100 0.036 0.000 0.967 106 R CB -0.275 30.046 30.300 0.036 0.000 0.861 106 R HN 0.485 nan 8.270 nan 0.000 0.442 107 Q N 0.122 119.904 119.800 -0.030 0.000 2.119 107 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 107 Q C 1.844 177.769 176.000 -0.125 0.000 0.972 107 Q CA 1.461 57.227 55.803 -0.061 0.000 0.847 107 Q CB 0.186 28.897 28.738 -0.046 0.000 0.903 107 Q HN 0.194 nan 8.270 nan 0.000 0.433 108 K N -0.847 119.457 120.400 -0.160 0.000 2.076 108 K HA -0.009 4.312 4.320 0.001 0.000 0.204 108 K C 0.062 176.288 176.600 -0.622 0.000 1.051 108 K CA 0.646 56.723 56.287 -0.349 0.000 0.949 108 K CB 0.381 32.681 32.500 -0.333 0.000 0.726 108 K HN 0.210 nan 8.250 nan 0.000 0.443 109 H N 0.544 119.365 119.070 -0.415 0.000 2.786 109 H HA 0.093 4.650 4.556 0.001 0.000 0.284 109 H C 0.317 175.422 175.328 -0.373 0.000 1.104 109 H CA -0.353 55.305 56.048 -0.650 0.000 1.339 109 H CB 1.280 30.089 29.762 -1.589 0.000 1.427 109 H HN -0.022 nan 8.280 nan 0.000 0.497 110 L N 1.815 122.948 121.223 -0.149 0.000 2.093 110 L HA -0.192 4.149 4.340 0.001 0.000 0.208 110 L C 2.485 179.373 176.870 0.030 0.000 1.085 110 L CA 1.481 56.294 54.840 -0.045 0.000 0.755 110 L CB -0.476 41.555 42.059 -0.045 0.000 0.904 110 L HN 0.514 nan 8.230 nan 0.000 0.435 111 S N -2.241 113.490 115.700 0.050 0.000 2.400 111 S HA -0.166 4.305 4.470 0.001 0.000 0.232 111 S C 0.342 175.134 174.600 0.320 0.000 1.025 111 S CA 0.369 58.675 58.200 0.177 0.000 0.993 111 S CB -0.703 62.635 63.200 0.229 0.000 0.808 111 S HN 0.246 nan 8.310 nan 0.000 0.478 112 W N 3.251 124.570 121.300 0.031 0.000 2.238 112 W HA 0.545 5.206 4.660 0.001 0.000 0.321 112 W C 0.460 176.963 176.519 -0.028 0.000 1.293 112 W CA -2.167 55.168 57.345 -0.016 0.000 1.204 112 W CB -0.670 28.767 29.460 -0.038 0.000 1.167 112 W HN 0.130 nan 8.180 nan 0.000 0.553 113 N N 1.557 120.340 118.700 0.139 0.000 2.458 113 N HA 0.384 5.125 4.740 0.001 0.000 0.270 113 N C -1.400 174.127 175.510 0.029 0.000 1.102 113 N CA -0.034 53.051 53.050 0.059 0.000 0.967 113 N CB 0.718 39.208 38.487 0.006 0.000 1.078 113 N HN 0.114 nan 8.380 nan 0.000 0.471 114 V N 3.145 123.084 119.914 0.041 0.000 2.357 114 V HA 0.290 4.411 4.120 0.001 0.000 0.281 114 V C -0.242 175.861 176.094 0.015 0.000 1.015 114 V CA -0.785 61.531 62.300 0.026 0.000 0.827 114 V CB 0.857 32.724 31.823 0.074 0.000 1.018 114 V HN 0.680 nan 8.190 nan 0.000 0.432 115 E N 3.166 123.363 120.200 -0.005 0.000 2.151 115 E HA 0.419 4.770 4.350 0.001 0.000 0.275 115 E C -0.691 175.914 176.600 0.008 0.000 0.936 115 E CA -0.597 55.803 56.400 0.001 0.000 0.777 115 E CB 1.464 31.160 29.700 -0.008 0.000 1.108 115 E HN 0.708 nan 8.360 nan 0.000 0.401 116 E N 2.865 123.073 120.200 0.014 0.000 2.044 116 E HA 0.186 4.537 4.350 0.001 0.000 0.282 116 E C -0.775 175.835 176.600 0.017 0.000 1.031 116 E CA -0.455 55.956 56.400 0.019 0.000 0.824 116 E CB 1.486 31.198 29.700 0.019 0.000 1.076 116 E HN 0.194 nan 8.360 nan 0.000 0.395 117 V N 4.162 124.087 119.914 0.019 0.000 2.488 117 V HA 0.150 4.271 4.120 0.001 0.000 0.277 117 V C 0.853 176.960 176.094 0.022 0.000 1.046 117 V CA -0.117 62.195 62.300 0.019 0.000 0.986 117 V CB 1.153 32.989 31.823 0.021 0.000 0.989 117 V HN 0.670 nan 8.190 nan 0.000 0.475 118 R N 2.344 122.856 120.500 0.020 0.000 2.531 118 R HA 0.250 4.591 4.340 0.001 0.000 0.316 118 R C 1.565 177.877 176.300 0.020 0.000 0.955 118 R CA -0.219 55.893 56.100 0.020 0.000 1.120 118 R CB 0.350 30.661 30.300 0.018 0.000 1.361 118 R HN 0.497 nan 8.270 nan 0.000 0.534 119 R N 0.394 120.905 120.500 0.019 0.000 2.339 119 R HA 0.045 4.386 4.340 0.001 0.000 0.199 119 R C 0.484 176.797 176.300 0.021 0.000 1.018 119 R CA 0.818 56.928 56.100 0.018 0.000 1.036 119 R CB -0.382 29.928 30.300 0.016 0.000 0.899 119 R HN 0.190 nan 8.270 nan 0.000 0.473 120 T N -3.933 110.636 114.554 0.025 0.000 2.907 120 T HA 0.348 4.699 4.350 0.001 0.000 0.290 120 T C 0.948 175.669 174.700 0.034 0.000 1.066 120 T CA -0.980 61.138 62.100 0.031 0.000 1.012 120 T CB 2.805 71.695 68.868 0.037 0.000 1.184 120 T HN -0.091 nan 8.240 nan 0.000 0.522 121 R N -0.291 120.232 120.500 0.039 0.000 2.081 121 R HA 0.108 4.449 4.340 0.001 0.000 0.235 121 R C 0.096 176.424 176.300 0.046 0.000 1.131 121 R CA 1.012 57.137 56.100 0.043 0.000 0.960 121 R CB -0.271 30.058 30.300 0.050 0.000 0.856 121 R HN 0.537 nan 8.270 nan 0.000 0.436 122 V N 3.068 123.011 119.914 0.050 0.000 2.326 122 V HA 0.284 4.405 4.120 0.001 0.000 0.281 122 V C -2.266 173.857 176.094 0.049 0.000 1.015 122 V CA -2.032 60.299 62.300 0.051 0.000 0.823 122 V CB 1.419 33.278 31.823 0.060 0.000 1.009 122 V HN 0.160 nan 8.190 nan 0.000 0.436 123 P HA 0.161 nan 4.420 nan 0.000 0.265 123 P C -0.697 176.629 177.300 0.043 0.000 1.187 123 P CA 0.442 63.563 63.100 0.035 0.000 0.766 123 P CB 0.815 32.529 31.700 0.023 0.000 0.820 124 V N 3.458 123.399 119.914 0.045 0.000 3.098 124 V HA 0.341 4.462 4.120 0.001 0.000 0.294 124 V C -1.426 174.699 176.094 0.052 0.000 1.351 124 V CA -0.669 61.669 62.300 0.063 0.000 0.999 124 V CB 2.610 34.478 31.823 0.075 0.000 1.104 124 V HN 0.133 nan 8.190 nan 0.000 0.438 125 V N 6.244 126.198 119.914 0.066 0.000 2.409 125 V HA 0.624 4.744 4.120 0.001 0.000 0.291 125 V C -0.106 176.014 176.094 0.043 0.000 1.020 125 V CA -0.624 61.708 62.300 0.053 0.000 0.848 125 V CB 1.858 33.721 31.823 0.066 0.000 0.990 125 V HN 0.848 nan 8.190 nan 0.000 0.430 126 R N 3.407 123.905 120.500 -0.004 0.000 2.265 126 R HA 0.691 5.032 4.340 0.001 0.000 0.328 126 R C -1.316 174.897 176.300 -0.146 0.000 0.969 126 R CA -0.302 55.762 56.100 -0.059 0.000 0.832 126 R CB 1.646 31.921 30.300 -0.041 0.000 1.139 126 R HN 0.562 nan 8.270 nan 0.000 0.457 127 V N 4.835 124.551 119.914 -0.331 0.000 2.357 127 V HA 0.344 4.465 4.120 0.001 0.000 0.284 127 V C -0.328 175.421 176.094 -0.574 0.000 1.018 127 V CA -0.772 61.219 62.300 -0.516 0.000 0.841 127 V CB 1.528 32.782 31.823 -0.948 0.000 0.991 127 V HN 0.655 nan 8.190 nan 0.000 0.437 128 K N 3.208 123.389 120.400 -0.365 0.000 2.316 128 K HA 0.486 4.807 4.320 0.001 0.000 0.267 128 K C 1.101 177.481 176.600 -0.366 0.000 1.025 128 K CA -0.198 55.891 56.287 -0.331 0.000 0.896 128 K CB 1.661 34.055 32.500 -0.176 0.000 1.124 128 K HN 0.828 nan 8.250 nan 0.000 0.451 129 G N 1.269 109.707 108.800 -0.604 0.000 2.683 129 G HA2 0.110 4.071 3.960 0.001 0.000 0.213 129 G HA3 0.110 4.071 3.960 0.001 0.000 0.213 129 G C 1.011 175.783 174.900 -0.214 0.000 1.142 129 G CA 0.525 45.183 45.100 -0.737 0.000 0.793 129 G HN 0.876 nan 8.290 nan 0.000 0.534 130 G N -0.343 108.358 108.800 -0.165 0.000 2.417 130 G HA2 -0.212 3.749 3.960 0.001 0.000 0.233 130 G HA3 -0.212 3.749 3.960 0.001 0.000 0.233 130 G C 1.373 176.248 174.900 -0.042 0.000 1.103 130 G CA 0.443 45.505 45.100 -0.063 0.000 0.647 130 G HN 1.254 nan 8.290 nan 0.000 0.512 131 G N 0.601 109.378 108.800 -0.038 0.000 3.229 131 G HA2 0.492 4.453 3.960 0.001 0.000 0.214 131 G HA3 0.492 4.453 3.960 0.001 0.000 0.214 131 G C 1.099 175.989 174.900 -0.018 0.000 1.256 131 G CA 1.646 46.743 45.100 -0.005 0.000 1.042 131 G HN 2.316 nan 8.290 nan 0.000 0.497 132 A N -1.872 120.928 122.820 -0.033 0.000 2.360 132 A HA -0.004 4.317 4.320 0.001 0.000 0.289 132 A C -0.019 177.551 177.584 -0.023 0.000 1.437 132 A CA 0.692 52.716 52.037 -0.021 0.000 0.734 132 A CB -1.630 17.373 19.000 0.005 0.000 1.145 132 A HN 1.138 nan 8.150 nan 0.000 0.374 133 V N 2.128 121.993 119.914 -0.081 0.000 2.674 133 V HA 0.513 4.633 4.120 0.001 0.000 0.279 133 V C -0.767 175.207 176.094 -0.201 0.000 1.051 133 V CA -0.140 62.103 62.300 -0.095 0.000 0.912 133 V CB 1.913 33.643 31.823 -0.156 0.000 1.044 133 V HN 0.816 nan 8.190 nan 0.000 0.464 134 D N 4.123 124.470 120.400 -0.088 0.000 2.457 134 D HA 0.851 5.491 4.640 0.001 0.000 0.240 134 D C -0.896 175.415 176.300 0.019 0.000 1.041 134 D CA -0.079 53.815 54.000 -0.177 0.000 0.861 134 D CB 2.236 42.965 40.800 -0.118 0.000 1.394 134 D HN 0.325 nan 8.370 nan 0.000 0.473 135 F N -0.620 119.292 119.950 -0.063 0.000 2.741 135 F HA 0.522 5.050 4.527 0.001 0.000 0.311 135 F C -1.663 174.149 175.800 0.021 0.000 1.149 135 F CA -1.021 56.980 58.000 0.001 0.000 0.930 135 F CB 1.171 40.263 39.000 0.152 0.000 1.312 135 F HN -0.018 nan 8.300 nan 0.000 0.450 136 D N 1.953 122.536 120.400 0.306 0.000 2.375 136 D HA 0.548 5.189 4.640 0.001 0.000 0.247 136 D C -0.967 175.539 176.300 0.345 0.000 1.061 136 D CA -0.004 54.123 54.000 0.213 0.000 0.834 136 D CB 2.992 43.849 40.800 0.094 0.000 1.247 136 D HN 0.441 nan 8.370 nan 0.000 0.489 137 I N 1.589 122.346 120.570 0.312 0.000 2.339 137 I HA 0.165 4.336 4.170 0.001 0.000 0.290 137 I C 1.077 177.308 176.117 0.191 0.000 0.994 137 I CA -0.313 61.158 61.300 0.285 0.000 1.191 137 I CB 1.587 39.732 38.000 0.242 0.000 1.343 137 I HN 0.265 nan 8.210 nan 0.000 0.458 138 T N 2.448 117.131 114.554 0.215 0.000 2.880 138 T HA 0.941 5.292 4.350 0.001 0.000 0.279 138 T C -0.223 174.506 174.700 0.047 0.000 0.990 138 T CA -0.884 61.294 62.100 0.130 0.000 0.938 138 T CB 1.771 70.736 68.868 0.161 0.000 1.206 138 T HN 0.706 nan 8.240 nan 0.000 0.573 139 A N -0.474 122.320 122.820 -0.043 0.000 2.520 139 A HA 0.605 4.926 4.320 0.001 0.000 0.298 139 A C -0.971 176.544 177.584 -0.114 0.000 1.051 139 A CA -0.960 50.952 52.037 -0.208 0.000 0.690 139 A CB 0.291 18.991 19.000 -0.501 0.000 1.281 139 A HN 0.988 nan 8.150 nan 0.000 0.402 140 Y N -0.888 119.419 120.300 0.012 0.000 4.177 140 Y HA -0.211 4.340 4.550 0.001 0.000 0.227 140 Y C 0.441 176.316 175.900 -0.041 0.000 1.154 140 Y CA 1.230 59.322 58.100 -0.013 0.000 1.887 140 Y CB -2.165 36.294 38.460 -0.002 0.000 1.594 140 Y HN 0.752 nan 8.280 nan 0.000 0.668 141 R N -0.404 120.134 120.500 0.063 0.000 2.561 141 R HA 0.583 4.923 4.340 0.001 0.000 0.297 141 R C 0.769 176.985 176.300 -0.140 0.000 0.969 141 R CA -0.931 55.149 56.100 -0.034 0.000 0.879 141 R CB 1.655 31.928 30.300 -0.045 0.000 1.178 141 R HN 0.095 nan 8.270 nan 0.000 0.445 142 R N 0.707 121.109 120.500 -0.163 0.000 2.290 142 R HA 0.101 4.442 4.340 0.001 0.000 0.197 142 R C 0.965 177.077 176.300 -0.314 0.000 0.913 142 R CA 0.086 56.039 56.100 -0.245 0.000 1.040 142 R CB 0.294 30.465 30.300 -0.214 0.000 0.992 142 R HN 0.488 nan 8.270 nan 0.000 0.500 143 N N 0.380 118.920 118.700 -0.268 0.000 2.270 143 N HA -0.075 4.665 4.740 0.001 0.000 0.181 143 N C 1.709 177.033 175.510 -0.311 0.000 1.016 143 N CA 1.332 54.219 53.050 -0.272 0.000 0.870 143 N CB -0.222 38.214 38.487 -0.085 0.000 0.979 143 N HN 0.261 nan 8.380 nan 0.000 0.431 144 G N 1.006 109.541 108.800 -0.443 0.000 2.402 144 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 144 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 144 G C 1.692 176.213 174.900 -0.631 0.000 1.162 144 G CA 1.086 45.789 45.100 -0.662 0.000 0.777 144 G HN 0.314 nan 8.290 nan 0.000 0.539 145 V N -0.536 119.009 119.914 -0.615 0.000 2.453 145 V HA 0.036 4.157 4.120 0.001 0.000 0.247 145 V C 2.490 178.481 176.094 -0.172 0.000 1.048 145 V CA 1.905 64.065 62.300 -0.234 0.000 1.049 145 V CB -0.515 31.240 31.823 -0.114 0.000 0.672 145 V HN 0.304 nan 8.190 nan 0.000 0.457 146 R N 1.796 122.116 120.500 -0.300 0.000 2.083 146 R HA -0.173 4.168 4.340 0.001 0.000 0.237 146 R C 2.292 178.471 176.300 -0.201 0.000 1.137 146 R CA 2.192 58.061 56.100 -0.386 0.000 0.951 146 R CB -0.561 29.254 30.300 -0.809 0.000 0.851 146 R HN 0.882 nan 8.270 nan 0.000 0.434 147 N N -0.419 118.231 118.700 -0.083 0.000 2.376 147 N HA -0.055 4.686 4.740 0.001 0.000 0.177 147 N C 1.286 176.903 175.510 0.178 0.000 1.024 147 N CA 1.306 54.490 53.050 0.223 0.000 0.893 147 N CB -0.165 38.548 38.487 0.376 0.000 0.980 147 N HN -0.081 nan 8.380 nan 0.000 0.439 148 S N 0.360 116.119 115.700 0.097 0.000 2.368 148 S HA -0.003 4.467 4.470 0.001 0.000 0.225 148 S C 2.090 176.754 174.600 0.107 0.000 1.030 148 S CA 1.034 59.309 58.200 0.124 0.000 0.999 148 S CB -0.650 62.646 63.200 0.159 0.000 0.844 148 S HN 0.647 nan 8.310 nan 0.000 0.459 149 A N 1.223 124.086 122.820 0.072 0.000 1.969 149 A HA 0.030 4.351 4.320 0.001 0.000 0.218 149 A C 2.114 179.724 177.584 0.043 0.000 1.169 149 A CA 1.128 53.195 52.037 0.049 0.000 0.635 149 A CB -0.558 18.452 19.000 0.017 0.000 0.810 149 A HN 0.408 nan 8.150 nan 0.000 0.445 150 L N -0.641 120.630 121.223 0.080 0.000 2.072 150 L HA 0.026 4.367 4.340 0.001 0.000 0.205 150 L C 2.156 179.086 176.870 0.100 0.000 1.079 150 L CA 1.491 56.371 54.840 0.066 0.000 0.752 150 L CB -0.340 41.838 42.059 0.198 0.000 0.906 150 L HN 0.352 nan 8.230 nan 0.000 0.436 151 L N -0.830 120.496 121.223 0.173 0.000 2.156 151 L HA -0.102 4.239 4.340 0.001 0.000 0.208 151 L C 2.727 179.657 176.870 0.100 0.000 1.095 151 L CA 1.074 55.994 54.840 0.133 0.000 0.770 151 L CB -0.487 41.682 42.059 0.183 0.000 0.914 151 L HN 0.258 nan 8.230 nan 0.000 0.439 152 R N 0.453 121.037 120.500 0.140 0.000 2.081 152 R HA -0.196 4.144 4.340 0.001 0.000 0.235 152 R C 2.355 178.698 176.300 0.072 0.000 1.131 152 R CA 1.448 57.636 56.100 0.146 0.000 0.960 152 R CB -0.267 30.090 30.300 0.096 0.000 0.856 152 R HN 0.328 nan 8.270 nan 0.000 0.436 153 A N 0.347 123.156 122.820 -0.018 0.000 1.859 153 A HA -0.238 4.083 4.320 0.001 0.000 0.217 153 A C 2.047 179.566 177.584 -0.109 0.000 1.198 153 A CA 1.679 53.649 52.037 -0.111 0.000 0.629 153 A CB -1.174 17.678 19.000 -0.247 0.000 0.830 153 A HN 0.545 nan 8.150 nan 0.000 0.446 154 Y N -1.498 118.720 120.300 -0.137 0.000 2.097 154 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 154 Y C 2.262 178.042 175.900 -0.199 0.000 1.152 154 Y CA 1.734 59.698 58.100 -0.227 0.000 1.136 154 Y CB -0.507 37.721 38.460 -0.385 0.000 0.975 154 Y HN 0.341 nan 8.280 nan 0.000 0.498 155 F N 0.300 120.367 119.950 0.194 0.000 2.333 155 F HA -0.181 4.347 4.527 0.001 0.000 0.300 155 F C 2.038 177.877 175.800 0.064 0.000 1.083 155 F CA 1.033 59.101 58.000 0.113 0.000 1.395 155 F CB -0.649 38.409 39.000 0.096 0.000 1.056 155 F HN 0.213 nan 8.300 nan 0.000 0.529 156 E N -0.203 120.102 120.200 0.175 0.000 2.152 156 E HA -0.198 4.152 4.350 0.001 0.000 0.192 156 E C 2.023 178.668 176.600 0.075 0.000 0.983 156 E CA 0.672 57.130 56.400 0.097 0.000 0.818 156 E CB -0.383 29.346 29.700 0.049 0.000 0.758 156 E HN 0.530 nan 8.360 nan 0.000 0.467 157 Q N 0.293 120.135 119.800 0.070 0.000 2.197 157 Q HA -0.128 4.213 4.340 0.001 0.000 0.207 157 Q C 0.575 176.627 176.000 0.086 0.000 0.984 157 Q CA 0.936 56.779 55.803 0.067 0.000 0.869 157 Q CB 0.116 28.901 28.738 0.079 0.000 0.906 157 Q HN -0.004 nan 8.270 nan 0.000 0.426 158 N N -1.783 116.990 118.700 0.121 0.000 2.824 158 N HA 0.136 4.877 4.740 0.001 0.000 0.224 158 N C -2.518 173.080 175.510 0.147 0.000 1.418 158 N CA -1.161 51.963 53.050 0.123 0.000 0.743 158 N CB 1.094 39.657 38.487 0.127 0.000 1.395 158 N HN -0.204 nan 8.380 nan 0.000 0.548 159 P HA -0.068 nan 4.420 nan 0.000 0.216 159 P C -1.483 175.830 177.300 0.022 0.000 1.154 159 P CA 1.313 64.450 63.100 0.061 0.000 0.865 159 P CB -0.330 31.387 31.700 0.028 0.000 0.789 160 P HA -0.049 nan 4.420 nan 0.000 0.225 160 P C 0.884 178.250 177.300 0.109 0.000 1.148 160 P CA 0.968 64.136 63.100 0.114 0.000 0.779 160 P CB -0.611 31.175 31.700 0.144 0.000 0.780 161 C N -1.100 118.272 119.300 0.120 0.000 2.472 161 C HA 0.014 4.475 4.460 0.001 0.000 0.278 161 C C 2.438 177.479 174.990 0.086 0.000 1.447 161 C CA 0.428 59.555 59.018 0.182 0.000 1.773 161 C CB -1.601 26.323 27.740 0.308 0.000 1.793 161 C HN 0.276 nan 8.230 nan 0.000 0.544 162 R N -0.798 119.591 120.500 -0.184 0.000 2.189 162 R HA -0.125 4.216 4.340 0.001 0.000 0.223 162 R C 1.856 177.849 176.300 -0.511 0.000 1.092 162 R CA 1.382 57.160 56.100 -0.537 0.000 0.989 162 R CB -0.202 29.697 30.300 -0.668 0.000 0.876 162 R HN 0.663 nan 8.270 nan 0.000 0.457 163 W N 0.498 121.627 121.300 -0.284 0.000 2.388 163 W HA -0.147 4.513 4.660 0.001 0.000 0.294 163 W C 1.974 178.347 176.519 -0.243 0.000 1.212 163 W CA -0.106 57.027 57.345 -0.353 0.000 1.271 163 W CB -0.312 28.976 29.460 -0.286 0.000 1.126 163 W HN 0.087 nan 8.180 nan 0.000 0.535 164 L N 0.337 121.609 121.223 0.082 0.000 2.012 164 L HA -0.211 4.130 4.340 0.001 0.000 0.210 164 L C 2.553 179.397 176.870 -0.043 0.000 1.073 164 L CA 2.450 57.299 54.840 0.016 0.000 0.748 164 L CB -1.518 40.582 42.059 0.069 0.000 0.891 164 L HN -0.058 nan 8.230 nan 0.000 0.431 165 S N -1.049 114.646 115.700 -0.008 0.000 2.359 165 S HA -0.233 4.238 4.470 0.001 0.000 0.224 165 S C 2.025 176.626 174.600 0.002 0.000 1.035 165 S CA 1.919 60.147 58.200 0.047 0.000 1.018 165 S CB -0.250 62.990 63.200 0.067 0.000 0.876 165 S HN 0.533 nan 8.310 nan 0.000 0.448 166 M N 0.575 120.077 119.600 -0.163 0.000 2.175 166 M HA -0.031 4.450 4.480 0.001 0.000 0.264 166 M C 2.397 178.728 176.300 0.051 0.000 1.063 166 M CA 1.100 56.277 55.300 -0.205 0.000 1.119 166 M CB -0.349 31.909 32.600 -0.569 0.000 1.377 166 M HN 0.282 nan 8.290 nan 0.000 0.415 167 S N 0.666 116.431 115.700 0.109 0.000 2.368 167 S HA -0.052 4.419 4.470 0.001 0.000 0.225 167 S C 1.791 176.434 174.600 0.072 0.000 1.030 167 S CA 0.939 59.263 58.200 0.207 0.000 0.999 167 S CB -0.168 63.132 63.200 0.166 0.000 0.844 167 S HN 0.332 nan 8.310 nan 0.000 0.459 168 I N 1.615 122.171 120.570 -0.024 0.000 2.439 168 I HA -0.059 4.111 4.170 0.001 0.000 0.251 168 I C 2.339 178.448 176.117 -0.013 0.000 1.139 168 I CA 1.099 62.386 61.300 -0.022 0.000 1.438 168 I CB -0.969 36.925 38.000 -0.178 0.000 1.085 168 I HN 0.296 nan 8.210 nan 0.000 0.427 169 K N 1.138 121.533 120.400 -0.010 0.000 2.002 169 K HA -0.209 4.112 4.320 0.001 0.000 0.209 169 K C 2.371 178.934 176.600 -0.062 0.000 1.048 169 K CA 1.434 57.701 56.287 -0.032 0.000 0.930 169 K CB -0.025 32.508 32.500 0.055 0.000 0.714 169 K HN 0.101 nan 8.250 nan 0.000 0.438 170 R N -0.424 120.070 120.500 -0.010 0.000 2.073 170 R HA -0.186 4.155 4.340 0.001 0.000 0.234 170 R C 2.198 178.479 176.300 -0.031 0.000 1.134 170 R CA 1.876 57.954 56.100 -0.037 0.000 0.952 170 R CB -0.496 29.773 30.300 -0.052 0.000 0.850 170 R HN 0.400 nan 8.270 nan 0.000 0.433 171 W N 1.499 122.693 121.300 -0.178 0.000 2.318 171 W HA -0.264 4.396 4.660 0.001 0.000 0.313 171 W C 2.348 178.718 176.519 -0.248 0.000 1.221 171 W CA 2.360 59.592 57.345 -0.188 0.000 1.266 171 W CB -0.600 28.763 29.460 -0.161 0.000 1.150 171 W HN 0.182 nan 8.180 nan 0.000 0.496 172 S N -0.136 115.287 115.700 -0.462 0.000 2.442 172 S HA -0.191 4.280 4.470 0.001 0.000 0.236 172 S C 1.688 175.963 174.600 -0.542 0.000 1.007 172 S CA 1.546 59.250 58.200 -0.825 0.000 0.965 172 S CB -0.443 62.080 63.200 -1.128 0.000 0.773 172 S HN 0.450 nan 8.310 nan 0.000 0.504 173 K N 0.607 120.797 120.400 -0.350 0.000 2.137 173 K HA 0.125 4.446 4.320 0.001 0.000 0.202 173 K C 2.619 179.060 176.600 -0.265 0.000 1.052 173 K CA 0.983 57.125 56.287 -0.241 0.000 0.961 173 K CB -0.161 32.251 32.500 -0.146 0.000 0.741 173 K HN 0.412 nan 8.250 nan 0.000 0.452 174 Q N -0.047 119.577 119.800 -0.292 0.000 2.084 174 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 174 Q C 2.018 177.806 176.000 -0.354 0.000 0.978 174 Q CA 2.075 57.722 55.803 -0.260 0.000 0.844 174 Q CB -0.006 28.624 28.738 -0.180 0.000 0.898 174 Q HN 0.450 nan 8.270 nan 0.000 0.426 175 T N -4.032 110.149 114.554 -0.621 0.000 3.023 175 T HA 0.098 4.449 4.350 0.001 0.000 0.266 175 T C 1.426 175.755 174.700 -0.617 0.000 1.093 175 T CA 0.763 62.397 62.100 -0.776 0.000 1.129 175 T CB 0.159 68.184 68.868 -1.404 0.000 0.899 175 T HN 0.453 nan 8.240 nan 0.000 0.491 176 G N 0.922 109.449 108.800 -0.455 0.000 2.141 176 G HA2 -0.220 3.740 3.960 0.001 0.000 0.231 176 G HA3 -0.220 3.740 3.960 0.001 0.000 0.231 176 G C 0.629 175.391 174.900 -0.229 0.000 0.984 176 G CA 0.272 45.206 45.100 -0.277 0.000 0.660 176 G HN 0.545 nan 8.290 nan 0.000 0.525 177 L N 0.224 121.248 121.223 -0.332 0.000 2.240 177 L HA 0.155 4.496 4.340 0.001 0.000 0.211 177 L C 1.620 178.506 176.870 0.026 0.000 1.106 177 L CA 0.598 55.356 54.840 -0.137 0.000 0.793 177 L CB -0.200 41.770 42.059 -0.147 0.000 0.927 177 L HN 0.362 nan 8.230 nan 0.000 0.446 178 N N 0.971 119.655 118.700 -0.027 0.000 2.513 178 N HA 0.040 4.781 4.740 0.001 0.000 0.268 178 N C 0.863 176.413 175.510 0.066 0.000 1.180 178 N CA 0.552 53.663 53.050 0.103 0.000 0.948 178 N CB 1.763 40.242 38.487 -0.013 0.000 1.083 178 N HN 0.081 nan 8.380 nan 0.000 0.455 179 A N 2.610 125.493 122.820 0.105 0.000 2.225 179 A HA -0.129 4.192 4.320 0.001 0.000 0.215 179 A C 2.016 179.626 177.584 0.043 0.000 1.164 179 A CA 1.528 53.602 52.037 0.063 0.000 0.710 179 A CB -0.479 18.564 19.000 0.072 0.000 0.780 179 A HN 0.799 nan 8.150 nan 0.000 0.473 180 S N -0.896 114.826 115.700 0.036 0.000 2.414 180 S HA 0.066 4.537 4.470 0.001 0.000 0.227 180 S C 0.724 175.320 174.600 -0.006 0.000 1.022 180 S CA 0.531 58.740 58.200 0.015 0.000 0.958 180 S CB -0.717 62.489 63.200 0.010 0.000 0.797 180 S HN 0.153 nan 8.310 nan 0.000 0.493 181 V N 2.650 122.553 119.914 -0.019 0.000 2.775 181 V HA 0.258 4.379 4.120 0.001 0.000 0.299 181 V C 0.593 176.675 176.094 -0.020 0.000 1.062 181 V CA -0.730 61.549 62.300 -0.035 0.000 1.063 181 V CB 0.749 32.532 31.823 -0.067 0.000 0.994 181 V HN 0.443 nan 8.190 nan 0.000 0.483 182 I N 3.634 124.191 120.570 -0.021 0.000 2.668 182 I HA 0.221 4.391 4.170 0.001 0.000 0.285 182 I C 1.442 177.556 176.117 -0.005 0.000 1.168 182 I CA 1.521 62.815 61.300 -0.010 0.000 1.424 182 I CB 0.110 38.103 38.000 -0.012 0.000 1.377 182 I HN 1.000 nan 8.210 nan 0.000 0.560 183 G N 4.225 113.031 108.800 0.010 0.000 2.176 183 G HA2 -0.194 3.767 3.960 0.001 0.000 0.253 183 G HA3 -0.194 3.767 3.960 0.001 0.000 0.253 183 G C 0.534 175.457 174.900 0.039 0.000 0.979 183 G CA -0.104 45.015 45.100 0.032 0.000 0.641 183 G HN 0.989 nan 8.290 nan 0.000 0.530 184 G N -0.272 108.537 108.800 0.016 0.000 2.539 184 G HA2 0.596 4.556 3.960 0.001 0.000 0.258 184 G HA3 0.596 4.556 3.960 0.001 0.000 0.258 184 G C 0.968 175.879 174.900 0.017 0.000 1.202 184 G CA 0.911 46.022 45.100 0.018 0.000 0.851 184 G HN 1.348 nan 8.290 nan 0.000 0.556 185 S N -0.327 115.379 115.700 0.009 0.000 2.631 185 S HA 0.286 4.757 4.470 0.001 0.000 0.246 185 S C 0.401 174.971 174.600 -0.050 0.000 1.068 185 S CA -0.181 58.004 58.200 -0.026 0.000 0.995 185 S CB 0.192 63.355 63.200 -0.062 0.000 0.944 185 S HN 0.394 nan 8.310 nan 0.000 0.529 186 I N 3.441 123.973 120.570 -0.064 0.000 2.436 186 I HA 0.388 4.559 4.170 0.001 0.000 0.289 186 I C 0.357 176.493 176.117 0.031 0.000 1.010 186 I CA -0.689 60.514 61.300 -0.162 0.000 1.098 186 I CB 2.141 39.768 38.000 -0.622 0.000 1.266 186 I HN 0.123 nan 8.210 nan 0.000 0.434 187 T N 0.978 115.575 114.554 0.071 0.000 2.748 187 T HA 0.118 4.468 4.350 0.001 0.000 0.304 187 T C 1.172 176.060 174.700 0.313 0.000 1.041 187 T CA -0.532 61.681 62.100 0.189 0.000 1.033 187 T CB 0.968 69.959 68.868 0.206 0.000 0.995 187 T HN 0.526 nan 8.240 nan 0.000 0.536 188 S N -0.008 115.886 115.700 0.322 0.000 2.368 188 S HA -0.081 4.390 4.470 0.001 0.000 0.225 188 S C 1.504 176.333 174.600 0.381 0.000 1.030 188 S CA 1.048 59.467 58.200 0.364 0.000 0.999 188 S CB -0.891 62.450 63.200 0.236 0.000 0.844 188 S HN 0.747 nan 8.310 nan 0.000 0.459 189 Y N 2.633 123.047 120.300 0.190 0.000 2.069 189 Y HA -0.229 4.321 4.550 0.001 0.000 0.278 189 Y C 2.375 178.372 175.900 0.161 0.000 1.175 189 Y CA 1.447 59.647 58.100 0.167 0.000 1.134 189 Y CB -1.193 37.353 38.460 0.143 0.000 0.965 189 Y HN 0.194 nan 8.280 nan 0.000 0.498 190 G N -0.918 107.805 108.800 -0.129 0.000 2.442 190 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 190 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 190 G C 1.548 176.347 174.900 -0.169 0.000 1.141 190 G CA 1.007 45.932 45.100 -0.292 0.000 0.763 190 G HN 0.461 nan 8.290 nan 0.000 0.554 191 F N 0.760 120.745 119.950 0.058 0.000 2.234 191 F HA 0.041 4.569 4.527 0.001 0.000 0.299 191 F C 2.496 178.404 175.800 0.180 0.000 1.087 191 F CA 1.107 59.188 58.000 0.134 0.000 1.340 191 F CB -0.352 38.742 39.000 0.157 0.000 1.031 191 F HN 0.152 nan 8.300 nan 0.000 0.500 192 N N 0.240 119.140 118.700 0.335 0.000 2.188 192 N HA -0.132 4.608 4.740 0.001 0.000 0.184 192 N C 1.871 177.512 175.510 0.218 0.000 1.018 192 N CA 0.680 53.918 53.050 0.314 0.000 0.858 192 N CB -0.139 38.538 38.487 0.318 0.000 0.989 192 N HN 0.206 nan 8.380 nan 0.000 0.426 193 L N 0.589 121.860 121.223 0.080 0.000 2.042 193 L HA -0.193 4.147 4.340 0.001 0.000 0.210 193 L C 2.380 179.348 176.870 0.163 0.000 1.076 193 L CA 1.132 55.994 54.840 0.038 0.000 0.749 193 L CB -0.433 41.557 42.059 -0.115 0.000 0.893 193 L HN 0.278 nan 8.230 nan 0.000 0.432 194 M N -0.819 118.906 119.600 0.208 0.000 2.080 194 M HA -0.203 4.278 4.480 0.001 0.000 0.260 194 M C 2.369 179.111 176.300 0.736 0.000 1.068 194 M CA 1.560 57.097 55.300 0.395 0.000 1.109 194 M CB -0.499 32.190 32.600 0.149 0.000 1.342 194 M HN 0.080 nan 8.290 nan 0.000 0.405 195 V N -0.196 120.124 119.914 0.677 0.000 2.295 195 V HA -0.217 3.903 4.120 0.001 0.000 0.246 195 V C 2.349 178.724 176.094 0.469 0.000 1.049 195 V CA 1.594 64.309 62.300 0.691 0.000 1.024 195 V CB -0.560 31.523 31.823 0.434 0.000 0.648 195 V HN 0.272 nan 8.190 nan 0.000 0.447 196 V N -0.862 119.197 119.914 0.242 0.000 2.261 196 V HA -0.308 3.812 4.120 0.001 0.000 0.246 196 V C 2.203 178.292 176.094 -0.009 0.000 1.047 196 V CA 2.561 64.830 62.300 -0.052 0.000 1.015 196 V CB -0.827 30.795 31.823 -0.335 0.000 0.642 196 V HN 0.657 nan 8.190 nan 0.000 0.446 197 Y N 0.365 120.677 120.300 0.020 0.000 2.069 197 Y HA -0.406 4.144 4.550 0.001 0.000 0.278 197 Y C 2.511 178.396 175.900 -0.025 0.000 1.175 197 Y CA 2.353 60.471 58.100 0.029 0.000 1.134 197 Y CB -0.824 37.706 38.460 0.117 0.000 0.965 197 Y HN 0.390 nan 8.280 nan 0.000 0.498 198 Y N 0.459 120.755 120.300 -0.006 0.000 2.069 198 Y HA -0.343 4.208 4.550 0.001 0.000 0.278 198 Y C 2.150 177.832 175.900 -0.363 0.000 1.175 198 Y CA 2.294 60.156 58.100 -0.397 0.000 1.134 198 Y CB -0.904 37.570 38.460 0.024 0.000 0.965 198 Y HN 0.242 nan 8.280 nan 0.000 0.498 199 L N -0.775 120.193 121.223 -0.425 0.000 2.131 199 L HA -0.221 4.120 4.340 0.001 0.000 0.210 199 L C 2.323 178.935 176.870 -0.429 0.000 1.092 199 L CA 0.825 55.402 54.840 -0.439 0.000 0.759 199 L CB -0.552 41.476 42.059 -0.052 0.000 0.903 199 L HN 0.313 nan 8.230 nan 0.000 0.435 200 L N -0.687 120.309 121.223 -0.379 0.000 2.217 200 L HA -0.132 4.209 4.340 0.001 0.000 0.211 200 L C 2.470 179.108 176.870 -0.385 0.000 1.107 200 L CA 1.542 56.206 54.840 -0.293 0.000 0.783 200 L CB -0.612 41.318 42.059 -0.214 0.000 0.919 200 L HN 0.276 nan 8.230 nan 0.000 0.442 201 Q N -1.096 118.348 119.800 -0.594 0.000 2.354 201 Q HA 0.051 4.392 4.340 0.001 0.000 0.203 201 Q C 1.759 177.445 176.000 -0.523 0.000 0.933 201 Q CA 0.400 55.860 55.803 -0.571 0.000 0.901 201 Q CB 0.084 28.358 28.738 -0.774 0.000 1.007 201 Q HN 0.314 nan 8.270 nan 0.000 0.495 202 R N 0.816 120.905 120.500 -0.686 0.000 2.310 202 R HA 0.100 4.441 4.340 0.001 0.000 0.202 202 R C 0.163 176.088 176.300 -0.625 0.000 0.933 202 R CA -0.140 55.551 56.100 -0.680 0.000 1.054 202 R CB -0.164 29.552 30.300 -0.974 0.000 0.985 202 R HN 0.288 nan 8.270 nan 0.000 0.489 203 N N 0.812 119.245 118.700 -0.445 0.000 2.747 203 N HA -0.210 4.531 4.740 0.001 0.000 0.249 203 N C -0.218 175.172 175.510 -0.199 0.000 1.107 203 N CA 0.608 53.498 53.050 -0.267 0.000 0.707 203 N CB -1.234 37.148 38.487 -0.175 0.000 1.054 203 N HN 0.558 nan 8.380 nan 0.000 0.555 204 H N -0.698 118.301 119.070 -0.119 0.000 2.539 204 H HA 0.337 4.894 4.556 0.001 0.000 0.269 204 H C 0.307 175.622 175.328 -0.021 0.000 0.980 204 H CA 0.361 56.372 56.048 -0.062 0.000 1.152 204 H CB 0.547 30.268 29.762 -0.067 0.000 1.407 204 H HN 0.131 nan 8.280 nan 0.000 0.564 205 L N 1.111 122.372 121.223 0.064 0.000 2.472 205 L HA 0.275 4.616 4.340 0.001 0.000 0.260 205 L C -0.883 176.050 176.870 0.106 0.000 0.963 205 L CA -1.136 53.764 54.840 0.100 0.000 0.829 205 L CB 2.382 44.500 42.059 0.099 0.000 1.348 205 L HN 0.023 nan 8.230 nan 0.000 0.408 206 Q N 1.688 121.567 119.800 0.131 0.000 2.288 206 Q HA 0.290 4.630 4.340 0.001 0.000 0.254 206 Q C -0.562 175.582 176.000 0.240 0.000 0.932 206 Q CA -0.423 55.466 55.803 0.142 0.000 0.902 206 Q CB 1.624 30.413 28.738 0.084 0.000 1.203 206 Q HN 0.389 nan 8.270 nan 0.000 0.415 207 F N 2.360 122.381 119.950 0.118 0.000 2.608 207 F HA 0.018 4.546 4.527 0.001 0.000 0.380 207 F C -0.307 175.531 175.800 0.064 0.000 1.083 207 F CA 0.045 58.147 58.000 0.170 0.000 1.266 207 F CB 0.528 39.579 39.000 0.085 0.000 1.076 207 F HN 0.175 nan 8.300 nan 0.000 0.574 208 V N 8.327 127.796 119.914 -0.742 0.000 2.350 208 V HA 0.287 4.408 4.120 0.001 0.000 0.285 208 V C -2.139 173.355 176.094 -1.001 0.000 1.014 208 V CA -1.956 59.893 62.300 -0.752 0.000 0.831 208 V CB 1.126 32.422 31.823 -0.877 0.000 1.000 208 V HN 0.630 nan 8.190 nan 0.000 0.433 209 P HA 0.156 nan 4.420 nan 0.000 0.264 209 P C -2.172 175.010 177.300 -0.198 0.000 1.193 209 P CA -1.178 61.742 63.100 -0.298 0.000 0.763 209 P CB 0.270 31.991 31.700 0.034 0.000 0.810 210 P HA -0.173 nan 4.420 nan 0.000 0.221 210 P C 1.266 178.663 177.300 0.162 0.000 1.145 210 P CA 1.485 64.561 63.100 -0.040 0.000 0.795 210 P CB -0.209 31.295 31.700 -0.327 0.000 0.775 211 S N -1.838 113.918 115.700 0.092 0.000 2.489 211 S HA -0.095 4.375 4.470 0.001 0.000 0.228 211 S C 1.772 176.410 174.600 0.064 0.000 0.995 211 S CA 1.350 59.617 58.200 0.111 0.000 0.934 211 S CB -1.795 61.448 63.200 0.072 0.000 0.771 211 S HN 0.270 nan 8.310 nan 0.000 0.522 212 T N 0.069 114.638 114.554 0.025 0.000 3.113 212 T HA 0.231 4.582 4.350 0.001 0.000 0.263 212 T C 0.701 175.398 174.700 -0.006 0.000 1.143 212 T CA -0.013 62.084 62.100 -0.005 0.000 1.090 212 T CB -0.603 68.240 68.868 -0.043 0.000 0.922 212 T HN 0.292 nan 8.240 nan 0.000 0.521 213 I N 2.891 123.474 120.570 0.020 0.000 2.352 213 I HA 0.388 4.559 4.170 0.001 0.000 0.290 213 I C -0.357 175.739 176.117 -0.035 0.000 1.036 213 I CA -0.434 60.862 61.300 -0.006 0.000 1.336 213 I CB 0.736 38.746 38.000 0.018 0.000 1.407 213 I HN 0.214 nan 8.210 nan 0.000 0.497 214 D N 6.037 126.412 120.400 -0.042 0.000 2.593 214 D HA 0.221 4.862 4.640 0.001 0.000 0.251 214 D C 0.659 176.925 176.300 -0.056 0.000 1.140 214 D CA -0.537 53.434 54.000 -0.048 0.000 0.855 214 D CB 2.294 43.079 40.800 -0.024 0.000 1.267 214 D HN 0.194 nan 8.370 nan 0.000 0.532 215 V N 3.023 122.877 119.914 -0.099 0.000 2.626 215 V HA -0.172 3.949 4.120 0.001 0.000 0.252 215 V C 2.273 178.325 176.094 -0.069 0.000 1.067 215 V CA 2.060 64.282 62.300 -0.130 0.000 1.081 215 V CB -0.587 31.089 31.823 -0.245 0.000 0.686 215 V HN 0.715 nan 8.190 nan 0.000 0.468 216 S N -0.145 115.529 115.700 -0.042 0.000 2.547 216 S HA -0.064 4.407 4.470 0.001 0.000 0.235 216 S C 1.714 176.339 174.600 0.042 0.000 0.980 216 S CA 0.575 58.779 58.200 0.006 0.000 0.941 216 S CB -0.137 63.060 63.200 -0.004 0.000 0.763 216 S HN 0.470 nan 8.310 nan 0.000 0.532 217 R N 1.031 121.552 120.500 0.035 0.000 2.476 217 R HA 0.341 4.682 4.340 0.001 0.000 0.276 217 R C 0.315 176.649 176.300 0.058 0.000 0.941 217 R CA 0.145 56.269 56.100 0.039 0.000 1.088 217 R CB 0.205 30.514 30.300 0.015 0.000 1.216 217 R HN 0.536 nan 8.270 nan 0.000 0.533 218 V N -0.334 119.640 119.914 0.099 0.000 2.644 218 V HA 0.402 4.523 4.120 0.001 0.000 0.295 218 V C 0.171 176.362 176.094 0.162 0.000 1.053 218 V CA -1.144 61.231 62.300 0.125 0.000 0.987 218 V CB 1.909 33.814 31.823 0.136 0.000 1.006 218 V HN -0.064 nan 8.190 nan 0.000 0.472 219 E N 5.614 125.856 120.200 0.071 0.000 2.290 219 E HA 0.321 4.672 4.350 0.001 0.000 0.277 219 E C -1.626 174.918 176.600 -0.093 0.000 1.035 219 E CA -1.806 54.584 56.400 -0.017 0.000 0.873 219 E CB 1.389 31.070 29.700 -0.032 0.000 1.029 219 E HN 0.613 nan 8.360 nan 0.000 0.419 220 P HA -0.138 nan 4.420 nan 0.000 0.217 220 P C -0.141 176.964 177.300 -0.325 0.000 1.148 220 P CA 0.899 63.626 63.100 -0.621 0.000 0.828 220 P CB 0.251 31.538 31.700 -0.689 0.000 0.783 221 L N -0.138 120.893 121.223 -0.321 0.000 2.485 221 L HA 0.524 4.864 4.340 0.001 0.000 0.260 221 L C -2.873 173.896 176.870 -0.167 0.000 0.998 221 L CA -2.291 52.374 54.840 -0.290 0.000 0.883 221 L CB 1.518 43.251 42.059 -0.544 0.000 1.196 221 L HN -0.257 nan 8.230 nan 0.000 0.443 222 P HA 0.507 nan 4.420 nan 0.000 0.276 222 P C -2.554 174.734 177.300 -0.021 0.000 1.252 222 P CA -1.145 61.932 63.100 -0.039 0.000 0.802 222 P CB -0.252 31.446 31.700 -0.004 0.000 1.035 223 P HA 0.062 nan 4.420 nan 0.000 0.272 223 P C -0.267 177.070 177.300 0.062 0.000 1.240 223 P CA -0.006 63.109 63.100 0.026 0.000 0.791 223 P CB 0.207 31.919 31.700 0.020 0.000 0.978 224 H N 1.661 120.721 119.070 -0.017 0.000 2.803 224 H HA 0.174 4.730 4.556 0.001 0.000 0.330 224 H C -0.702 174.623 175.328 -0.005 0.000 1.057 224 H CA -0.123 55.918 56.048 -0.011 0.000 1.458 224 H CB 0.256 30.005 29.762 -0.022 0.000 1.470 224 H HN 0.233 nan 8.280 nan 0.000 0.560 225 L N 8.493 129.496 121.223 -0.368 0.000 2.277 225 L HA 0.302 4.643 4.340 0.001 0.000 0.284 225 L C -2.241 174.342 176.870 -0.478 0.000 1.028 225 L CA -2.138 52.534 54.840 -0.280 0.000 0.835 225 L CB 1.279 43.258 42.059 -0.133 0.000 1.215 225 L HN 0.506 nan 8.230 nan 0.000 0.425 226 P HA 0.096 nan 4.420 nan 0.000 0.268 226 P C -0.655 176.555 177.300 -0.151 0.000 1.205 226 P CA -0.016 62.961 63.100 -0.205 0.000 0.771 226 P CB 0.754 32.469 31.700 0.025 0.000 0.858 227 L N 3.416 124.570 121.223 -0.115 0.000 2.287 227 L HA 0.256 4.597 4.340 0.001 0.000 0.287 227 L C 0.602 177.518 176.870 0.077 0.000 1.022 227 L CA -0.641 54.136 54.840 -0.104 0.000 0.814 227 L CB 0.943 42.861 42.059 -0.236 0.000 1.217 227 L HN 0.309 nan 8.230 nan 0.000 0.420 228 E N 3.163 123.453 120.200 0.150 0.000 2.283 228 E HA 0.224 4.575 4.350 0.001 0.000 0.267 228 E C -0.400 176.405 176.600 0.341 0.000 1.045 228 E CA -0.665 55.852 56.400 0.195 0.000 0.884 228 E CB 1.210 30.988 29.700 0.131 0.000 1.106 228 E HN 0.348 nan 8.360 nan 0.000 0.408 229 E N 2.175 122.485 120.200 0.183 0.000 2.384 229 E HA 0.140 4.491 4.350 0.001 0.000 0.266 229 E C -2.061 174.531 176.600 -0.013 0.000 1.012 229 E CA -1.597 54.831 56.400 0.046 0.000 0.901 229 E CB 0.243 29.942 29.700 -0.002 0.000 0.967 229 E HN 0.099 nan 8.360 nan 0.000 0.435 230 P HA -0.018 nan 4.420 nan 0.000 0.261 230 P C -0.253 176.998 177.300 -0.081 0.000 1.183 230 P CA 0.272 63.290 63.100 -0.137 0.000 0.761 230 P CB 0.663 32.198 31.700 -0.274 0.000 0.785 231 A N 3.250 126.050 122.820 -0.034 0.000 2.195 231 A HA -0.022 4.299 4.320 0.001 0.000 0.210 231 A C 1.074 178.643 177.584 -0.025 0.000 1.165 231 A CA 0.404 52.427 52.037 -0.022 0.000 0.806 231 A CB -0.339 18.660 19.000 -0.002 0.000 0.847 231 A HN 0.549 nan 8.150 nan 0.000 0.482 232 D N -0.606 119.776 120.400 -0.031 0.000 2.395 232 D HA 0.036 4.677 4.640 0.001 0.000 0.226 232 D C 0.077 176.354 176.300 -0.038 0.000 1.146 232 D CA 0.009 53.993 54.000 -0.027 0.000 0.830 232 D CB -0.365 40.423 40.800 -0.020 0.000 0.958 232 D HN 0.295 nan 8.370 nan 0.000 0.501 233 E N -0.607 119.562 120.200 -0.052 0.000 2.883 233 E HA -0.225 4.126 4.350 0.001 0.000 0.271 233 E C 0.891 177.449 176.600 -0.071 0.000 1.049 233 E CA 0.934 57.299 56.400 -0.059 0.000 0.817 233 E CB -1.638 28.038 29.700 -0.040 0.000 1.407 233 E HN 0.729 nan 8.360 nan 0.000 0.434 234 G N -0.226 108.522 108.800 -0.087 0.000 2.132 234 G HA2 -0.334 3.627 3.960 0.001 0.000 0.228 234 G HA3 -0.334 3.627 3.960 0.001 0.000 0.228 234 G C 0.598 175.466 174.900 -0.053 0.000 1.000 234 G CA 0.517 45.561 45.100 -0.095 0.000 0.693 234 G HN 0.273 nan 8.290 nan 0.000 0.515 235 L N 0.696 121.897 121.223 -0.036 0.000 2.072 235 L HA 0.228 4.569 4.340 0.001 0.000 0.205 235 L C 2.515 179.380 176.870 -0.008 0.000 1.079 235 L CA 2.842 57.672 54.840 -0.017 0.000 0.752 235 L CB -0.276 41.776 42.059 -0.011 0.000 0.906 235 L HN 0.469 nan 8.230 nan 0.000 0.436 236 E N -0.623 119.570 120.200 -0.012 0.000 2.118 236 E HA -0.261 4.090 4.350 0.001 0.000 0.195 236 E C 2.247 178.850 176.600 0.006 0.000 0.992 236 E CA 1.431 57.827 56.400 -0.005 0.000 0.804 236 E CB -0.147 29.548 29.700 -0.009 0.000 0.741 236 E HN 0.564 nan 8.360 nan 0.000 0.458 237 L N -0.320 120.900 121.223 -0.005 0.000 2.023 237 L HA -0.025 4.316 4.340 0.001 0.000 0.205 237 L C 2.358 179.237 176.870 0.015 0.000 1.073 237 L CA 1.620 56.463 54.840 0.004 0.000 0.745 237 L CB -0.536 41.498 42.059 -0.041 0.000 0.900 237 L HN 0.268 nan 8.230 nan 0.000 0.435 238 G N -1.681 107.121 108.800 0.004 0.000 2.572 238 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 238 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 238 G C 1.368 176.286 174.900 0.030 0.000 1.133 238 G CA 0.881 45.986 45.100 0.007 0.000 0.791 238 G HN 0.395 nan 8.290 nan 0.000 0.538 239 T N 0.461 115.040 114.554 0.041 0.000 2.904 239 T HA -0.056 4.295 4.350 0.001 0.000 0.267 239 T C 2.312 177.081 174.700 0.116 0.000 1.059 239 T CA 1.102 63.243 62.100 0.068 0.000 1.137 239 T CB -0.059 68.846 68.868 0.062 0.000 0.879 239 T HN 0.331 nan 8.240 nan 0.000 0.467 240 Q N 0.437 120.308 119.800 0.118 0.000 2.033 240 Q HA -0.006 4.335 4.340 0.001 0.000 0.196 240 Q C 2.658 178.746 176.000 0.147 0.000 0.970 240 Q CA 0.909 56.828 55.803 0.194 0.000 0.828 240 Q CB -0.441 28.399 28.738 0.169 0.000 0.895 240 Q HN 0.299 nan 8.270 nan 0.000 0.440 241 V N 1.703 121.655 119.914 0.064 0.000 2.250 241 V HA -0.321 3.800 4.120 0.001 0.000 0.250 241 V C 2.260 178.397 176.094 0.072 0.000 1.060 241 V CA 1.845 64.154 62.300 0.014 0.000 1.030 241 V CB -0.643 31.157 31.823 -0.040 0.000 0.643 241 V HN 0.387 nan 8.190 nan 0.000 0.445 242 L N -0.384 120.884 121.223 0.075 0.000 2.191 242 L HA -0.178 4.163 4.340 0.001 0.000 0.212 242 L C 2.256 179.217 176.870 0.152 0.000 1.103 242 L CA 1.705 56.601 54.840 0.094 0.000 0.769 242 L CB -0.503 41.599 42.059 0.072 0.000 0.908 242 L HN 0.436 nan 8.230 nan 0.000 0.438 243 D N -0.367 120.135 120.400 0.171 0.000 2.149 243 D HA -0.189 4.452 4.640 0.001 0.000 0.206 243 D C 1.960 178.330 176.300 0.116 0.000 0.967 243 D CA 0.703 54.845 54.000 0.237 0.000 0.848 243 D CB -0.028 40.977 40.800 0.342 0.000 0.998 243 D HN 0.143 nan 8.370 nan 0.000 0.474 244 F N 1.299 121.021 119.950 -0.381 0.000 2.024 244 F HA -0.313 4.215 4.527 0.001 0.000 0.296 244 F C 2.046 177.810 175.800 -0.059 0.000 1.137 244 F CA 1.909 59.517 58.000 -0.654 0.000 1.200 244 F CB -0.454 38.301 39.000 -0.409 0.000 0.954 244 F HN -0.015 nan 8.300 nan 0.000 0.497 245 L N -0.521 120.795 121.223 0.156 0.000 2.043 245 L HA -0.291 4.049 4.340 0.001 0.000 0.212 245 L C 2.526 179.463 176.870 0.113 0.000 1.075 245 L CA 1.879 56.788 54.840 0.114 0.000 0.752 245 L CB -1.371 40.759 42.059 0.118 0.000 0.891 245 L HN 0.390 nan 8.230 nan 0.000 0.432 246 H N -0.074 119.060 119.070 0.106 0.000 2.293 246 H HA -0.271 4.286 4.556 0.001 0.000 0.300 246 H C 2.091 177.501 175.328 0.136 0.000 1.082 246 H CA 1.968 58.118 56.048 0.170 0.000 1.308 246 H CB -0.351 29.530 29.762 0.199 0.000 1.375 246 H HN 0.225 nan 8.280 nan 0.000 0.495 247 F N 0.104 119.943 119.950 -0.185 0.000 2.091 247 F HA -0.206 4.322 4.527 0.002 0.000 0.299 247 F C 1.581 177.171 175.800 -0.351 0.000 1.103 247 F CA 1.565 59.389 58.000 -0.293 0.000 1.228 247 F CB -0.564 38.310 39.000 -0.210 0.000 0.984 247 F HN 0.192 nan 8.300 nan 0.000 0.477 248 F N -0.254 119.628 119.950 -0.115 0.000 2.661 248 F HA 0.019 4.546 4.527 0.001 0.000 0.298 248 F C 1.848 177.642 175.800 -0.011 0.000 1.137 248 F CA 0.669 58.635 58.000 -0.057 0.000 1.454 248 F CB -0.425 38.538 39.000 -0.062 0.000 1.103 248 F HN 0.000 nan 8.300 nan 0.000 0.577 249 L N -1.930 119.246 121.223 -0.079 0.000 2.286 249 L HA 0.009 4.350 4.340 0.001 0.000 0.203 249 L C 1.107 177.667 176.870 -0.516 0.000 1.068 249 L CA 0.884 55.540 54.840 -0.307 0.000 0.811 249 L CB -0.106 41.620 42.059 -0.555 0.000 0.989 249 L HN 0.075 nan 8.230 nan 0.000 0.467 250 H N -2.408 116.547 119.070 -0.192 0.000 2.923 250 H HA 0.197 4.754 4.556 0.001 0.000 0.268 250 H C 1.036 176.190 175.328 -0.290 0.000 1.148 250 H CA -0.011 55.912 56.048 -0.208 0.000 1.146 250 H CB 1.203 30.868 29.762 -0.161 0.000 1.607 250 H HN 0.146 nan 8.280 nan 0.000 0.566 251 E N -0.057 119.933 120.200 -0.349 0.000 2.444 251 E HA 0.095 4.446 4.350 0.001 0.000 0.203 251 E C -0.366 175.947 176.600 -0.479 0.000 0.847 251 E CA -0.284 55.867 56.400 -0.416 0.000 1.142 251 E CB 0.609 29.985 29.700 -0.540 0.000 1.125 251 E HN 0.100 nan 8.360 nan 0.000 0.521 252 F N 2.898 122.355 119.950 -0.822 0.000 2.533 252 F HA 0.079 4.607 4.527 0.001 0.000 0.378 252 F C -0.092 175.563 175.800 -0.243 0.000 1.070 252 F CA -0.393 57.292 58.000 -0.526 0.000 1.172 252 F CB 0.564 39.304 39.000 -0.433 0.000 1.085 252 F HN -0.164 nan 8.300 nan 0.000 0.552 253 D N 4.022 123.985 120.400 -0.729 0.000 2.453 253 D HA 0.047 4.688 4.640 0.001 0.000 0.223 253 D C 1.116 176.890 176.300 -0.877 0.000 1.183 253 D CA 0.228 53.878 54.000 -0.583 0.000 0.933 253 D CB 0.603 41.191 40.800 -0.354 0.000 1.038 253 D HN 0.546 nan 8.370 nan 0.000 0.513 254 S N 2.043 117.322 115.700 -0.702 0.000 2.507 254 S HA -0.122 4.349 4.470 0.001 0.000 0.235 254 S C 1.155 175.591 174.600 -0.273 0.000 0.988 254 S CA 0.521 58.380 58.200 -0.567 0.000 0.944 254 S CB 0.163 63.349 63.200 -0.023 0.000 0.762 254 S HN 0.419 nan 8.310 nan 0.000 0.526 255 D N 1.048 121.318 120.400 -0.217 0.000 2.305 255 D HA 0.136 4.776 4.640 0.001 0.000 0.206 255 D C 1.628 177.864 176.300 -0.107 0.000 0.974 255 D CA 0.676 54.614 54.000 -0.103 0.000 0.871 255 D CB 0.177 40.936 40.800 -0.067 0.000 0.947 255 D HN 0.511 nan 8.370 nan 0.000 0.516 256 K N -0.192 120.101 120.400 -0.177 0.000 2.425 256 K HA 0.175 4.496 4.320 0.001 0.000 0.201 256 K C 0.474 176.986 176.600 -0.146 0.000 1.128 256 K CA 0.053 56.260 56.287 -0.135 0.000 1.000 256 K CB 1.435 33.862 32.500 -0.121 0.000 0.961 256 K HN 0.068 nan 8.250 nan 0.000 0.555 257 Q N 0.889 120.537 119.800 -0.254 0.000 2.351 257 Q HA 0.463 4.803 4.340 0.001 0.000 0.273 257 Q C -1.040 174.940 176.000 -0.034 0.000 1.077 257 Q CA -0.849 54.845 55.803 -0.182 0.000 0.843 257 Q CB 3.126 31.714 28.738 -0.250 0.000 1.367 257 Q HN -0.183 nan 8.270 nan 0.000 0.449 258 V N 2.153 122.117 119.914 0.084 0.000 2.495 258 V HA 0.372 4.493 4.120 0.001 0.000 0.298 258 V C -0.253 175.798 176.094 -0.071 0.000 1.031 258 V CA -0.722 61.637 62.300 0.097 0.000 0.871 258 V CB 1.607 33.454 31.823 0.040 0.000 0.988 258 V HN 0.652 nan 8.190 nan 0.000 0.432 259 I N 4.053 124.447 120.570 -0.294 0.000 2.494 259 I HA 0.236 4.407 4.170 0.001 0.000 0.289 259 I C 0.560 176.421 176.117 -0.428 0.000 1.106 259 I CA 0.974 61.791 61.300 -0.805 0.000 1.369 259 I CB 0.565 38.133 38.000 -0.719 0.000 1.410 259 I HN 0.627 nan 8.210 nan 0.000 0.523 260 S N 6.456 121.942 115.700 -0.356 0.000 2.548 260 S HA 0.606 5.077 4.470 0.001 0.000 0.286 260 S C 0.116 174.820 174.600 0.173 0.000 1.098 260 S CA -0.707 57.478 58.200 -0.026 0.000 0.930 260 S CB 1.429 64.619 63.200 -0.016 0.000 1.070 260 S HN 0.594 nan 8.310 nan 0.000 0.480 261 L N 3.681 125.000 121.223 0.159 0.000 2.906 261 L HA 0.302 4.643 4.340 0.001 0.000 0.255 261 L C 0.576 177.646 176.870 0.332 0.000 1.166 261 L CA 0.044 55.048 54.840 0.274 0.000 0.977 261 L CB -0.215 41.943 42.059 0.164 0.000 1.313 261 L HN 0.574 nan 8.230 nan 0.000 0.549 262 N N 0.456 119.283 118.700 0.211 0.000 2.467 262 N HA 0.072 4.812 4.740 0.001 0.000 0.184 262 N C 0.125 175.799 175.510 0.274 0.000 1.106 262 N CA 0.415 53.578 53.050 0.189 0.000 0.892 262 N CB 0.348 38.858 38.487 0.037 0.000 0.969 262 N HN 0.186 nan 8.380 nan 0.000 0.454 263 R N -0.355 120.233 120.500 0.147 0.000 2.643 263 R HA 0.317 4.658 4.340 0.001 0.000 0.269 263 R C -2.814 173.062 176.300 -0.707 0.000 1.037 263 R CA -1.580 54.352 56.100 -0.281 0.000 0.894 263 R CB 2.192 32.411 30.300 -0.136 0.000 1.238 263 R HN -0.051 nan 8.270 nan 0.000 0.459 264 P HA 0.294 nan 4.420 nan 0.000 0.276 264 P C -0.032 177.099 177.300 -0.283 0.000 1.252 264 P CA 0.186 62.888 63.100 -0.663 0.000 0.802 264 P CB 0.851 32.175 31.700 -0.626 0.000 1.035 265 G N 0.803 109.504 108.800 -0.165 0.000 2.855 265 G HA2 -0.161 3.800 3.960 0.001 0.000 0.352 265 G HA3 -0.161 3.800 3.960 0.001 0.000 0.352 265 G C -0.503 174.401 174.900 0.007 0.000 1.415 265 G CA -0.731 44.322 45.100 -0.079 0.000 0.871 265 G HN 0.537 nan 8.290 nan 0.000 0.543 266 I N 0.785 121.376 120.570 0.034 0.000 2.588 266 I HA 0.311 4.481 4.170 0.001 0.000 0.283 266 I C 1.184 177.322 176.117 0.034 0.000 1.119 266 I CA 0.346 61.698 61.300 0.087 0.000 1.419 266 I CB 0.296 38.330 38.000 0.057 0.000 1.394 266 I HN 0.523 nan 8.210 nan 0.000 0.562 267 T N 4.598 119.179 114.554 0.045 0.000 2.823 267 T HA 0.486 4.836 4.350 0.001 0.000 0.279 267 T C 0.364 175.038 174.700 -0.044 0.000 0.998 267 T CA -0.612 61.469 62.100 -0.031 0.000 0.994 267 T CB 1.677 70.508 68.868 -0.061 0.000 0.960 267 T HN 0.768 nan 8.240 nan 0.000 0.448 268 T N -0.063 114.440 114.554 -0.084 0.000 2.929 268 T HA 0.460 4.810 4.350 0.001 0.000 0.284 268 T C 1.056 175.692 174.700 -0.107 0.000 1.014 268 T CA -0.979 61.072 62.100 -0.081 0.000 1.051 268 T CB 1.574 70.398 68.868 -0.073 0.000 1.028 268 T HN 0.447 nan 8.240 nan 0.000 0.485 269 K N 0.222 120.590 120.400 -0.054 0.000 2.148 269 K HA -0.095 4.225 4.320 0.001 0.000 0.204 269 K C 2.086 178.650 176.600 -0.060 0.000 1.050 269 K CA 1.187 57.471 56.287 -0.005 0.000 0.942 269 K CB -0.047 32.489 32.500 0.061 0.000 0.724 269 K HN 0.724 nan 8.250 nan 0.000 0.446 270 E N 1.764 121.923 120.200 -0.068 0.000 2.072 270 E HA -0.218 4.132 4.350 0.001 0.000 0.191 270 E C 1.676 178.214 176.600 -0.103 0.000 0.985 270 E CA 1.657 58.016 56.400 -0.069 0.000 0.801 270 E CB -0.038 29.630 29.700 -0.055 0.000 0.750 270 E HN 0.405 nan 8.360 nan 0.000 0.452 271 E N 0.061 120.182 120.200 -0.131 0.000 2.418 271 E HA -0.106 4.244 4.350 0.001 0.000 0.197 271 E C 1.640 178.110 176.600 -0.216 0.000 1.026 271 E CA 0.557 56.868 56.400 -0.148 0.000 0.862 271 E CB -0.121 29.500 29.700 -0.131 0.000 0.799 271 E HN 0.378 nan 8.360 nan 0.000 0.518 272 L N 0.398 121.427 121.223 -0.323 0.000 2.554 272 L HA 0.098 4.438 4.340 0.001 0.000 0.225 272 L C 0.065 176.731 176.870 -0.340 0.000 1.104 272 L CA -0.033 54.497 54.840 -0.517 0.000 0.866 272 L CB 0.043 41.415 42.059 -1.145 0.000 1.047 272 L HN -0.002 nan 8.230 nan 0.000 0.468 273 D N -0.469 119.824 120.400 -0.179 0.000 2.716 273 D HA -0.187 4.454 4.640 0.001 0.000 0.239 273 D C -0.798 175.506 176.300 0.006 0.000 1.125 273 D CA 0.542 54.504 54.000 -0.063 0.000 0.681 273 D CB -0.897 39.880 40.800 -0.038 0.000 1.070 273 D HN 0.254 nan 8.370 nan 0.000 0.432 274 W N 1.375 122.434 121.300 -0.402 0.000 1.789 274 W HA 0.286 4.946 4.660 0.001 0.000 0.333 274 W C 0.922 177.157 176.519 -0.473 0.000 0.724 274 W CA -0.525 56.340 57.345 -0.800 0.000 2.024 274 W CB -0.317 28.799 29.460 -0.574 0.000 2.064 274 W HN -0.028 nan 8.180 nan 0.000 0.390 275 T N -3.427 111.056 114.554 -0.119 0.000 2.927 275 T HA 0.363 4.714 4.350 0.001 0.000 0.286 275 T C 1.273 176.044 174.700 0.119 0.000 1.040 275 T CA -0.747 61.373 62.100 0.032 0.000 1.010 275 T CB 2.637 71.523 68.868 0.031 0.000 1.177 275 T HN 0.077 nan 8.240 nan 0.000 0.546 276 K N 0.172 120.638 120.400 0.111 0.000 2.009 276 K HA -0.168 4.152 4.320 0.001 0.000 0.210 276 K C 2.479 179.152 176.600 0.122 0.000 1.049 276 K CA 1.853 58.209 56.287 0.116 0.000 0.929 276 K CB -0.655 31.892 32.500 0.079 0.000 0.714 276 K HN 0.634 nan 8.250 nan 0.000 0.440 277 S N 0.158 115.928 115.700 0.117 0.000 2.380 277 S HA -0.224 4.247 4.470 0.001 0.000 0.229 277 S C 1.965 176.719 174.600 0.256 0.000 1.043 277 S CA 1.659 59.957 58.200 0.162 0.000 1.038 277 S CB -0.346 62.945 63.200 0.151 0.000 0.872 277 S HN 0.450 nan 8.310 nan 0.000 0.456 278 A N 0.661 123.621 122.820 0.233 0.000 2.014 278 A HA 0.055 4.375 4.320 0.001 0.000 0.218 278 A C 1.951 179.744 177.584 0.348 0.000 1.163 278 A CA 1.241 53.459 52.037 0.301 0.000 0.652 278 A CB -0.597 18.497 19.000 0.158 0.000 0.808 278 A HN 0.747 nan 8.150 nan 0.000 0.449 279 E N 0.204 120.568 120.200 0.272 0.000 2.204 279 E HA -0.182 4.169 4.350 0.001 0.000 0.195 279 E C 0.790 177.388 176.600 -0.003 0.000 0.990 279 E CA 1.052 57.523 56.400 0.118 0.000 0.821 279 E CB -0.134 29.602 29.700 0.060 0.000 0.750 279 E HN 0.548 nan 8.360 nan 0.000 0.477 280 D N -0.635 119.747 120.400 -0.031 0.000 2.312 280 D HA -0.093 4.548 4.640 0.001 0.000 0.211 280 D C 0.998 177.053 176.300 -0.409 0.000 0.964 280 D CA 0.928 54.761 54.000 -0.278 0.000 0.877 280 D CB 0.046 40.544 40.800 -0.503 0.000 0.924 280 D HN 0.239 nan 8.370 nan 0.000 0.515 281 F N 0.219 120.183 119.950 0.023 0.000 2.740 281 F HA 0.342 4.870 4.527 0.001 0.000 0.304 281 F C 1.051 176.868 175.800 0.027 0.000 1.098 281 F CA -0.391 57.625 58.000 0.026 0.000 1.258 281 F CB 0.344 39.368 39.000 0.040 0.000 1.061 281 F HN -0.243 nan 8.300 nan 0.000 0.598 282 A N 1.930 124.867 122.820 0.194 0.000 2.320 282 A HA 0.703 5.023 4.320 0.001 0.000 0.287 282 A C 0.054 177.633 177.584 -0.009 0.000 1.181 282 A CA -0.208 51.898 52.037 0.115 0.000 0.831 282 A CB 0.265 19.361 19.000 0.159 0.000 1.102 282 A HN 0.221 nan 8.150 nan 0.000 0.513 283 R N 1.482 121.981 120.500 -0.002 0.000 2.725 283 R HA 0.699 5.039 4.340 0.001 0.000 0.277 283 R C -1.500 174.785 176.300 -0.024 0.000 0.987 283 R CA -0.646 55.432 56.100 -0.037 0.000 0.901 283 R CB 2.287 32.577 30.300 -0.017 0.000 1.207 283 R HN 0.789 nan 8.270 nan 0.000 0.463 284 M N 2.292 121.868 119.600 -0.040 0.000 2.284 284 M HA 0.196 4.677 4.480 0.001 0.000 0.229 284 M C -1.483 174.807 176.300 -0.016 0.000 0.984 284 M CA -0.010 55.278 55.300 -0.020 0.000 1.016 284 M CB 0.838 33.419 32.600 -0.033 0.000 2.379 284 M HN 0.772 nan 8.290 nan 0.000 0.459 285 N N 2.867 121.567 118.700 -0.001 0.000 2.862 285 N HA -0.106 4.635 4.740 0.001 0.000 0.246 285 N C 0.385 175.892 175.510 -0.005 0.000 1.101 285 N CA 1.376 54.427 53.050 0.002 0.000 0.679 285 N CB -1.009 37.479 38.487 0.002 0.000 0.986 285 N HN 1.193 nan 8.380 nan 0.000 0.557 286 G N -0.414 108.383 108.800 -0.005 0.000 2.361 286 G HA2 -0.321 3.640 3.960 0.001 0.000 0.294 286 G HA3 -0.321 3.640 3.960 0.001 0.000 0.294 286 G C -0.073 174.814 174.900 -0.022 0.000 1.004 286 G CA 1.289 46.383 45.100 -0.009 0.000 0.870 286 G HN 0.756 nan 8.290 nan 0.000 0.510 287 E N -1.253 118.926 120.200 -0.036 0.000 2.390 287 E HA 0.511 4.862 4.350 0.001 0.000 0.277 287 E C 0.112 176.652 176.600 -0.101 0.000 0.939 287 E CA -1.101 55.266 56.400 -0.055 0.000 0.769 287 E CB 1.142 30.818 29.700 -0.040 0.000 1.251 287 E HN 0.208 nan 8.360 nan 0.000 0.450 288 K N 1.610 121.921 120.400 -0.149 0.000 2.414 288 K HA 0.196 4.516 4.320 0.001 0.000 0.272 288 K C -0.693 175.670 176.600 -0.395 0.000 0.993 288 K CA -0.262 55.865 56.287 -0.266 0.000 0.964 288 K CB 0.885 33.195 32.500 -0.316 0.000 0.925 288 K HN 0.267 nan 8.250 nan 0.000 0.487 289 V N 4.223 123.858 119.914 -0.466 0.000 2.628 289 V HA 0.411 4.532 4.120 0.001 0.000 0.306 289 V C -1.180 174.424 176.094 -0.817 0.000 1.045 289 V CA -0.566 61.385 62.300 -0.582 0.000 0.905 289 V CB 1.494 33.023 31.823 -0.491 0.000 0.997 289 V HN 0.858 nan 8.190 nan 0.000 0.436 290 H N 5.169 123.920 119.070 -0.532 0.000 2.472 290 H HA 0.449 5.006 4.556 0.001 0.000 0.338 290 H C -1.364 173.635 175.328 -0.548 0.000 1.133 290 H CA -0.164 55.640 56.048 -0.407 0.000 1.216 290 H CB 1.856 31.496 29.762 -0.204 0.000 1.497 290 H HN 0.840 nan 8.280 nan 0.000 0.500 291 Y N 1.154 121.452 120.300 -0.003 0.000 2.669 291 Y HA 0.082 4.633 4.550 0.001 0.000 0.302 291 Y C 1.489 177.409 175.900 0.032 0.000 1.000 291 Y CA -0.388 57.670 58.100 -0.071 0.000 1.222 291 Y CB 0.523 38.918 38.460 -0.109 0.000 1.209 291 Y HN 0.450 nan 8.280 nan 0.000 0.571 292 Q N -0.217 119.684 119.800 0.169 0.000 2.137 292 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 292 Q C 0.218 176.382 176.000 0.274 0.000 0.960 292 Q CA 0.925 56.834 55.803 0.175 0.000 0.847 292 Q CB 0.605 29.411 28.738 0.115 0.000 0.915 292 Q HN 0.563 nan 8.270 nan 0.000 0.448 293 W N 0.723 122.054 121.300 0.053 0.000 2.591 293 W HA 0.306 4.966 4.660 0.001 0.000 0.311 293 W C -1.622 174.946 176.519 0.081 0.000 1.003 293 W CA -1.064 56.336 57.345 0.091 0.000 1.332 293 W CB 0.990 30.465 29.460 0.026 0.000 1.272 293 W HN -0.206 nan 8.180 nan 0.000 0.412 294 C N 6.942 126.228 119.300 -0.023 0.000 2.285 294 C HA 0.578 5.039 4.460 0.001 0.000 0.335 294 C C 0.377 175.403 174.990 0.059 0.000 1.267 294 C CA -0.128 58.956 59.018 0.110 0.000 1.762 294 C CB -0.349 27.593 27.740 0.336 0.000 2.365 294 C HN 0.440 nan 8.230 nan 0.000 0.527 295 I N 2.966 123.608 120.570 0.119 0.000 2.468 295 I HA 0.288 4.459 4.170 0.001 0.000 0.285 295 I C -0.062 176.183 176.117 0.213 0.000 1.039 295 I CA -0.131 61.206 61.300 0.061 0.000 1.074 295 I CB 1.241 39.222 38.000 -0.032 0.000 1.228 295 I HN 0.625 nan 8.210 nan 0.000 0.436 296 E N 6.206 126.530 120.200 0.206 0.000 2.194 296 E HA 0.062 4.412 4.350 0.001 0.000 0.284 296 E C -0.644 176.044 176.600 0.147 0.000 1.035 296 E CA -0.530 56.032 56.400 0.270 0.000 0.836 296 E CB 0.984 30.720 29.700 0.060 0.000 1.070 296 E HN 0.503 nan 8.360 nan 0.000 0.401 297 D N 5.258 125.775 120.400 0.195 0.000 2.425 297 D HA 0.007 4.648 4.640 0.001 0.000 0.247 297 D C -1.643 174.714 176.300 0.096 0.000 1.147 297 D CA -1.542 52.562 54.000 0.172 0.000 0.879 297 D CB 1.408 42.351 40.800 0.239 0.000 1.179 297 D HN 0.334 nan 8.370 nan 0.000 0.456 298 P HA -0.073 nan 4.420 nan 0.000 0.222 298 P C 0.081 177.127 177.300 -0.423 0.000 1.147 298 P CA 1.118 64.064 63.100 -0.257 0.000 0.790 298 P CB 0.137 31.574 31.700 -0.438 0.000 0.780 299 Y N -2.052 118.315 120.300 0.110 0.000 2.494 299 Y HA 0.216 4.767 4.550 0.001 0.000 0.271 299 Y C 1.129 177.073 175.900 0.073 0.000 1.113 299 Y CA -0.342 57.803 58.100 0.075 0.000 1.240 299 Y CB 0.091 38.583 38.460 0.054 0.000 1.268 299 Y HN -0.204 nan 8.280 nan 0.000 0.510 300 E N 1.184 121.516 120.200 0.220 0.000 2.319 300 E HA 0.183 4.534 4.350 0.001 0.000 0.268 300 E C -0.877 175.811 176.600 0.147 0.000 1.050 300 E CA -0.749 55.753 56.400 0.170 0.000 0.878 300 E CB 2.037 31.841 29.700 0.173 0.000 1.066 300 E HN -0.022 nan 8.360 nan 0.000 0.406 301 L N 3.608 124.908 121.223 0.128 0.000 2.385 301 L HA 0.062 4.403 4.340 0.001 0.000 0.281 301 L C 0.347 177.315 176.870 0.164 0.000 1.106 301 L CA 0.492 55.404 54.840 0.119 0.000 0.856 301 L CB -0.898 41.217 42.059 0.093 0.000 1.186 301 L HN 0.668 nan 8.230 nan 0.000 0.453 302 N N 2.826 121.647 118.700 0.202 0.000 2.747 302 N HA -0.245 4.496 4.740 0.001 0.000 0.249 302 N C -1.056 174.707 175.510 0.423 0.000 1.107 302 N CA 0.994 54.246 53.050 0.336 0.000 0.707 302 N CB -1.317 37.323 38.487 0.255 0.000 1.054 302 N HN 0.515 nan 8.380 nan 0.000 0.555 303 L N 0.788 122.228 121.223 0.362 0.000 2.275 303 L HA 0.543 4.883 4.340 0.001 0.000 0.288 303 L C -0.089 176.957 176.870 0.294 0.000 1.046 303 L CA -0.567 54.431 54.840 0.264 0.000 0.805 303 L CB 1.064 43.242 42.059 0.199 0.000 1.193 303 L HN 0.280 nan 8.230 nan 0.000 0.426 304 N N 3.594 122.330 118.700 0.060 0.000 2.426 304 N HA 0.191 4.932 4.740 0.001 0.000 0.257 304 N C 0.526 176.017 175.510 -0.032 0.000 1.002 304 N CA -0.355 52.623 53.050 -0.119 0.000 0.942 304 N CB 1.533 39.699 38.487 -0.535 0.000 1.112 304 N HN 0.464 nan 8.380 nan 0.000 0.499 305 V N 2.390 122.322 119.914 0.030 0.000 2.719 305 V HA 0.071 4.192 4.120 0.001 0.000 0.252 305 V C 1.669 177.754 176.094 -0.014 0.000 1.065 305 V CA 1.627 63.937 62.300 0.017 0.000 1.086 305 V CB -0.447 31.361 31.823 -0.024 0.000 0.700 305 V HN 0.780 nan 8.190 nan 0.000 0.467 306 G N 0.837 109.636 108.800 -0.001 0.000 3.562 306 G HA2 0.078 4.039 3.960 0.001 0.000 0.279 306 G HA3 0.078 4.039 3.960 0.001 0.000 0.279 306 G C 1.260 176.147 174.900 -0.020 0.000 1.314 306 G CA -0.158 44.968 45.100 0.043 0.000 1.189 306 G HN 0.599 nan 8.290 nan 0.000 0.562 307 R N -0.870 119.579 120.500 -0.084 0.000 2.240 307 R HA 0.090 4.431 4.340 0.001 0.000 0.203 307 R C 0.811 177.087 176.300 -0.040 0.000 1.011 307 R CA 0.450 56.456 56.100 -0.157 0.000 1.007 307 R CB -0.073 30.097 30.300 -0.217 0.000 0.911 307 R HN 0.113 nan 8.270 nan 0.000 0.468 308 N N 1.130 119.820 118.700 -0.015 0.000 2.336 308 N HA 0.042 4.783 4.740 0.001 0.000 0.189 308 N C -0.270 175.194 175.510 -0.077 0.000 1.113 308 N CA 0.198 53.249 53.050 0.002 0.000 0.858 308 N CB 0.892 39.373 38.487 -0.009 0.000 0.970 308 N HN -0.005 nan 8.380 nan 0.000 0.471 309 V N 3.164 123.030 119.914 -0.079 0.000 2.341 309 V HA 0.007 4.127 4.120 0.001 0.000 0.248 309 V C 1.168 177.120 176.094 -0.236 0.000 1.107 309 V CA -0.213 62.011 62.300 -0.128 0.000 1.069 309 V CB -0.859 30.938 31.823 -0.044 0.000 1.177 309 V HN 0.242 nan 8.190 nan 0.000 0.492 310 T N 3.670 117.965 114.554 -0.432 0.000 2.701 310 T HA 0.199 4.550 4.350 0.001 0.000 0.303 310 T C -1.335 173.145 174.700 -0.365 0.000 1.030 310 T CA -1.329 60.358 62.100 -0.688 0.000 1.010 310 T CB 0.751 69.252 68.868 -0.611 0.000 1.007 310 T HN 0.361 nan 8.240 nan 0.000 0.532 311 P HA -0.050 nan 4.420 nan 0.000 0.216 311 P C 1.788 178.940 177.300 -0.247 0.000 1.150 311 P CA 0.327 63.321 63.100 -0.178 0.000 0.837 311 P CB -0.154 31.480 31.700 -0.110 0.000 0.786 312 L N 0.463 121.489 121.223 -0.329 0.000 1.997 312 L HA -0.230 4.111 4.340 0.001 0.000 0.216 312 L C 1.993 178.365 176.870 -0.830 0.000 1.074 312 L CA 2.204 56.726 54.840 -0.531 0.000 0.763 312 L CB -1.031 40.722 42.059 -0.511 0.000 0.890 312 L HN -0.129 nan 8.230 nan 0.000 0.434 313 K N -1.161 118.863 120.400 -0.626 0.000 2.217 313 K HA -0.155 4.166 4.320 0.001 0.000 0.202 313 K C 2.183 178.617 176.600 -0.277 0.000 1.051 313 K CA 0.917 56.913 56.287 -0.486 0.000 0.952 313 K CB -0.153 32.187 32.500 -0.268 0.000 0.736 313 K HN 0.197 nan 8.250 nan 0.000 0.453 314 R N 2.481 122.840 120.500 -0.233 0.000 2.081 314 R HA -0.171 4.170 4.340 0.001 0.000 0.235 314 R C 1.699 177.938 176.300 -0.101 0.000 1.131 314 R CA 2.206 58.223 56.100 -0.140 0.000 0.960 314 R CB -0.749 29.545 30.300 -0.010 0.000 0.856 314 R HN 0.255 nan 8.270 nan 0.000 0.436 315 D N -0.754 119.577 120.400 -0.115 0.000 2.106 315 D HA -0.215 4.426 4.640 0.001 0.000 0.191 315 D C 1.540 177.893 176.300 0.089 0.000 0.997 315 D CA 1.625 55.602 54.000 -0.038 0.000 0.834 315 D CB -0.186 40.570 40.800 -0.075 0.000 0.956 315 D HN 0.238 nan 8.370 nan 0.000 0.448 316 F N 0.191 120.101 119.950 -0.066 0.000 2.120 316 F HA -0.069 4.459 4.527 0.001 0.000 0.300 316 F C 2.276 178.075 175.800 -0.002 0.000 1.095 316 F CA 0.675 58.638 58.000 -0.061 0.000 1.249 316 F CB -1.352 37.654 39.000 0.010 0.000 0.995 316 F HN 0.146 nan 8.300 nan 0.000 0.480 317 L N 0.150 121.473 121.223 0.167 0.000 2.027 317 L HA -0.114 4.227 4.340 0.001 0.000 0.206 317 L C 2.609 179.523 176.870 0.073 0.000 1.074 317 L CA 1.571 56.453 54.840 0.070 0.000 0.745 317 L CB -0.682 41.229 42.059 -0.247 0.000 0.898 317 L HN -0.021 nan 8.230 nan 0.000 0.433 318 R N -0.470 120.041 120.500 0.019 0.000 2.115 318 R HA -0.249 4.092 4.340 0.001 0.000 0.239 318 R C 2.558 178.901 176.300 0.073 0.000 1.133 318 R CA 2.240 58.370 56.100 0.049 0.000 0.935 318 R CB -0.350 29.975 30.300 0.042 0.000 0.853 318 R HN 0.322 nan 8.270 nan 0.000 0.433 319 R N -0.924 119.598 120.500 0.037 0.000 2.113 319 R HA -0.194 4.147 4.340 0.001 0.000 0.244 319 R C 2.392 178.681 176.300 -0.019 0.000 1.142 319 R CA 2.026 58.107 56.100 -0.032 0.000 0.953 319 R CB -0.332 29.893 30.300 -0.125 0.000 0.860 319 R HN 0.484 nan 8.270 nan 0.000 0.438 320 H N -0.019 119.130 119.070 0.131 0.000 2.395 320 H HA -0.048 4.509 4.556 0.001 0.000 0.299 320 H C 2.164 177.721 175.328 0.382 0.000 1.070 320 H CA 1.168 57.350 56.048 0.224 0.000 1.356 320 H CB -0.089 29.772 29.762 0.164 0.000 1.401 320 H HN 0.208 nan 8.280 nan 0.000 0.524 321 L N 0.602 122.082 121.223 0.429 0.000 2.191 321 L HA -0.158 4.183 4.340 0.001 0.000 0.212 321 L C 2.228 179.200 176.870 0.170 0.000 1.103 321 L CA 1.114 56.126 54.840 0.286 0.000 0.769 321 L CB -0.187 41.993 42.059 0.202 0.000 0.908 321 L HN 0.278 nan 8.230 nan 0.000 0.438 322 E N -0.077 120.215 120.200 0.152 0.000 2.076 322 E HA -0.163 4.187 4.350 0.001 0.000 0.190 322 E C 2.135 178.806 176.600 0.120 0.000 0.979 322 E CA 0.728 57.198 56.400 0.117 0.000 0.807 322 E CB 0.055 29.810 29.700 0.092 0.000 0.761 322 E HN 0.337 nan 8.360 nan 0.000 0.454 323 K N 0.565 121.053 120.400 0.147 0.000 2.147 323 K HA -0.076 4.245 4.320 0.001 0.000 0.205 323 K C 2.129 178.821 176.600 0.155 0.000 1.049 323 K CA 0.922 57.299 56.287 0.149 0.000 0.936 323 K CB -0.070 32.537 32.500 0.179 0.000 0.722 323 K HN 0.050 nan 8.250 nan 0.000 0.446 324 A N 1.377 124.299 122.820 0.172 0.000 2.015 324 A HA -0.142 4.178 4.320 0.001 0.000 0.219 324 A C 1.926 179.499 177.584 -0.019 0.000 1.163 324 A CA 1.009 53.059 52.037 0.023 0.000 0.646 324 A CB -0.299 18.538 19.000 -0.271 0.000 0.806 324 A HN 0.220 nan 8.150 nan 0.000 0.448 325 R N -0.309 120.209 120.500 0.029 0.000 2.127 325 R HA -0.122 4.219 4.340 0.001 0.000 0.238 325 R C 0.962 177.284 176.300 0.036 0.000 1.134 325 R CA 1.544 57.668 56.100 0.040 0.000 0.975 325 R CB -0.158 30.189 30.300 0.079 0.000 0.865 325 R HN 0.556 nan 8.270 nan 0.000 0.447 326 D N -1.225 119.201 120.400 0.043 0.000 2.338 326 D HA -0.057 4.584 4.640 0.001 0.000 0.224 326 D C 1.606 177.923 176.300 0.029 0.000 0.967 326 D CA 1.363 55.386 54.000 0.037 0.000 0.896 326 D CB -0.101 40.725 40.800 0.044 0.000 1.028 326 D HN 0.227 nan 8.370 nan 0.000 0.493 327 T N -1.139 113.437 114.554 0.036 0.000 3.219 327 T HA 0.440 4.791 4.350 0.001 0.000 0.249 327 T C 0.879 175.586 174.700 0.012 0.000 1.099 327 T CA 0.298 62.418 62.100 0.033 0.000 0.988 327 T CB -0.323 68.581 68.868 0.061 0.000 0.999 327 T HN 0.208 nan 8.240 nan 0.000 0.550 328 A N 1.555 124.370 122.820 -0.008 0.000 2.046 328 A HA -0.112 4.209 4.320 0.001 0.000 0.265 328 A C 0.957 178.508 177.584 -0.055 0.000 1.343 328 A CA 0.663 52.679 52.037 -0.034 0.000 0.749 328 A CB -2.538 16.447 19.000 -0.025 0.000 1.171 328 A HN 1.237 nan 8.150 nan 0.000 0.316 329 L N 0.834 121.984 121.223 -0.122 0.000 3.954 329 L HA -0.270 4.071 4.340 0.001 0.000 0.462 329 L C 1.002 177.932 176.870 0.099 0.000 1.195 329 L CA 0.563 55.301 54.840 -0.170 0.000 0.739 329 L CB -1.272 40.606 42.059 -0.301 0.000 1.599 329 L HN 1.064 nan 8.230 nan 0.000 0.838 330 L N -1.273 120.025 121.223 0.124 0.000 3.608 330 L HA -0.261 4.080 4.340 0.001 0.000 0.422 330 L C 1.492 178.384 176.870 0.036 0.000 1.260 330 L CA 1.584 56.491 54.840 0.112 0.000 0.889 330 L CB -2.502 39.655 42.059 0.164 0.000 1.821 330 L HN 0.847 nan 8.230 nan 0.000 0.884 331 T N -4.415 110.143 114.554 0.007 0.000 2.964 331 T HA 0.362 4.712 4.350 0.001 0.000 0.249 331 T C 0.646 175.335 174.700 -0.019 0.000 1.000 331 T CA 0.156 62.241 62.100 -0.024 0.000 0.992 331 T CB 1.026 69.863 68.868 -0.051 0.000 1.087 331 T HN 0.129 nan 8.240 nan 0.000 0.489 332 I N 0.000 120.565 120.570 -0.008 0.000 2.984 332 I HA 0.000 4.171 4.170 0.001 0.000 0.288 332 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 332 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494