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 1t4t_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.685 176.600 0.141 0.000 0.988 6 K CA 0.000 56.410 56.287 0.205 0.000 0.838 6 K CB 0.000 32.632 32.500 0.219 0.000 1.064 7 P HA 0.496 nan 4.420 nan 0.000 0.286 7 P C -0.799 176.418 177.300 -0.137 0.000 1.261 7 P CA -0.686 62.395 63.100 -0.032 0.000 0.821 7 P CB 0.689 32.380 31.700 -0.016 0.000 1.013 8 I N 1.699 122.164 120.570 -0.175 0.000 2.545 8 I HA 0.394 4.568 4.170 0.007 0.000 0.292 8 I C 0.062 176.074 176.117 -0.174 0.000 1.040 8 I CA -0.782 60.353 61.300 -0.276 0.000 1.068 8 I CB 1.648 39.349 38.000 -0.498 0.000 1.251 8 I HN 0.422 nan 8.210 nan 0.000 0.424 9 E N 5.535 125.648 120.200 -0.144 0.000 2.182 9 E HA 0.508 4.862 4.350 0.007 0.000 0.258 9 E C -1.365 175.191 176.600 -0.074 0.000 0.879 9 E CA -0.585 55.768 56.400 -0.078 0.000 0.754 9 E CB 1.302 30.980 29.700 -0.036 0.000 1.162 9 E HN 0.354 nan 8.360 nan 0.000 0.419 10 I N 5.627 126.165 120.570 -0.053 0.000 2.352 10 I HA 0.235 4.410 4.170 0.007 0.000 0.290 10 I C -0.324 175.790 176.117 -0.005 0.000 1.036 10 I CA 0.135 61.413 61.300 -0.036 0.000 1.336 10 I CB 0.857 38.837 38.000 -0.032 0.000 1.407 10 I HN 0.547 nan 8.210 nan 0.000 0.497 11 I N 6.059 126.612 120.570 -0.028 0.000 2.411 11 I HA 0.394 4.569 4.170 0.007 0.000 0.284 11 I C 0.648 176.760 176.117 -0.008 0.000 1.012 11 I CA -0.497 60.768 61.300 -0.058 0.000 1.119 11 I CB 1.492 39.403 38.000 -0.149 0.000 1.261 11 I HN 0.657 nan 8.210 nan 0.000 0.448 12 G N 4.527 113.335 108.800 0.014 0.000 2.380 12 G HA2 0.504 4.469 3.960 0.007 0.000 0.262 12 G HA3 0.504 4.469 3.960 0.007 0.000 0.262 12 G C -0.036 174.909 174.900 0.076 0.000 1.243 12 G CA -0.292 44.834 45.100 0.043 0.000 0.865 12 G HN 0.750 nan 8.290 nan 0.000 0.513 13 A N 4.930 127.848 122.820 0.163 0.000 3.165 13 A HA 0.588 4.913 4.320 0.007 0.000 0.331 13 A C -2.108 175.730 177.584 0.424 0.000 1.034 13 A CA -1.283 50.965 52.037 0.351 0.000 0.906 13 A CB 0.931 20.110 19.000 0.298 0.000 1.054 13 A HN 0.491 nan 8.150 nan 0.000 0.484 14 P HA 0.171 nan 4.420 nan 0.000 0.249 14 P C -0.963 176.630 177.300 0.489 0.000 1.737 14 P CA 0.382 63.677 63.100 0.326 0.000 1.128 14 P CB -0.448 31.366 31.700 0.190 0.000 1.942 15 F N 2.436 122.512 119.950 0.211 0.000 2.532 15 F HA 0.415 4.946 4.527 0.007 0.000 0.321 15 F C 0.896 176.718 175.800 0.036 0.000 1.089 15 F CA -0.450 57.585 58.000 0.058 0.000 0.926 15 F CB 2.273 41.145 39.000 -0.214 0.000 1.168 15 F HN 0.110 nan 8.300 nan 0.000 0.459 16 S N 1.638 116.970 115.700 -0.613 0.000 2.817 16 S HA 0.167 4.641 4.470 0.007 0.000 0.262 16 S C 0.795 175.089 174.600 -0.509 0.000 1.051 16 S CA -0.370 57.599 58.200 -0.385 0.000 1.185 16 S CB -0.022 63.059 63.200 -0.199 0.000 1.152 16 S HN 0.560 nan 8.310 nan 0.000 0.653 17 K N 2.132 121.931 120.400 -1.001 0.000 2.555 17 K HA 0.269 4.594 4.320 0.007 0.000 0.193 17 K C 1.655 178.152 176.600 -0.172 0.000 1.032 17 K CA 0.716 56.683 56.287 -0.534 0.000 1.004 17 K CB -0.667 31.537 32.500 -0.494 0.000 0.804 17 K HN 0.551 nan 8.250 nan 0.000 0.496 18 G N 0.203 108.957 108.800 -0.076 0.000 2.712 18 G HA2 -0.082 3.882 3.960 0.007 0.000 0.212 18 G HA3 -0.082 3.882 3.960 0.007 0.000 0.212 18 G C 0.034 174.898 174.900 -0.061 0.000 1.142 18 G CA 0.220 45.397 45.100 0.128 0.000 0.789 18 G HN 0.395 nan 8.290 nan 0.000 0.535 19 Q N -1.990 117.684 119.800 -0.209 0.000 2.575 19 Q HA 0.418 4.762 4.340 0.007 0.000 0.290 19 Q C -2.554 173.320 176.000 -0.211 0.000 0.963 19 Q CA -1.512 54.066 55.803 -0.376 0.000 0.783 19 Q CB 1.280 29.525 28.738 -0.822 0.000 1.467 19 Q HN -0.092 nan 8.270 nan 0.000 0.402 20 P HA -0.128 nan 4.420 nan 0.000 0.218 20 P C -0.504 176.751 177.300 -0.075 0.000 1.149 20 P CA 0.942 63.986 63.100 -0.092 0.000 0.817 20 P CB 0.299 31.964 31.700 -0.059 0.000 0.785 21 R N 0.920 121.374 120.500 -0.077 0.000 2.316 21 R HA 0.403 4.747 4.340 0.007 0.000 0.314 21 R C 0.896 177.168 176.300 -0.046 0.000 1.069 21 R CA -0.234 55.839 56.100 -0.044 0.000 0.959 21 R CB 0.406 30.694 30.300 -0.019 0.000 0.987 21 R HN 0.066 nan 8.270 nan 0.000 0.446 22 G N 0.480 109.259 108.800 -0.035 0.000 2.432 22 G HA2 0.419 4.383 3.960 0.007 0.000 0.257 22 G HA3 0.419 4.383 3.960 0.007 0.000 0.257 22 G C 0.766 175.657 174.900 -0.014 0.000 1.238 22 G CA 0.386 45.466 45.100 -0.034 0.000 0.838 22 G HN 0.708 nan 8.290 nan 0.000 0.547 23 G N -0.152 108.642 108.800 -0.010 0.000 2.797 23 G HA2 -0.186 3.779 3.960 0.007 0.000 0.195 23 G HA3 -0.186 3.779 3.960 0.007 0.000 0.195 23 G C 1.453 176.365 174.900 0.020 0.000 1.026 23 G CA 0.735 45.840 45.100 0.008 0.000 0.759 23 G HN 1.576 nan 8.290 nan 0.000 0.475 24 V N 1.228 121.154 119.914 0.020 0.000 2.568 24 V HA -0.096 4.028 4.120 0.007 0.000 0.253 24 V C 2.587 178.715 176.094 0.057 0.000 1.072 24 V CA 2.609 64.935 62.300 0.043 0.000 1.084 24 V CB -0.670 31.185 31.823 0.053 0.000 0.676 24 V HN 0.671 nan 8.190 nan 0.000 0.469 25 E N 1.963 122.190 120.200 0.044 0.000 2.333 25 E HA -0.257 4.097 4.350 0.007 0.000 0.198 25 E C 1.753 178.398 176.600 0.075 0.000 1.007 25 E CA 1.481 57.928 56.400 0.078 0.000 0.845 25 E CB -0.408 29.328 29.700 0.060 0.000 0.766 25 E HN 0.704 nan 8.360 nan 0.000 0.507 26 K N 0.394 120.826 120.400 0.053 0.000 2.426 26 K HA 0.116 4.440 4.320 0.007 0.000 0.193 26 K C 1.995 178.624 176.600 0.048 0.000 1.028 26 K CA 0.413 56.727 56.287 0.045 0.000 1.047 26 K CB 0.093 32.613 32.500 0.033 0.000 0.821 26 K HN 0.243 nan 8.250 nan 0.000 0.513 27 G N 3.051 111.885 108.800 0.057 0.000 2.529 27 G HA2 -0.233 3.732 3.960 0.007 0.000 0.219 27 G HA3 -0.233 3.732 3.960 0.007 0.000 0.219 27 G C -1.046 173.884 174.900 0.049 0.000 1.177 27 G CA 0.806 45.938 45.100 0.054 0.000 0.773 27 G HN 0.213 nan 8.290 nan 0.000 0.573 28 P HA -0.096 nan 4.420 nan 0.000 0.215 28 P C 2.261 179.582 177.300 0.035 0.000 1.157 28 P CA 2.205 65.334 63.100 0.049 0.000 0.874 28 P CB -0.219 31.518 31.700 0.062 0.000 0.790 29 A N -0.261 122.580 122.820 0.035 0.000 1.902 29 A HA -0.147 4.177 4.320 0.007 0.000 0.217 29 A C 2.314 179.911 177.584 0.022 0.000 1.181 29 A CA 2.222 54.274 52.037 0.025 0.000 0.623 29 A CB -1.614 17.400 19.000 0.024 0.000 0.818 29 A HN 0.204 nan 8.150 nan 0.000 0.443 30 A N -0.270 122.565 122.820 0.025 0.000 1.898 30 A HA 0.003 4.327 4.320 0.007 0.000 0.216 30 A C 2.162 179.758 177.584 0.021 0.000 1.181 30 A CA 1.390 53.441 52.037 0.023 0.000 0.620 30 A CB -0.602 18.414 19.000 0.027 0.000 0.819 30 A HN 0.465 nan 8.150 nan 0.000 0.442 31 L N -1.018 120.219 121.223 0.022 0.000 2.042 31 L HA -0.220 4.124 4.340 0.007 0.000 0.210 31 L C 2.933 179.812 176.870 0.014 0.000 1.076 31 L CA 1.549 56.399 54.840 0.018 0.000 0.749 31 L CB -0.515 41.555 42.059 0.018 0.000 0.893 31 L HN 0.379 nan 8.230 nan 0.000 0.432 32 R N 0.030 120.538 120.500 0.014 0.000 2.066 32 R HA -0.169 4.175 4.340 0.007 0.000 0.232 32 R C 2.321 178.626 176.300 0.008 0.000 1.131 32 R CA 1.121 57.226 56.100 0.009 0.000 0.955 32 R CB -0.270 30.035 30.300 0.008 0.000 0.851 32 R HN 0.056 nan 8.270 nan 0.000 0.432 33 K N 1.223 121.629 120.400 0.010 0.000 2.160 33 K HA -0.121 4.203 4.320 0.007 0.000 0.206 33 K C 1.614 178.220 176.600 0.010 0.000 1.047 33 K CA 1.661 57.954 56.287 0.010 0.000 0.930 33 K CB -0.273 32.234 32.500 0.011 0.000 0.720 33 K HN 0.194 nan 8.250 nan 0.000 0.450 34 A N -0.791 122.036 122.820 0.012 0.000 2.239 34 A HA 0.229 4.553 4.320 0.007 0.000 0.209 34 A C 1.373 178.964 177.584 0.011 0.000 1.171 34 A CA 0.937 52.982 52.037 0.013 0.000 0.768 34 A CB -0.633 18.377 19.000 0.017 0.000 0.790 34 A HN 0.553 nan 8.150 nan 0.000 0.478 35 G N -1.605 107.200 108.800 0.008 0.000 2.131 35 G HA2 -0.233 3.732 3.960 0.007 0.000 0.223 35 G HA3 -0.233 3.732 3.960 0.007 0.000 0.223 35 G C 0.711 175.614 174.900 0.004 0.000 0.990 35 G CA 0.519 45.623 45.100 0.006 0.000 0.671 35 G HN 0.835 nan 8.290 nan 0.000 0.521 36 L N 0.673 121.899 121.223 0.005 0.000 2.021 36 L HA -0.078 4.266 4.340 0.007 0.000 0.215 36 L C 2.822 179.688 176.870 -0.007 0.000 1.074 36 L CA 3.076 57.918 54.840 0.004 0.000 0.760 36 L CB -0.757 41.305 42.059 0.005 0.000 0.889 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 V N -0.529 119.378 119.914 -0.012 0.000 2.270 37 V HA -0.244 3.881 4.120 0.007 0.000 0.245 37 V C 2.567 178.649 176.094 -0.020 0.000 1.043 37 V CA 1.797 64.084 62.300 -0.023 0.000 1.014 37 V CB -0.747 31.064 31.823 -0.020 0.000 0.645 37 V HN 0.402 nan 8.190 nan 0.000 0.447 38 E N 0.543 120.736 120.200 -0.011 0.000 2.058 38 E HA -0.199 4.156 4.350 0.007 0.000 0.194 38 E C 2.185 178.781 176.600 -0.006 0.000 0.997 38 E CA 1.300 57.695 56.400 -0.009 0.000 0.801 38 E CB -0.380 29.317 29.700 -0.004 0.000 0.746 38 E HN 0.549 nan 8.360 nan 0.000 0.450 39 K N 0.133 120.532 120.400 -0.002 0.000 2.097 39 K HA -0.073 4.251 4.320 0.007 0.000 0.206 39 K C 2.182 178.784 176.600 0.003 0.000 1.049 39 K CA 0.864 57.153 56.287 0.004 0.000 0.933 39 K CB -0.212 32.295 32.500 0.011 0.000 0.717 39 K HN 0.100 nan 8.250 nan 0.000 0.442 40 L N 1.179 122.398 121.223 -0.006 0.000 2.046 40 L HA -0.201 4.144 4.340 0.007 0.000 0.208 40 L C 2.178 179.039 176.870 -0.015 0.000 1.077 40 L CA 1.369 56.199 54.840 -0.017 0.000 0.747 40 L CB -0.253 41.762 42.059 -0.075 0.000 0.896 40 L HN 0.131 nan 8.230 nan 0.000 0.432 41 K N -0.028 120.361 120.400 -0.019 0.000 2.281 41 K HA -0.196 4.128 4.320 0.007 0.000 0.203 41 K C 1.665 178.259 176.600 -0.009 0.000 1.046 41 K CA 1.151 57.429 56.287 -0.014 0.000 0.938 41 K CB -0.078 32.413 32.500 -0.015 0.000 0.737 41 K HN 0.427 nan 8.250 nan 0.000 0.458 42 E N 0.607 120.803 120.200 -0.007 0.000 2.482 42 E HA -0.066 4.288 4.350 0.007 0.000 0.196 42 E C 0.854 177.442 176.600 -0.019 0.000 1.047 42 E CA 0.581 56.976 56.400 -0.008 0.000 0.869 42 E CB 0.079 29.778 29.700 -0.002 0.000 0.836 42 E HN 0.376 nan 8.360 nan 0.000 0.520 43 T N -1.086 113.456 114.554 -0.021 0.000 2.814 43 T HA 0.061 4.415 4.350 0.007 0.000 0.284 43 T C 1.051 175.692 174.700 -0.098 0.000 0.998 43 T CA -0.630 61.437 62.100 -0.056 0.000 0.935 43 T CB 1.049 69.912 68.868 -0.007 0.000 1.167 43 T HN 0.123 nan 8.240 nan 0.000 0.545 44 E N -0.907 119.158 120.200 -0.225 0.000 2.494 44 E HA 0.063 4.417 4.350 0.007 0.000 0.193 44 E C -0.747 175.696 176.600 -0.263 0.000 1.074 44 E CA -0.157 56.089 56.400 -0.257 0.000 0.867 44 E CB -0.317 29.191 29.700 -0.320 0.000 0.924 44 E HN 0.591 nan 8.360 nan 0.000 0.502 45 Y N 0.934 121.231 120.300 -0.004 0.000 2.496 45 Y HA 0.306 4.862 4.550 0.009 0.000 0.331 45 Y C 0.576 176.441 175.900 -0.057 0.000 1.140 45 Y CA -1.742 56.341 58.100 -0.028 0.000 1.166 45 Y CB 0.839 39.256 38.460 -0.071 0.000 1.249 45 Y HN -0.092 nan 8.280 nan 0.000 0.479 46 N N 1.014 119.804 118.700 0.150 0.000 2.458 46 N HA 0.294 5.038 4.740 0.007 0.000 0.270 46 N C -1.347 174.157 175.510 -0.009 0.000 1.102 46 N CA -0.006 53.072 53.050 0.046 0.000 0.967 46 N CB 1.386 39.894 38.487 0.035 0.000 1.078 46 N HN 0.254 nan 8.380 nan 0.000 0.471 47 V N 3.292 123.188 119.914 -0.030 0.000 2.448 47 V HA 0.448 4.573 4.120 0.007 0.000 0.295 47 V C 0.343 176.405 176.094 -0.052 0.000 1.025 47 V CA -0.754 61.505 62.300 -0.069 0.000 0.859 47 V CB 1.893 33.669 31.823 -0.077 0.000 0.988 47 V HN 0.518 nan 8.190 nan 0.000 0.431 48 R N 2.561 123.026 120.500 -0.057 0.000 2.561 48 R HA 0.387 4.732 4.340 0.007 0.000 0.297 48 R C -1.653 174.632 176.300 -0.024 0.000 0.969 48 R CA -0.591 55.488 56.100 -0.035 0.000 0.879 48 R CB 1.885 32.171 30.300 -0.024 0.000 1.178 48 R HN 0.773 nan 8.270 nan 0.000 0.445 49 D N 2.223 122.613 120.400 -0.016 0.000 2.317 49 D HA 0.051 4.695 4.640 0.007 0.000 0.234 49 D C 0.620 176.938 176.300 0.030 0.000 1.112 49 D CA -0.066 53.937 54.000 0.005 0.000 0.840 49 D CB 0.865 41.660 40.800 -0.008 0.000 1.078 49 D HN 0.610 nan 8.370 nan 0.000 0.486 50 H N 3.759 122.803 119.070 -0.043 0.000 2.529 50 H HA 0.125 4.685 4.556 0.007 0.000 0.277 50 H C 0.808 176.109 175.328 -0.045 0.000 0.999 50 H CA 1.439 57.461 56.048 -0.043 0.000 1.256 50 H CB 0.290 30.027 29.762 -0.042 0.000 1.402 50 H HN 0.680 nan 8.280 nan 0.000 0.566 51 G N 0.883 109.757 108.800 0.123 0.000 2.685 51 G HA2 -0.199 3.766 3.960 0.007 0.000 0.387 51 G HA3 -0.199 3.766 3.960 0.007 0.000 0.387 51 G C -1.352 173.606 174.900 0.096 0.000 1.324 51 G CA -0.151 44.990 45.100 0.068 0.000 0.878 51 G HN 0.371 nan 8.290 nan 0.000 0.527 52 D N 0.065 120.481 120.400 0.028 0.000 2.225 52 D HA 0.566 5.211 4.640 0.007 0.000 0.249 52 D C 0.886 177.132 176.300 -0.090 0.000 1.052 52 D CA -0.198 53.791 54.000 -0.019 0.000 0.909 52 D CB 1.290 42.075 40.800 -0.025 0.000 1.186 52 D HN 0.497 nan 8.370 nan 0.000 0.431 53 L N 0.839 121.924 121.223 -0.230 0.000 2.375 53 L HA 0.469 4.814 4.340 0.007 0.000 0.271 53 L C 0.536 177.007 176.870 -0.664 0.000 1.107 53 L CA -0.833 53.747 54.840 -0.433 0.000 0.806 53 L CB 0.892 42.592 42.059 -0.599 0.000 1.146 53 L HN 0.310 nan 8.230 nan 0.000 0.447 54 A N 3.003 125.529 122.820 -0.490 0.000 2.252 54 A HA 0.628 4.952 4.320 0.007 0.000 0.309 54 A C -0.906 176.449 177.584 -0.381 0.000 1.285 54 A CA -0.350 51.472 52.037 -0.358 0.000 0.900 54 A CB -0.095 18.811 19.000 -0.156 0.000 1.157 54 A HN 0.431 nan 8.150 nan 0.000 0.536 55 F N 2.769 122.747 119.950 0.046 0.000 2.391 55 F HA 0.374 4.905 4.527 0.007 0.000 0.359 55 F C 0.676 176.507 175.800 0.052 0.000 1.122 55 F CA -0.947 57.081 58.000 0.048 0.000 1.120 55 F CB 1.460 40.542 39.000 0.136 0.000 1.142 55 F HN 0.432 nan 8.300 nan 0.000 0.483 56 V N 0.531 120.562 119.914 0.196 0.000 2.439 56 V HA 0.190 4.315 4.120 0.007 0.000 0.271 56 V C 0.222 176.393 176.094 0.128 0.000 1.040 56 V CA -0.713 61.656 62.300 0.115 0.000 1.002 56 V CB 0.455 32.313 31.823 0.059 0.000 1.000 56 V HN 0.560 nan 8.190 nan 0.000 0.477 57 D N 3.943 124.412 120.400 0.115 0.000 2.371 57 D HA 0.184 4.828 4.640 0.007 0.000 0.256 57 D C -0.056 176.286 176.300 0.070 0.000 1.193 57 D CA 0.107 54.169 54.000 0.104 0.000 0.881 57 D CB 1.767 42.618 40.800 0.084 0.000 1.143 57 D HN 0.546 nan 8.370 nan 0.000 0.473 58 V N 7.352 127.307 119.914 0.069 0.000 2.421 58 V HA 0.101 4.226 4.120 0.007 0.000 0.271 58 V C -1.543 174.578 176.094 0.046 0.000 1.031 58 V CA -1.058 61.271 62.300 0.049 0.000 1.032 58 V CB 0.517 32.367 31.823 0.044 0.000 1.009 58 V HN 0.444 nan 8.190 nan 0.000 0.477 59 P HA 0.158 nan 4.420 nan 0.000 0.275 59 P C 0.138 177.458 177.300 0.034 0.000 1.228 59 P CA -0.194 62.926 63.100 0.034 0.000 0.786 59 P CB 0.417 32.134 31.700 0.028 0.000 0.927 60 N N 0.272 118.993 118.700 0.034 0.000 2.758 60 N HA -0.178 4.567 4.740 0.007 0.000 0.248 60 N C -0.539 174.998 175.510 0.045 0.000 1.076 60 N CA 0.699 53.771 53.050 0.036 0.000 0.696 60 N CB -1.716 36.790 38.487 0.032 0.000 0.979 60 N HN 0.459 nan 8.380 nan 0.000 0.550 61 D N 0.207 120.637 120.400 0.051 0.000 2.508 61 D HA 0.158 4.803 4.640 0.007 0.000 0.224 61 D C -0.521 175.822 176.300 0.073 0.000 1.171 61 D CA 0.115 54.154 54.000 0.065 0.000 1.006 61 D CB -0.170 40.671 40.800 0.070 0.000 1.073 61 D HN 0.228 nan 8.370 nan 0.000 0.513 62 S N 4.034 119.780 115.700 0.076 0.000 2.562 62 S HA 0.223 4.698 4.470 0.007 0.000 0.281 62 S C -2.096 172.571 174.600 0.111 0.000 1.333 62 S CA -1.010 57.238 58.200 0.080 0.000 1.052 62 S CB 0.933 64.178 63.200 0.076 0.000 0.884 62 S HN 0.451 nan 8.310 nan 0.000 0.506 63 P HA 0.109 nan 4.420 nan 0.000 0.276 63 P C -0.755 176.643 177.300 0.163 0.000 1.235 63 P CA -0.342 62.833 63.100 0.125 0.000 0.772 63 P CB 0.231 31.977 31.700 0.077 0.000 0.871 64 F N 5.085 125.063 119.950 0.047 0.000 2.494 64 F HA 0.081 4.613 4.527 0.007 0.000 0.351 64 F C 1.457 177.268 175.800 0.019 0.000 1.205 64 F CA 0.548 58.568 58.000 0.033 0.000 1.125 64 F CB -0.406 38.617 39.000 0.038 0.000 1.268 64 F HN 0.576 nan 8.300 nan 0.000 0.593 65 Q N 2.503 122.115 119.800 -0.313 0.000 1.936 65 Q HA -0.366 3.979 4.340 0.007 0.000 0.357 65 Q C 1.217 177.148 176.000 -0.115 0.000 0.853 65 Q CA 2.332 57.955 55.803 -0.299 0.000 0.966 65 Q CB -1.409 27.031 28.738 -0.497 0.000 2.301 65 Q HN 0.684 nan 8.270 nan 0.000 0.757 66 I N 0.679 121.201 120.570 -0.079 0.000 3.708 66 I HA 0.054 4.229 4.170 0.007 0.000 0.302 66 I C 0.553 176.699 176.117 0.049 0.000 1.255 66 I CA 0.066 61.361 61.300 -0.009 0.000 1.362 66 I CB 0.753 38.749 38.000 -0.008 0.000 1.100 66 I HN 0.064 nan 8.210 nan 0.000 0.434 67 V N 3.236 123.208 119.914 0.096 0.000 2.540 67 V HA -0.034 4.090 4.120 0.007 0.000 0.297 67 V C 0.214 176.400 176.094 0.152 0.000 1.024 67 V CA 0.206 62.598 62.300 0.154 0.000 1.105 67 V CB -0.016 31.950 31.823 0.237 0.000 0.938 67 V HN 0.243 nan 8.190 nan 0.000 0.482 68 K N 4.315 124.792 120.400 0.128 0.000 2.138 68 K HA 0.406 4.731 4.320 0.007 0.000 0.263 68 K C 0.334 177.012 176.600 0.130 0.000 0.965 68 K CA -0.728 55.624 56.287 0.109 0.000 0.868 68 K CB 0.627 33.167 32.500 0.067 0.000 1.083 68 K HN 0.679 nan 8.250 nan 0.000 0.443 69 N N 1.562 120.334 118.700 0.120 0.000 2.725 69 N HA -0.135 4.609 4.740 0.007 0.000 0.251 69 N C -1.916 173.710 175.510 0.193 0.000 1.031 69 N CA 0.430 53.558 53.050 0.130 0.000 0.720 69 N CB -0.922 37.624 38.487 0.097 0.000 0.930 69 N HN 0.570 nan 8.380 nan 0.000 0.543 70 P HA -0.170 nan 4.420 nan 0.000 0.216 70 P C 1.272 178.719 177.300 0.246 0.000 1.153 70 P CA 1.268 64.570 63.100 0.337 0.000 0.848 70 P CB 0.196 32.071 31.700 0.293 0.000 0.787 71 R N -0.102 120.473 120.500 0.125 0.000 2.073 71 R HA 0.024 4.368 4.340 0.007 0.000 0.229 71 R C 2.709 179.006 176.300 -0.005 0.000 1.120 71 R CA 1.394 57.510 56.100 0.028 0.000 0.967 71 R CB -0.894 29.432 30.300 0.042 0.000 0.862 71 R HN 0.173 nan 8.270 nan 0.000 0.436 72 S N 0.591 116.337 115.700 0.077 0.000 2.382 72 S HA -0.079 4.395 4.470 0.007 0.000 0.228 72 S C 2.081 176.748 174.600 0.112 0.000 1.027 72 S CA 1.097 59.373 58.200 0.128 0.000 0.991 72 S CB -0.037 63.285 63.200 0.202 0.000 0.823 72 S HN 0.071 nan 8.310 nan 0.000 0.469 73 V N 1.302 121.308 119.914 0.153 0.000 2.591 73 V HA -0.028 4.097 4.120 0.007 0.000 0.249 73 V C 2.527 178.399 176.094 -0.370 0.000 1.053 73 V CA 1.678 63.998 62.300 0.033 0.000 1.068 73 V CB -1.234 30.785 31.823 0.328 0.000 0.689 73 V HN 0.565 nan 8.190 nan 0.000 0.462 74 G N -0.031 108.389 108.800 -0.632 0.000 2.394 74 G HA2 -0.260 3.704 3.960 0.007 0.000 0.215 74 G HA3 -0.260 3.704 3.960 0.007 0.000 0.215 74 G C 1.602 176.258 174.900 -0.405 0.000 1.165 74 G CA 1.008 45.435 45.100 -1.121 0.000 0.784 74 G HN 0.447 nan 8.290 nan 0.000 0.535 75 K N 1.216 121.422 120.400 -0.324 0.000 2.103 75 K HA 0.254 4.578 4.320 0.007 0.000 0.204 75 K C 2.625 179.024 176.600 -0.334 0.000 1.052 75 K CA 1.373 57.492 56.287 -0.280 0.000 0.945 75 K CB -0.667 31.740 32.500 -0.154 0.000 0.722 75 K HN 0.134 nan 8.250 nan 0.000 0.443 76 A N 1.129 123.677 122.820 -0.452 0.000 1.902 76 A HA -0.173 4.152 4.320 0.007 0.000 0.217 76 A C 1.987 179.224 177.584 -0.577 0.000 1.181 76 A CA 1.845 53.447 52.037 -0.725 0.000 0.623 76 A CB -0.664 17.268 19.000 -1.779 0.000 0.818 76 A HN 0.416 nan 8.150 nan 0.000 0.443 77 N N -0.646 117.761 118.700 -0.488 0.000 2.216 77 N HA -0.137 4.607 4.740 0.007 0.000 0.183 77 N C 1.795 177.068 175.510 -0.395 0.000 1.017 77 N CA 1.331 54.247 53.050 -0.224 0.000 0.861 77 N CB -0.234 38.299 38.487 0.077 0.000 0.986 77 N HN 0.778 nan 8.380 nan 0.000 0.428 78 E N 1.260 120.958 120.200 -0.838 0.000 2.085 78 E HA -0.236 4.119 4.350 0.007 0.000 0.194 78 E C 1.944 178.072 176.600 -0.787 0.000 0.994 78 E CA 1.106 56.499 56.400 -1.678 0.000 0.801 78 E CB 0.022 28.708 29.700 -1.689 0.000 0.743 78 E HN 0.336 nan 8.360 nan 0.000 0.453 79 Q N 0.139 119.679 119.800 -0.434 0.000 2.050 79 Q HA -0.198 4.146 4.340 0.007 0.000 0.202 79 Q C 2.390 178.310 176.000 -0.133 0.000 0.980 79 Q CA 1.462 57.142 55.803 -0.205 0.000 0.840 79 Q CB -0.146 28.567 28.738 -0.040 0.000 0.898 79 Q HN 0.361 nan 8.270 nan 0.000 0.424 80 L N 0.807 121.987 121.223 -0.072 0.000 2.012 80 L HA -0.134 4.210 4.340 0.007 0.000 0.210 80 L C 2.289 179.126 176.870 -0.055 0.000 1.073 80 L CA 2.327 57.153 54.840 -0.023 0.000 0.748 80 L CB -0.971 41.107 42.059 0.031 0.000 0.891 80 L HN 0.280 nan 8.230 nan 0.000 0.431 81 A N -0.471 122.298 122.820 -0.085 0.000 1.917 81 A HA -0.209 4.115 4.320 0.007 0.000 0.219 81 A C 2.463 180.025 177.584 -0.037 0.000 1.182 81 A CA 2.210 54.238 52.037 -0.015 0.000 0.633 81 A CB -1.278 17.733 19.000 0.018 0.000 0.819 81 A HN 0.625 nan 8.150 nan 0.000 0.448 82 A N -0.650 122.102 122.820 -0.114 0.000 1.877 82 A HA -0.020 4.304 4.320 0.007 0.000 0.216 82 A C 2.246 179.802 177.584 -0.046 0.000 1.186 82 A CA 1.914 53.904 52.037 -0.079 0.000 0.620 82 A CB -1.002 17.929 19.000 -0.115 0.000 0.822 82 A HN 0.458 nan 8.150 nan 0.000 0.443 83 V N -0.396 119.477 119.914 -0.068 0.000 2.343 83 V HA -0.211 3.914 4.120 0.007 0.000 0.247 83 V C 2.534 178.585 176.094 -0.073 0.000 1.051 83 V CA 1.932 64.181 62.300 -0.086 0.000 1.036 83 V CB -0.783 30.930 31.823 -0.183 0.000 0.654 83 V HN 0.362 nan 8.190 nan 0.000 0.451 84 V N 0.324 120.209 119.914 -0.048 0.000 2.427 84 V HA -0.195 3.929 4.120 0.007 0.000 0.248 84 V C 2.700 178.806 176.094 0.020 0.000 1.051 84 V CA 1.753 64.042 62.300 -0.018 0.000 1.048 84 V CB -1.055 30.783 31.823 0.026 0.000 0.666 84 V HN 0.544 nan 8.190 nan 0.000 0.456 85 A N -0.034 122.811 122.820 0.042 0.000 1.902 85 A HA -0.261 4.063 4.320 0.007 0.000 0.217 85 A C 2.187 179.805 177.584 0.057 0.000 1.181 85 A CA 2.081 54.162 52.037 0.072 0.000 0.623 85 A CB -0.504 18.538 19.000 0.069 0.000 0.818 85 A HN 0.519 nan 8.150 nan 0.000 0.443 86 E N -0.085 120.135 120.200 0.032 0.000 2.058 86 E HA -0.159 4.195 4.350 0.007 0.000 0.194 86 E C 2.260 178.881 176.600 0.035 0.000 0.997 86 E CA 2.278 58.697 56.400 0.033 0.000 0.801 86 E CB -0.473 29.243 29.700 0.028 0.000 0.746 86 E HN 0.735 nan 8.360 nan 0.000 0.450 87 T N -1.789 112.779 114.554 0.022 0.000 2.812 87 T HA -0.101 4.253 4.350 0.007 0.000 0.264 87 T C 1.798 176.507 174.700 0.016 0.000 1.042 87 T CA 0.789 62.898 62.100 0.015 0.000 1.140 87 T CB -0.223 68.639 68.868 -0.011 0.000 0.870 87 T HN 0.007 nan 8.240 nan 0.000 0.445 88 Q N 1.285 121.098 119.800 0.022 0.000 2.096 88 Q HA -0.089 4.255 4.340 0.007 0.000 0.204 88 Q C 2.367 178.440 176.000 0.121 0.000 0.982 88 Q CA 1.499 57.332 55.803 0.051 0.000 0.850 88 Q CB -0.456 28.342 28.738 0.099 0.000 0.901 88 Q HN 0.642 nan 8.270 nan 0.000 0.422 89 K N 0.783 121.246 120.400 0.104 0.000 2.074 89 K HA -0.147 4.178 4.320 0.007 0.000 0.209 89 K C 1.047 177.690 176.600 0.071 0.000 1.048 89 K CA 1.223 57.565 56.287 0.091 0.000 0.926 89 K CB 0.003 32.541 32.500 0.064 0.000 0.713 89 K HN 0.161 nan 8.250 nan 0.000 0.444 90 N N 0.159 118.891 118.700 0.054 0.000 2.501 90 N HA -0.013 4.732 4.740 0.007 0.000 0.195 90 N C 0.592 176.128 175.510 0.042 0.000 1.213 90 N CA 1.022 54.097 53.050 0.041 0.000 0.864 90 N CB 0.477 38.981 38.487 0.029 0.000 0.999 90 N HN 0.502 nan 8.380 nan 0.000 0.454 91 G N 0.971 109.810 108.800 0.065 0.000 2.160 91 G HA2 -0.296 3.669 3.960 0.007 0.000 0.251 91 G HA3 -0.296 3.669 3.960 0.007 0.000 0.251 91 G C 0.336 175.255 174.900 0.031 0.000 1.008 91 G CA 0.923 46.064 45.100 0.068 0.000 0.724 91 G HN 0.496 nan 8.290 nan 0.000 0.514 92 T N -1.613 112.943 114.554 0.003 0.000 2.943 92 T HA 0.740 5.095 4.350 0.007 0.000 0.284 92 T C 0.413 175.063 174.700 -0.083 0.000 1.015 92 T CA -0.979 61.097 62.100 -0.040 0.000 1.042 92 T CB 2.290 71.132 68.868 -0.042 0.000 1.055 92 T HN 0.409 nan 8.240 nan 0.000 0.500 93 I N 2.913 123.413 120.570 -0.116 0.000 2.325 93 I HA 0.251 4.426 4.170 0.007 0.000 0.291 93 I C 0.866 176.903 176.117 -0.133 0.000 1.019 93 I CA -0.576 60.644 61.300 -0.134 0.000 1.302 93 I CB 1.228 39.178 38.000 -0.083 0.000 1.401 93 I HN 0.845 nan 8.210 nan 0.000 0.485 94 S N 5.917 121.521 115.700 -0.161 0.000 2.562 94 S HA 0.597 5.071 4.470 0.007 0.000 0.275 94 S C -0.431 174.123 174.600 -0.077 0.000 1.281 94 S CA -0.721 57.407 58.200 -0.121 0.000 1.045 94 S CB 1.836 64.961 63.200 -0.125 0.000 0.962 94 S HN 0.338 nan 8.310 nan 0.000 0.503 95 V N 3.301 123.186 119.914 -0.048 0.000 2.398 95 V HA 0.282 4.406 4.120 0.007 0.000 0.282 95 V C -0.572 175.520 176.094 -0.003 0.000 1.014 95 V CA -0.726 61.573 62.300 -0.002 0.000 0.838 95 V CB 1.517 33.346 31.823 0.010 0.000 1.018 95 V HN 0.850 nan 8.190 nan 0.000 0.432 96 V N 6.811 126.733 119.914 0.014 0.000 2.368 96 V HA 0.331 4.456 4.120 0.007 0.000 0.266 96 V C 0.182 176.302 176.094 0.043 0.000 1.045 96 V CA -0.215 62.106 62.300 0.035 0.000 0.899 96 V CB 1.167 33.032 31.823 0.070 0.000 1.006 96 V HN 0.606 nan 8.190 nan 0.000 0.470 97 L N 5.915 127.164 121.223 0.044 0.000 2.261 97 L HA 0.606 4.950 4.340 0.007 0.000 0.289 97 L C 0.928 177.845 176.870 0.078 0.000 1.059 97 L CA 0.130 54.998 54.840 0.047 0.000 0.816 97 L CB 0.630 42.712 42.059 0.038 0.000 1.191 97 L HN 0.714 nan 8.230 nan 0.000 0.431 98 G N 1.638 110.487 108.800 0.081 0.000 2.938 98 G HA2 0.663 4.627 3.960 0.007 0.000 0.258 98 G HA3 0.663 4.627 3.960 0.007 0.000 0.258 98 G C 0.172 175.150 174.900 0.129 0.000 1.356 98 G CA 0.074 45.248 45.100 0.124 0.000 1.052 98 G HN 0.601 nan 8.290 nan 0.000 0.550 99 G N -0.745 108.158 108.800 0.172 0.000 3.223 99 G HA2 0.409 4.373 3.960 0.007 0.000 0.198 99 G HA3 0.409 4.373 3.960 0.007 0.000 0.198 99 G C -0.083 174.910 174.900 0.155 0.000 1.980 99 G CA 0.551 45.742 45.100 0.153 0.000 0.828 99 G HN 0.822 nan 8.290 nan 0.000 0.680 100 D N -2.348 118.167 120.400 0.192 0.000 2.383 100 D HA 0.172 4.816 4.640 0.007 0.000 0.248 100 D C 0.751 177.244 176.300 0.321 0.000 1.170 100 D CA -0.449 53.699 54.000 0.247 0.000 0.977 100 D CB 0.883 41.820 40.800 0.230 0.000 1.120 100 D HN 0.458 nan 8.370 nan 0.000 0.481 101 H N -1.088 118.149 119.070 0.279 0.000 2.561 101 H HA -0.077 4.484 4.556 0.008 0.000 0.278 101 H C 1.605 177.104 175.328 0.285 0.000 1.014 101 H CA 0.524 56.725 56.048 0.254 0.000 1.211 101 H CB 0.379 30.305 29.762 0.273 0.000 1.365 101 H HN 0.500 nan 8.280 nan 0.000 0.594 102 S N -0.116 115.837 115.700 0.423 0.000 2.419 102 S HA -0.153 4.321 4.470 0.007 0.000 0.233 102 S C 1.900 176.643 174.600 0.238 0.000 1.016 102 S CA 0.643 59.034 58.200 0.319 0.000 0.974 102 S CB -0.099 63.293 63.200 0.320 0.000 0.786 102 S HN 0.321 nan 8.310 nan 0.000 0.492 103 M N 1.635 121.369 119.600 0.224 0.000 2.706 103 M HA 0.202 4.686 4.480 0.007 0.000 0.251 103 M C 2.230 178.640 176.300 0.183 0.000 1.070 103 M CA 0.666 56.039 55.300 0.121 0.000 1.073 103 M CB -1.880 30.782 32.600 0.104 0.000 1.449 103 M HN 0.590 nan 8.290 nan 0.000 0.531 104 A N 0.376 123.358 122.820 0.269 0.000 2.015 104 A HA -0.070 4.254 4.320 0.007 0.000 0.219 104 A C 2.232 179.947 177.584 0.220 0.000 1.163 104 A CA 0.796 52.990 52.037 0.262 0.000 0.646 104 A CB -0.567 18.612 19.000 0.298 0.000 0.806 104 A HN 0.443 nan 8.150 nan 0.000 0.448 105 I N -0.299 120.400 120.570 0.215 0.000 2.118 105 I HA -0.268 3.906 4.170 0.007 0.000 0.241 105 I C 2.695 178.956 176.117 0.240 0.000 1.070 105 I CA 1.511 62.928 61.300 0.195 0.000 1.327 105 I CB -0.627 37.464 38.000 0.152 0.000 1.034 105 I HN 0.407 nan 8.210 nan 0.000 0.405 106 G N -0.833 108.125 108.800 0.263 0.000 2.403 106 G HA2 -0.233 3.731 3.960 0.007 0.000 0.216 106 G HA3 -0.233 3.731 3.960 0.007 0.000 0.216 106 G C 1.742 176.754 174.900 0.187 0.000 1.154 106 G CA 0.858 46.127 45.100 0.281 0.000 0.784 106 G HN 0.374 nan 8.290 nan 0.000 0.538 107 S N 0.399 116.195 115.700 0.161 0.000 2.351 107 S HA -0.103 4.372 4.470 0.007 0.000 0.220 107 S C 2.410 177.105 174.600 0.158 0.000 1.035 107 S CA 1.335 59.639 58.200 0.173 0.000 1.031 107 S CB -0.314 63.023 63.200 0.229 0.000 0.928 107 S HN 0.350 nan 8.310 nan 0.000 0.433 108 I N 0.930 121.514 120.570 0.024 0.000 2.315 108 I HA -0.111 4.064 4.170 0.007 0.000 0.248 108 I C 2.617 178.772 176.117 0.063 0.000 1.117 108 I CA 0.984 62.214 61.300 -0.116 0.000 1.404 108 I CB -0.563 37.323 38.000 -0.191 0.000 1.071 108 I HN 0.283 nan 8.210 nan 0.000 0.419 109 S N 1.045 116.825 115.700 0.133 0.000 2.359 109 S HA -0.147 4.328 4.470 0.007 0.000 0.224 109 S C 2.163 176.880 174.600 0.196 0.000 1.035 109 S CA 1.571 59.880 58.200 0.181 0.000 1.018 109 S CB -0.832 62.550 63.200 0.303 0.000 0.876 109 S HN 0.639 nan 8.310 nan 0.000 0.448 110 G N 0.574 109.495 108.800 0.201 0.000 2.459 110 G HA2 -0.277 3.687 3.960 0.007 0.000 0.217 110 G HA3 -0.277 3.687 3.960 0.007 0.000 0.217 110 G C 1.149 176.176 174.900 0.212 0.000 1.183 110 G CA 1.187 46.389 45.100 0.171 0.000 0.776 110 G HN 0.668 nan 8.290 nan 0.000 0.552 111 H N 0.709 119.839 119.070 0.100 0.000 2.319 111 H HA -0.092 4.469 4.556 0.007 0.000 0.297 111 H C 2.828 178.232 175.328 0.126 0.000 1.097 111 H CA 1.078 57.190 56.048 0.106 0.000 1.285 111 H CB 0.036 29.884 29.762 0.142 0.000 1.368 111 H HN 0.351 nan 8.280 nan 0.000 0.495 112 A N 1.059 123.949 122.820 0.117 0.000 2.019 112 A HA -0.179 4.145 4.320 0.007 0.000 0.219 112 A C 2.398 180.040 177.584 0.096 0.000 1.164 112 A CA 1.370 53.430 52.037 0.038 0.000 0.644 112 A CB -0.457 18.555 19.000 0.020 0.000 0.805 112 A HN 0.472 nan 8.150 nan 0.000 0.449 113 R N -0.899 119.681 120.500 0.132 0.000 2.096 113 R HA -0.087 4.257 4.340 0.007 0.000 0.235 113 R C 1.804 178.178 176.300 0.122 0.000 1.127 113 R CA 1.606 57.777 56.100 0.118 0.000 0.968 113 R CB -0.307 30.067 30.300 0.123 0.000 0.861 113 R HN 0.438 nan 8.270 nan 0.000 0.440 114 V N -0.971 119.062 119.914 0.198 0.000 2.825 114 V HA -0.042 4.082 4.120 0.007 0.000 0.246 114 V C 0.000 176.195 176.094 0.168 0.000 1.068 114 V CA 0.992 63.424 62.300 0.220 0.000 1.088 114 V CB -0.135 31.906 31.823 0.363 0.000 0.733 114 V HN 0.246 nan 8.190 nan 0.000 0.468 115 H N 0.743 119.856 119.070 0.073 0.000 2.530 115 H HA 0.296 4.856 4.556 0.008 0.000 0.246 115 H C -1.865 173.429 175.328 -0.056 0.000 1.346 115 H CA -2.173 53.881 56.048 0.011 0.000 1.424 115 H CB 0.816 30.588 29.762 0.016 0.000 1.445 115 H HN 0.131 nan 8.280 nan 0.000 0.511 116 P HA -0.122 nan 4.420 nan 0.000 0.226 116 P C 0.516 177.813 177.300 -0.006 0.000 1.153 116 P CA 0.990 64.095 63.100 0.009 0.000 0.777 116 P CB 0.570 32.272 31.700 0.004 0.000 0.794 117 D N -0.101 120.299 120.400 -0.000 0.000 2.342 117 D HA 0.030 4.675 4.640 0.007 0.000 0.221 117 D C 0.841 177.140 176.300 -0.003 0.000 1.101 117 D CA -0.367 53.630 54.000 -0.006 0.000 0.837 117 D CB -0.853 39.943 40.800 -0.006 0.000 0.938 117 D HN 0.129 nan 8.370 nan 0.000 0.508 118 L N 0.697 121.907 121.223 -0.022 0.000 2.467 118 L HA 0.321 4.665 4.340 0.007 0.000 0.270 118 L C 0.290 177.151 176.870 -0.015 0.000 1.205 118 L CA -1.354 53.459 54.840 -0.045 0.000 0.828 118 L CB 0.306 42.225 42.059 -0.233 0.000 1.101 118 L HN 0.180 nan 8.230 nan 0.000 0.479 119 C N 0.716 120.035 119.300 0.032 0.000 2.562 119 C HA 0.942 5.406 4.460 0.007 0.000 0.332 119 C C 0.031 175.091 174.990 0.116 0.000 1.201 119 C CA -0.924 58.131 59.018 0.061 0.000 1.803 119 C CB 1.121 28.904 27.740 0.072 0.000 2.328 119 C HN 0.796 nan 8.230 nan 0.000 0.500 120 V N 2.239 122.228 119.914 0.125 0.000 2.495 120 V HA 0.495 4.620 4.120 0.007 0.000 0.298 120 V C -0.220 175.981 176.094 0.179 0.000 1.031 120 V CA -0.297 62.113 62.300 0.184 0.000 0.871 120 V CB 1.522 33.456 31.823 0.184 0.000 0.988 120 V HN 0.832 nan 8.190 nan 0.000 0.432 121 I N 4.325 125.018 120.570 0.205 0.000 2.355 121 I HA 0.313 4.487 4.170 0.007 0.000 0.288 121 I C -0.898 175.333 176.117 0.191 0.000 0.999 121 I CA -0.252 61.153 61.300 0.175 0.000 1.163 121 I CB 1.276 39.370 38.000 0.157 0.000 1.316 121 I HN 0.639 nan 8.210 nan 0.000 0.454 122 W N 8.242 129.528 121.300 -0.024 0.000 2.282 122 W HA 0.448 5.113 4.660 0.008 0.000 0.322 122 W C -1.404 175.146 176.519 0.051 0.000 1.011 122 W CA -0.547 56.810 57.345 0.020 0.000 1.392 122 W CB 1.470 30.866 29.460 -0.107 0.000 1.215 122 W HN 0.074 nan 8.180 nan 0.000 0.394 123 V N 7.151 127.021 119.914 -0.074 0.000 2.368 123 V HA 0.258 4.382 4.120 0.007 0.000 0.266 123 V C -0.055 175.971 176.094 -0.112 0.000 1.045 123 V CA 0.246 62.400 62.300 -0.245 0.000 0.899 123 V CB 0.995 32.245 31.823 -0.955 0.000 1.006 123 V HN 0.441 nan 8.190 nan 0.000 0.470 124 D N 3.294 123.794 120.400 0.166 0.000 2.663 124 D HA 0.429 5.073 4.640 0.007 0.000 0.233 124 D C 0.330 176.721 176.300 0.152 0.000 1.240 124 D CA -0.063 54.102 54.000 0.275 0.000 0.774 124 D CB 2.590 43.793 40.800 0.673 0.000 1.443 124 D HN 0.390 nan 8.370 nan 0.000 0.441 125 A N 1.482 124.317 122.820 0.026 0.000 2.169 125 A HA 0.138 4.462 4.320 0.007 0.000 0.212 125 A C 0.212 177.561 177.584 -0.392 0.000 1.153 125 A CA 0.930 52.837 52.037 -0.217 0.000 0.756 125 A CB -0.280 18.504 19.000 -0.360 0.000 0.813 125 A HN 0.534 nan 8.150 nan 0.000 0.471 126 H N -2.582 116.547 119.070 0.098 0.000 2.670 126 H HA 0.428 4.988 4.556 0.007 0.000 0.361 126 H C 1.200 176.487 175.328 -0.068 0.000 1.169 126 H CA 0.085 56.141 56.048 0.013 0.000 1.198 126 H CB 1.325 31.107 29.762 0.033 0.000 1.700 126 H HN 0.109 nan 8.280 nan 0.000 0.542 127 T N -2.777 111.694 114.554 -0.139 0.000 3.067 127 T HA -0.017 4.337 4.350 0.007 0.000 0.257 127 T C 0.161 174.679 174.700 -0.303 0.000 1.105 127 T CA 0.225 62.013 62.100 -0.520 0.000 1.104 127 T CB -0.183 68.290 68.868 -0.658 0.000 0.925 127 T HN 0.655 nan 8.240 nan 0.000 0.498 128 D N 0.507 120.831 120.400 -0.127 0.000 2.702 128 D HA -0.160 4.484 4.640 0.007 0.000 0.233 128 D C 0.124 176.321 176.300 -0.172 0.000 1.164 128 D CA 0.390 54.320 54.000 -0.116 0.000 0.638 128 D CB -1.498 39.278 40.800 -0.041 0.000 1.041 128 D HN 0.567 nan 8.370 nan 0.000 0.422 129 I N -0.696 119.781 120.570 -0.155 0.000 3.856 129 I HA 0.011 4.186 4.170 0.007 0.000 0.330 129 I C 0.218 176.276 176.117 -0.097 0.000 1.546 129 I CA -0.306 60.910 61.300 -0.140 0.000 1.132 129 I CB 0.149 38.056 38.000 -0.155 0.000 1.157 129 I HN -0.132 nan 8.210 nan 0.000 0.440 130 N N 1.715 120.384 118.700 -0.051 0.000 2.525 130 N HA 0.153 4.897 4.740 0.007 0.000 0.271 130 N C 0.129 175.637 175.510 -0.003 0.000 1.194 130 N CA 0.354 53.391 53.050 -0.022 0.000 0.964 130 N CB 1.197 39.689 38.487 0.009 0.000 1.126 130 N HN 0.234 nan 8.380 nan 0.000 0.452 131 T N -1.564 112.988 114.554 -0.003 0.000 2.944 131 T HA 0.385 4.740 4.350 0.007 0.000 0.284 131 T C -1.911 172.851 174.700 0.103 0.000 1.010 131 T CA -1.803 60.329 62.100 0.053 0.000 1.025 131 T CB 1.833 70.709 68.868 0.014 0.000 1.079 131 T HN 0.113 nan 8.240 nan 0.000 0.516 132 P HA -0.004 nan 4.420 nan 0.000 0.218 132 P C 1.290 178.633 177.300 0.072 0.000 1.146 132 P CA 0.984 64.144 63.100 0.100 0.000 0.813 132 P CB -0.055 31.684 31.700 0.066 0.000 0.778 133 L N -1.993 119.275 121.223 0.075 0.000 2.307 133 L HA 0.035 4.380 4.340 0.007 0.000 0.211 133 L C 1.817 178.692 176.870 0.008 0.000 1.099 133 L CA 1.518 56.376 54.840 0.030 0.000 0.816 133 L CB -1.085 40.995 42.059 0.035 0.000 0.952 133 L HN 0.052 nan 8.230 nan 0.000 0.455 134 T N -3.411 111.151 114.554 0.013 0.000 3.206 134 T HA 0.099 4.453 4.350 0.007 0.000 0.253 134 T C 0.613 175.317 174.700 0.007 0.000 1.042 134 T CA -0.360 61.738 62.100 -0.003 0.000 0.931 134 T CB -0.611 68.250 68.868 -0.012 0.000 1.029 134 T HN 0.125 nan 8.240 nan 0.000 0.564 135 T N -0.085 114.482 114.554 0.022 0.000 2.907 135 T HA 0.473 4.828 4.350 0.007 0.000 0.284 135 T C 0.913 175.626 174.700 0.023 0.000 1.004 135 T CA -0.837 61.282 62.100 0.032 0.000 1.063 135 T CB 1.796 70.698 68.868 0.058 0.000 0.992 135 T HN 0.048 nan 8.240 nan 0.000 0.483 136 S N 1.148 116.863 115.700 0.024 0.000 2.524 136 S HA 0.181 4.656 4.470 0.007 0.000 0.216 136 S C 0.834 175.449 174.600 0.026 0.000 0.987 136 S CA -0.367 57.844 58.200 0.018 0.000 0.909 136 S CB -0.012 63.197 63.200 0.017 0.000 0.781 136 S HN 0.933 nan 8.310 nan 0.000 0.521 137 S N -0.241 115.483 115.700 0.041 0.000 2.549 137 S HA 0.636 5.111 4.470 0.007 0.000 0.280 137 S C 0.452 175.090 174.600 0.063 0.000 1.109 137 S CA -0.623 57.605 58.200 0.047 0.000 0.905 137 S CB 1.522 64.757 63.200 0.058 0.000 1.081 137 S HN 0.117 nan 8.310 nan 0.000 0.477 138 G N 1.170 110.007 108.800 0.061 0.000 3.155 138 G HA2 0.067 4.031 3.960 0.007 0.000 0.213 138 G HA3 0.067 4.031 3.960 0.007 0.000 0.213 138 G C -0.048 174.918 174.900 0.110 0.000 1.196 138 G CA -0.495 44.655 45.100 0.084 0.000 0.846 138 G HN 0.680 nan 8.290 nan 0.000 0.516 139 N N 0.966 119.734 118.700 0.114 0.000 2.429 139 N HA 0.063 4.807 4.740 0.007 0.000 0.271 139 N C 1.370 177.027 175.510 0.246 0.000 1.272 139 N CA -0.029 53.109 53.050 0.147 0.000 0.921 139 N CB 1.480 40.046 38.487 0.132 0.000 1.128 139 N HN 0.109 nan 8.380 nan 0.000 0.481 140 L N 1.680 123.037 121.223 0.224 0.000 2.275 140 L HA -0.163 4.181 4.340 0.007 0.000 0.215 140 L C 2.001 179.061 176.870 0.316 0.000 1.119 140 L CA 0.899 55.885 54.840 0.244 0.000 0.790 140 L CB -0.426 41.758 42.059 0.210 0.000 0.919 140 L HN 0.733 nan 8.230 nan 0.000 0.443 141 H N -2.160 117.008 119.070 0.164 0.000 2.543 141 H HA -0.018 4.542 4.556 0.007 0.000 0.286 141 H C 1.687 177.127 175.328 0.185 0.000 1.037 141 H CA 0.600 56.770 56.048 0.202 0.000 1.250 141 H CB -0.063 29.815 29.762 0.193 0.000 1.373 141 H HN 0.218 nan 8.280 nan 0.000 0.580 142 G N -0.074 108.810 108.800 0.138 0.000 3.393 142 G HA2 0.077 4.041 3.960 0.007 0.000 0.255 142 G HA3 0.077 4.041 3.960 0.007 0.000 0.255 142 G C 0.561 175.492 174.900 0.052 0.000 1.097 142 G CA -0.316 44.755 45.100 -0.048 0.000 0.780 142 G HN 0.483 nan 8.290 nan 0.000 0.540 143 Q N -0.463 119.424 119.800 0.146 0.000 2.093 143 Q HA 0.107 4.451 4.340 0.007 0.000 0.217 143 Q C -1.572 174.595 176.000 0.279 0.000 0.785 143 Q CA -1.002 54.917 55.803 0.193 0.000 1.038 143 Q CB 1.229 30.150 28.738 0.305 0.000 1.190 143 Q HN 0.201 nan 8.270 nan 0.000 0.468 144 P HA -0.207 nan 4.420 nan 0.000 0.213 144 P C 1.425 178.822 177.300 0.161 0.000 1.170 144 P CA 1.253 64.488 63.100 0.224 0.000 0.902 144 P CB 0.140 32.007 31.700 0.278 0.000 0.789 145 V N -0.128 119.730 119.914 -0.094 0.000 2.568 145 V HA -0.243 3.881 4.120 0.007 0.000 0.253 145 V C 2.415 178.463 176.094 -0.076 0.000 1.072 145 V CA 2.034 64.225 62.300 -0.182 0.000 1.084 145 V CB -1.856 29.710 31.823 -0.428 0.000 0.676 145 V HN 0.118 nan 8.190 nan 0.000 0.469 146 A N -0.767 122.028 122.820 -0.041 0.000 2.015 146 A HA -0.113 4.211 4.320 0.007 0.000 0.219 146 A C 1.924 179.400 177.584 -0.181 0.000 1.163 146 A CA 1.485 53.426 52.037 -0.159 0.000 0.646 146 A CB -0.561 18.333 19.000 -0.177 0.000 0.806 146 A HN 0.512 nan 8.150 nan 0.000 0.448 147 F N -0.754 119.207 119.950 0.018 0.000 2.569 147 F HA 0.178 4.710 4.527 0.007 0.000 0.295 147 F C 1.821 177.618 175.800 -0.005 0.000 1.115 147 F CA 0.609 58.647 58.000 0.063 0.000 1.450 147 F CB -0.027 38.972 39.000 -0.000 0.000 1.107 147 F HN 0.077 nan 8.300 nan 0.000 0.563 148 L N -0.719 120.587 121.223 0.137 0.000 2.307 148 L HA 0.065 4.409 4.340 0.007 0.000 0.211 148 L C 0.637 177.499 176.870 -0.013 0.000 1.099 148 L CA 0.179 55.054 54.840 0.057 0.000 0.816 148 L CB -0.180 41.916 42.059 0.061 0.000 0.952 148 L HN -0.058 nan 8.230 nan 0.000 0.455 149 L N 0.808 121.992 121.223 -0.064 0.000 2.410 149 L HA 0.027 4.371 4.340 0.007 0.000 0.273 149 L C 1.291 178.097 176.870 -0.107 0.000 1.152 149 L CA 0.120 54.902 54.840 -0.098 0.000 0.855 149 L CB 1.073 43.049 42.059 -0.139 0.000 1.129 149 L HN 0.115 nan 8.230 nan 0.000 0.463 150 K N 1.863 122.214 120.400 -0.081 0.000 2.062 150 K HA -0.142 4.182 4.320 0.007 0.000 0.205 150 K C 1.354 177.895 176.600 -0.098 0.000 1.051 150 K CA 1.224 57.467 56.287 -0.073 0.000 0.941 150 K CB 0.136 32.606 32.500 -0.051 0.000 0.719 150 K HN 0.516 nan 8.250 nan 0.000 0.440 151 E N 0.480 120.616 120.200 -0.107 0.000 2.472 151 E HA -0.106 4.248 4.350 0.007 0.000 0.200 151 E C 0.839 177.339 176.600 -0.167 0.000 1.046 151 E CA 0.550 56.880 56.400 -0.117 0.000 0.871 151 E CB 0.126 29.761 29.700 -0.107 0.000 0.806 151 E HN 0.037 nan 8.360 nan 0.000 0.533 152 L N -0.061 121.025 121.223 -0.228 0.000 2.693 152 L HA 0.168 4.513 4.340 0.007 0.000 0.235 152 L C 0.287 176.873 176.870 -0.473 0.000 1.127 152 L CA 0.036 54.650 54.840 -0.377 0.000 0.914 152 L CB 0.050 41.828 42.059 -0.468 0.000 1.193 152 L HN -0.180 nan 8.230 nan 0.000 0.502 153 K N 0.175 120.420 120.400 -0.257 0.000 2.436 153 K HA 0.363 4.687 4.320 0.007 0.000 0.282 153 K C 1.280 177.829 176.600 -0.085 0.000 1.044 153 K CA 1.050 57.255 56.287 -0.136 0.000 1.028 153 K CB -0.034 32.430 32.500 -0.060 0.000 0.919 153 K HN 0.233 nan 8.250 nan 0.000 0.474 154 G N 3.907 112.727 108.800 0.033 0.000 2.179 154 G HA2 -0.248 3.716 3.960 0.007 0.000 0.260 154 G HA3 -0.248 3.716 3.960 0.007 0.000 0.260 154 G C 0.476 175.399 174.900 0.038 0.000 0.977 154 G CA 0.318 45.463 45.100 0.075 0.000 0.641 154 G HN 0.612 nan 8.290 nan 0.000 0.533 155 K N -0.021 120.314 120.400 -0.107 0.000 2.437 155 K HA 0.347 4.671 4.320 0.007 0.000 0.198 155 K C 0.355 176.961 176.600 0.009 0.000 1.024 155 K CA 0.428 56.642 56.287 -0.123 0.000 1.148 155 K CB -0.034 32.313 32.500 -0.254 0.000 0.860 155 K HN 0.823 nan 8.250 nan 0.000 0.515 156 F N -0.434 119.461 119.950 -0.091 0.000 2.703 156 F HA 0.498 5.029 4.527 0.007 0.000 0.308 156 F C -3.147 172.626 175.800 -0.046 0.000 1.126 156 F CA -4.024 53.928 58.000 -0.081 0.000 0.959 156 F CB -0.260 38.651 39.000 -0.148 0.000 1.297 156 F HN -0.259 nan 8.300 nan 0.000 0.441 157 P HA 0.100 nan 4.420 nan 0.000 0.269 157 P C -0.628 176.535 177.300 -0.229 0.000 1.217 157 P CA 0.034 63.161 63.100 0.044 0.000 0.783 157 P CB 0.891 32.736 31.700 0.242 0.000 0.898 158 D N 0.366 120.656 120.400 -0.182 0.000 2.389 158 D HA 0.165 4.809 4.640 0.007 0.000 0.247 158 D C -0.055 175.914 176.300 -0.550 0.000 1.128 158 D CA 0.096 53.911 54.000 -0.308 0.000 0.884 158 D CB 0.842 41.549 40.800 -0.155 0.000 1.194 158 D HN 0.000 nan 8.370 nan 0.000 0.441 159 V N 4.252 123.833 119.914 -0.556 0.000 2.472 159 V HA 0.243 4.368 4.120 0.007 0.000 0.290 159 V C -2.096 173.840 176.094 -0.263 0.000 1.037 159 V CA -1.858 60.006 62.300 -0.726 0.000 0.908 159 V CB 1.584 33.149 31.823 -0.431 0.000 0.985 159 V HN 0.373 nan 8.190 nan 0.000 0.454 160 P HA 0.210 nan 4.420 nan 0.000 0.260 160 P C 0.897 178.246 177.300 0.081 0.000 1.185 160 P CA 1.443 64.501 63.100 -0.070 0.000 0.763 160 P CB 0.378 32.049 31.700 -0.048 0.000 0.776 161 G N 1.989 110.812 108.800 0.039 0.000 2.179 161 G HA2 -0.275 3.689 3.960 0.007 0.000 0.220 161 G HA3 -0.275 3.689 3.960 0.007 0.000 0.220 161 G C 0.369 175.146 174.900 -0.205 0.000 0.990 161 G CA -0.407 44.649 45.100 -0.074 0.000 0.646 161 G HN 0.444 nan 8.290 nan 0.000 0.517 162 F N 1.608 121.530 119.950 -0.046 0.000 2.688 162 F HA 0.258 4.790 4.527 0.007 0.000 0.310 162 F C 2.194 177.779 175.800 -0.358 0.000 1.098 162 F CA 0.682 58.515 58.000 -0.278 0.000 1.228 162 F CB 0.574 39.437 39.000 -0.228 0.000 1.042 162 F HN 0.215 nan 8.300 nan 0.000 0.557 163 S N 0.697 116.397 115.700 0.000 0.000 2.419 163 S HA -0.217 4.258 4.470 0.007 0.000 0.235 163 S C 1.871 176.466 174.600 -0.007 0.000 1.019 163 S CA 1.117 59.317 58.200 0.000 0.000 0.982 163 S CB -0.982 62.246 63.200 0.048 0.000 0.789 163 S HN 0.690 nan 8.310 nan 0.000 0.490 164 W N 2.160 123.476 121.300 0.027 0.000 2.465 164 W HA 0.253 4.917 4.660 0.007 0.000 0.268 164 W C -0.173 176.378 176.519 0.052 0.000 1.242 164 W CA -0.283 57.074 57.345 0.019 0.000 1.248 164 W CB -1.122 28.324 29.460 -0.022 0.000 1.118 164 W HN -0.007 nan 8.180 nan 0.000 0.587 165 V N 3.278 122.690 119.914 -0.837 0.000 2.655 165 V HA 0.120 4.244 4.120 0.007 0.000 0.300 165 V C 0.300 176.274 176.094 -0.199 0.000 1.044 165 V CA 0.725 62.598 62.300 -0.711 0.000 1.095 165 V CB 0.834 32.238 31.823 -0.698 0.000 0.952 165 V HN -0.014 nan 8.190 nan 0.000 0.485 166 T N 6.657 121.158 114.554 -0.089 0.000 2.864 166 T HA 0.349 4.703 4.350 0.007 0.000 0.299 166 T C -2.564 172.136 174.700 0.001 0.000 1.011 166 T CA -1.131 60.963 62.100 -0.010 0.000 0.975 166 T CB 1.520 70.407 68.868 0.031 0.000 0.962 166 T HN 0.444 nan 8.240 nan 0.000 0.448 167 P HA 0.015 nan 4.420 nan 0.000 0.255 167 P C 0.840 178.140 177.300 0.000 0.000 1.173 167 P CA -0.043 63.056 63.100 -0.001 0.000 0.780 167 P CB -0.103 31.587 31.700 -0.017 0.000 0.758 168 C N 3.793 123.096 119.300 0.005 0.000 2.865 168 C HA 0.368 4.833 4.460 0.007 0.000 0.280 168 C C 0.868 175.852 174.990 -0.010 0.000 1.255 168 C CA -0.364 58.656 59.018 0.004 0.000 1.705 168 C CB -0.789 26.962 27.740 0.018 0.000 2.080 168 C HN 0.491 nan 8.230 nan 0.000 0.591 169 I N 1.365 121.925 120.570 -0.017 0.000 2.785 169 I HA 0.715 4.889 4.170 0.007 0.000 0.302 169 I C -0.387 175.709 176.117 -0.035 0.000 1.069 169 I CA -0.639 60.646 61.300 -0.024 0.000 1.045 169 I CB 1.571 39.559 38.000 -0.021 0.000 1.236 169 I HN 0.266 nan 8.210 nan 0.000 0.429 170 S N 3.186 118.865 115.700 -0.034 0.000 2.747 170 S HA 0.741 5.216 4.470 0.007 0.000 0.300 170 S C 1.121 175.699 174.600 -0.037 0.000 1.121 170 S CA -0.190 57.985 58.200 -0.041 0.000 0.995 170 S CB 1.478 64.656 63.200 -0.037 0.000 1.113 170 S HN 1.102 nan 8.310 nan 0.000 0.547 171 A N 0.406 123.202 122.820 -0.040 0.000 2.131 171 A HA -0.043 4.282 4.320 0.007 0.000 0.220 171 A C 1.746 179.347 177.584 0.028 0.000 1.158 171 A CA 1.071 53.093 52.037 -0.025 0.000 0.665 171 A CB -0.549 18.428 19.000 -0.039 0.000 0.795 171 A HN 0.631 nan 8.150 nan 0.000 0.460 172 K N 0.154 120.568 120.400 0.023 0.000 2.444 172 K HA 0.037 4.362 4.320 0.007 0.000 0.193 172 K C -0.170 176.442 176.600 0.019 0.000 1.024 172 K CA 0.439 56.754 56.287 0.047 0.000 1.077 172 K CB 0.163 32.645 32.500 -0.030 0.000 0.833 172 K HN 0.480 nan 8.250 nan 0.000 0.517 173 D N 0.291 120.703 120.400 0.021 0.000 2.402 173 D HA 0.119 4.764 4.640 0.007 0.000 0.216 173 D C 0.074 176.408 176.300 0.057 0.000 1.128 173 D CA -0.022 53.990 54.000 0.021 0.000 0.833 173 D CB 0.842 41.639 40.800 -0.005 0.000 0.971 173 D HN 0.126 nan 8.370 nan 0.000 0.503 174 I N 0.748 121.358 120.570 0.065 0.000 2.498 174 I HA 0.289 4.464 4.170 0.007 0.000 0.290 174 I C -1.541 174.574 176.117 -0.004 0.000 1.032 174 I CA -0.778 60.518 61.300 -0.008 0.000 1.073 174 I CB 2.149 40.052 38.000 -0.162 0.000 1.251 174 I HN -0.396 nan 8.210 nan 0.000 0.426 175 V N 7.607 127.519 119.914 -0.003 0.000 2.531 175 V HA 0.414 4.539 4.120 0.007 0.000 0.301 175 V C -1.094 175.021 176.094 0.034 0.000 1.034 175 V CA -0.520 61.796 62.300 0.026 0.000 0.865 175 V CB 1.636 33.541 31.823 0.137 0.000 0.995 175 V HN 0.515 nan 8.190 nan 0.000 0.424 176 Y N 4.671 125.046 120.300 0.124 0.000 2.334 176 Y HA 0.704 5.258 4.550 0.007 0.000 0.328 176 Y C 0.252 176.267 175.900 0.193 0.000 1.130 176 Y CA -0.753 57.450 58.100 0.171 0.000 1.163 176 Y CB 1.582 40.108 38.460 0.111 0.000 1.207 176 Y HN 0.416 nan 8.280 nan 0.000 0.471 177 I N 1.668 122.451 120.570 0.355 0.000 2.534 177 I HA 0.456 4.630 4.170 0.007 0.000 0.286 177 I C 0.324 176.534 176.117 0.154 0.000 1.094 177 I CA -0.528 60.917 61.300 0.242 0.000 1.055 177 I CB 1.983 40.062 38.000 0.133 0.000 1.225 177 I HN 0.822 nan 8.210 nan 0.000 0.435 178 G N 5.128 114.012 108.800 0.140 0.000 2.175 178 G HA2 -0.156 3.809 3.960 0.007 0.000 0.182 178 G HA3 -0.156 3.809 3.960 0.007 0.000 0.182 178 G C -0.003 174.933 174.900 0.059 0.000 1.003 178 G CA -0.736 44.412 45.100 0.081 0.000 0.666 178 G HN 0.455 nan 8.290 nan 0.000 0.506 179 L N 0.338 121.608 121.223 0.077 0.000 2.490 179 L HA 0.426 4.770 4.340 0.007 0.000 0.274 179 L C 1.728 178.596 176.870 -0.003 0.000 1.201 179 L CA 1.143 55.985 54.840 0.004 0.000 0.869 179 L CB 0.509 42.560 42.059 -0.014 0.000 1.123 179 L HN 0.584 nan 8.230 nan 0.000 0.484 180 R N 0.015 120.479 120.500 -0.060 0.000 2.359 180 R HA 0.130 4.474 4.340 0.007 0.000 0.242 180 R C -0.662 175.599 176.300 -0.065 0.000 0.809 180 R CA -0.396 55.677 56.100 -0.045 0.000 1.067 180 R CB 0.189 30.470 30.300 -0.032 0.000 1.693 180 R HN 0.490 nan 8.270 nan 0.000 0.451 181 D N 1.590 121.926 120.400 -0.105 0.000 2.405 181 D HA 0.281 4.925 4.640 0.007 0.000 0.264 181 D C -1.387 174.927 176.300 0.023 0.000 1.240 181 D CA -0.344 53.635 54.000 -0.035 0.000 0.893 181 D CB 1.709 42.497 40.800 -0.021 0.000 1.198 181 D HN 0.064 nan 8.370 nan 0.000 0.514 182 V N 2.705 122.610 119.914 -0.016 0.000 2.448 182 V HA 0.392 4.517 4.120 0.007 0.000 0.295 182 V C 0.201 176.288 176.094 -0.013 0.000 1.025 182 V CA -0.978 61.304 62.300 -0.029 0.000 0.859 182 V CB 1.804 33.576 31.823 -0.084 0.000 0.988 182 V HN 0.324 nan 8.190 nan 0.000 0.431 183 D N 5.568 125.967 120.400 -0.001 0.000 2.357 183 D HA 0.199 4.843 4.640 0.007 0.000 0.242 183 D C -1.488 174.820 176.300 0.013 0.000 1.153 183 D CA -1.597 52.404 54.000 0.003 0.000 0.918 183 D CB 1.091 41.893 40.800 0.004 0.000 1.181 183 D HN 0.228 nan 8.370 nan 0.000 0.435 184 P HA -0.135 nan 4.420 nan 0.000 0.214 184 P C 1.429 178.775 177.300 0.077 0.000 1.163 184 P CA 1.694 64.814 63.100 0.034 0.000 0.889 184 P CB 0.115 31.815 31.700 -0.001 0.000 0.790 185 G N -0.110 108.709 108.800 0.032 0.000 2.440 185 G HA2 -0.281 3.683 3.960 0.007 0.000 0.218 185 G HA3 -0.281 3.683 3.960 0.007 0.000 0.218 185 G C 1.455 176.392 174.900 0.061 0.000 1.154 185 G CA 0.853 45.976 45.100 0.038 0.000 0.767 185 G HN 0.301 nan 8.290 nan 0.000 0.552 186 E N -0.632 119.573 120.200 0.010 0.000 2.077 186 E HA -0.159 4.195 4.350 0.007 0.000 0.193 186 E C 2.201 178.755 176.600 -0.076 0.000 0.989 186 E CA 0.775 57.143 56.400 -0.054 0.000 0.800 186 E CB -0.316 29.331 29.700 -0.089 0.000 0.746 186 E HN 0.561 nan 8.360 nan 0.000 0.452 187 H N -0.306 118.698 119.070 -0.110 0.000 2.421 187 H HA -0.167 4.393 4.556 0.007 0.000 0.298 187 H C 1.927 177.197 175.328 -0.097 0.000 1.087 187 H CA 1.403 57.363 56.048 -0.147 0.000 1.330 187 H CB 0.037 29.734 29.762 -0.108 0.000 1.388 187 H HN 0.246 nan 8.280 nan 0.000 0.526 188 Y N 1.012 121.251 120.300 -0.102 0.000 2.200 188 Y HA -0.121 4.434 4.550 0.007 0.000 0.290 188 Y C 2.477 178.271 175.900 -0.176 0.000 1.137 188 Y CA 1.441 59.469 58.100 -0.120 0.000 1.163 188 Y CB -0.457 37.968 38.460 -0.057 0.000 0.988 188 Y HN 0.091 nan 8.280 nan 0.000 0.518 189 I N 0.697 121.188 120.570 -0.132 0.000 2.252 189 I HA -0.291 3.884 4.170 0.007 0.000 0.245 189 I C 2.442 178.385 176.117 -0.289 0.000 1.102 189 I CA 1.837 63.010 61.300 -0.211 0.000 1.385 189 I CB -0.501 37.432 38.000 -0.112 0.000 1.064 189 I HN 0.376 nan 8.210 nan 0.000 0.414 190 I N -1.309 119.068 120.570 -0.321 0.000 2.394 190 I HA -0.172 4.002 4.170 0.007 0.000 0.251 190 I C 2.313 178.216 176.117 -0.357 0.000 1.136 190 I CA 1.292 62.389 61.300 -0.339 0.000 1.425 190 I CB -0.485 37.230 38.000 -0.476 0.000 1.079 190 I HN 0.047 nan 8.210 nan 0.000 0.425 191 K N 1.407 121.529 120.400 -0.463 0.000 2.031 191 K HA -0.013 4.311 4.320 0.007 0.000 0.205 191 K C 2.194 178.601 176.600 -0.322 0.000 1.049 191 K CA 1.833 57.891 56.287 -0.383 0.000 0.939 191 K CB -0.919 31.312 32.500 -0.449 0.000 0.717 191 K HN 0.351 nan 8.250 nan 0.000 0.438 192 T N 2.189 116.476 114.554 -0.445 0.000 2.708 192 T HA -0.103 4.251 4.350 0.007 0.000 0.266 192 T C 1.732 176.275 174.700 -0.261 0.000 1.037 192 T CA 1.055 62.903 62.100 -0.421 0.000 1.146 192 T CB -0.125 68.342 68.868 -0.668 0.000 0.865 192 T HN -0.042 nan 8.240 nan 0.000 0.435 193 L N 0.424 121.505 121.223 -0.236 0.000 2.478 193 L HA 0.289 4.634 4.340 0.007 0.000 0.223 193 L C 2.000 178.806 176.870 -0.106 0.000 1.140 193 L CA 0.898 55.645 54.840 -0.155 0.000 0.842 193 L CB -1.031 40.941 42.059 -0.145 0.000 0.953 193 L HN 0.506 nan 8.230 nan 0.000 0.452 194 G N -0.318 108.414 108.800 -0.113 0.000 2.153 194 G HA2 -0.306 3.658 3.960 0.007 0.000 0.252 194 G HA3 -0.306 3.658 3.960 0.007 0.000 0.252 194 G C 0.576 175.466 174.900 -0.017 0.000 0.994 194 G CA 0.260 45.324 45.100 -0.060 0.000 0.698 194 G HN 0.336 nan 8.290 nan 0.000 0.521 195 I N -0.182 120.373 120.570 -0.024 0.000 2.872 195 I HA 0.132 4.307 4.170 0.007 0.000 0.291 195 I C 0.920 177.070 176.117 0.053 0.000 1.216 195 I CA 0.234 61.549 61.300 0.026 0.000 1.424 195 I CB 0.505 38.526 38.000 0.034 0.000 1.351 195 I HN 0.095 nan 8.210 nan 0.000 0.592 196 K N 5.987 126.364 120.400 -0.039 0.000 2.201 196 K HA 0.370 4.695 4.320 0.007 0.000 0.278 196 K C -1.176 175.345 176.600 -0.131 0.000 1.027 196 K CA -0.203 55.905 56.287 -0.298 0.000 0.909 196 K CB 0.633 32.570 32.500 -0.937 0.000 1.062 196 K HN 0.418 nan 8.250 nan 0.000 0.465 197 Y N 1.022 121.050 120.300 -0.453 0.000 2.597 197 Y HA 0.653 5.207 4.550 0.007 0.000 0.340 197 Y C -1.620 173.939 175.900 -0.570 0.000 1.097 197 Y CA -1.760 56.152 58.100 -0.313 0.000 1.037 197 Y CB 0.976 39.379 38.460 -0.095 0.000 1.305 197 Y HN 0.309 nan 8.280 nan 0.000 0.463 198 F N 2.159 122.119 119.950 0.018 0.000 2.676 198 F HA 0.539 5.071 4.527 0.008 0.000 0.371 198 F C 0.281 176.116 175.800 0.058 0.000 1.141 198 F CA -0.839 57.122 58.000 -0.064 0.000 1.133 198 F CB 1.413 40.376 39.000 -0.062 0.000 1.376 198 F HN 0.729 nan 8.300 nan 0.000 0.491 199 S N 2.257 118.099 115.700 0.237 0.000 2.634 199 S HA 0.257 4.731 4.470 0.007 0.000 0.261 199 S C 1.468 176.149 174.600 0.136 0.000 1.271 199 S CA -0.786 57.534 58.200 0.199 0.000 0.985 199 S CB 0.813 64.140 63.200 0.213 0.000 0.968 199 S HN 0.449 nan 8.310 nan 0.000 0.568 200 M N 1.353 121.008 119.600 0.091 0.000 2.202 200 M HA -0.087 4.397 4.480 0.007 0.000 0.262 200 M C 2.521 178.854 176.300 0.056 0.000 1.063 200 M CA 2.146 57.485 55.300 0.064 0.000 1.097 200 M CB -2.473 30.155 32.600 0.047 0.000 1.382 200 M HN 1.042 nan 8.290 nan 0.000 0.413 201 T N -1.211 113.380 114.554 0.061 0.000 2.788 201 T HA -0.154 4.201 4.350 0.007 0.000 0.268 201 T C 1.632 176.359 174.700 0.045 0.000 1.044 201 T CA 1.694 63.822 62.100 0.046 0.000 1.139 201 T CB -0.067 68.828 68.868 0.046 0.000 0.867 201 T HN 0.278 nan 8.240 nan 0.000 0.454 202 E N 0.614 120.857 120.200 0.071 0.000 2.150 202 E HA 0.039 4.393 4.350 0.007 0.000 0.193 202 E C 2.316 178.942 176.600 0.043 0.000 0.985 202 E CA 0.735 57.189 56.400 0.090 0.000 0.814 202 E CB -0.451 29.382 29.700 0.222 0.000 0.752 202 E HN 0.440 nan 8.360 nan 0.000 0.466 203 V N 1.468 121.401 119.914 0.032 0.000 2.358 203 V HA -0.220 3.904 4.120 0.007 0.000 0.246 203 V C 1.414 177.489 176.094 -0.033 0.000 1.047 203 V CA 1.843 64.125 62.300 -0.030 0.000 1.035 203 V CB -0.399 31.419 31.823 -0.008 0.000 0.658 203 V HN 0.231 nan 8.190 nan 0.000 0.452 204 D N 0.053 120.450 120.400 -0.006 0.000 2.117 204 D HA -0.166 4.478 4.640 0.007 0.000 0.198 204 D C 2.098 178.388 176.300 -0.016 0.000 0.982 204 D CA 1.386 55.381 54.000 -0.008 0.000 0.828 204 D CB -0.173 40.631 40.800 0.006 0.000 0.967 204 D HN 0.423 nan 8.370 nan 0.000 0.464 205 K N 0.682 121.076 120.400 -0.009 0.000 1.985 205 K HA -0.099 4.225 4.320 0.007 0.000 0.210 205 K C 2.265 178.849 176.600 -0.027 0.000 1.047 205 K CA 0.941 57.221 56.287 -0.011 0.000 0.932 205 K CB -0.161 32.340 32.500 0.001 0.000 0.716 205 K HN 0.081 nan 8.250 nan 0.000 0.439 206 L N -0.303 120.894 121.223 -0.043 0.000 2.162 206 L HA 0.129 4.473 4.340 0.007 0.000 0.205 206 L C 0.912 177.724 176.870 -0.097 0.000 1.086 206 L CA 0.471 55.268 54.840 -0.072 0.000 0.778 206 L CB -0.320 41.675 42.059 -0.107 0.000 0.928 206 L HN 0.609 nan 8.230 nan 0.000 0.446 207 G N -0.210 108.524 108.800 -0.110 0.000 2.784 207 G HA2 -0.196 3.768 3.960 0.007 0.000 0.686 207 G HA3 -0.196 3.768 3.960 0.007 0.000 0.686 207 G C -0.048 174.746 174.900 -0.175 0.000 1.156 207 G CA -0.316 44.707 45.100 -0.128 0.000 0.757 207 G HN -0.013 nan 8.290 nan 0.000 0.642 208 I N 2.158 122.614 120.570 -0.191 0.000 2.423 208 I HA 0.043 4.217 4.170 0.007 0.000 0.254 208 I C 2.541 178.558 176.117 -0.166 0.000 1.151 208 I CA 3.085 64.273 61.300 -0.186 0.000 1.421 208 I CB -0.522 37.383 38.000 -0.158 0.000 1.079 208 I HN 0.930 nan 8.210 nan 0.000 0.431 209 G N -0.067 108.582 108.800 -0.252 0.000 2.433 209 G HA2 -0.345 3.620 3.960 0.007 0.000 0.216 209 G HA3 -0.345 3.620 3.960 0.007 0.000 0.216 209 G C 1.743 176.615 174.900 -0.046 0.000 1.186 209 G CA 1.050 46.083 45.100 -0.112 0.000 0.779 209 G HN 0.307 nan 8.290 nan 0.000 0.543 210 K N 0.377 120.708 120.400 -0.115 0.000 2.097 210 K HA 0.022 4.346 4.320 0.007 0.000 0.205 210 K C 2.542 178.994 176.600 -0.245 0.000 1.050 210 K CA 1.069 57.281 56.287 -0.125 0.000 0.938 210 K CB -0.768 31.665 32.500 -0.111 0.000 0.718 210 K HN 0.166 nan 8.250 nan 0.000 0.442 211 V N 0.877 120.557 119.914 -0.391 0.000 2.282 211 V HA -0.316 3.808 4.120 0.007 0.000 0.249 211 V C 2.367 178.099 176.094 -0.605 0.000 1.057 211 V CA 1.919 63.744 62.300 -0.791 0.000 1.032 211 V CB -0.490 30.882 31.823 -0.751 0.000 0.645 211 V HN 0.339 nan 8.190 nan 0.000 0.447 212 M N -0.751 118.637 119.600 -0.354 0.000 2.132 212 M HA -0.136 4.349 4.480 0.007 0.000 0.263 212 M C 2.139 178.176 176.300 -0.439 0.000 1.065 212 M CA 1.429 56.460 55.300 -0.449 0.000 1.122 212 M CB -1.339 31.095 32.600 -0.276 0.000 1.365 212 M HN 0.437 nan 8.290 nan 0.000 0.411 213 E N 0.326 120.430 120.200 -0.161 0.000 2.070 213 E HA -0.232 4.122 4.350 0.007 0.000 0.197 213 E C 1.914 178.525 176.600 0.018 0.000 1.004 213 E CA 1.615 58.011 56.400 -0.006 0.000 0.805 213 E CB 0.094 29.804 29.700 0.016 0.000 0.744 213 E HN 0.550 nan 8.360 nan 0.000 0.451 214 E N -0.753 119.427 120.200 -0.033 0.000 2.072 214 E HA -0.151 4.203 4.350 0.007 0.000 0.190 214 E C 2.259 178.976 176.600 0.196 0.000 0.982 214 E CA 1.562 58.025 56.400 0.105 0.000 0.803 214 E CB -0.110 29.697 29.700 0.178 0.000 0.755 214 E HN 0.400 nan 8.360 nan 0.000 0.453 215 T N -0.677 113.939 114.554 0.103 0.000 2.803 215 T HA -0.162 4.193 4.350 0.007 0.000 0.269 215 T C 1.614 176.461 174.700 0.244 0.000 1.052 215 T CA 0.969 63.179 62.100 0.184 0.000 1.136 215 T CB -0.297 68.580 68.868 0.016 0.000 0.864 215 T HN -0.028 nan 8.240 nan 0.000 0.467 216 F N 2.580 122.622 119.950 0.153 0.000 2.187 216 F HA 0.150 4.680 4.527 0.006 0.000 0.295 216 F C 3.094 178.956 175.800 0.103 0.000 1.091 216 F CA 0.365 58.428 58.000 0.105 0.000 1.308 216 F CB -1.174 37.859 39.000 0.055 0.000 1.030 216 F HN 0.369 nan 8.300 nan 0.000 0.487 217 S N -0.676 115.207 115.700 0.304 0.000 2.399 217 S HA -0.273 4.202 4.470 0.007 0.000 0.231 217 S C 2.013 176.729 174.600 0.192 0.000 1.022 217 S CA 1.022 59.341 58.200 0.198 0.000 0.983 217 S CB -1.428 61.869 63.200 0.161 0.000 0.803 217 S HN 0.442 nan 8.310 nan 0.000 0.480 218 Y N 2.108 122.480 120.300 0.121 0.000 2.163 218 Y HA 0.141 4.695 4.550 0.007 0.000 0.288 218 Y C 1.900 177.850 175.900 0.082 0.000 1.136 218 Y CA 1.363 59.515 58.100 0.087 0.000 1.147 218 Y CB -0.256 38.255 38.460 0.085 0.000 0.987 218 Y HN 0.218 nan 8.280 nan 0.000 0.509 219 L N -0.859 120.441 121.223 0.128 0.000 2.416 219 L HA 0.027 4.372 4.340 0.007 0.000 0.216 219 L C 1.413 178.293 176.870 0.017 0.000 1.098 219 L CA 0.400 55.254 54.840 0.023 0.000 0.840 219 L CB 0.038 42.214 42.059 0.195 0.000 0.981 219 L HN 0.215 nan 8.230 nan 0.000 0.462 220 L N -1.827 119.437 121.223 0.068 0.000 2.817 220 L HA 0.290 4.635 4.340 0.007 0.000 0.248 220 L C 2.336 179.212 176.870 0.010 0.000 1.133 220 L CA 0.226 55.081 54.840 0.025 0.000 0.935 220 L CB -0.314 41.751 42.059 0.011 0.000 1.266 220 L HN 0.123 nan 8.230 nan 0.000 0.535 221 G N 1.328 110.142 108.800 0.023 0.000 2.599 221 G HA2 -0.286 3.678 3.960 0.007 0.000 0.219 221 G HA3 -0.286 3.678 3.960 0.007 0.000 0.219 221 G C 1.716 176.613 174.900 -0.006 0.000 1.193 221 G CA 0.929 46.039 45.100 0.017 0.000 0.778 221 G HN 0.249 nan 8.290 nan 0.000 0.589 222 R N -0.265 120.219 120.500 -0.026 0.000 2.052 222 R HA 0.112 4.457 4.340 0.007 0.000 0.224 222 R C 0.395 176.680 176.300 -0.025 0.000 1.165 222 R CA 0.808 56.891 56.100 -0.028 0.000 0.939 222 R CB -0.168 30.106 30.300 -0.042 0.000 0.834 222 R HN 0.174 nan 8.270 nan 0.000 0.435 223 K N 1.600 121.982 120.400 -0.030 0.000 2.203 223 K HA 0.302 4.626 4.320 0.007 0.000 0.251 223 K C -0.738 175.847 176.600 -0.024 0.000 0.944 223 K CA -0.870 55.401 56.287 -0.025 0.000 0.829 223 K CB 1.884 34.368 32.500 -0.026 0.000 1.125 223 K HN -0.222 nan 8.250 nan 0.000 0.430 224 K N 2.816 123.202 120.400 -0.023 0.000 2.227 224 K HA 0.253 4.577 4.320 0.007 0.000 0.280 224 K C 0.061 176.654 176.600 -0.012 0.000 1.041 224 K CA -0.338 55.932 56.287 -0.028 0.000 0.905 224 K CB 0.794 33.272 32.500 -0.036 0.000 1.068 224 K HN 0.557 nan 8.250 nan 0.000 0.470 225 R N 1.963 122.461 120.500 -0.004 0.000 2.799 225 R HA 0.566 4.910 4.340 0.007 0.000 0.270 225 R C -2.929 173.397 176.300 0.044 0.000 1.010 225 R CA -2.372 53.742 56.100 0.024 0.000 0.916 225 R CB 0.106 30.417 30.300 0.019 0.000 1.228 225 R HN 0.242 nan 8.270 nan 0.000 0.469 226 P HA 0.062 nan 4.420 nan 0.000 0.265 226 P C -0.517 176.838 177.300 0.090 0.000 1.187 226 P CA 0.335 63.504 63.100 0.115 0.000 0.766 226 P CB 0.374 32.192 31.700 0.196 0.000 0.820 227 I N 2.627 123.257 120.570 0.100 0.000 2.404 227 I HA 0.263 4.437 4.170 0.007 0.000 0.293 227 I C 0.278 176.507 176.117 0.187 0.000 0.992 227 I CA -0.603 60.770 61.300 0.121 0.000 1.149 227 I CB 1.176 39.223 38.000 0.079 0.000 1.315 227 I HN 0.422 nan 8.210 nan 0.000 0.446 228 H N 6.358 125.516 119.070 0.147 0.000 2.511 228 H HA 0.485 5.045 4.556 0.008 0.000 0.328 228 H C -1.323 174.079 175.328 0.125 0.000 1.044 228 H CA -0.699 55.463 56.048 0.190 0.000 1.212 228 H CB 1.406 31.313 29.762 0.241 0.000 1.428 228 H HN 0.418 nan 8.280 nan 0.000 0.483 229 L N 4.815 125.962 121.223 -0.126 0.000 2.276 229 L HA 0.379 4.724 4.340 0.007 0.000 0.286 229 L C -0.673 176.188 176.870 -0.016 0.000 1.024 229 L CA -0.037 54.805 54.840 0.004 0.000 0.826 229 L CB 1.226 43.291 42.059 0.010 0.000 1.211 229 L HN 0.560 nan 8.230 nan 0.000 0.422 230 S N 5.289 121.012 115.700 0.038 0.000 2.423 230 S HA 0.447 4.921 4.470 0.007 0.000 0.317 230 S C -0.861 173.614 174.600 -0.207 0.000 1.065 230 S CA -0.404 57.736 58.200 -0.100 0.000 1.111 230 S CB -0.115 62.839 63.200 -0.409 0.000 0.968 230 S HN 0.434 nan 8.310 nan 0.000 0.474 231 F N 4.799 124.617 119.950 -0.220 0.000 2.334 231 F HA 0.351 4.883 4.527 0.008 0.000 0.367 231 F C 0.156 175.810 175.800 -0.244 0.000 1.115 231 F CA -1.283 56.610 58.000 -0.178 0.000 1.116 231 F CB 0.768 39.705 39.000 -0.106 0.000 1.230 231 F HN 0.466 nan 8.300 nan 0.000 0.484 232 D N 4.773 125.152 120.400 -0.035 0.000 2.316 232 D HA 0.066 4.710 4.640 0.007 0.000 0.245 232 D C 1.076 177.544 176.300 0.279 0.000 1.171 232 D CA 0.114 54.124 54.000 0.017 0.000 0.856 232 D CB 1.705 42.616 40.800 0.184 0.000 1.090 232 D HN 0.412 nan 8.370 nan 0.000 0.476 233 V N 3.645 123.724 119.914 0.275 0.000 2.688 233 V HA -0.274 3.851 4.120 0.007 0.000 0.256 233 V C 1.555 177.812 176.094 0.272 0.000 1.084 233 V CA 2.248 64.729 62.300 0.301 0.000 1.103 233 V CB -0.528 31.392 31.823 0.161 0.000 0.688 233 V HN 0.681 nan 8.190 nan 0.000 0.480 234 D N -0.356 120.186 120.400 0.237 0.000 2.378 234 D HA 0.006 4.650 4.640 0.007 0.000 0.227 234 D C 1.857 178.265 176.300 0.180 0.000 1.012 234 D CA 0.929 55.061 54.000 0.220 0.000 0.905 234 D CB -0.404 40.554 40.800 0.264 0.000 0.895 234 D HN 0.340 nan 8.370 nan 0.000 0.532 235 G N -0.040 108.869 108.800 0.183 0.000 2.484 235 G HA2 0.043 4.007 3.960 0.007 0.000 0.218 235 G HA3 0.043 4.007 3.960 0.007 0.000 0.218 235 G C 0.712 175.695 174.900 0.140 0.000 1.130 235 G CA 0.020 45.180 45.100 0.100 0.000 0.784 235 G HN 0.279 nan 8.290 nan 0.000 0.543 236 L N 0.303 121.664 121.223 0.231 0.000 2.399 236 L HA 0.298 4.643 4.340 0.007 0.000 0.265 236 L C 0.151 177.184 176.870 0.272 0.000 1.089 236 L CA -0.964 54.031 54.840 0.258 0.000 0.802 236 L CB 1.043 43.283 42.059 0.302 0.000 1.180 236 L HN 0.038 nan 8.230 nan 0.000 0.454 237 D N 1.567 122.183 120.400 0.359 0.000 2.443 237 D HA 0.029 4.673 4.640 0.007 0.000 0.239 237 D C -1.801 174.620 176.300 0.202 0.000 1.136 237 D CA -1.232 52.931 54.000 0.272 0.000 0.879 237 D CB 1.910 42.890 40.800 0.301 0.000 1.195 237 D HN 0.227 nan 8.370 nan 0.000 0.443 238 P HA -0.144 nan 4.420 nan 0.000 0.220 238 P C 1.419 178.705 177.300 -0.023 0.000 1.144 238 P CA 0.481 63.617 63.100 0.060 0.000 0.800 238 P CB 0.305 32.031 31.700 0.043 0.000 0.772 239 V N -2.196 117.623 119.914 -0.159 0.000 2.759 239 V HA -0.188 3.936 4.120 0.007 0.000 0.256 239 V C 1.645 177.456 176.094 -0.472 0.000 1.080 239 V CA 1.707 63.780 62.300 -0.379 0.000 1.101 239 V CB -0.996 30.470 31.823 -0.594 0.000 0.698 239 V HN 0.048 nan 8.190 nan 0.000 0.477 240 F N 0.017 120.015 119.950 0.079 0.000 2.453 240 F HA 0.108 4.639 4.527 0.006 0.000 0.284 240 F C 1.695 177.555 175.800 0.100 0.000 1.065 240 F CA 1.002 59.063 58.000 0.101 0.000 1.411 240 F CB -0.319 38.778 39.000 0.161 0.000 1.131 240 F HN 0.161 nan 8.300 nan 0.000 0.582 241 T N -1.778 112.935 114.554 0.264 0.000 3.532 241 T HA 0.260 4.614 4.350 0.007 0.000 0.241 241 T C -1.886 172.892 174.700 0.131 0.000 1.238 241 T CA -1.622 60.591 62.100 0.188 0.000 1.405 241 T CB 0.452 69.445 68.868 0.207 0.000 0.971 241 T HN -0.095 nan 8.240 nan 0.000 0.640 242 P HA -0.044 nan 4.420 nan 0.000 0.216 242 P C 0.797 178.138 177.300 0.068 0.000 1.150 242 P CA 0.768 63.905 63.100 0.063 0.000 0.837 242 P CB -0.098 31.621 31.700 0.031 0.000 0.786 243 A N 0.901 123.762 122.820 0.069 0.000 2.981 243 A HA 0.399 4.723 4.320 0.007 0.000 0.280 243 A C 0.144 177.775 177.584 0.078 0.000 1.743 243 A CA 0.166 52.242 52.037 0.064 0.000 1.430 243 A CB -1.228 17.804 19.000 0.054 0.000 1.085 243 A HN 0.284 nan 8.150 nan 0.000 0.597 244 T N -2.097 112.510 114.554 0.089 0.000 2.894 244 T HA 0.533 4.887 4.350 0.007 0.000 0.309 244 T C 1.132 175.898 174.700 0.109 0.000 1.208 244 T CA -0.072 62.094 62.100 0.109 0.000 1.016 244 T CB 1.499 70.452 68.868 0.141 0.000 1.192 244 T HN 0.405 nan 8.240 nan 0.000 0.491 245 G N 0.949 109.820 108.800 0.119 0.000 2.422 245 G HA2 0.116 4.080 3.960 0.007 0.000 0.218 245 G HA3 0.116 4.080 3.960 0.007 0.000 0.218 245 G C 0.608 175.589 174.900 0.135 0.000 1.140 245 G CA 0.829 45.995 45.100 0.110 0.000 0.775 245 G HN 0.965 nan 8.290 nan 0.000 0.545 246 T N 0.840 115.504 114.554 0.184 0.000 3.401 246 T HA 0.478 4.832 4.350 0.007 0.000 0.341 246 T C -2.894 171.960 174.700 0.258 0.000 1.674 246 T CA -1.537 60.688 62.100 0.208 0.000 1.600 246 T CB 2.135 71.112 68.868 0.183 0.000 0.974 246 T HN 0.066 nan 8.240 nan 0.000 0.672 247 P HA 0.415 nan 4.420 nan 0.000 0.275 247 P C -0.776 176.601 177.300 0.129 0.000 1.227 247 P CA -0.377 62.813 63.100 0.149 0.000 0.781 247 P CB 1.442 33.207 31.700 0.108 0.000 0.906 248 V N 3.530 123.501 119.914 0.095 0.000 2.524 248 V HA 0.130 4.254 4.120 0.007 0.000 0.297 248 V C 0.732 176.853 176.094 0.046 0.000 1.035 248 V CA -0.964 61.370 62.300 0.055 0.000 0.867 248 V CB 1.743 33.561 31.823 -0.008 0.000 1.004 248 V HN 0.543 nan 8.190 nan 0.000 0.426 249 V N 2.057 121.996 119.914 0.041 0.000 3.332 249 V HA 0.610 4.734 4.120 0.007 0.000 0.305 249 V C 1.291 177.409 176.094 0.039 0.000 1.114 249 V CA 0.730 63.053 62.300 0.038 0.000 1.194 249 V CB 0.190 32.029 31.823 0.027 0.000 1.027 249 V HN 2.046 nan 8.190 nan 0.000 0.492 250 G N 1.411 110.240 108.800 0.049 0.000 2.225 250 G HA2 -0.009 3.955 3.960 0.007 0.000 0.264 250 G HA3 -0.009 3.955 3.960 0.007 0.000 0.264 250 G C 0.452 175.393 174.900 0.069 0.000 1.060 250 G CA 0.297 45.429 45.100 0.054 0.000 0.833 250 G HN 1.859 nan 8.290 nan 0.000 0.498 251 G N -1.290 107.571 108.800 0.101 0.000 2.543 251 G HA2 0.670 4.634 3.960 0.007 0.000 0.290 251 G HA3 0.670 4.634 3.960 0.007 0.000 0.290 251 G C 0.562 175.545 174.900 0.139 0.000 1.310 251 G CA -1.035 44.134 45.100 0.115 0.000 1.025 251 G HN 0.653 nan 8.290 nan 0.000 0.502 252 L N 0.394 121.691 121.223 0.123 0.000 2.467 252 L HA 0.260 4.605 4.340 0.007 0.000 0.270 252 L C 1.217 178.154 176.870 0.112 0.000 1.205 252 L CA -0.363 54.532 54.840 0.092 0.000 0.828 252 L CB 0.935 43.034 42.059 0.067 0.000 1.101 252 L HN 0.624 nan 8.230 nan 0.000 0.479 253 S N 0.554 116.260 115.700 0.009 0.000 2.672 253 S HA 0.137 4.612 4.470 0.007 0.000 0.276 253 S C 0.764 175.069 174.600 -0.492 0.000 1.207 253 S CA -0.629 57.438 58.200 -0.221 0.000 1.002 253 S CB 0.820 63.977 63.200 -0.072 0.000 0.998 253 S HN 0.584 nan 8.310 nan 0.000 0.542 254 Y N 2.073 121.588 120.300 -1.309 0.000 2.069 254 Y HA -0.257 4.297 4.550 0.006 0.000 0.278 254 Y C 2.525 178.231 175.900 -0.324 0.000 1.175 254 Y CA 2.222 59.860 58.100 -0.769 0.000 1.134 254 Y CB -0.339 37.650 38.460 -0.785 0.000 0.965 254 Y HN 0.737 nan 8.280 nan 0.000 0.498 255 R N 0.177 120.583 120.500 -0.156 0.000 2.080 255 R HA -0.206 4.138 4.340 0.007 0.000 0.236 255 R C 2.227 178.470 176.300 -0.095 0.000 1.137 255 R CA 2.166 58.221 56.100 -0.076 0.000 0.943 255 R CB -0.430 29.869 30.300 -0.002 0.000 0.846 255 R HN 0.523 nan 8.270 nan 0.000 0.431 256 E N -0.562 119.585 120.200 -0.087 0.000 2.153 256 E HA -0.145 4.209 4.350 0.007 0.000 0.194 256 E C 2.057 178.665 176.600 0.013 0.000 0.988 256 E CA 1.024 57.410 56.400 -0.022 0.000 0.811 256 E CB -0.180 29.501 29.700 -0.031 0.000 0.746 256 E HN 0.526 nan 8.360 nan 0.000 0.466 257 G N 1.416 110.179 108.800 -0.062 0.000 2.421 257 G HA2 -0.225 3.739 3.960 0.007 0.000 0.216 257 G HA3 -0.225 3.739 3.960 0.007 0.000 0.216 257 G C 1.571 176.446 174.900 -0.042 0.000 1.171 257 G CA 0.386 45.497 45.100 0.018 0.000 0.775 257 G HN 0.096 nan 8.290 nan 0.000 0.543 258 L N -1.060 120.034 121.223 -0.216 0.000 2.201 258 L HA 0.002 4.346 4.340 0.007 0.000 0.212 258 L C 2.537 179.382 176.870 -0.041 0.000 1.105 258 L CA 0.670 55.395 54.840 -0.192 0.000 0.775 258 L CB -0.346 41.532 42.059 -0.301 0.000 0.913 258 L HN 0.261 nan 8.230 nan 0.000 0.440 259 Y N 0.912 121.156 120.300 -0.093 0.000 2.133 259 Y HA -0.248 4.306 4.550 0.006 0.000 0.287 259 Y C 2.404 178.295 175.900 -0.014 0.000 1.134 259 Y CA 1.430 59.503 58.100 -0.046 0.000 1.133 259 Y CB -0.171 38.258 38.460 -0.053 0.000 0.987 259 Y HN -0.024 nan 8.280 nan 0.000 0.502 260 I N -0.247 120.354 120.570 0.052 0.000 2.113 260 I HA -0.435 3.739 4.170 0.007 0.000 0.242 260 I C 2.435 178.550 176.117 -0.002 0.000 1.064 260 I CA 2.337 63.642 61.300 0.008 0.000 1.320 260 I CB -0.903 37.144 38.000 0.079 0.000 1.028 260 I HN 0.387 nan 8.210 nan 0.000 0.406 261 T N -2.009 112.557 114.554 0.019 0.000 2.867 261 T HA -0.156 4.199 4.350 0.007 0.000 0.268 261 T C 1.622 176.308 174.700 -0.023 0.000 1.057 261 T CA 1.209 63.306 62.100 -0.004 0.000 1.136 261 T CB -0.430 68.405 68.868 -0.056 0.000 0.874 261 T HN 0.421 nan 8.240 nan 0.000 0.466 262 E N 0.750 120.907 120.200 -0.072 0.000 2.072 262 E HA -0.104 4.250 4.350 0.007 0.000 0.191 262 E C 2.532 179.113 176.600 -0.031 0.000 0.985 262 E CA 0.936 57.306 56.400 -0.050 0.000 0.801 262 E CB -0.006 29.630 29.700 -0.107 0.000 0.750 262 E HN 0.476 nan 8.360 nan 0.000 0.452 263 E N 0.612 120.719 120.200 -0.155 0.000 2.106 263 E HA -0.127 4.227 4.350 0.007 0.000 0.192 263 E C 2.132 178.817 176.600 0.142 0.000 0.984 263 E CA 0.677 57.050 56.400 -0.045 0.000 0.806 263 E CB -0.081 29.546 29.700 -0.122 0.000 0.750 263 E HN 0.348 nan 8.360 nan 0.000 0.458 264 I N 0.451 121.121 120.570 0.167 0.000 2.394 264 I HA -0.272 3.902 4.170 0.007 0.000 0.251 264 I C 2.433 178.543 176.117 -0.010 0.000 1.136 264 I CA 0.853 62.243 61.300 0.151 0.000 1.425 264 I CB -0.261 37.820 38.000 0.135 0.000 1.079 264 I HN 0.080 nan 8.210 nan 0.000 0.425 265 Y N 2.184 122.437 120.300 -0.078 0.000 2.145 265 Y HA -0.251 4.305 4.550 0.009 0.000 0.286 265 Y C 2.361 178.226 175.900 -0.058 0.000 1.145 265 Y CA 1.598 59.648 58.100 -0.084 0.000 1.148 265 Y CB -0.289 38.127 38.460 -0.073 0.000 0.981 265 Y HN -0.055 nan 8.280 nan 0.000 0.507 266 K N -0.393 119.855 120.400 -0.253 0.000 2.211 266 K HA -0.163 4.162 4.320 0.007 0.000 0.204 266 K C 2.057 178.462 176.600 -0.326 0.000 1.047 266 K CA 1.827 57.932 56.287 -0.304 0.000 0.935 266 K CB -0.397 32.053 32.500 -0.083 0.000 0.728 266 K HN 0.606 nan 8.250 nan 0.000 0.452 267 T N -2.631 111.727 114.554 -0.328 0.000 2.915 267 T HA -0.034 4.321 4.350 0.007 0.000 0.269 267 T C 1.639 176.170 174.700 -0.282 0.000 1.071 267 T CA 1.027 62.913 62.100 -0.355 0.000 1.132 267 T CB -0.342 68.225 68.868 -0.502 0.000 0.878 267 T HN 0.373 nan 8.240 nan 0.000 0.479 268 G N 1.136 109.749 108.800 -0.312 0.000 2.168 268 G HA2 -0.240 3.724 3.960 0.007 0.000 0.263 268 G HA3 -0.240 3.724 3.960 0.007 0.000 0.263 268 G C 0.620 175.440 174.900 -0.134 0.000 0.977 268 G CA 0.497 45.456 45.100 -0.234 0.000 0.659 268 G HN 0.597 nan 8.290 nan 0.000 0.533 269 L N -0.377 120.758 121.223 -0.146 0.000 2.607 269 L HA 0.388 4.732 4.340 0.007 0.000 0.228 269 L C 1.268 178.108 176.870 -0.050 0.000 1.123 269 L CA -0.569 54.220 54.840 -0.084 0.000 0.890 269 L CB 0.144 42.141 42.059 -0.104 0.000 1.103 269 L HN 0.266 nan 8.230 nan 0.000 0.468 270 L N -0.021 121.157 121.223 -0.075 0.000 2.562 270 L HA -0.052 4.292 4.340 0.007 0.000 0.271 270 L C 1.110 177.951 176.870 -0.049 0.000 1.167 270 L CA 0.856 55.654 54.840 -0.070 0.000 0.917 270 L CB 0.992 42.964 42.059 -0.146 0.000 1.187 270 L HN -0.042 nan 8.230 nan 0.000 0.482 271 S N 2.627 118.313 115.700 -0.023 0.000 2.554 271 S HA 0.497 4.971 4.470 0.007 0.000 0.227 271 S C 0.399 174.826 174.600 -0.288 0.000 1.050 271 S CA 0.284 58.438 58.200 -0.077 0.000 0.927 271 S CB 0.099 63.331 63.200 0.053 0.000 0.859 271 S HN 0.908 nan 8.310 nan 0.000 0.494 272 G N 0.896 109.548 108.800 -0.247 0.000 2.718 272 G HA2 0.620 4.585 3.960 0.007 0.000 0.295 272 G HA3 0.620 4.585 3.960 0.007 0.000 0.295 272 G C -2.148 172.430 174.900 -0.536 0.000 1.421 272 G CA -0.446 44.377 45.100 -0.461 0.000 0.902 272 G HN 0.302 nan 8.290 nan 0.000 0.501 273 L N 0.822 121.794 121.223 -0.419 0.000 2.466 273 L HA 0.615 4.960 4.340 0.007 0.000 0.258 273 L C -1.709 175.082 176.870 -0.131 0.000 0.973 273 L CA -0.876 53.796 54.840 -0.280 0.000 0.826 273 L CB 2.640 44.645 42.059 -0.089 0.000 1.372 273 L HN 0.516 nan 8.230 nan 0.000 0.409 274 D N 4.922 125.289 120.400 -0.054 0.000 2.896 274 D HA 0.446 5.091 4.640 0.007 0.000 0.241 274 D C -0.732 175.571 176.300 0.006 0.000 1.188 274 D CA -0.236 53.775 54.000 0.019 0.000 0.879 274 D CB 3.054 43.905 40.800 0.084 0.000 1.553 274 D HN 0.212 nan 8.370 nan 0.000 0.515 275 I N 2.985 123.552 120.570 -0.005 0.000 2.464 275 I HA 0.242 4.417 4.170 0.007 0.000 0.277 275 I C -0.141 175.960 176.117 -0.026 0.000 1.040 275 I CA -0.390 60.895 61.300 -0.025 0.000 1.153 275 I CB 0.580 38.553 38.000 -0.046 0.000 1.274 275 I HN 0.186 nan 8.210 nan 0.000 0.469 276 M N 4.120 123.676 119.600 -0.074 0.000 2.706 276 M HA 0.470 4.954 4.480 0.007 0.000 0.304 276 M C 0.855 177.143 176.300 -0.020 0.000 1.217 276 M CA -0.393 54.854 55.300 -0.089 0.000 0.922 276 M CB 0.845 33.258 32.600 -0.311 0.000 1.637 276 M HN 0.294 nan 8.290 nan 0.000 0.492 277 E N -1.120 119.103 120.200 0.037 0.000 3.170 277 E HA -0.125 4.229 4.350 0.007 0.000 0.284 277 E C -0.810 175.845 176.600 0.091 0.000 0.967 277 E CA 0.329 56.787 56.400 0.097 0.000 0.919 277 E CB -2.269 27.513 29.700 0.136 0.000 1.469 277 E HN 0.511 nan 8.360 nan 0.000 0.444 278 V N 2.178 122.133 119.914 0.070 0.000 2.439 278 V HA 0.125 4.250 4.120 0.007 0.000 0.271 278 V C 0.795 176.927 176.094 0.063 0.000 1.040 278 V CA -0.110 62.228 62.300 0.065 0.000 1.002 278 V CB 1.032 32.884 31.823 0.048 0.000 1.000 278 V HN 0.135 nan 8.190 nan 0.000 0.477 279 N N 7.559 126.297 118.700 0.063 0.000 2.706 279 N HA 0.349 5.093 4.740 0.007 0.000 0.240 279 N C -1.953 173.584 175.510 0.045 0.000 1.039 279 N CA -2.097 50.984 53.050 0.053 0.000 0.888 279 N CB 2.116 40.635 38.487 0.053 0.000 1.128 279 N HN 0.200 nan 8.380 nan 0.000 0.512 280 P HA -0.122 nan 4.420 nan 0.000 0.222 280 P C 1.017 178.334 177.300 0.028 0.000 1.142 280 P CA 1.464 64.584 63.100 0.033 0.000 0.788 280 P CB 0.223 31.941 31.700 0.030 0.000 0.767 281 T N -4.807 109.763 114.554 0.027 0.000 3.065 281 T HA 0.098 4.452 4.350 0.007 0.000 0.252 281 T C 1.358 176.072 174.700 0.023 0.000 1.099 281 T CA 0.268 62.381 62.100 0.022 0.000 1.063 281 T CB -0.768 68.110 68.868 0.017 0.000 0.948 281 T HN 0.068 nan 8.240 nan 0.000 0.506 282 L N 1.392 122.633 121.223 0.030 0.000 2.611 282 L HA 0.357 4.702 4.340 0.007 0.000 0.229 282 L C 1.360 178.249 176.870 0.032 0.000 1.137 282 L CA -0.439 54.420 54.840 0.032 0.000 0.901 282 L CB -0.326 41.758 42.059 0.042 0.000 1.098 282 L HN 0.368 nan 8.230 nan 0.000 0.456 283 G N 0.019 108.836 108.800 0.029 0.000 2.351 283 G HA2 0.113 4.078 3.960 0.007 0.000 0.287 283 G HA3 0.113 4.078 3.960 0.007 0.000 0.287 283 G C 0.693 175.605 174.900 0.019 0.000 1.159 283 G CA -0.373 44.743 45.100 0.026 0.000 0.929 283 G HN 0.171 nan 8.290 nan 0.000 0.435 284 K N 0.483 120.893 120.400 0.017 0.000 2.281 284 K HA -0.054 4.271 4.320 0.007 0.000 0.203 284 K C 1.280 177.885 176.600 0.009 0.000 1.046 284 K CA 1.407 57.701 56.287 0.012 0.000 0.938 284 K CB 0.015 32.521 32.500 0.010 0.000 0.737 284 K HN 0.683 nan 8.250 nan 0.000 0.458 285 T N -4.598 109.962 114.554 0.009 0.000 2.900 285 T HA 0.250 4.604 4.350 0.007 0.000 0.303 285 T C -2.621 172.085 174.700 0.010 0.000 1.142 285 T CA -1.953 60.151 62.100 0.007 0.000 1.007 285 T CB 2.075 70.945 68.868 0.004 0.000 1.156 285 T HN -0.336 nan 8.240 nan 0.000 0.490 286 P HA -0.152 nan 4.420 nan 0.000 0.216 286 P C 1.448 178.755 177.300 0.011 0.000 1.150 286 P CA 1.520 64.627 63.100 0.011 0.000 0.843 286 P CB 0.138 31.843 31.700 0.008 0.000 0.787 287 E N 0.798 121.003 120.200 0.008 0.000 2.110 287 E HA -0.233 4.122 4.350 0.007 0.000 0.193 287 E C 1.730 178.337 176.600 0.011 0.000 0.988 287 E CA 1.608 58.012 56.400 0.007 0.000 0.804 287 E CB -1.083 28.618 29.700 0.001 0.000 0.745 287 E HN 0.276 nan 8.360 nan 0.000 0.458 288 E N 0.002 120.209 120.200 0.012 0.000 2.204 288 E HA -0.118 4.236 4.350 0.007 0.000 0.195 288 E C 2.102 178.720 176.600 0.029 0.000 0.990 288 E CA 1.292 57.703 56.400 0.018 0.000 0.821 288 E CB 0.111 29.820 29.700 0.015 0.000 0.750 288 E HN 0.247 nan 8.360 nan 0.000 0.477 289 V N 0.697 120.627 119.914 0.027 0.000 2.446 289 V HA -0.155 3.970 4.120 0.007 0.000 0.244 289 V C 2.302 178.416 176.094 0.033 0.000 1.039 289 V CA 1.675 63.994 62.300 0.032 0.000 1.045 289 V CB -0.415 31.424 31.823 0.027 0.000 0.681 289 V HN 0.246 nan 8.190 nan 0.000 0.459 290 T N -0.284 114.286 114.554 0.027 0.000 2.746 290 T HA -0.224 4.130 4.350 0.007 0.000 0.267 290 T C 2.069 176.789 174.700 0.034 0.000 1.039 290 T CA 1.816 63.931 62.100 0.026 0.000 1.142 290 T CB -0.222 68.657 68.868 0.018 0.000 0.866 290 T HN 0.338 nan 8.240 nan 0.000 0.444 291 R N 0.324 120.846 120.500 0.036 0.000 2.082 291 R HA -0.146 4.198 4.340 0.007 0.000 0.234 291 R C 2.502 178.850 176.300 0.079 0.000 1.136 291 R CA 2.103 58.233 56.100 0.050 0.000 0.935 291 R CB -0.669 29.659 30.300 0.045 0.000 0.842 291 R HN 0.338 nan 8.270 nan 0.000 0.430 292 T N 0.467 115.068 114.554 0.078 0.000 2.652 292 T HA -0.134 4.221 4.350 0.007 0.000 0.267 292 T C 1.905 176.647 174.700 0.069 0.000 1.039 292 T CA 1.619 63.772 62.100 0.089 0.000 1.153 292 T CB -0.312 68.602 68.868 0.077 0.000 0.863 292 T HN 0.052 nan 8.240 nan 0.000 0.428 293 V N 2.560 122.505 119.914 0.052 0.000 2.295 293 V HA -0.189 3.936 4.120 0.007 0.000 0.246 293 V C 2.482 178.599 176.094 0.039 0.000 1.049 293 V CA 1.590 63.914 62.300 0.039 0.000 1.024 293 V CB -0.668 31.174 31.823 0.032 0.000 0.648 293 V HN 0.446 nan 8.190 nan 0.000 0.447 294 N N -0.155 118.574 118.700 0.048 0.000 2.166 294 N HA -0.145 4.599 4.740 0.007 0.000 0.186 294 N C 1.920 177.481 175.510 0.085 0.000 1.019 294 N CA 1.914 54.996 53.050 0.055 0.000 0.856 294 N CB -0.537 37.979 38.487 0.048 0.000 0.993 294 N HN 0.420 nan 8.380 nan 0.000 0.426 295 T N 0.727 115.351 114.554 0.117 0.000 2.857 295 T HA 0.039 4.394 4.350 0.007 0.000 0.266 295 T C 1.893 176.609 174.700 0.026 0.000 1.048 295 T CA 1.116 63.323 62.100 0.178 0.000 1.139 295 T CB -0.161 68.856 68.868 0.247 0.000 0.874 295 T HN 0.325 nan 8.240 nan 0.000 0.455 296 A N 0.732 123.546 122.820 -0.010 0.000 1.898 296 A HA -0.030 4.295 4.320 0.007 0.000 0.216 296 A C 2.505 180.039 177.584 -0.083 0.000 1.181 296 A CA 1.258 53.238 52.037 -0.094 0.000 0.620 296 A CB -0.896 18.074 19.000 -0.052 0.000 0.819 296 A HN 0.365 nan 8.150 nan 0.000 0.442 297 V N -0.138 119.764 119.914 -0.022 0.000 2.427 297 V HA -0.227 3.898 4.120 0.007 0.000 0.248 297 V C 3.039 179.130 176.094 -0.005 0.000 1.051 297 V CA 1.809 64.106 62.300 -0.004 0.000 1.048 297 V CB -1.196 30.637 31.823 0.016 0.000 0.666 297 V HN 0.615 nan 8.190 nan 0.000 0.456 298 A N -0.026 122.798 122.820 0.007 0.000 1.877 298 A HA -0.181 4.144 4.320 0.007 0.000 0.216 298 A C 2.211 179.751 177.584 -0.074 0.000 1.186 298 A CA 1.916 53.960 52.037 0.012 0.000 0.620 298 A CB -0.585 18.487 19.000 0.119 0.000 0.822 298 A HN 0.494 nan 8.150 nan 0.000 0.443 299 L N -0.724 120.401 121.223 -0.162 0.000 2.046 299 L HA -0.180 4.165 4.340 0.007 0.000 0.208 299 L C 2.817 179.580 176.870 -0.178 0.000 1.077 299 L CA 1.805 56.491 54.840 -0.257 0.000 0.747 299 L CB -0.941 40.820 42.059 -0.497 0.000 0.896 299 L HN 0.360 nan 8.230 nan 0.000 0.432 300 T N 0.190 114.677 114.554 -0.112 0.000 2.708 300 T HA -0.161 4.193 4.350 0.007 0.000 0.266 300 T C 1.958 176.737 174.700 0.131 0.000 1.037 300 T CA 1.239 63.347 62.100 0.014 0.000 1.146 300 T CB -0.270 68.639 68.868 0.069 0.000 0.865 300 T HN 0.192 nan 8.240 nan 0.000 0.435 301 L N 0.830 122.103 121.223 0.085 0.000 2.131 301 L HA -0.081 4.264 4.340 0.007 0.000 0.210 301 L C 2.842 179.728 176.870 0.027 0.000 1.092 301 L CA 0.917 55.819 54.840 0.105 0.000 0.759 301 L CB -0.507 41.578 42.059 0.044 0.000 0.903 301 L HN 0.280 nan 8.230 nan 0.000 0.435 302 S N -0.988 114.681 115.700 -0.051 0.000 2.383 302 S HA -0.183 4.291 4.470 0.007 0.000 0.227 302 S C 2.112 176.628 174.600 -0.141 0.000 1.026 302 S CA 1.149 59.283 58.200 -0.110 0.000 0.981 302 S CB -0.266 62.865 63.200 -0.115 0.000 0.818 302 S HN 0.520 nan 8.310 nan 0.000 0.472 303 C N 0.664 119.852 119.300 -0.187 0.000 2.419 303 C HA 0.078 4.543 4.460 0.007 0.000 0.283 303 C C 1.241 175.966 174.990 -0.442 0.000 1.373 303 C CA 0.364 59.160 59.018 -0.370 0.000 1.781 303 C CB -1.647 25.695 27.740 -0.664 0.000 1.886 303 C HN 0.631 nan 8.230 nan 0.000 0.520 304 F N -0.028 119.971 119.950 0.082 0.000 2.850 304 F HA 0.451 4.982 4.527 0.006 0.000 0.306 304 F C 1.444 177.155 175.800 -0.148 0.000 1.162 304 F CA 0.543 58.692 58.000 0.250 0.000 1.327 304 F CB -0.182 38.992 39.000 0.290 0.000 0.953 304 F HN 0.261 nan 8.300 nan 0.000 0.507 305 G N -0.620 107.681 108.800 -0.831 0.000 2.612 305 G HA2 -0.238 3.726 3.960 0.007 0.000 0.200 305 G HA3 -0.238 3.726 3.960 0.007 0.000 0.200 305 G C 0.444 174.987 174.900 -0.594 0.000 1.053 305 G CA -0.351 44.051 45.100 -1.163 0.000 0.707 305 G HN 0.139 nan 8.290 nan 0.000 0.497 306 T N 3.412 117.788 114.554 -0.296 0.000 2.778 306 T HA 0.386 4.740 4.350 0.007 0.000 0.282 306 T C 0.259 174.869 174.700 -0.150 0.000 0.983 306 T CA 0.839 62.841 62.100 -0.163 0.000 1.193 306 T CB 0.586 69.407 68.868 -0.078 0.000 0.938 306 T HN 0.419 nan 8.240 nan 0.000 0.523 307 K N 2.712 123.048 120.400 -0.107 0.000 2.164 307 K HA 0.354 4.679 4.320 0.007 0.000 0.258 307 K C 1.173 177.762 176.600 -0.017 0.000 0.951 307 K CA -0.921 55.332 56.287 -0.057 0.000 0.844 307 K CB 1.590 34.069 32.500 -0.035 0.000 1.099 307 K HN 0.397 nan 8.250 nan 0.000 0.435 308 R N 1.249 121.753 120.500 0.007 0.000 2.189 308 R HA -0.136 4.209 4.340 0.007 0.000 0.218 308 R C 1.520 177.836 176.300 0.027 0.000 1.074 308 R CA 1.381 57.497 56.100 0.028 0.000 0.991 308 R CB 0.117 30.447 30.300 0.050 0.000 0.883 308 R HN 0.702 nan 8.270 nan 0.000 0.457 309 E N -0.210 120.004 120.200 0.024 0.000 2.427 309 E HA 0.062 4.416 4.350 0.007 0.000 0.196 309 E C 0.578 177.187 176.600 0.015 0.000 1.028 309 E CA 0.502 56.916 56.400 0.023 0.000 0.864 309 E CB 0.271 29.988 29.700 0.029 0.000 0.813 309 E HN 0.199 nan 8.360 nan 0.000 0.514 310 G N 0.097 108.901 108.800 0.008 0.000 2.497 310 G HA2 -0.078 3.886 3.960 0.007 0.000 0.686 310 G HA3 -0.078 3.886 3.960 0.007 0.000 0.686 310 G C -1.600 173.300 174.900 0.001 0.000 1.288 310 G CA -0.463 44.639 45.100 0.004 0.000 0.899 310 G HN 0.152 nan 8.290 nan 0.000 0.608 311 N N 0.353 119.054 118.700 0.001 0.000 2.331 311 N HA 0.592 5.336 4.740 0.007 0.000 0.280 311 N C -1.172 174.352 175.510 0.023 0.000 1.155 311 N CA -0.539 52.500 53.050 -0.019 0.000 0.822 311 N CB 2.095 40.547 38.487 -0.057 0.000 1.619 311 N HN 0.981 nan 8.380 nan 0.000 0.476 312 H N -1.059 117.965 119.070 -0.077 0.000 2.974 312 H HA 0.375 4.937 4.556 0.009 0.000 0.366 312 H C -1.155 174.188 175.328 0.024 0.000 1.155 312 H CA -0.623 55.368 56.048 -0.094 0.000 1.186 312 H CB 1.825 31.384 29.762 -0.339 0.000 1.799 312 H HN 0.264 nan 8.280 nan 0.000 0.541 313 K N 3.146 123.660 120.400 0.189 0.000 2.350 313 K HA 0.212 4.537 4.320 0.007 0.000 0.279 313 K C -2.352 174.331 176.600 0.139 0.000 1.027 313 K CA -1.311 55.039 56.287 0.105 0.000 0.969 313 K CB 0.482 33.070 32.500 0.147 0.000 0.954 313 K HN 0.404 nan 8.250 nan 0.000 0.474 314 P HA -0.014 nan 4.420 nan 0.000 0.269 314 P C -0.759 176.597 177.300 0.094 0.000 1.215 314 P CA 0.210 63.335 63.100 0.041 0.000 0.780 314 P CB 0.512 32.203 31.700 -0.016 0.000 0.898 315 E N -2.348 117.914 120.200 0.103 0.000 3.680 315 E HA -0.188 4.167 4.350 0.007 0.000 0.309 315 E C -0.561 176.095 176.600 0.093 0.000 0.793 315 E CA 1.098 57.547 56.400 0.081 0.000 1.083 315 E CB -1.783 27.944 29.700 0.045 0.000 1.548 315 E HN 0.463 nan 8.360 nan 0.000 0.456 316 T N 0.915 115.566 114.554 0.162 0.000 2.756 316 T HA 0.279 4.634 4.350 0.007 0.000 0.290 316 T C -0.550 174.289 174.700 0.233 0.000 0.985 316 T CA -0.592 61.586 62.100 0.130 0.000 0.955 316 T CB 1.234 70.149 68.868 0.077 0.000 0.930 316 T HN 0.056 nan 8.240 nan 0.000 0.451 317 D N 1.997 122.464 120.400 0.111 0.000 2.441 317 D HA 0.190 4.835 4.640 0.007 0.000 0.221 317 D C 0.162 176.540 176.300 0.130 0.000 1.156 317 D CA -0.455 53.628 54.000 0.138 0.000 0.896 317 D CB 0.252 41.090 40.800 0.063 0.000 1.028 317 D HN 0.448 nan 8.370 nan 0.000 0.509 318 Y N 2.318 122.608 120.300 -0.015 0.000 2.680 318 Y HA 0.116 4.665 4.550 -0.000 0.000 0.303 318 Y C 0.638 176.526 175.900 -0.019 0.000 1.166 318 Y CA 0.298 58.388 58.100 -0.016 0.000 1.344 318 Y CB -0.283 38.161 38.460 -0.027 0.000 1.002 318 Y HN 0.344 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.294 121.223 0.118 0.000 2.949 319 L HA 0.000 4.344 4.340 0.007 0.000 0.249 319 L CA 0.000 54.876 54.840 0.059 0.000 0.813 319 L CB 0.000 42.083 42.059 0.040 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502