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 3kv2_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.352 176.300 0.087 0.000 0.893 6 R CA 0.000 56.203 56.100 0.172 0.000 0.921 6 R CB 0.000 30.415 30.300 0.192 0.000 0.687 7 T N 1.992 116.587 114.554 0.068 0.000 2.779 7 T HA 0.556 4.908 4.350 0.003 0.000 0.296 7 T C -0.022 174.686 174.700 0.014 0.000 0.938 7 T CA 0.098 62.216 62.100 0.030 0.000 1.119 7 T CB -0.329 68.565 68.868 0.042 0.000 0.891 7 T HN 0.263 nan 8.240 nan 0.000 0.526 8 I N 1.855 122.391 120.570 -0.056 0.000 2.509 8 I HA 0.590 4.762 4.170 0.003 0.000 0.293 8 I C 0.614 176.718 176.117 -0.022 0.000 1.020 8 I CA -1.047 60.186 61.300 -0.110 0.000 1.088 8 I CB 2.140 39.900 38.000 -0.400 0.000 1.267 8 I HN 0.696 nan 8.210 nan 0.000 0.430 9 G N 6.461 115.264 108.800 0.004 0.000 2.744 9 G HA2 0.628 4.590 3.960 0.003 0.000 0.309 9 G HA3 0.628 4.590 3.960 0.003 0.000 0.309 9 G C -0.705 174.198 174.900 0.006 0.000 1.328 9 G CA -0.326 44.824 45.100 0.083 0.000 1.034 9 G HN 0.298 nan 8.290 nan 0.000 0.518 10 I N 2.168 122.791 120.570 0.088 0.000 2.529 10 I HA 0.317 4.489 4.170 0.003 0.000 0.284 10 I C 0.368 176.529 176.117 0.073 0.000 1.082 10 I CA -0.355 60.973 61.300 0.047 0.000 1.406 10 I CB 1.124 39.140 38.000 0.027 0.000 1.405 10 I HN 0.297 nan 8.210 nan 0.000 0.548 11 I N 4.824 125.412 120.570 0.030 0.000 2.499 11 I HA 0.449 4.621 4.170 0.003 0.000 0.288 11 I C 0.274 176.420 176.117 0.047 0.000 1.048 11 I CA -0.602 60.716 61.300 0.030 0.000 1.062 11 I CB 1.942 39.935 38.000 -0.012 0.000 1.238 11 I HN 0.652 nan 8.210 nan 0.000 0.426 12 G N 4.218 113.043 108.800 0.042 0.000 2.322 12 G HA2 0.630 4.592 3.960 0.003 0.000 0.309 12 G HA3 0.630 4.592 3.960 0.003 0.000 0.309 12 G C -0.392 174.552 174.900 0.073 0.000 1.121 12 G CA -0.369 44.762 45.100 0.052 0.000 0.886 12 G HN 0.743 nan 8.290 nan 0.000 0.447 13 A N 4.803 127.723 122.820 0.167 0.000 2.978 13 A HA 0.627 4.949 4.320 0.003 0.000 0.341 13 A C -2.313 175.534 177.584 0.439 0.000 1.105 13 A CA -1.319 50.937 52.037 0.365 0.000 0.819 13 A CB 1.119 20.348 19.000 0.381 0.000 1.080 13 A HN 0.466 nan 8.150 nan 0.000 0.476 14 P HA 0.209 nan 4.420 nan 0.000 0.256 14 P C -1.023 176.563 177.300 0.478 0.000 1.688 14 P CA 0.395 63.683 63.100 0.314 0.000 1.162 14 P CB -0.454 31.356 31.700 0.184 0.000 1.870 15 F N 2.544 122.619 119.950 0.208 0.000 2.556 15 F HA 0.399 4.927 4.527 0.003 0.000 0.314 15 F C 0.814 176.628 175.800 0.024 0.000 1.106 15 F CA -0.444 57.594 58.000 0.065 0.000 0.911 15 F CB 2.310 41.197 39.000 -0.189 0.000 1.190 15 F HN 0.105 nan 8.300 nan 0.000 0.448 16 S N 2.471 117.696 115.700 -0.792 0.000 2.679 16 S HA 0.129 4.601 4.470 0.003 0.000 0.258 16 S C 1.027 175.232 174.600 -0.659 0.000 1.068 16 S CA -0.373 57.511 58.200 -0.526 0.000 1.115 16 S CB -0.006 63.031 63.200 -0.272 0.000 1.078 16 S HN 0.548 nan 8.310 nan 0.000 0.603 17 K N 1.988 121.697 120.400 -1.151 0.000 2.442 17 K HA 0.038 4.360 4.320 0.003 0.000 0.200 17 K C 1.722 178.194 176.600 -0.213 0.000 1.045 17 K CA 1.106 57.044 56.287 -0.581 0.000 0.937 17 K CB -1.064 31.181 32.500 -0.425 0.000 0.757 17 K HN 0.584 nan 8.250 nan 0.000 0.474 18 G N 1.139 109.862 108.800 -0.130 0.000 2.744 18 G HA2 -0.102 3.860 3.960 0.003 0.000 0.211 18 G HA3 -0.102 3.860 3.960 0.003 0.000 0.211 18 G C 0.374 175.170 174.900 -0.174 0.000 1.143 18 G CA 0.252 45.385 45.100 0.055 0.000 0.788 18 G HN 0.447 nan 8.290 nan 0.000 0.534 19 Q N -2.472 117.144 119.800 -0.308 0.000 2.630 19 Q HA 0.490 4.832 4.340 0.003 0.000 0.295 19 Q C -2.686 173.168 176.000 -0.244 0.000 0.944 19 Q CA -1.500 54.033 55.803 -0.450 0.000 0.766 19 Q CB 1.029 29.186 28.738 -0.968 0.000 1.471 19 Q HN -0.118 nan 8.270 nan 0.000 0.416 20 P HA -0.087 nan 4.420 nan 0.000 0.215 20 P C -0.788 176.463 177.300 -0.083 0.000 1.157 20 P CA 1.208 64.249 63.100 -0.099 0.000 0.863 20 P CB 0.167 31.832 31.700 -0.058 0.000 0.787 21 R N -0.128 120.328 120.500 -0.074 0.000 2.267 21 R HA 0.431 4.773 4.340 0.003 0.000 0.319 21 R C 1.618 177.881 176.300 -0.061 0.000 1.067 21 R CA 0.299 56.371 56.100 -0.048 0.000 0.936 21 R CB -0.570 29.719 30.300 -0.020 0.000 1.006 21 R HN 0.025 nan 8.270 nan 0.000 0.452 22 G N 1.993 110.762 108.800 -0.052 0.000 2.448 22 G HA2 -0.167 3.795 3.960 0.003 0.000 0.218 22 G HA3 -0.167 3.795 3.960 0.003 0.000 0.218 22 G C 1.375 176.255 174.900 -0.033 0.000 1.135 22 G CA 0.389 45.454 45.100 -0.057 0.000 0.784 22 G HN 0.717 nan 8.290 nan 0.000 0.543 23 G N 0.500 109.292 108.800 -0.013 0.000 2.499 23 G HA2 -0.211 3.751 3.960 0.003 0.000 0.221 23 G HA3 -0.211 3.751 3.960 0.003 0.000 0.221 23 G C 1.681 176.589 174.900 0.013 0.000 1.109 23 G CA 0.954 46.056 45.100 0.004 0.000 0.749 23 G HN 0.369 nan 8.290 nan 0.000 0.568 24 V N 1.259 121.178 119.914 0.008 0.000 2.688 24 V HA -0.142 3.980 4.120 0.003 0.000 0.256 24 V C 2.533 178.653 176.094 0.044 0.000 1.084 24 V CA 2.514 64.832 62.300 0.028 0.000 1.103 24 V CB -0.274 31.564 31.823 0.026 0.000 0.688 24 V HN 0.682 nan 8.190 nan 0.000 0.480 25 E N -0.386 119.832 120.200 0.031 0.000 2.516 25 E HA -0.088 4.264 4.350 0.003 0.000 0.199 25 E C 1.583 178.226 176.600 0.072 0.000 1.069 25 E CA 0.566 57.008 56.400 0.071 0.000 0.876 25 E CB -0.248 29.489 29.700 0.060 0.000 0.843 25 E HN 0.523 nan 8.360 nan 0.000 0.530 26 E N 0.526 120.757 120.200 0.051 0.000 2.465 26 E HA 0.110 4.462 4.350 0.003 0.000 0.191 26 E C 1.735 178.363 176.600 0.048 0.000 1.053 26 E CA 0.501 56.928 56.400 0.045 0.000 0.869 26 E CB 0.213 29.933 29.700 0.032 0.000 0.977 26 E HN 0.429 nan 8.360 nan 0.000 0.483 27 G N 2.643 111.478 108.800 0.058 0.000 2.459 27 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 27 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 27 G C -0.780 174.151 174.900 0.052 0.000 1.183 27 G CA 0.410 45.544 45.100 0.057 0.000 0.776 27 G HN 0.281 nan 8.290 nan 0.000 0.552 28 P HA -0.042 nan 4.420 nan 0.000 0.216 28 P C 2.011 179.332 177.300 0.035 0.000 1.150 28 P CA 1.643 64.773 63.100 0.050 0.000 0.837 28 P CB -0.144 31.592 31.700 0.061 0.000 0.786 29 T N -0.358 114.216 114.554 0.034 0.000 2.701 29 T HA -0.121 4.231 4.350 0.003 0.000 0.263 29 T C 1.794 176.506 174.700 0.021 0.000 1.040 29 T CA 1.949 64.063 62.100 0.025 0.000 1.147 29 T CB -1.094 67.789 68.868 0.025 0.000 0.865 29 T HN 0.016 nan 8.240 nan 0.000 0.426 30 V N 0.324 120.253 119.914 0.025 0.000 2.515 30 V HA 0.017 4.139 4.120 0.003 0.000 0.250 30 V C 2.278 178.385 176.094 0.021 0.000 1.058 30 V CA 1.325 63.638 62.300 0.023 0.000 1.064 30 V CB -1.150 30.689 31.823 0.027 0.000 0.675 30 V HN 0.412 nan 8.190 nan 0.000 0.461 31 L N -0.393 120.843 121.223 0.023 0.000 2.056 31 L HA -0.057 4.285 4.340 0.003 0.000 0.207 31 L C 3.145 180.021 176.870 0.011 0.000 1.078 31 L CA 1.846 56.697 54.840 0.018 0.000 0.749 31 L CB -0.513 41.558 42.059 0.020 0.000 0.901 31 L HN 0.236 nan 8.230 nan 0.000 0.433 32 R N 0.205 120.711 120.500 0.010 0.000 2.073 32 R HA -0.109 4.233 4.340 0.003 0.000 0.229 32 R C 2.177 178.479 176.300 0.002 0.000 1.120 32 R CA 0.972 57.074 56.100 0.004 0.000 0.967 32 R CB -0.140 30.162 30.300 0.004 0.000 0.862 32 R HN 0.333 nan 8.270 nan 0.000 0.436 33 K N 0.365 120.768 120.400 0.006 0.000 2.360 33 K HA -0.039 4.283 4.320 0.003 0.000 0.201 33 K C 1.755 178.358 176.600 0.006 0.000 1.046 33 K CA 0.998 57.288 56.287 0.006 0.000 0.945 33 K CB 0.045 32.550 32.500 0.008 0.000 0.750 33 K HN 0.131 nan 8.250 nan 0.000 0.464 34 A N 0.685 123.510 122.820 0.008 0.000 2.206 34 A HA 0.127 4.449 4.320 0.003 0.000 0.211 34 A C 1.472 179.058 177.584 0.004 0.000 1.158 34 A CA 0.944 52.986 52.037 0.009 0.000 0.761 34 A CB -0.289 18.719 19.000 0.013 0.000 0.801 34 A HN 0.408 nan 8.150 nan 0.000 0.473 35 G N -1.451 107.349 108.800 -0.001 0.000 2.131 35 G HA2 -0.233 3.729 3.960 0.003 0.000 0.223 35 G HA3 -0.233 3.729 3.960 0.003 0.000 0.223 35 G C 0.739 175.632 174.900 -0.012 0.000 0.990 35 G CA 0.554 45.650 45.100 -0.006 0.000 0.671 35 G HN 0.913 nan 8.290 nan 0.000 0.521 36 L N 0.292 121.508 121.223 -0.012 0.000 2.051 36 L HA -0.010 4.332 4.340 0.003 0.000 0.214 36 L C 2.711 179.559 176.870 -0.037 0.000 1.076 36 L CA 2.875 57.703 54.840 -0.020 0.000 0.758 36 L CB -0.465 41.585 42.059 -0.015 0.000 0.890 36 L HN 0.452 nan 8.230 nan 0.000 0.433 37 L N -0.931 120.270 121.223 -0.037 0.000 1.994 37 L HA -0.232 4.110 4.340 0.003 0.000 0.208 37 L C 2.580 179.421 176.870 -0.049 0.000 1.071 37 L CA 1.535 56.345 54.840 -0.049 0.000 0.745 37 L CB -0.634 41.402 42.059 -0.039 0.000 0.892 37 L HN 0.250 nan 8.230 nan 0.000 0.431 38 E N 0.097 120.277 120.200 -0.034 0.000 2.058 38 E HA -0.203 4.149 4.350 0.003 0.000 0.194 38 E C 2.114 178.696 176.600 -0.030 0.000 0.997 38 E CA 1.018 57.401 56.400 -0.029 0.000 0.801 38 E CB -0.186 29.503 29.700 -0.019 0.000 0.746 38 E HN 0.210 nan 8.360 nan 0.000 0.450 39 K N 0.388 120.771 120.400 -0.028 0.000 2.074 39 K HA -0.138 4.184 4.320 0.003 0.000 0.209 39 K C 2.239 178.816 176.600 -0.037 0.000 1.048 39 K CA 1.069 57.341 56.287 -0.025 0.000 0.926 39 K CB -0.571 31.917 32.500 -0.019 0.000 0.713 39 K HN 0.239 nan 8.250 nan 0.000 0.444 40 L N 0.840 122.027 121.223 -0.060 0.000 2.072 40 L HA -0.123 4.219 4.340 0.003 0.000 0.205 40 L C 2.403 179.225 176.870 -0.080 0.000 1.079 40 L CA 1.176 55.959 54.840 -0.095 0.000 0.752 40 L CB -0.321 41.629 42.059 -0.181 0.000 0.906 40 L HN 0.146 nan 8.230 nan 0.000 0.436 41 K N 0.143 120.502 120.400 -0.067 0.000 2.147 41 K HA -0.182 4.140 4.320 0.003 0.000 0.205 41 K C 1.912 178.493 176.600 -0.031 0.000 1.049 41 K CA 1.281 57.538 56.287 -0.050 0.000 0.936 41 K CB -0.083 32.391 32.500 -0.043 0.000 0.722 41 K HN 0.407 nan 8.250 nan 0.000 0.446 42 E N 0.899 121.083 120.200 -0.026 0.000 2.106 42 E HA -0.137 4.215 4.350 0.003 0.000 0.192 42 E C 0.788 177.382 176.600 -0.010 0.000 0.984 42 E CA 0.827 57.219 56.400 -0.013 0.000 0.806 42 E CB 0.095 29.789 29.700 -0.010 0.000 0.750 42 E HN 0.369 nan 8.360 nan 0.000 0.458 43 Q N 0.799 120.588 119.800 -0.019 0.000 2.370 43 Q HA 0.034 4.375 4.340 0.003 0.000 0.186 43 Q C -0.091 175.905 176.000 -0.007 0.000 1.093 43 Q CA -0.173 55.620 55.803 -0.017 0.000 1.142 43 Q CB 0.252 28.974 28.738 -0.027 0.000 1.175 43 Q HN 0.101 nan 8.270 nan 0.000 0.625 44 E N -0.339 119.864 120.200 0.005 0.000 1.842 44 E HA 0.222 4.574 4.350 0.003 0.000 0.278 44 E C -1.259 175.357 176.600 0.026 0.000 1.171 44 E CA -0.165 56.249 56.400 0.024 0.000 1.127 44 E CB -0.317 29.411 29.700 0.047 0.000 1.100 44 E HN 0.269 nan 8.360 nan 0.000 0.456 45 C N 2.152 121.447 119.300 -0.008 0.000 2.701 45 C HA 0.377 4.839 4.460 0.003 0.000 0.336 45 C C -0.998 173.961 174.990 -0.052 0.000 1.123 45 C CA -1.162 57.833 59.018 -0.039 0.000 1.326 45 C CB 1.243 28.920 27.740 -0.106 0.000 1.833 45 C HN 0.733 nan 8.230 nan 0.000 0.473 46 D N 2.086 122.459 120.400 -0.046 0.000 2.412 46 D HA 0.551 5.193 4.640 0.003 0.000 0.224 46 D C -0.667 175.596 176.300 -0.061 0.000 1.093 46 D CA 0.017 53.993 54.000 -0.040 0.000 0.850 46 D CB 0.969 41.759 40.800 -0.016 0.000 1.046 46 D HN 0.310 nan 8.370 nan 0.000 0.507 47 V N 4.890 124.762 119.914 -0.070 0.000 2.459 47 V HA 0.481 4.603 4.120 0.003 0.000 0.295 47 V C -0.097 175.966 176.094 -0.051 0.000 1.029 47 V CA -0.796 61.458 62.300 -0.077 0.000 0.874 47 V CB 1.780 33.538 31.823 -0.108 0.000 0.985 47 V HN 0.390 nan 8.190 nan 0.000 0.438 48 K N 2.668 123.056 120.400 -0.021 0.000 2.502 48 K HA 0.371 4.692 4.320 0.003 0.000 0.254 48 K C -0.969 175.629 176.600 -0.003 0.000 0.947 48 K CA -0.568 55.684 56.287 -0.058 0.000 0.834 48 K CB 1.963 34.394 32.500 -0.115 0.000 1.112 48 K HN 0.662 nan 8.250 nan 0.000 0.427 49 D N 2.515 122.889 120.400 -0.042 0.000 2.336 49 D HA 0.051 4.693 4.640 0.003 0.000 0.249 49 D C 0.022 176.321 176.300 -0.002 0.000 1.213 49 D CA -0.173 53.839 54.000 0.021 0.000 0.870 49 D CB 0.494 41.288 40.800 -0.011 0.000 1.076 49 D HN 0.361 nan 8.370 nan 0.000 0.483 50 Y N 2.499 122.776 120.300 -0.038 0.000 2.519 50 Y HA 0.186 4.738 4.550 0.003 0.000 0.311 50 Y C 1.770 177.644 175.900 -0.044 0.000 1.207 50 Y CA 0.580 58.658 58.100 -0.037 0.000 1.289 50 Y CB -0.280 38.161 38.460 -0.032 0.000 1.059 50 Y HN 0.652 nan 8.280 nan 0.000 0.507 51 G N 0.194 109.036 108.800 0.071 0.000 2.796 51 G HA2 -0.226 3.736 3.960 0.003 0.000 0.226 51 G HA3 -0.226 3.736 3.960 0.003 0.000 0.226 51 G C -1.098 173.806 174.900 0.006 0.000 1.381 51 G CA -0.643 44.468 45.100 0.018 0.000 0.867 51 G HN 0.155 nan 8.290 nan 0.000 0.552 52 D N 0.290 120.671 120.400 -0.032 0.000 2.198 52 D HA 0.463 5.105 4.640 0.003 0.000 0.245 52 D C 0.920 177.118 176.300 -0.170 0.000 1.079 52 D CA -0.318 53.640 54.000 -0.069 0.000 0.854 52 D CB 1.409 42.180 40.800 -0.049 0.000 1.148 52 D HN 0.468 nan 8.370 nan 0.000 0.456 53 L N 3.912 124.954 121.223 -0.302 0.000 2.455 53 L HA 0.133 4.475 4.340 0.003 0.000 0.272 53 L C -1.773 174.641 176.870 -0.761 0.000 1.174 53 L CA -1.129 53.372 54.840 -0.566 0.000 0.869 53 L CB 0.213 41.769 42.059 -0.837 0.000 1.130 53 L HN 0.114 nan 8.230 nan 0.000 0.474 54 P HA 0.184 nan 4.420 nan 0.000 0.284 54 P C -1.034 176.097 177.300 -0.283 0.000 1.432 54 P CA -0.385 62.525 63.100 -0.316 0.000 0.929 54 P CB 0.247 31.853 31.700 -0.157 0.000 1.158 55 F N 2.483 122.450 119.950 0.028 0.000 2.404 55 F HA 0.405 4.934 4.527 0.003 0.000 0.359 55 F C 1.317 177.143 175.800 0.045 0.000 1.134 55 F CA -0.982 57.036 58.000 0.030 0.000 1.160 55 F CB 0.329 39.389 39.000 0.100 0.000 1.186 55 F HN 0.311 nan 8.300 nan 0.000 0.526 56 A N 3.034 125.961 122.820 0.179 0.000 2.488 56 A HA 0.096 4.418 4.320 0.003 0.000 0.249 56 A C 0.401 178.057 177.584 0.120 0.000 1.083 56 A CA -0.502 51.601 52.037 0.110 0.000 0.768 56 A CB -0.024 19.012 19.000 0.060 0.000 1.017 56 A HN 0.656 nan 8.150 nan 0.000 0.496 57 D N 1.326 121.785 120.400 0.098 0.000 2.455 57 D HA 0.144 4.786 4.640 0.003 0.000 0.241 57 D C -0.405 175.936 176.300 0.068 0.000 1.138 57 D CA 0.608 54.661 54.000 0.088 0.000 0.877 57 D CB 0.389 41.227 40.800 0.064 0.000 1.187 57 D HN 0.398 nan 8.370 nan 0.000 0.451 58 I N 5.759 126.370 120.570 0.068 0.000 2.460 58 I HA 0.118 4.290 4.170 0.003 0.000 0.277 58 I C -1.519 174.627 176.117 0.049 0.000 1.057 58 I CA -1.804 59.528 61.300 0.054 0.000 1.179 58 I CB 1.641 39.673 38.000 0.055 0.000 1.329 58 I HN 0.218 nan 8.210 nan 0.000 0.478 59 P HA -0.147 nan 4.420 nan 0.000 0.216 59 P C 0.231 177.553 177.300 0.037 0.000 1.157 59 P CA 1.371 64.492 63.100 0.035 0.000 0.880 59 P CB 0.120 31.838 31.700 0.029 0.000 0.791 60 N N 0.959 119.682 118.700 0.038 0.000 2.918 60 N HA 0.039 4.781 4.740 0.003 0.000 0.247 60 N C -0.568 174.973 175.510 0.052 0.000 1.117 60 N CA 0.181 53.256 53.050 0.042 0.000 1.005 60 N CB -0.000 38.510 38.487 0.038 0.000 1.297 60 N HN 0.032 nan 8.380 nan 0.000 0.513 61 D N 0.789 121.224 120.400 0.058 0.000 2.607 61 D HA 0.130 4.771 4.640 0.003 0.000 0.318 61 D C -0.452 175.898 176.300 0.082 0.000 1.212 61 D CA -0.274 53.770 54.000 0.074 0.000 0.861 61 D CB 0.339 41.185 40.800 0.077 0.000 1.064 61 D HN 0.041 nan 8.370 nan 0.000 0.500 62 S N 1.813 117.562 115.700 0.083 0.000 2.568 62 S HA 0.249 4.721 4.470 0.003 0.000 0.282 62 S C -2.176 172.493 174.600 0.114 0.000 1.338 62 S CA -0.699 57.550 58.200 0.082 0.000 1.045 62 S CB 0.802 64.046 63.200 0.072 0.000 0.873 62 S HN 0.350 nan 8.310 nan 0.000 0.516 63 P HA 0.152 nan 4.420 nan 0.000 0.269 63 P C -0.822 176.577 177.300 0.165 0.000 1.215 63 P CA -0.252 62.925 63.100 0.129 0.000 0.780 63 P CB 0.292 32.039 31.700 0.077 0.000 0.898 64 F N 3.427 123.424 119.950 0.080 0.000 2.334 64 F HA 0.245 4.774 4.527 0.003 0.000 0.367 64 F C 1.031 176.865 175.800 0.056 0.000 1.115 64 F CA 0.101 58.146 58.000 0.076 0.000 1.116 64 F CB 0.054 39.117 39.000 0.105 0.000 1.230 64 F HN 0.516 nan 8.300 nan 0.000 0.484 65 Q N 2.549 122.070 119.800 -0.464 0.000 1.786 65 Q HA -0.351 3.991 4.340 0.003 0.000 0.369 65 Q C 0.560 176.498 176.000 -0.103 0.000 0.796 65 Q CA 1.928 57.526 55.803 -0.341 0.000 0.877 65 Q CB -1.165 27.308 28.738 -0.441 0.000 3.276 65 Q HN 0.728 nan 8.270 nan 0.000 0.718 66 I N 0.812 121.360 120.570 -0.037 0.000 3.860 66 I HA 0.071 4.243 4.170 0.003 0.000 0.319 66 I C -0.060 176.099 176.117 0.071 0.000 1.279 66 I CA 0.457 61.766 61.300 0.016 0.000 1.220 66 I CB 1.009 39.017 38.000 0.013 0.000 1.027 66 I HN 0.186 nan 8.210 nan 0.000 0.428 67 V N 2.012 122.005 119.914 0.132 0.000 2.470 67 V HA 0.114 4.236 4.120 0.003 0.000 0.276 67 V C 0.466 176.664 176.094 0.173 0.000 1.040 67 V CA -0.496 61.915 62.300 0.185 0.000 1.008 67 V CB 0.209 32.208 31.823 0.294 0.000 0.990 67 V HN 0.136 nan 8.190 nan 0.000 0.477 68 K N 3.710 124.190 120.400 0.133 0.000 2.098 68 K HA 0.376 4.698 4.320 0.003 0.000 0.261 68 K C 0.564 177.243 176.600 0.132 0.000 0.987 68 K CA -0.616 55.738 56.287 0.111 0.000 0.916 68 K CB 0.418 32.956 32.500 0.064 0.000 1.039 68 K HN 0.691 nan 8.250 nan 0.000 0.455 69 N N 1.184 119.956 118.700 0.120 0.000 2.714 69 N HA -0.146 4.596 4.740 0.003 0.000 0.252 69 N C -1.989 173.635 175.510 0.191 0.000 1.014 69 N CA 0.479 53.608 53.050 0.132 0.000 0.735 69 N CB -0.952 37.595 38.487 0.101 0.000 0.924 69 N HN 0.547 nan 8.380 nan 0.000 0.540 70 P HA -0.170 nan 4.420 nan 0.000 0.217 70 P C 1.295 178.715 177.300 0.200 0.000 1.150 70 P CA 1.281 64.582 63.100 0.336 0.000 0.832 70 P CB 0.153 32.070 31.700 0.362 0.000 0.787 71 R N 0.544 121.112 120.500 0.113 0.000 2.092 71 R HA -0.047 4.295 4.340 0.003 0.000 0.231 71 R C 2.771 179.050 176.300 -0.035 0.000 1.119 71 R CA 1.954 58.061 56.100 0.012 0.000 0.970 71 R CB -0.853 29.473 30.300 0.045 0.000 0.864 71 R HN 0.342 nan 8.270 nan 0.000 0.440 72 S N 0.231 115.961 115.700 0.050 0.000 2.414 72 S HA -0.032 4.440 4.470 0.003 0.000 0.227 72 S C 2.136 176.735 174.600 -0.001 0.000 1.022 72 S CA 0.725 58.971 58.200 0.077 0.000 0.958 72 S CB -0.304 63.025 63.200 0.214 0.000 0.797 72 S HN 0.023 nan 8.310 nan 0.000 0.493 73 V N 2.411 122.391 119.914 0.110 0.000 2.307 73 V HA -0.002 4.120 4.120 0.003 0.000 0.245 73 V C 2.888 178.813 176.094 -0.282 0.000 1.045 73 V CA 1.885 64.202 62.300 0.027 0.000 1.024 73 V CB -1.559 30.450 31.823 0.310 0.000 0.651 73 V HN 0.634 nan 8.190 nan 0.000 0.449 74 G N -0.268 108.206 108.800 -0.544 0.000 2.422 74 G HA2 -0.285 3.676 3.960 0.003 0.000 0.218 74 G HA3 -0.285 3.676 3.960 0.003 0.000 0.218 74 G C 1.598 176.255 174.900 -0.405 0.000 1.140 74 G CA 1.094 45.599 45.100 -0.992 0.000 0.775 74 G HN 0.458 nan 8.290 nan 0.000 0.545 75 K N 1.180 121.353 120.400 -0.379 0.000 2.076 75 K HA 0.268 4.590 4.320 0.003 0.000 0.204 75 K C 2.614 178.973 176.600 -0.401 0.000 1.051 75 K CA 1.338 57.422 56.287 -0.338 0.000 0.949 75 K CB -0.623 31.757 32.500 -0.200 0.000 0.726 75 K HN 0.119 nan 8.250 nan 0.000 0.443 76 A N -0.220 122.238 122.820 -0.604 0.000 1.933 76 A HA -0.084 4.238 4.320 0.003 0.000 0.218 76 A C 2.261 179.466 177.584 -0.631 0.000 1.175 76 A CA 2.024 53.463 52.037 -0.997 0.000 0.628 76 A CB -0.705 16.944 19.000 -2.252 0.000 0.814 76 A HN 0.337 nan 8.150 nan 0.000 0.444 77 S N -1.165 114.258 115.700 -0.462 0.000 2.436 77 S HA -0.081 4.390 4.470 0.003 0.000 0.228 77 S C 1.908 176.288 174.600 -0.367 0.000 1.014 77 S CA 1.062 59.157 58.200 -0.174 0.000 0.950 77 S CB -0.103 63.194 63.200 0.163 0.000 0.784 77 S HN 0.752 nan 8.310 nan 0.000 0.504 78 E N 1.066 120.780 120.200 -0.809 0.000 2.072 78 E HA -0.161 4.191 4.350 0.003 0.000 0.190 78 E C 2.034 178.242 176.600 -0.654 0.000 0.982 78 E CA 0.878 56.413 56.400 -1.441 0.000 0.803 78 E CB -0.025 28.709 29.700 -1.610 0.000 0.755 78 E HN 0.515 nan 8.360 nan 0.000 0.453 79 Q N 0.175 119.759 119.800 -0.360 0.000 2.020 79 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 79 Q C 2.365 178.319 176.000 -0.077 0.000 0.982 79 Q CA 1.444 57.163 55.803 -0.140 0.000 0.838 79 Q CB -0.202 28.572 28.738 0.060 0.000 0.899 79 Q HN 0.265 nan 8.270 nan 0.000 0.423 80 L N 0.752 121.973 121.223 -0.003 0.000 2.081 80 L HA -0.189 4.153 4.340 0.003 0.000 0.212 80 L C 2.106 178.976 176.870 -0.001 0.000 1.080 80 L CA 2.152 57.017 54.840 0.042 0.000 0.754 80 L CB -0.802 41.310 42.059 0.088 0.000 0.893 80 L HN 0.170 nan 8.230 nan 0.000 0.433 81 A N -0.715 122.075 122.820 -0.051 0.000 1.933 81 A HA -0.064 4.258 4.320 0.003 0.000 0.218 81 A C 2.340 179.916 177.584 -0.014 0.000 1.175 81 A CA 1.530 53.571 52.037 0.007 0.000 0.628 81 A CB -1.485 17.529 19.000 0.024 0.000 0.814 81 A HN 0.530 nan 8.150 nan 0.000 0.444 82 G N -0.231 108.525 108.800 -0.074 0.000 2.408 82 G HA2 -0.151 3.811 3.960 0.003 0.000 0.217 82 G HA3 -0.151 3.811 3.960 0.003 0.000 0.217 82 G C 1.529 176.406 174.900 -0.039 0.000 1.150 82 G CA 0.903 45.971 45.100 -0.054 0.000 0.776 82 G HN 0.433 nan 8.290 nan 0.000 0.542 83 K N 0.600 120.973 120.400 -0.046 0.000 2.148 83 K HA 0.029 4.351 4.320 0.003 0.000 0.204 83 K C 2.494 179.029 176.600 -0.107 0.000 1.050 83 K CA 0.591 56.840 56.287 -0.065 0.000 0.942 83 K CB -0.807 31.660 32.500 -0.055 0.000 0.724 83 K HN 0.317 nan 8.250 nan 0.000 0.446 84 V N 1.591 121.471 119.914 -0.057 0.000 2.379 84 V HA -0.123 3.999 4.120 0.003 0.000 0.245 84 V C 2.478 178.552 176.094 -0.034 0.000 1.044 84 V CA 1.689 63.958 62.300 -0.052 0.000 1.036 84 V CB -0.799 31.043 31.823 0.032 0.000 0.664 84 V HN 0.247 nan 8.190 nan 0.000 0.453 85 A N -0.200 122.624 122.820 0.005 0.000 1.978 85 A HA -0.277 4.045 4.320 0.003 0.000 0.220 85 A C 2.258 179.837 177.584 -0.008 0.000 1.170 85 A CA 2.064 54.113 52.037 0.020 0.000 0.636 85 A CB -0.443 18.574 19.000 0.028 0.000 0.810 85 A HN 0.667 nan 8.150 nan 0.000 0.448 86 E N -0.340 119.840 120.200 -0.034 0.000 2.015 86 E HA -0.143 4.209 4.350 0.003 0.000 0.191 86 E C 1.954 178.523 176.600 -0.053 0.000 0.991 86 E CA 1.494 57.878 56.400 -0.027 0.000 0.802 86 E CB -0.270 29.419 29.700 -0.018 0.000 0.759 86 E HN 0.306 nan 8.360 nan 0.000 0.447 87 V N 1.118 120.913 119.914 -0.197 0.000 2.407 87 V HA -0.216 3.906 4.120 0.003 0.000 0.248 87 V C 1.994 178.042 176.094 -0.077 0.000 1.055 87 V CA 1.884 64.023 62.300 -0.268 0.000 1.049 87 V CB -0.368 31.131 31.823 -0.541 0.000 0.662 87 V HN 0.202 nan 8.190 nan 0.000 0.455 88 K N 0.313 120.687 120.400 -0.043 0.000 2.148 88 K HA -0.118 4.204 4.320 0.003 0.000 0.204 88 K C 2.114 178.752 176.600 0.063 0.000 1.050 88 K CA 1.486 57.800 56.287 0.046 0.000 0.942 88 K CB -0.424 32.139 32.500 0.105 0.000 0.724 88 K HN 0.515 nan 8.250 nan 0.000 0.446 89 K N 0.736 121.153 120.400 0.027 0.000 2.217 89 K HA -0.003 4.319 4.320 0.003 0.000 0.202 89 K C 1.082 177.709 176.600 0.045 0.000 1.051 89 K CA 0.654 56.956 56.287 0.025 0.000 0.952 89 K CB 0.018 32.526 32.500 0.014 0.000 0.736 89 K HN 0.089 nan 8.250 nan 0.000 0.453 90 N N 0.548 119.284 118.700 0.060 0.000 2.501 90 N HA -0.008 4.734 4.740 0.003 0.000 0.195 90 N C 0.466 176.022 175.510 0.076 0.000 1.213 90 N CA 0.804 53.903 53.050 0.081 0.000 0.864 90 N CB 0.617 39.189 38.487 0.141 0.000 0.999 90 N HN 0.317 nan 8.380 nan 0.000 0.454 91 G N 1.056 109.900 108.800 0.074 0.000 2.273 91 G HA2 -0.326 3.636 3.960 0.003 0.000 0.280 91 G HA3 -0.326 3.636 3.960 0.003 0.000 0.280 91 G C 0.005 174.950 174.900 0.074 0.000 1.047 91 G CA 0.092 45.240 45.100 0.081 0.000 0.869 91 G HN 0.366 nan 8.290 nan 0.000 0.502 92 R N -1.244 119.296 120.500 0.067 0.000 2.854 92 R HA 0.665 5.007 4.340 0.003 0.000 0.271 92 R C 0.289 176.605 176.300 0.026 0.000 0.996 92 R CA -1.147 54.983 56.100 0.051 0.000 0.961 92 R CB 1.500 31.838 30.300 0.063 0.000 1.182 92 R HN 0.191 nan 8.270 nan 0.000 0.479 93 I N 2.087 122.681 120.570 0.040 0.000 2.396 93 I HA 0.041 4.213 4.170 0.003 0.000 0.289 93 I C 0.461 176.583 176.117 0.007 0.000 1.056 93 I CA -0.012 61.316 61.300 0.047 0.000 1.365 93 I CB 1.209 39.330 38.000 0.202 0.000 1.407 93 I HN 0.637 nan 8.210 nan 0.000 0.509 94 S N 7.793 123.451 115.700 -0.069 0.000 2.528 94 S HA 0.419 4.891 4.470 0.003 0.000 0.277 94 S C -0.500 174.097 174.600 -0.005 0.000 1.297 94 S CA -0.742 57.410 58.200 -0.080 0.000 1.052 94 S CB 1.286 64.413 63.200 -0.121 0.000 0.917 94 S HN 0.595 nan 8.310 nan 0.000 0.492 95 L N 4.349 125.579 121.223 0.011 0.000 2.353 95 L HA 0.481 4.823 4.340 0.003 0.000 0.270 95 L C -1.332 175.561 176.870 0.037 0.000 1.003 95 L CA -0.773 54.102 54.840 0.059 0.000 0.862 95 L CB 1.221 43.324 42.059 0.073 0.000 1.221 95 L HN 0.616 nan 8.230 nan 0.000 0.430 96 V N 6.002 125.946 119.914 0.050 0.000 2.383 96 V HA 0.292 4.414 4.120 0.003 0.000 0.275 96 V C 0.276 176.410 176.094 0.067 0.000 1.036 96 V CA -0.362 61.979 62.300 0.068 0.000 0.889 96 V CB 1.453 33.339 31.823 0.104 0.000 0.985 96 V HN 0.554 nan 8.190 nan 0.000 0.459 97 L N 5.628 126.893 121.223 0.071 0.000 2.264 97 L HA 0.589 4.931 4.340 0.003 0.000 0.287 97 L C 0.995 177.923 176.870 0.097 0.000 1.039 97 L CA -0.111 54.769 54.840 0.067 0.000 0.829 97 L CB 0.811 42.903 42.059 0.054 0.000 1.211 97 L HN 0.740 nan 8.230 nan 0.000 0.427 98 G N 1.479 110.334 108.800 0.093 0.000 2.557 98 G HA2 0.641 4.603 3.960 0.003 0.000 0.292 98 G HA3 0.641 4.603 3.960 0.003 0.000 0.292 98 G C 0.097 175.065 174.900 0.113 0.000 1.237 98 G CA 0.029 45.204 45.100 0.126 0.000 0.978 98 G HN 0.896 nan 8.290 nan 0.000 0.498 99 G N -0.688 108.189 108.800 0.128 0.000 2.705 99 G HA2 0.249 4.211 3.960 0.003 0.000 0.686 99 G HA3 0.249 4.211 3.960 0.003 0.000 0.686 99 G C -0.386 174.611 174.900 0.161 0.000 1.285 99 G CA 0.135 45.341 45.100 0.177 0.000 0.800 99 G HN 1.274 nan 8.290 nan 0.000 0.611 100 D N -1.002 119.516 120.400 0.196 0.000 2.358 100 D HA 0.381 5.023 4.640 0.003 0.000 0.244 100 D C 1.106 177.596 176.300 0.316 0.000 1.163 100 D CA -0.323 53.817 54.000 0.233 0.000 0.945 100 D CB 0.627 41.539 40.800 0.187 0.000 1.152 100 D HN 0.618 nan 8.370 nan 0.000 0.451 101 H N -0.869 118.358 119.070 0.262 0.000 2.568 101 H HA -0.095 4.463 4.556 0.003 0.000 0.281 101 H C 1.585 177.082 175.328 0.282 0.000 1.028 101 H CA 0.540 56.730 56.048 0.236 0.000 1.199 101 H CB 0.377 30.273 29.762 0.223 0.000 1.352 101 H HN 0.512 nan 8.280 nan 0.000 0.605 102 S N -0.050 115.896 115.700 0.409 0.000 2.423 102 S HA -0.124 4.348 4.470 0.003 0.000 0.231 102 S C 1.939 176.679 174.600 0.233 0.000 1.014 102 S CA 0.539 58.915 58.200 0.294 0.000 0.965 102 S CB -0.415 62.959 63.200 0.289 0.000 0.785 102 S HN 0.426 nan 8.310 nan 0.000 0.495 103 L N 1.164 122.529 121.223 0.237 0.000 2.349 103 L HA -0.037 4.305 4.340 0.003 0.000 0.220 103 L C 2.969 179.970 176.870 0.218 0.000 1.130 103 L CA 0.793 55.724 54.840 0.152 0.000 0.791 103 L CB -0.763 41.386 42.059 0.150 0.000 0.918 103 L HN 0.488 nan 8.230 nan 0.000 0.444 104 A N 0.419 123.425 122.820 0.309 0.000 2.019 104 A HA -0.162 4.160 4.320 0.003 0.000 0.219 104 A C 2.191 179.932 177.584 0.262 0.000 1.164 104 A CA 1.249 53.486 52.037 0.334 0.000 0.644 104 A CB -0.504 18.765 19.000 0.448 0.000 0.805 104 A HN 0.393 nan 8.150 nan 0.000 0.449 105 I N -0.391 120.316 120.570 0.228 0.000 2.163 105 I HA -0.233 3.939 4.170 0.003 0.000 0.243 105 I C 2.701 178.982 176.117 0.275 0.000 1.085 105 I CA 1.350 62.769 61.300 0.198 0.000 1.347 105 I CB -0.708 37.381 38.000 0.147 0.000 1.044 105 I HN 0.389 nan 8.210 nan 0.000 0.408 106 G N -0.569 108.409 108.800 0.298 0.000 2.394 106 G HA2 -0.242 3.720 3.960 0.003 0.000 0.215 106 G HA3 -0.242 3.720 3.960 0.003 0.000 0.215 106 G C 1.765 176.788 174.900 0.204 0.000 1.165 106 G CA 0.921 46.194 45.100 0.289 0.000 0.784 106 G HN 0.363 nan 8.290 nan 0.000 0.535 107 S N 0.192 116.007 115.700 0.191 0.000 2.348 107 S HA -0.056 4.416 4.470 0.003 0.000 0.221 107 S C 2.406 177.094 174.600 0.148 0.000 1.033 107 S CA 1.139 59.462 58.200 0.203 0.000 1.010 107 S CB -0.287 63.085 63.200 0.287 0.000 0.891 107 S HN 0.343 nan 8.310 nan 0.000 0.442 108 I N 0.874 121.448 120.570 0.007 0.000 2.252 108 I HA -0.116 4.056 4.170 0.003 0.000 0.245 108 I C 2.585 178.718 176.117 0.027 0.000 1.102 108 I CA 0.939 62.136 61.300 -0.172 0.000 1.385 108 I CB -0.484 37.407 38.000 -0.182 0.000 1.064 108 I HN 0.285 nan 8.210 nan 0.000 0.414 109 S N 0.927 116.697 115.700 0.117 0.000 2.353 109 S HA -0.151 4.320 4.470 0.003 0.000 0.222 109 S C 2.127 176.832 174.600 0.176 0.000 1.035 109 S CA 1.605 59.903 58.200 0.164 0.000 1.025 109 S CB -0.797 62.582 63.200 0.297 0.000 0.902 109 S HN 0.632 nan 8.310 nan 0.000 0.440 110 G N -0.006 108.906 108.800 0.188 0.000 2.432 110 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 110 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 110 G C 1.133 176.147 174.900 0.190 0.000 1.135 110 G CA 0.970 46.162 45.100 0.153 0.000 0.767 110 G HN 0.686 nan 8.290 nan 0.000 0.550 111 H N 0.275 119.402 119.070 0.094 0.000 2.363 111 H HA 0.161 4.719 4.556 0.003 0.000 0.301 111 H C 2.721 178.131 175.328 0.136 0.000 1.074 111 H CA 0.752 56.882 56.048 0.137 0.000 1.354 111 H CB 0.152 30.011 29.762 0.161 0.000 1.397 111 H HN 0.331 nan 8.280 nan 0.000 0.516 112 A N 0.917 123.819 122.820 0.137 0.000 2.119 112 A HA -0.076 4.245 4.320 0.003 0.000 0.217 112 A C 2.302 179.927 177.584 0.067 0.000 1.153 112 A CA 0.603 52.666 52.037 0.043 0.000 0.692 112 A CB -0.315 18.684 19.000 -0.002 0.000 0.799 112 A HN 0.434 nan 8.150 nan 0.000 0.458 113 R N -0.782 119.772 120.500 0.091 0.000 2.092 113 R HA -0.064 4.278 4.340 0.003 0.000 0.231 113 R C 1.766 178.076 176.300 0.017 0.000 1.119 113 R CA 1.574 57.709 56.100 0.059 0.000 0.970 113 R CB -0.269 30.073 30.300 0.071 0.000 0.864 113 R HN 0.425 nan 8.270 nan 0.000 0.440 114 V N -0.470 119.452 119.914 0.013 0.000 2.599 114 V HA -0.052 4.070 4.120 0.003 0.000 0.245 114 V C 0.645 176.535 176.094 -0.339 0.000 1.046 114 V CA 1.004 63.212 62.300 -0.153 0.000 1.065 114 V CB -0.159 31.569 31.823 -0.159 0.000 0.703 114 V HN 0.307 nan 8.190 nan 0.000 0.464 115 H N 0.965 120.095 119.070 0.101 0.000 2.423 115 H HA 0.252 4.810 4.556 0.003 0.000 0.237 115 H C -1.911 173.407 175.328 -0.017 0.000 1.391 115 H CA -1.568 54.511 56.048 0.051 0.000 1.453 115 H CB 1.110 30.924 29.762 0.087 0.000 1.484 115 H HN 0.251 nan 8.280 nan 0.000 0.505 116 P HA -0.114 nan 4.420 nan 0.000 0.228 116 P C 0.755 178.061 177.300 0.010 0.000 1.151 116 P CA 0.926 64.039 63.100 0.021 0.000 0.770 116 P CB 0.375 32.082 31.700 0.012 0.000 0.786 117 D N -0.021 120.396 120.400 0.029 0.000 2.328 117 D HA 0.001 4.643 4.640 0.003 0.000 0.221 117 D C 1.155 177.450 176.300 -0.008 0.000 1.072 117 D CA -0.293 53.714 54.000 0.011 0.000 0.850 117 D CB -0.897 39.917 40.800 0.024 0.000 0.922 117 D HN 0.245 nan 8.370 nan 0.000 0.516 118 L N -1.122 120.080 121.223 -0.035 0.000 2.492 118 L HA 0.540 4.882 4.340 0.003 0.000 0.280 118 L C 0.301 177.145 176.870 -0.043 0.000 1.240 118 L CA -0.281 54.510 54.840 -0.081 0.000 0.831 118 L CB 0.559 42.464 42.059 -0.257 0.000 1.100 118 L HN -0.078 nan 8.230 nan 0.000 0.505 119 G N 1.572 110.366 108.800 -0.010 0.000 2.448 119 G HA2 0.585 4.547 3.960 0.003 0.000 0.324 119 G HA3 0.585 4.547 3.960 0.003 0.000 0.324 119 G C -1.146 173.801 174.900 0.078 0.000 1.203 119 G CA -0.597 44.520 45.100 0.029 0.000 0.954 119 G HN 0.575 nan 8.290 nan 0.000 0.480 120 V N 2.132 122.105 119.914 0.099 0.000 2.495 120 V HA 0.472 4.594 4.120 0.003 0.000 0.298 120 V C -0.228 175.964 176.094 0.162 0.000 1.031 120 V CA -0.593 61.807 62.300 0.167 0.000 0.871 120 V CB 1.597 33.527 31.823 0.179 0.000 0.988 120 V HN 0.609 nan 8.190 nan 0.000 0.432 121 I N 4.200 124.886 120.570 0.193 0.000 2.382 121 I HA 0.319 4.491 4.170 0.003 0.000 0.286 121 I C -0.850 175.411 176.117 0.240 0.000 1.002 121 I CA -0.248 61.157 61.300 0.176 0.000 1.135 121 I CB 1.404 39.478 38.000 0.124 0.000 1.288 121 I HN 0.646 nan 8.210 nan 0.000 0.448 122 W N 8.183 129.498 121.300 0.026 0.000 2.282 122 W HA 0.468 5.130 4.660 0.002 0.000 0.322 122 W C -1.418 175.178 176.519 0.129 0.000 1.011 122 W CA -0.538 56.860 57.345 0.089 0.000 1.392 122 W CB 1.505 30.965 29.460 0.001 0.000 1.215 122 W HN 0.101 nan 8.180 nan 0.000 0.394 123 V N 6.983 126.879 119.914 -0.030 0.000 2.385 123 V HA 0.284 4.406 4.120 0.003 0.000 0.269 123 V C -0.067 175.895 176.094 -0.220 0.000 1.043 123 V CA 0.288 62.475 62.300 -0.189 0.000 0.906 123 V CB 1.051 32.506 31.823 -0.614 0.000 0.995 123 V HN 0.456 nan 8.190 nan 0.000 0.467 124 D N 3.072 123.489 120.400 0.029 0.000 2.728 124 D HA 0.406 5.048 4.640 0.003 0.000 0.249 124 D C 0.365 176.707 176.300 0.070 0.000 1.225 124 D CA 0.045 54.110 54.000 0.108 0.000 0.748 124 D CB 2.282 43.341 40.800 0.432 0.000 1.326 124 D HN 0.400 nan 8.370 nan 0.000 0.426 125 A N 1.163 123.965 122.820 -0.028 0.000 2.072 125 A HA 0.111 4.433 4.320 0.003 0.000 0.216 125 A C 0.294 177.601 177.584 -0.462 0.000 1.156 125 A CA 1.119 52.993 52.037 -0.273 0.000 0.701 125 A CB -0.321 18.429 19.000 -0.417 0.000 0.816 125 A HN 0.536 nan 8.150 nan 0.000 0.458 126 H N -2.268 116.845 119.070 0.072 0.000 2.621 126 H HA 0.423 4.981 4.556 0.004 0.000 0.360 126 H C 1.240 176.563 175.328 -0.008 0.000 1.163 126 H CA 0.107 56.164 56.048 0.014 0.000 1.194 126 H CB 1.306 31.082 29.762 0.025 0.000 1.649 126 H HN 0.118 nan 8.280 nan 0.000 0.532 127 T N -2.571 111.910 114.554 -0.121 0.000 3.014 127 T HA -0.046 4.306 4.350 0.003 0.000 0.263 127 T C 0.213 174.760 174.700 -0.255 0.000 1.078 127 T CA 0.447 62.250 62.100 -0.496 0.000 1.135 127 T CB -0.188 68.280 68.868 -0.666 0.000 0.895 127 T HN 0.676 nan 8.240 nan 0.000 0.480 128 D N 0.276 120.636 120.400 -0.068 0.000 2.751 128 D HA -0.146 4.495 4.640 0.003 0.000 0.233 128 D C 0.066 176.290 176.300 -0.126 0.000 1.149 128 D CA 0.372 54.342 54.000 -0.052 0.000 0.682 128 D CB -1.631 39.208 40.800 0.066 0.000 1.068 128 D HN 0.575 nan 8.370 nan 0.000 0.429 129 I N -0.604 119.895 120.570 -0.119 0.000 3.877 129 I HA 0.018 4.190 4.170 0.003 0.000 0.332 129 I C 0.304 176.386 176.117 -0.058 0.000 1.525 129 I CA -0.275 60.964 61.300 -0.101 0.000 1.146 129 I CB 0.115 38.052 38.000 -0.105 0.000 1.137 129 I HN -0.103 nan 8.210 nan 0.000 0.424 130 N N 1.633 120.317 118.700 -0.026 0.000 2.508 130 N HA 0.143 4.885 4.740 0.003 0.000 0.264 130 N C 0.183 175.688 175.510 -0.008 0.000 1.216 130 N CA 0.392 53.438 53.050 -0.008 0.000 0.943 130 N CB 1.135 39.632 38.487 0.018 0.000 1.113 130 N HN 0.240 nan 8.380 nan 0.000 0.447 131 T N -1.699 112.833 114.554 -0.037 0.000 2.923 131 T HA 0.390 4.742 4.350 0.003 0.000 0.281 131 T C -1.965 172.716 174.700 -0.031 0.000 0.995 131 T CA -1.730 60.309 62.100 -0.101 0.000 0.985 131 T CB 1.693 70.478 68.868 -0.137 0.000 1.114 131 T HN 0.121 nan 8.240 nan 0.000 0.548 132 P HA 0.103 nan 4.420 nan 0.000 0.225 132 P C 1.045 178.401 177.300 0.093 0.000 1.148 132 P CA 0.777 63.931 63.100 0.089 0.000 0.779 132 P CB -0.063 31.715 31.700 0.131 0.000 0.780 133 L N -2.235 119.007 121.223 0.032 0.000 2.556 133 L HA 0.103 4.445 4.340 0.003 0.000 0.226 133 L C 1.993 178.863 176.870 0.000 0.000 1.089 133 L CA 1.182 56.033 54.840 0.018 0.000 0.864 133 L CB -0.813 41.248 42.059 0.003 0.000 1.067 133 L HN 0.049 nan 8.230 nan 0.000 0.477 134 T N -5.138 109.415 114.554 -0.002 0.000 3.022 134 T HA 0.003 4.355 4.350 0.003 0.000 0.250 134 T C 1.021 175.726 174.700 0.007 0.000 1.060 134 T CA -0.003 62.095 62.100 -0.005 0.000 1.013 134 T CB -0.075 68.789 68.868 -0.006 0.000 0.982 134 T HN 0.027 nan 8.240 nan 0.000 0.508 135 T N 2.342 116.910 114.554 0.023 0.000 2.919 135 T HA 0.319 4.671 4.350 0.003 0.000 0.302 135 T C 1.416 176.134 174.700 0.030 0.000 1.031 135 T CA 0.592 62.713 62.100 0.036 0.000 1.127 135 T CB 1.012 69.918 68.868 0.064 0.000 0.952 135 T HN 0.520 nan 8.240 nan 0.000 0.540 136 T N 0.031 114.603 114.554 0.029 0.000 2.978 136 T HA 0.063 4.415 4.350 0.003 0.000 0.248 136 T C 2.186 176.904 174.700 0.031 0.000 1.018 136 T CA 0.545 62.658 62.100 0.023 0.000 1.026 136 T CB -0.256 68.621 68.868 0.015 0.000 1.032 136 T HN 0.586 nan 8.240 nan 0.000 0.485 137 S N 1.340 117.066 115.700 0.044 0.000 2.425 137 S HA 0.363 4.835 4.470 0.003 0.000 0.225 137 S C 2.198 176.833 174.600 0.058 0.000 1.024 137 S CA 0.809 59.041 58.200 0.052 0.000 0.951 137 S CB -0.915 62.327 63.200 0.070 0.000 0.796 137 S HN 1.321 nan 8.310 nan 0.000 0.498 138 G N 1.579 110.422 108.800 0.071 0.000 2.162 138 G HA2 -0.225 3.737 3.960 0.003 0.000 0.260 138 G HA3 -0.225 3.737 3.960 0.003 0.000 0.260 138 G C -0.301 174.659 174.900 0.100 0.000 0.976 138 G CA 0.092 45.242 45.100 0.084 0.000 0.655 138 G HN 0.565 nan 8.290 nan 0.000 0.533 139 N N 0.249 119.016 118.700 0.112 0.000 2.434 139 N HA 0.442 5.184 4.740 0.003 0.000 0.272 139 N C 1.469 177.101 175.510 0.204 0.000 1.040 139 N CA -0.437 52.688 53.050 0.125 0.000 0.956 139 N CB 1.411 39.965 38.487 0.111 0.000 1.108 139 N HN 0.137 nan 8.380 nan 0.000 0.481 140 L N 1.456 122.783 121.223 0.174 0.000 2.456 140 L HA -0.128 4.214 4.340 0.003 0.000 0.224 140 L C 1.881 178.902 176.870 0.252 0.000 1.148 140 L CA 0.890 55.837 54.840 0.179 0.000 0.825 140 L CB -0.399 41.750 42.059 0.149 0.000 0.937 140 L HN 0.713 nan 8.230 nan 0.000 0.450 141 H N -2.872 116.270 119.070 0.121 0.000 2.559 141 H HA 0.071 4.629 4.556 0.004 0.000 0.273 141 H C 1.634 177.051 175.328 0.149 0.000 1.000 141 H CA 0.430 56.576 56.048 0.163 0.000 1.195 141 H CB 0.037 29.900 29.762 0.168 0.000 1.368 141 H HN 0.182 nan 8.280 nan 0.000 0.592 142 G N 0.096 108.991 108.800 0.160 0.000 3.502 142 G HA2 0.086 4.047 3.960 0.003 0.000 0.267 142 G HA3 0.086 4.047 3.960 0.003 0.000 0.267 142 G C 0.674 175.609 174.900 0.058 0.000 1.090 142 G CA -0.285 44.814 45.100 -0.001 0.000 0.795 142 G HN 0.453 nan 8.290 nan 0.000 0.535 143 Q N -0.288 119.580 119.800 0.113 0.000 2.126 143 Q HA 0.088 4.430 4.340 0.003 0.000 0.233 143 Q C -1.043 175.071 176.000 0.189 0.000 0.788 143 Q CA -0.583 55.308 55.803 0.146 0.000 0.968 143 Q CB 1.018 29.906 28.738 0.250 0.000 1.163 143 Q HN 0.254 nan 8.270 nan 0.000 0.471 144 P HA -0.226 nan 4.420 nan 0.000 0.218 144 P C 1.367 178.719 177.300 0.087 0.000 1.154 144 P CA 1.367 64.539 63.100 0.119 0.000 0.872 144 P CB 0.115 31.934 31.700 0.199 0.000 0.790 145 V N 1.267 121.120 119.914 -0.102 0.000 2.343 145 V HA -0.229 3.893 4.120 0.003 0.000 0.247 145 V C 3.116 179.164 176.094 -0.076 0.000 1.051 145 V CA 2.468 64.647 62.300 -0.201 0.000 1.036 145 V CB -1.811 29.760 31.823 -0.419 0.000 0.654 145 V HN 0.324 nan 8.190 nan 0.000 0.451 146 S N 0.340 116.017 115.700 -0.040 0.000 2.383 146 S HA -0.239 4.233 4.470 0.003 0.000 0.229 146 S C 1.865 176.376 174.600 -0.148 0.000 1.030 146 S CA 1.732 59.867 58.200 -0.108 0.000 1.002 146 S CB -0.852 62.253 63.200 -0.160 0.000 0.829 146 S HN 0.474 nan 8.310 nan 0.000 0.467 147 F N 1.437 121.294 119.950 -0.156 0.000 2.365 147 F HA 0.263 4.792 4.527 0.003 0.000 0.300 147 F C 1.995 177.708 175.800 -0.144 0.000 1.090 147 F CA 0.614 58.508 58.000 -0.177 0.000 1.408 147 F CB -0.266 38.613 39.000 -0.201 0.000 1.060 147 F HN 0.204 nan 8.300 nan 0.000 0.534 148 L N -1.113 120.141 121.223 0.051 0.000 2.357 148 L HA 0.091 4.433 4.340 0.003 0.000 0.211 148 L C 0.618 177.462 176.870 -0.043 0.000 1.075 148 L CA 0.081 54.921 54.840 0.000 0.000 0.830 148 L CB -0.162 41.903 42.059 0.009 0.000 0.996 148 L HN -0.108 nan 8.230 nan 0.000 0.467 149 L N 1.810 122.993 121.223 -0.067 0.000 2.410 149 L HA 0.036 4.378 4.340 0.003 0.000 0.273 149 L C 1.505 178.329 176.870 -0.076 0.000 1.144 149 L CA -0.045 54.752 54.840 -0.073 0.000 0.863 149 L CB 0.980 42.989 42.059 -0.083 0.000 1.140 149 L HN 0.248 nan 8.230 nan 0.000 0.463 150 K N 1.566 121.929 120.400 -0.062 0.000 2.147 150 K HA -0.174 4.148 4.320 0.003 0.000 0.205 150 K C 0.977 177.539 176.600 -0.064 0.000 1.049 150 K CA 1.190 57.441 56.287 -0.060 0.000 0.936 150 K CB 0.021 32.493 32.500 -0.047 0.000 0.722 150 K HN 0.477 nan 8.250 nan 0.000 0.446 151 E N 0.575 120.738 120.200 -0.062 0.000 2.409 151 E HA -0.056 4.296 4.350 0.003 0.000 0.198 151 E C 1.100 177.657 176.600 -0.072 0.000 1.024 151 E CA 0.499 56.862 56.400 -0.062 0.000 0.861 151 E CB 0.076 29.740 29.700 -0.059 0.000 0.788 151 E HN 0.138 nan 8.360 nan 0.000 0.521 152 L N 0.016 121.186 121.223 -0.089 0.000 2.616 152 L HA 0.149 4.491 4.340 0.003 0.000 0.229 152 L C 0.525 177.319 176.870 -0.127 0.000 1.110 152 L CA 0.262 55.038 54.840 -0.108 0.000 0.884 152 L CB -0.018 41.963 42.059 -0.130 0.000 1.115 152 L HN -0.139 nan 8.230 nan 0.000 0.481 153 K N 0.144 120.476 120.400 -0.114 0.000 2.395 153 K HA 0.343 4.665 4.320 0.003 0.000 0.283 153 K C 0.998 177.542 176.600 -0.094 0.000 1.068 153 K CA 0.985 57.203 56.287 -0.116 0.000 1.039 153 K CB -0.137 32.308 32.500 -0.092 0.000 0.924 153 K HN 0.271 nan 8.250 nan 0.000 0.468 154 G N 4.199 112.937 108.800 -0.103 0.000 2.705 154 G HA2 -0.161 3.801 3.960 0.003 0.000 0.193 154 G HA3 -0.161 3.801 3.960 0.003 0.000 0.193 154 G C 0.579 175.432 174.900 -0.079 0.000 1.015 154 G CA -0.410 44.644 45.100 -0.076 0.000 0.743 154 G HN 0.533 nan 8.290 nan 0.000 0.476 155 K N 0.505 120.844 120.400 -0.101 0.000 2.361 155 K HA 0.402 4.724 4.320 0.003 0.000 0.194 155 K C 0.798 177.312 176.600 -0.144 0.000 1.032 155 K CA 0.094 56.323 56.287 -0.097 0.000 1.048 155 K CB 0.760 33.209 32.500 -0.086 0.000 0.842 155 K HN 0.402 nan 8.250 nan 0.000 0.526 156 I N 4.033 124.479 120.570 -0.206 0.000 2.312 156 I HA 0.213 4.385 4.170 0.003 0.000 0.291 156 I C -2.242 173.736 176.117 -0.232 0.000 1.031 156 I CA -2.923 58.184 61.300 -0.321 0.000 1.293 156 I CB 0.267 37.969 38.000 -0.497 0.000 1.403 156 I HN -0.200 nan 8.210 nan 0.000 0.484 157 P HA 0.131 nan 4.420 nan 0.000 0.274 157 P C -0.564 176.613 177.300 -0.206 0.000 1.231 157 P CA -0.382 62.677 63.100 -0.068 0.000 0.790 157 P CB 0.619 32.424 31.700 0.175 0.000 0.951 158 D N 1.261 121.587 120.400 -0.123 0.000 2.367 158 D HA 0.074 4.716 4.640 0.003 0.000 0.255 158 D C -0.240 175.830 176.300 -0.383 0.000 1.300 158 D CA 0.353 54.263 54.000 -0.151 0.000 0.959 158 D CB 0.174 40.955 40.800 -0.031 0.000 1.064 158 D HN -0.002 nan 8.370 nan 0.000 0.509 159 V N 4.546 124.178 119.914 -0.469 0.000 2.439 159 V HA 0.186 4.308 4.120 0.003 0.000 0.282 159 V C -1.977 174.100 176.094 -0.027 0.000 1.039 159 V CA -1.863 60.039 62.300 -0.664 0.000 0.913 159 V CB 1.366 32.888 31.823 -0.501 0.000 0.983 159 V HN 0.266 nan 8.190 nan 0.000 0.460 160 P HA 0.209 nan 4.420 nan 0.000 0.258 160 P C 0.926 178.319 177.300 0.155 0.000 1.187 160 P CA 1.423 64.597 63.100 0.124 0.000 0.767 160 P CB 0.343 32.132 31.700 0.149 0.000 0.770 161 G N 2.125 110.968 108.800 0.071 0.000 2.201 161 G HA2 -0.245 3.717 3.960 0.003 0.000 0.212 161 G HA3 -0.245 3.717 3.960 0.003 0.000 0.212 161 G C 0.265 175.001 174.900 -0.272 0.000 0.994 161 G CA -0.499 44.519 45.100 -0.136 0.000 0.644 161 G HN 0.424 nan 8.290 nan 0.000 0.508 162 F N 2.044 122.044 119.950 0.082 0.000 2.791 162 F HA 0.334 4.863 4.527 0.003 0.000 0.308 162 F C 1.965 177.623 175.800 -0.237 0.000 1.138 162 F CA 0.412 58.331 58.000 -0.136 0.000 1.294 162 F CB 0.741 39.694 39.000 -0.077 0.000 0.975 162 F HN 0.196 nan 8.300 nan 0.000 0.512 163 S N 0.043 115.793 115.700 0.084 0.000 2.453 163 S HA -0.150 4.322 4.470 0.003 0.000 0.231 163 S C 1.737 176.366 174.600 0.048 0.000 1.005 163 S CA 0.499 58.735 58.200 0.059 0.000 0.949 163 S CB -0.723 62.536 63.200 0.098 0.000 0.774 163 S HN 0.680 nan 8.310 nan 0.000 0.510 164 W N 2.028 123.351 121.300 0.038 0.000 2.678 164 W HA 0.328 4.990 4.660 0.003 0.000 0.256 164 W C -0.333 176.217 176.519 0.052 0.000 1.280 164 W CA -0.426 56.934 57.345 0.026 0.000 1.345 164 W CB -1.048 28.407 29.460 -0.008 0.000 1.118 164 W HN -0.020 nan 8.180 nan 0.000 0.629 165 V N 3.102 122.586 119.914 -0.717 0.000 2.614 165 V HA 0.247 4.369 4.120 0.003 0.000 0.291 165 V C 0.213 176.170 176.094 -0.228 0.000 1.049 165 V CA 0.474 62.388 62.300 -0.642 0.000 1.038 165 V CB 0.996 32.400 31.823 -0.698 0.000 0.980 165 V HN -0.037 nan 8.190 nan 0.000 0.481 166 T N 6.123 120.593 114.554 -0.139 0.000 2.881 166 T HA 0.367 4.719 4.350 0.003 0.000 0.291 166 T C -2.663 172.001 174.700 -0.059 0.000 0.990 166 T CA -1.133 60.926 62.100 -0.068 0.000 0.976 166 T CB 1.662 70.519 68.868 -0.018 0.000 0.970 166 T HN 0.439 nan 8.240 nan 0.000 0.438 167 P HA 0.029 nan 4.420 nan 0.000 0.255 167 P C 0.802 178.081 177.300 -0.035 0.000 1.173 167 P CA -0.058 63.010 63.100 -0.054 0.000 0.780 167 P CB -0.145 31.516 31.700 -0.065 0.000 0.758 168 C N 3.494 122.778 119.300 -0.026 0.000 3.038 168 C HA 0.478 4.940 4.460 0.003 0.000 0.279 168 C C 0.771 175.747 174.990 -0.024 0.000 1.276 168 C CA -0.658 58.351 59.018 -0.016 0.000 1.697 168 C CB -1.606 26.134 27.740 0.000 0.000 2.032 168 C HN 0.536 nan 8.230 nan 0.000 0.636 169 I N -1.701 118.851 120.570 -0.031 0.000 2.769 169 I HA 0.685 4.857 4.170 0.003 0.000 0.298 169 I C -0.655 175.439 176.117 -0.038 0.000 1.128 169 I CA -0.398 60.881 61.300 -0.034 0.000 1.031 169 I CB 2.069 40.047 38.000 -0.036 0.000 1.235 169 I HN -0.118 nan 8.210 nan 0.000 0.423 170 S N 2.734 118.414 115.700 -0.033 0.000 2.616 170 S HA 0.539 5.011 4.470 0.003 0.000 0.277 170 S C 1.184 175.767 174.600 -0.028 0.000 1.234 170 S CA -0.087 58.094 58.200 -0.033 0.000 1.028 170 S CB 1.813 64.995 63.200 -0.029 0.000 0.988 170 S HN 0.874 nan 8.310 nan 0.000 0.522 171 A N 2.112 124.915 122.820 -0.027 0.000 1.978 171 A HA -0.167 4.155 4.320 0.003 0.000 0.220 171 A C 1.709 179.309 177.584 0.027 0.000 1.170 171 A CA 1.747 53.774 52.037 -0.017 0.000 0.636 171 A CB -0.566 18.420 19.000 -0.022 0.000 0.810 171 A HN 0.788 nan 8.150 nan 0.000 0.448 172 K N -0.212 120.205 120.400 0.028 0.000 2.487 172 K HA 0.097 4.418 4.320 0.003 0.000 0.192 172 K C -0.253 176.382 176.600 0.059 0.000 1.027 172 K CA 0.912 57.239 56.287 0.067 0.000 1.054 172 K CB 0.046 32.541 32.500 -0.007 0.000 0.824 172 K HN 0.266 nan 8.250 nan 0.000 0.510 173 D N 0.587 121.015 120.400 0.045 0.000 2.593 173 D HA 0.212 4.854 4.640 0.003 0.000 0.241 173 D C -0.603 175.738 176.300 0.068 0.000 1.257 173 D CA -0.061 53.963 54.000 0.041 0.000 0.828 173 D CB 0.456 41.253 40.800 -0.005 0.000 1.049 173 D HN 0.301 nan 8.370 nan 0.000 0.490 174 I N 0.241 120.860 120.570 0.082 0.000 2.686 174 I HA 0.368 4.540 4.170 0.003 0.000 0.295 174 I C -1.665 174.447 176.117 -0.008 0.000 1.114 174 I CA -0.808 60.491 61.300 -0.000 0.000 1.038 174 I CB 2.468 40.378 38.000 -0.150 0.000 1.238 174 I HN -0.394 nan 8.210 nan 0.000 0.420 175 V N 6.808 126.712 119.914 -0.016 0.000 2.638 175 V HA 0.412 4.533 4.120 0.003 0.000 0.306 175 V C -1.195 174.929 176.094 0.050 0.000 1.052 175 V CA -0.538 61.775 62.300 0.022 0.000 0.885 175 V CB 1.757 33.669 31.823 0.148 0.000 0.999 175 V HN 0.521 nan 8.190 nan 0.000 0.424 176 Y N 4.515 124.937 120.300 0.204 0.000 2.334 176 Y HA 0.695 5.247 4.550 0.003 0.000 0.328 176 Y C 0.233 176.311 175.900 0.298 0.000 1.130 176 Y CA -0.829 57.421 58.100 0.251 0.000 1.163 176 Y CB 1.490 40.061 38.460 0.185 0.000 1.207 176 Y HN 0.419 nan 8.280 nan 0.000 0.471 177 I N 1.605 122.436 120.570 0.435 0.000 2.548 177 I HA 0.435 4.607 4.170 0.003 0.000 0.287 177 I C 0.365 176.599 176.117 0.194 0.000 1.103 177 I CA -0.429 61.053 61.300 0.304 0.000 1.049 177 I CB 2.055 40.164 38.000 0.181 0.000 1.232 177 I HN 0.787 nan 8.210 nan 0.000 0.429 178 G N 5.147 114.048 108.800 0.169 0.000 2.184 178 G HA2 -0.175 3.787 3.960 0.003 0.000 0.206 178 G HA3 -0.175 3.787 3.960 0.003 0.000 0.206 178 G C 0.119 175.047 174.900 0.046 0.000 0.995 178 G CA -0.696 44.455 45.100 0.084 0.000 0.651 178 G HN 0.460 nan 8.290 nan 0.000 0.511 179 L N 0.496 121.753 121.223 0.058 0.000 2.559 179 L HA 0.331 4.673 4.340 0.003 0.000 0.282 179 L C 1.703 178.537 176.870 -0.060 0.000 1.232 179 L CA 1.271 56.085 54.840 -0.043 0.000 0.885 179 L CB 0.290 42.291 42.059 -0.097 0.000 1.131 179 L HN 0.577 nan 8.230 nan 0.000 0.498 180 R N 0.127 120.552 120.500 -0.124 0.000 2.433 180 R HA 0.198 4.540 4.340 0.003 0.000 0.322 180 R C -0.732 175.494 176.300 -0.123 0.000 0.808 180 R CA -0.418 55.622 56.100 -0.101 0.000 1.046 180 R CB 0.273 30.534 30.300 -0.066 0.000 1.740 180 R HN 0.492 nan 8.270 nan 0.000 0.490 181 D N 1.320 121.619 120.400 -0.168 0.000 2.752 181 D HA 0.190 4.832 4.640 0.003 0.000 0.242 181 D C -1.365 174.910 176.300 -0.042 0.000 1.295 181 D CA -0.205 53.737 54.000 -0.098 0.000 0.846 181 D CB 1.642 42.392 40.800 -0.083 0.000 1.454 181 D HN 0.024 nan 8.370 nan 0.000 0.535 182 V N 2.236 122.106 119.914 -0.074 0.000 2.435 182 V HA 0.394 4.516 4.120 0.003 0.000 0.290 182 V C 0.445 176.515 176.094 -0.039 0.000 1.030 182 V CA -0.849 61.408 62.300 -0.072 0.000 0.881 182 V CB 1.806 33.547 31.823 -0.137 0.000 0.983 182 V HN 0.289 nan 8.190 nan 0.000 0.445 183 D N 5.371 125.764 120.400 -0.012 0.000 2.357 183 D HA 0.199 4.841 4.640 0.003 0.000 0.242 183 D C -1.511 174.797 176.300 0.013 0.000 1.153 183 D CA -1.523 52.477 54.000 0.000 0.000 0.918 183 D CB 1.287 42.092 40.800 0.008 0.000 1.181 183 D HN 0.244 nan 8.370 nan 0.000 0.435 184 P HA -0.114 nan 4.420 nan 0.000 0.216 184 P C 1.352 178.701 177.300 0.081 0.000 1.153 184 P CA 1.425 64.551 63.100 0.043 0.000 0.858 184 P CB 0.207 31.914 31.700 0.011 0.000 0.789 185 G N -0.280 108.547 108.800 0.045 0.000 2.408 185 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 185 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 185 G C 1.443 176.392 174.900 0.081 0.000 1.150 185 G CA 0.458 45.593 45.100 0.059 0.000 0.776 185 G HN 0.277 nan 8.290 nan 0.000 0.542 186 E N -0.522 119.697 120.200 0.032 0.000 2.106 186 E HA -0.139 4.213 4.350 0.003 0.000 0.192 186 E C 2.104 178.687 176.600 -0.029 0.000 0.984 186 E CA 0.623 57.011 56.400 -0.020 0.000 0.806 186 E CB -0.295 29.368 29.700 -0.061 0.000 0.750 186 E HN 0.581 nan 8.360 nan 0.000 0.458 187 H N -0.364 118.656 119.070 -0.084 0.000 2.353 187 H HA -0.178 4.380 4.556 0.003 0.000 0.300 187 H C 2.049 177.344 175.328 -0.056 0.000 1.090 187 H CA 1.464 57.442 56.048 -0.117 0.000 1.327 187 H CB 0.020 29.728 29.762 -0.090 0.000 1.383 187 H HN 0.210 nan 8.280 nan 0.000 0.508 188 Y N 1.306 121.527 120.300 -0.133 0.000 2.181 188 Y HA -0.183 4.369 4.550 0.004 0.000 0.288 188 Y C 2.466 178.272 175.900 -0.157 0.000 1.146 188 Y CA 1.632 59.641 58.100 -0.152 0.000 1.164 188 Y CB -0.489 37.930 38.460 -0.068 0.000 0.982 188 Y HN 0.137 nan 8.280 nan 0.000 0.515 189 I N -0.590 119.897 120.570 -0.138 0.000 2.202 189 I HA -0.315 3.857 4.170 0.003 0.000 0.242 189 I C 2.551 178.529 176.117 -0.230 0.000 1.091 189 I CA 1.143 62.328 61.300 -0.193 0.000 1.368 189 I CB -0.542 37.412 38.000 -0.075 0.000 1.058 189 I HN 0.274 nan 8.210 nan 0.000 0.410 190 L N 0.815 121.906 121.223 -0.221 0.000 1.978 190 L HA -0.283 4.059 4.340 0.003 0.000 0.218 190 L C 2.787 179.535 176.870 -0.203 0.000 1.075 190 L CA 1.734 56.449 54.840 -0.209 0.000 0.767 190 L CB -0.378 41.478 42.059 -0.337 0.000 0.890 190 L HN 0.247 nan 8.230 nan 0.000 0.434 191 K N -0.963 119.239 120.400 -0.331 0.000 2.057 191 K HA -0.090 4.231 4.320 0.003 0.000 0.206 191 K C 1.968 178.416 176.600 -0.254 0.000 1.050 191 K CA 1.722 57.847 56.287 -0.270 0.000 0.935 191 K CB -0.833 31.442 32.500 -0.374 0.000 0.715 191 K HN 0.350 nan 8.250 nan 0.000 0.439 192 T N 2.489 116.808 114.554 -0.391 0.000 2.708 192 T HA -0.052 4.300 4.350 0.003 0.000 0.266 192 T C 1.964 176.530 174.700 -0.223 0.000 1.037 192 T CA 1.065 62.935 62.100 -0.384 0.000 1.146 192 T CB -0.148 68.326 68.868 -0.656 0.000 0.865 192 T HN 0.100 nan 8.240 nan 0.000 0.435 193 L N 0.219 121.328 121.223 -0.190 0.000 2.395 193 L HA 0.205 4.547 4.340 0.003 0.000 0.218 193 L C 1.805 178.636 176.870 -0.066 0.000 1.130 193 L CA 0.481 55.255 54.840 -0.111 0.000 0.826 193 L CB -0.623 41.380 42.059 -0.094 0.000 0.941 193 L HN 0.529 nan 8.230 nan 0.000 0.451 194 G N 1.306 110.067 108.800 -0.065 0.000 2.225 194 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 194 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 194 G C -0.098 174.814 174.900 0.020 0.000 1.060 194 G CA -0.293 44.794 45.100 -0.021 0.000 0.833 194 G HN 0.156 nan 8.290 nan 0.000 0.498 195 I N 0.197 120.791 120.570 0.040 0.000 2.588 195 I HA 0.322 4.494 4.170 0.003 0.000 0.283 195 I C 0.831 177.001 176.117 0.087 0.000 1.119 195 I CA -0.486 60.858 61.300 0.073 0.000 1.419 195 I CB 1.055 39.116 38.000 0.102 0.000 1.394 195 I HN 0.171 nan 8.210 nan 0.000 0.562 196 K N 6.915 127.270 120.400 -0.075 0.000 2.412 196 K HA 0.249 4.570 4.320 0.003 0.000 0.281 196 K C -1.263 175.255 176.600 -0.136 0.000 1.027 196 K CA 0.277 56.347 56.287 -0.361 0.000 0.989 196 K CB 0.120 32.060 32.500 -0.934 0.000 0.935 196 K HN 0.478 nan 8.250 nan 0.000 0.475 197 Y N 1.216 121.301 120.300 -0.359 0.000 2.552 197 Y HA 0.579 5.133 4.550 0.005 0.000 0.337 197 Y C -1.573 174.046 175.900 -0.469 0.000 1.094 197 Y CA -1.485 56.508 58.100 -0.180 0.000 1.028 197 Y CB 0.956 39.421 38.460 0.007 0.000 1.321 197 Y HN 0.319 nan 8.280 nan 0.000 0.456 198 F N 2.831 122.876 119.950 0.159 0.000 2.552 198 F HA 0.498 5.026 4.527 0.001 0.000 0.369 198 F C 0.440 176.347 175.800 0.177 0.000 1.112 198 F CA -0.699 57.349 58.000 0.081 0.000 1.129 198 F CB 1.415 40.434 39.000 0.033 0.000 1.360 198 F HN 0.722 nan 8.300 nan 0.000 0.473 199 S N 2.121 118.031 115.700 0.350 0.000 2.617 199 S HA 0.182 4.654 4.470 0.003 0.000 0.259 199 S C 1.515 176.215 174.600 0.167 0.000 1.301 199 S CA -0.781 57.553 58.200 0.224 0.000 0.984 199 S CB 0.764 64.068 63.200 0.175 0.000 0.954 199 S HN 0.488 nan 8.310 nan 0.000 0.572 200 M N 0.928 120.588 119.600 0.100 0.000 2.260 200 M HA -0.088 4.394 4.480 0.003 0.000 0.261 200 M C 2.173 178.521 176.300 0.081 0.000 1.066 200 M CA 1.575 56.923 55.300 0.080 0.000 1.082 200 M CB -2.430 30.199 32.600 0.047 0.000 1.388 200 M HN 0.845 nan 8.290 nan 0.000 0.419 201 T N 0.231 114.835 114.554 0.082 0.000 2.708 201 T HA -0.147 4.205 4.350 0.003 0.000 0.266 201 T C 1.739 176.492 174.700 0.087 0.000 1.037 201 T CA 1.548 63.692 62.100 0.073 0.000 1.146 201 T CB -0.096 68.814 68.868 0.070 0.000 0.865 201 T HN 0.306 nan 8.240 nan 0.000 0.435 202 E N 0.625 120.900 120.200 0.125 0.000 2.072 202 E HA -0.043 4.308 4.350 0.003 0.000 0.191 202 E C 2.337 179.030 176.600 0.156 0.000 0.985 202 E CA 0.504 56.998 56.400 0.156 0.000 0.801 202 E CB -0.622 29.219 29.700 0.236 0.000 0.750 202 E HN 0.256 nan 8.360 nan 0.000 0.452 203 V N 1.697 121.696 119.914 0.142 0.000 2.407 203 V HA -0.247 3.875 4.120 0.003 0.000 0.248 203 V C 1.454 177.576 176.094 0.048 0.000 1.055 203 V CA 1.960 64.309 62.300 0.081 0.000 1.049 203 V CB -0.477 31.390 31.823 0.073 0.000 0.662 203 V HN 0.225 nan 8.190 nan 0.000 0.455 204 D N -0.256 120.175 120.400 0.053 0.000 2.117 204 D HA -0.146 4.496 4.640 0.003 0.000 0.198 204 D C 2.268 178.586 176.300 0.030 0.000 0.982 204 D CA 1.250 55.272 54.000 0.036 0.000 0.828 204 D CB -0.222 40.600 40.800 0.037 0.000 0.967 204 D HN 0.379 nan 8.370 nan 0.000 0.464 205 R N 0.489 121.014 120.500 0.042 0.000 2.062 205 R HA -0.029 4.313 4.340 0.003 0.000 0.231 205 R C 2.206 178.523 176.300 0.030 0.000 1.136 205 R CA 0.951 57.073 56.100 0.036 0.000 0.948 205 R CB -0.148 30.180 30.300 0.046 0.000 0.845 205 R HN 0.161 nan 8.270 nan 0.000 0.430 206 L N -0.433 120.813 121.223 0.039 0.000 2.416 206 L HA 0.298 4.640 4.340 0.003 0.000 0.216 206 L C 0.752 177.614 176.870 -0.014 0.000 1.098 206 L CA 0.276 55.129 54.840 0.021 0.000 0.840 206 L CB 0.086 42.171 42.059 0.043 0.000 0.981 206 L HN 0.532 nan 8.230 nan 0.000 0.462 207 G N 0.537 109.325 108.800 -0.021 0.000 2.777 207 G HA2 -0.231 3.731 3.960 0.003 0.000 0.686 207 G HA3 -0.231 3.731 3.960 0.003 0.000 0.686 207 G C 0.048 174.896 174.900 -0.087 0.000 1.177 207 G CA -0.283 44.782 45.100 -0.058 0.000 0.775 207 G HN -0.000 nan 8.290 nan 0.000 0.613 208 I N 2.392 122.894 120.570 -0.113 0.000 2.423 208 I HA 0.039 4.211 4.170 0.003 0.000 0.254 208 I C 2.540 178.586 176.117 -0.118 0.000 1.151 208 I CA 2.949 64.187 61.300 -0.102 0.000 1.421 208 I CB -0.546 37.410 38.000 -0.072 0.000 1.079 208 I HN 0.912 nan 8.210 nan 0.000 0.431 209 G N -0.184 108.465 108.800 -0.251 0.000 2.433 209 G HA2 -0.327 3.635 3.960 0.003 0.000 0.216 209 G HA3 -0.327 3.635 3.960 0.003 0.000 0.216 209 G C 1.757 176.642 174.900 -0.024 0.000 1.186 209 G CA 0.939 45.926 45.100 -0.188 0.000 0.779 209 G HN 0.275 nan 8.290 nan 0.000 0.543 210 K N 0.104 120.467 120.400 -0.061 0.000 2.217 210 K HA 0.119 4.441 4.320 0.003 0.000 0.202 210 K C 2.510 179.036 176.600 -0.123 0.000 1.051 210 K CA 0.472 56.730 56.287 -0.048 0.000 0.952 210 K CB -0.495 31.989 32.500 -0.027 0.000 0.736 210 K HN 0.175 nan 8.250 nan 0.000 0.453 211 V N 0.622 120.410 119.914 -0.210 0.000 2.343 211 V HA -0.258 3.864 4.120 0.003 0.000 0.247 211 V C 2.216 178.002 176.094 -0.513 0.000 1.051 211 V CA 1.536 63.504 62.300 -0.554 0.000 1.036 211 V CB -0.393 31.151 31.823 -0.466 0.000 0.654 211 V HN 0.332 nan 8.190 nan 0.000 0.451 212 M N -0.688 118.806 119.600 -0.176 0.000 2.200 212 M HA -0.097 4.385 4.480 0.003 0.000 0.265 212 M C 2.142 178.406 176.300 -0.060 0.000 1.066 212 M CA 1.412 56.660 55.300 -0.087 0.000 1.127 212 M CB -1.156 31.474 32.600 0.049 0.000 1.379 212 M HN 0.514 nan 8.290 nan 0.000 0.420 213 E N 0.555 120.739 120.200 -0.027 0.000 2.051 213 E HA -0.202 4.150 4.350 0.003 0.000 0.192 213 E C 1.694 178.301 176.600 0.011 0.000 0.991 213 E CA 1.303 57.705 56.400 0.002 0.000 0.799 213 E CB 0.110 29.820 29.700 0.017 0.000 0.748 213 E HN 0.560 nan 8.360 nan 0.000 0.449 214 E N -0.418 119.776 120.200 -0.011 0.000 2.107 214 E HA -0.105 4.247 4.350 0.003 0.000 0.191 214 E C 2.081 178.774 176.600 0.155 0.000 0.982 214 E CA 1.341 57.795 56.400 0.091 0.000 0.809 214 E CB 0.072 29.871 29.700 0.165 0.000 0.756 214 E HN 0.241 nan 8.360 nan 0.000 0.459 215 T N 1.559 116.121 114.554 0.013 0.000 2.674 215 T HA -0.108 4.244 4.350 0.003 0.000 0.265 215 T C 1.953 176.746 174.700 0.156 0.000 1.039 215 T CA 0.836 63.007 62.100 0.118 0.000 1.150 215 T CB -0.185 68.667 68.868 -0.026 0.000 0.864 215 T HN 0.082 nan 8.240 nan 0.000 0.427 216 L N 0.783 122.049 121.223 0.072 0.000 2.083 216 L HA -0.080 4.262 4.340 0.003 0.000 0.209 216 L C 2.868 179.785 176.870 0.079 0.000 1.083 216 L CA 1.039 55.916 54.840 0.061 0.000 0.752 216 L CB -0.590 41.476 42.059 0.011 0.000 0.899 216 L HN 0.291 nan 8.230 nan 0.000 0.433 217 S N -0.749 115.006 115.700 0.092 0.000 2.368 217 S HA -0.251 4.221 4.470 0.003 0.000 0.224 217 S C 2.068 176.739 174.600 0.119 0.000 1.029 217 S CA 1.038 59.289 58.200 0.086 0.000 0.988 217 S CB -0.334 62.917 63.200 0.084 0.000 0.838 217 S HN 0.485 nan 8.310 nan 0.000 0.462 218 Y N 1.468 121.797 120.300 0.049 0.000 2.224 218 Y HA 0.011 4.562 4.550 0.001 0.000 0.289 218 Y C 1.807 177.726 175.900 0.031 0.000 1.146 218 Y CA 1.752 59.882 58.100 0.048 0.000 1.182 218 Y CB -0.150 38.361 38.460 0.084 0.000 0.983 218 Y HN 0.263 nan 8.280 nan 0.000 0.524 219 L N -0.897 120.419 121.223 0.154 0.000 2.202 219 L HA -0.030 4.312 4.340 0.003 0.000 0.205 219 L C 1.570 178.433 176.870 -0.012 0.000 1.083 219 L CA 0.577 55.447 54.840 0.050 0.000 0.790 219 L CB -0.092 42.046 42.059 0.133 0.000 0.942 219 L HN 0.192 nan 8.230 nan 0.000 0.452 220 L N -1.089 120.136 121.223 0.005 0.000 2.693 220 L HA 0.230 4.572 4.340 0.003 0.000 0.235 220 L C 2.231 179.088 176.870 -0.021 0.000 1.127 220 L CA 0.022 54.854 54.840 -0.012 0.000 0.914 220 L CB -0.177 41.879 42.059 -0.006 0.000 1.193 220 L HN 0.141 nan 8.230 nan 0.000 0.502 221 G N 0.731 109.514 108.800 -0.028 0.000 2.511 221 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 221 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 221 G C 1.616 176.494 174.900 -0.037 0.000 1.218 221 G CA 0.374 45.457 45.100 -0.028 0.000 0.788 221 G HN 0.145 nan 8.290 nan 0.000 0.560 222 R N 0.894 121.361 120.500 -0.056 0.000 2.105 222 R HA 0.006 4.347 4.340 0.003 0.000 0.239 222 R C 0.704 176.982 176.300 -0.036 0.000 1.135 222 R CA 1.364 57.434 56.100 -0.049 0.000 0.967 222 R CB -0.644 29.617 30.300 -0.065 0.000 0.861 222 R HN 0.709 nan 8.270 nan 0.000 0.442 223 K N -1.318 119.061 120.400 -0.035 0.000 2.639 223 K HA 0.278 4.600 4.320 0.003 0.000 0.279 223 K C -1.186 175.400 176.600 -0.023 0.000 0.976 223 K CA -0.917 55.355 56.287 -0.025 0.000 0.861 223 K CB 1.253 33.740 32.500 -0.022 0.000 1.436 223 K HN -0.368 nan 8.250 nan 0.000 0.400 224 K N 2.348 122.737 120.400 -0.018 0.000 2.383 224 K HA 0.163 4.485 4.320 0.003 0.000 0.286 224 K C -0.329 176.262 176.600 -0.015 0.000 1.051 224 K CA 0.014 56.290 56.287 -0.019 0.000 0.974 224 K CB 0.616 33.104 32.500 -0.019 0.000 0.968 224 K HN 0.714 nan 8.250 nan 0.000 0.475 225 R N 2.085 122.574 120.500 -0.017 0.000 2.808 225 R HA 0.522 4.864 4.340 0.003 0.000 0.272 225 R C -2.963 173.322 176.300 -0.024 0.000 0.995 225 R CA -2.220 53.872 56.100 -0.014 0.000 0.917 225 R CB -0.183 30.110 30.300 -0.012 0.000 1.217 225 R HN 0.178 nan 8.270 nan 0.000 0.471 226 P HA 0.098 nan 4.420 nan 0.000 0.267 226 P C -0.692 176.600 177.300 -0.014 0.000 1.200 226 P CA 0.114 63.178 63.100 -0.059 0.000 0.772 226 P CB 0.459 32.076 31.700 -0.139 0.000 0.855 227 I N 2.317 122.903 120.570 0.026 0.000 2.406 227 I HA 0.270 4.442 4.170 0.003 0.000 0.290 227 I C 0.074 176.283 176.117 0.155 0.000 0.999 227 I CA -0.619 60.719 61.300 0.063 0.000 1.124 227 I CB 1.307 39.321 38.000 0.023 0.000 1.289 227 I HN 0.404 nan 8.210 nan 0.000 0.441 228 H N 6.521 125.650 119.070 0.099 0.000 2.541 228 H HA 0.476 5.033 4.556 0.003 0.000 0.316 228 H C -1.293 174.113 175.328 0.131 0.000 1.043 228 H CA -0.663 55.495 56.048 0.184 0.000 1.232 228 H CB 1.299 31.174 29.762 0.188 0.000 1.406 228 H HN 0.415 nan 8.280 nan 0.000 0.469 229 L N 4.764 125.883 121.223 -0.174 0.000 2.262 229 L HA 0.392 4.734 4.340 0.003 0.000 0.288 229 L C -0.643 176.162 176.870 -0.108 0.000 1.035 229 L CA 0.024 54.830 54.840 -0.058 0.000 0.820 229 L CB 1.126 43.159 42.059 -0.044 0.000 1.204 229 L HN 0.556 nan 8.230 nan 0.000 0.424 230 S N 5.398 121.104 115.700 0.010 0.000 2.423 230 S HA 0.451 4.923 4.470 0.003 0.000 0.317 230 S C -0.891 173.599 174.600 -0.183 0.000 1.065 230 S CA -0.394 57.759 58.200 -0.078 0.000 1.111 230 S CB -0.156 62.923 63.200 -0.201 0.000 0.968 230 S HN 0.444 nan 8.310 nan 0.000 0.474 231 F N 4.924 124.725 119.950 -0.248 0.000 2.361 231 F HA 0.375 4.904 4.527 0.003 0.000 0.364 231 F C -0.015 175.616 175.800 -0.283 0.000 1.117 231 F CA -1.180 56.689 58.000 -0.218 0.000 1.071 231 F CB 0.808 39.721 39.000 -0.145 0.000 1.188 231 F HN 0.425 nan 8.300 nan 0.000 0.464 232 D N 5.002 125.205 120.400 -0.328 0.000 2.313 232 D HA 0.094 4.736 4.640 0.003 0.000 0.239 232 D C 1.305 177.596 176.300 -0.015 0.000 1.142 232 D CA -0.131 53.745 54.000 -0.206 0.000 0.847 232 D CB 1.676 42.414 40.800 -0.103 0.000 1.082 232 D HN 0.456 nan 8.370 nan 0.000 0.480 233 V N 2.034 122.057 119.914 0.182 0.000 2.688 233 V HA -0.199 3.923 4.120 0.003 0.000 0.256 233 V C 1.301 177.504 176.094 0.182 0.000 1.084 233 V CA 1.910 64.379 62.300 0.282 0.000 1.103 233 V CB -0.722 31.227 31.823 0.210 0.000 0.688 233 V HN 0.560 nan 8.190 nan 0.000 0.480 234 D N 1.022 121.501 120.400 0.131 0.000 2.363 234 D HA 0.092 4.734 4.640 0.003 0.000 0.226 234 D C 1.902 178.254 176.300 0.086 0.000 1.020 234 D CA 0.910 54.994 54.000 0.140 0.000 0.892 234 D CB -0.312 40.604 40.800 0.194 0.000 0.900 234 D HN 0.448 nan 8.370 nan 0.000 0.531 235 G N 0.200 109.007 108.800 0.012 0.000 2.421 235 G HA2 0.019 3.981 3.960 0.003 0.000 0.217 235 G HA3 0.019 3.981 3.960 0.003 0.000 0.217 235 G C 0.851 175.755 174.900 0.006 0.000 1.143 235 G CA 0.003 45.063 45.100 -0.068 0.000 0.784 235 G HN 0.280 nan 8.290 nan 0.000 0.541 236 L N 0.491 121.768 121.223 0.090 0.000 2.439 236 L HA 0.254 4.596 4.340 0.003 0.000 0.261 236 L C 0.057 177.060 176.870 0.221 0.000 1.153 236 L CA -0.786 54.157 54.840 0.171 0.000 0.808 236 L CB 0.930 43.131 42.059 0.237 0.000 1.126 236 L HN 0.079 nan 8.230 nan 0.000 0.460 237 D N 2.121 122.712 120.400 0.319 0.000 2.443 237 D HA 0.018 4.660 4.640 0.003 0.000 0.239 237 D C -1.432 175.017 176.300 0.249 0.000 1.136 237 D CA -0.927 53.247 54.000 0.289 0.000 0.879 237 D CB 0.998 42.007 40.800 0.349 0.000 1.195 237 D HN 0.248 nan 8.370 nan 0.000 0.443 238 P HA -0.162 nan 4.420 nan 0.000 0.226 238 P C 0.742 178.042 177.300 0.001 0.000 1.146 238 P CA 0.771 63.919 63.100 0.080 0.000 0.773 238 P CB -0.058 31.675 31.700 0.056 0.000 0.772 239 S N -2.237 113.388 115.700 -0.125 0.000 2.561 239 S HA 0.004 4.476 4.470 0.003 0.000 0.225 239 S C 1.360 175.670 174.600 -0.483 0.000 0.977 239 S CA 0.379 58.367 58.200 -0.354 0.000 0.926 239 S CB -1.040 61.833 63.200 -0.545 0.000 0.769 239 S HN 0.043 nan 8.310 nan 0.000 0.533 240 F N 1.989 121.986 119.950 0.079 0.000 2.619 240 F HA 0.262 4.792 4.527 0.004 0.000 0.281 240 F C 1.352 177.220 175.800 0.114 0.000 1.065 240 F CA 0.402 58.467 58.000 0.109 0.000 1.304 240 F CB -0.006 39.108 39.000 0.190 0.000 1.059 240 F HN 0.261 nan 8.300 nan 0.000 0.648 241 T N -1.409 113.315 114.554 0.284 0.000 3.514 241 T HA 0.268 4.620 4.350 0.003 0.000 0.259 241 T C -1.988 172.794 174.700 0.136 0.000 1.466 241 T CA -1.658 60.563 62.100 0.201 0.000 1.562 241 T CB 0.563 69.563 68.868 0.219 0.000 0.924 241 T HN -0.114 nan 8.240 nan 0.000 0.678 242 P HA -0.000 nan 4.420 nan 0.000 0.218 242 P C 0.829 178.170 177.300 0.068 0.000 1.149 242 P CA 0.640 63.779 63.100 0.066 0.000 0.817 242 P CB -0.087 31.635 31.700 0.036 0.000 0.785 243 A N 0.074 122.936 122.820 0.070 0.000 3.026 243 A HA 0.355 4.677 4.320 0.003 0.000 0.272 243 A C 0.285 177.914 177.584 0.075 0.000 1.782 243 A CA 0.316 52.392 52.037 0.064 0.000 1.451 243 A CB -1.258 17.776 19.000 0.056 0.000 1.081 243 A HN 0.195 nan 8.150 nan 0.000 0.611 244 T N -0.737 113.865 114.554 0.081 0.000 2.923 244 T HA 0.495 4.847 4.350 0.003 0.000 0.311 244 T C 1.340 176.097 174.700 0.094 0.000 1.183 244 T CA 0.254 62.411 62.100 0.095 0.000 1.020 244 T CB 1.292 70.230 68.868 0.116 0.000 1.165 244 T HN 0.550 nan 8.240 nan 0.000 0.482 245 G N 1.439 110.300 108.800 0.102 0.000 2.442 245 G HA2 0.013 3.975 3.960 0.003 0.000 0.219 245 G HA3 0.013 3.975 3.960 0.003 0.000 0.219 245 G C 0.744 175.711 174.900 0.112 0.000 1.141 245 G CA 1.397 46.557 45.100 0.100 0.000 0.763 245 G HN 1.071 nan 8.290 nan 0.000 0.554 246 T N -0.590 114.046 114.554 0.137 0.000 3.410 246 T HA 0.541 4.893 4.350 0.003 0.000 0.328 246 T C -2.900 171.921 174.700 0.201 0.000 1.567 246 T CA -1.709 60.478 62.100 0.144 0.000 1.626 246 T CB 2.401 71.314 68.868 0.076 0.000 0.939 246 T HN 0.047 nan 8.240 nan 0.000 0.656 247 P HA 0.444 nan 4.420 nan 0.000 0.275 247 P C -0.723 176.644 177.300 0.112 0.000 1.227 247 P CA -0.381 62.796 63.100 0.128 0.000 0.781 247 P CB 1.553 33.309 31.700 0.093 0.000 0.906 248 V N 3.464 123.429 119.914 0.085 0.000 2.577 248 V HA 0.181 4.303 4.120 0.003 0.000 0.303 248 V C 0.733 176.848 176.094 0.036 0.000 1.042 248 V CA -0.972 61.354 62.300 0.045 0.000 0.872 248 V CB 1.929 33.742 31.823 -0.016 0.000 0.998 248 V HN 0.528 nan 8.190 nan 0.000 0.423 249 V N 1.869 121.801 119.914 0.030 0.000 3.237 249 V HA 0.739 4.861 4.120 0.003 0.000 0.305 249 V C 1.222 177.334 176.094 0.030 0.000 1.096 249 V CA 0.628 62.946 62.300 0.030 0.000 1.130 249 V CB 0.524 32.359 31.823 0.021 0.000 1.048 249 V HN 1.995 nan 8.190 nan 0.000 0.484 250 G N 1.322 110.147 108.800 0.042 0.000 2.198 250 G HA2 -0.030 3.932 3.960 0.003 0.000 0.257 250 G HA3 -0.030 3.932 3.960 0.003 0.000 0.257 250 G C 0.470 175.406 174.900 0.060 0.000 1.042 250 G CA 0.252 45.380 45.100 0.047 0.000 0.791 250 G HN 1.813 nan 8.290 nan 0.000 0.502 251 G N -1.188 107.664 108.800 0.087 0.000 2.543 251 G HA2 0.643 4.605 3.960 0.003 0.000 0.290 251 G HA3 0.643 4.605 3.960 0.003 0.000 0.290 251 G C 0.523 175.497 174.900 0.124 0.000 1.310 251 G CA -1.008 44.150 45.100 0.096 0.000 1.025 251 G HN 0.695 nan 8.290 nan 0.000 0.502 252 L N 0.659 121.943 121.223 0.101 0.000 2.456 252 L HA 0.228 4.570 4.340 0.003 0.000 0.272 252 L C 1.556 178.478 176.870 0.086 0.000 1.189 252 L CA -0.480 54.407 54.840 0.079 0.000 0.846 252 L CB 0.601 42.688 42.059 0.046 0.000 1.111 252 L HN 0.714 nan 8.230 nan 0.000 0.475 253 T N -1.218 113.351 114.554 0.025 0.000 2.788 253 T HA 0.019 4.371 4.350 0.003 0.000 0.287 253 T C 0.922 175.342 174.700 -0.466 0.000 1.007 253 T CA -0.187 61.824 62.100 -0.149 0.000 1.005 253 T CB 0.544 69.401 68.868 -0.019 0.000 1.012 253 T HN 0.507 nan 8.240 nan 0.000 0.530 254 Y N 1.348 120.889 120.300 -1.264 0.000 2.128 254 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 254 Y C 2.862 178.560 175.900 -0.336 0.000 1.154 254 Y CA 1.655 59.249 58.100 -0.844 0.000 1.149 254 Y CB -0.237 37.712 38.460 -0.852 0.000 0.976 254 Y HN 0.623 nan 8.280 nan 0.000 0.505 255 R N 0.157 120.604 120.500 -0.088 0.000 2.091 255 R HA -0.190 4.152 4.340 0.003 0.000 0.238 255 R C 2.162 178.439 176.300 -0.037 0.000 1.136 255 R CA 1.996 58.079 56.100 -0.030 0.000 0.959 255 R CB -0.321 29.992 30.300 0.022 0.000 0.856 255 R HN 0.513 nan 8.270 nan 0.000 0.437 256 E N -0.621 119.554 120.200 -0.042 0.000 2.150 256 E HA -0.103 4.249 4.350 0.003 0.000 0.193 256 E C 2.077 178.701 176.600 0.040 0.000 0.985 256 E CA 0.948 57.362 56.400 0.022 0.000 0.814 256 E CB -0.103 29.604 29.700 0.010 0.000 0.752 256 E HN 0.501 nan 8.360 nan 0.000 0.466 257 G N 1.337 110.114 108.800 -0.039 0.000 2.418 257 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 257 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 257 G C 1.569 176.424 174.900 -0.075 0.000 1.158 257 G CA 0.362 45.468 45.100 0.010 0.000 0.771 257 G HN 0.089 nan 8.290 nan 0.000 0.545 258 L N -1.119 119.993 121.223 -0.186 0.000 2.156 258 L HA 0.005 4.347 4.340 0.003 0.000 0.208 258 L C 2.555 179.381 176.870 -0.075 0.000 1.095 258 L CA 0.785 55.514 54.840 -0.184 0.000 0.770 258 L CB -0.371 41.555 42.059 -0.222 0.000 0.914 258 L HN 0.268 nan 8.230 nan 0.000 0.439 259 Y N 0.876 121.118 120.300 -0.096 0.000 2.200 259 Y HA -0.215 4.336 4.550 0.002 0.000 0.290 259 Y C 2.377 178.250 175.900 -0.046 0.000 1.137 259 Y CA 1.337 59.401 58.100 -0.061 0.000 1.163 259 Y CB -0.115 38.314 38.460 -0.052 0.000 0.988 259 Y HN -0.008 nan 8.280 nan 0.000 0.518 260 I N -0.308 120.243 120.570 -0.032 0.000 2.127 260 I HA -0.375 3.797 4.170 0.003 0.000 0.241 260 I C 2.418 178.462 176.117 -0.121 0.000 1.075 260 I CA 2.174 63.438 61.300 -0.060 0.000 1.334 260 I CB -0.807 37.235 38.000 0.071 0.000 1.040 260 I HN 0.356 nan 8.210 nan 0.000 0.405 261 T N -2.157 112.336 114.554 -0.101 0.000 2.904 261 T HA -0.108 4.244 4.350 0.003 0.000 0.267 261 T C 1.609 176.218 174.700 -0.151 0.000 1.059 261 T CA 0.972 62.991 62.100 -0.134 0.000 1.137 261 T CB -0.363 68.393 68.868 -0.187 0.000 0.879 261 T HN 0.396 nan 8.240 nan 0.000 0.467 262 E N 0.729 120.815 120.200 -0.189 0.000 2.152 262 E HA -0.086 4.266 4.350 0.003 0.000 0.192 262 E C 2.439 178.946 176.600 -0.155 0.000 0.983 262 E CA 0.822 57.129 56.400 -0.156 0.000 0.818 262 E CB 0.031 29.624 29.700 -0.177 0.000 0.758 262 E HN 0.466 nan 8.360 nan 0.000 0.467 263 E N 0.568 120.578 120.200 -0.316 0.000 2.107 263 E HA -0.093 4.259 4.350 0.003 0.000 0.191 263 E C 2.124 178.630 176.600 -0.157 0.000 0.982 263 E CA 0.591 56.818 56.400 -0.289 0.000 0.809 263 E CB -0.032 29.407 29.700 -0.435 0.000 0.756 263 E HN 0.337 nan 8.360 nan 0.000 0.459 264 I N 0.491 120.983 120.570 -0.130 0.000 2.315 264 I HA -0.278 3.894 4.170 0.003 0.000 0.248 264 I C 2.453 178.514 176.117 -0.093 0.000 1.117 264 I CA 0.928 62.171 61.300 -0.095 0.000 1.404 264 I CB -0.303 37.648 38.000 -0.081 0.000 1.071 264 I HN 0.068 nan 8.210 nan 0.000 0.419 265 Y N 2.267 122.458 120.300 -0.181 0.000 2.128 265 Y HA -0.258 4.294 4.550 0.003 0.000 0.284 265 Y C 2.289 178.118 175.900 -0.119 0.000 1.154 265 Y CA 1.642 59.640 58.100 -0.170 0.000 1.149 265 Y CB -0.268 38.086 38.460 -0.176 0.000 0.976 265 Y HN -0.033 nan 8.280 nan 0.000 0.505 266 K N -0.330 119.925 120.400 -0.241 0.000 2.442 266 K HA -0.105 4.217 4.320 0.003 0.000 0.198 266 K C 1.931 178.378 176.600 -0.254 0.000 1.042 266 K CA 1.367 57.480 56.287 -0.290 0.000 0.958 266 K CB -0.261 32.182 32.500 -0.095 0.000 0.766 266 K HN 0.593 nan 8.250 nan 0.000 0.474 267 T N -2.803 111.622 114.554 -0.214 0.000 2.985 267 T HA 0.011 4.363 4.350 0.003 0.000 0.266 267 T C 1.611 176.205 174.700 -0.178 0.000 1.076 267 T CA 0.818 62.827 62.100 -0.153 0.000 1.135 267 T CB -0.166 68.637 68.868 -0.108 0.000 0.890 267 T HN 0.316 nan 8.240 nan 0.000 0.480 268 G N 1.182 109.823 108.800 -0.265 0.000 2.155 268 G HA2 -0.224 3.738 3.960 0.003 0.000 0.257 268 G HA3 -0.224 3.738 3.960 0.003 0.000 0.257 268 G C 0.543 175.357 174.900 -0.142 0.000 0.983 268 G CA 0.512 45.465 45.100 -0.245 0.000 0.676 268 G HN 0.595 nan 8.290 nan 0.000 0.528 269 L N -0.613 120.538 121.223 -0.119 0.000 2.693 269 L HA 0.406 4.748 4.340 0.003 0.000 0.235 269 L C 1.160 177.995 176.870 -0.059 0.000 1.127 269 L CA -0.603 54.191 54.840 -0.076 0.000 0.914 269 L CB 0.305 42.329 42.059 -0.059 0.000 1.193 269 L HN 0.259 nan 8.230 nan 0.000 0.502 270 L N 0.795 121.974 121.223 -0.074 0.000 2.534 270 L HA -0.004 4.338 4.340 0.003 0.000 0.271 270 L C 1.119 177.976 176.870 -0.021 0.000 1.178 270 L CA 0.883 55.688 54.840 -0.058 0.000 0.907 270 L CB 0.891 42.877 42.059 -0.121 0.000 1.164 270 L HN 0.160 nan 8.230 nan 0.000 0.482 271 S N 1.892 117.608 115.700 0.027 0.000 2.589 271 S HA 0.542 5.014 4.470 0.003 0.000 0.235 271 S C 0.489 175.025 174.600 -0.108 0.000 1.051 271 S CA 0.142 58.346 58.200 0.007 0.000 0.978 271 S CB 0.454 63.679 63.200 0.042 0.000 0.929 271 S HN 0.862 nan 8.310 nan 0.000 0.523 272 G N 1.184 109.967 108.800 -0.028 0.000 2.753 272 G HA2 0.627 4.588 3.960 0.003 0.000 0.297 272 G HA3 0.627 4.588 3.960 0.003 0.000 0.297 272 G C -2.072 172.640 174.900 -0.313 0.000 1.430 272 G CA -0.611 44.385 45.100 -0.173 0.000 1.040 272 G HN 0.368 nan 8.290 nan 0.000 0.530 273 L N 0.931 122.016 121.223 -0.230 0.000 2.422 273 L HA 0.816 5.158 4.340 0.003 0.000 0.264 273 L C -1.693 175.115 176.870 -0.104 0.000 0.984 273 L CA -0.747 53.966 54.840 -0.210 0.000 0.819 273 L CB 2.535 44.537 42.059 -0.096 0.000 1.330 273 L HN 0.428 nan 8.230 nan 0.000 0.410 274 D N 4.959 125.311 120.400 -0.079 0.000 2.649 274 D HA 0.470 5.112 4.640 0.003 0.000 0.249 274 D C -0.938 175.360 176.300 -0.003 0.000 1.112 274 D CA 0.096 54.098 54.000 0.004 0.000 0.850 274 D CB 2.566 43.399 40.800 0.055 0.000 1.399 274 D HN 0.281 nan 8.370 nan 0.000 0.503 275 I N 3.178 123.748 120.570 0.000 0.000 2.428 275 I HA 0.194 4.366 4.170 0.003 0.000 0.279 275 I C -0.299 175.815 176.117 -0.005 0.000 1.040 275 I CA -0.362 60.936 61.300 -0.003 0.000 1.171 275 I CB 0.476 38.460 38.000 -0.026 0.000 1.312 275 I HN 0.133 nan 8.210 nan 0.000 0.470 276 M N 3.791 123.355 119.600 -0.059 0.000 2.762 276 M HA 0.505 4.987 4.480 0.003 0.000 0.306 276 M C 0.769 177.049 176.300 -0.035 0.000 1.223 276 M CA -0.516 54.726 55.300 -0.097 0.000 0.896 276 M CB 0.944 33.338 32.600 -0.344 0.000 1.684 276 M HN 0.343 nan 8.290 nan 0.000 0.491 277 E N -1.161 119.051 120.200 0.019 0.000 3.286 277 E HA -0.121 4.231 4.350 0.003 0.000 0.292 277 E C -0.844 175.804 176.600 0.081 0.000 0.928 277 E CA 0.314 56.759 56.400 0.075 0.000 0.982 277 E CB -2.269 27.485 29.700 0.090 0.000 1.500 277 E HN 0.516 nan 8.360 nan 0.000 0.441 278 V N 2.040 121.996 119.914 0.069 0.000 2.455 278 V HA 0.199 4.321 4.120 0.003 0.000 0.273 278 V C 0.757 176.889 176.094 0.062 0.000 1.045 278 V CA -0.168 62.173 62.300 0.069 0.000 0.976 278 V CB 1.221 33.080 31.823 0.060 0.000 0.993 278 V HN 0.138 nan 8.190 nan 0.000 0.475 279 N N 7.090 125.827 118.700 0.060 0.000 2.682 279 N HA 0.361 5.103 4.740 0.003 0.000 0.252 279 N C -2.076 173.460 175.510 0.043 0.000 1.081 279 N CA -1.947 51.132 53.050 0.048 0.000 0.844 279 N CB 2.424 40.938 38.487 0.046 0.000 1.167 279 N HN 0.166 nan 8.380 nan 0.000 0.523 280 P HA -0.099 nan 4.420 nan 0.000 0.216 280 P C 0.993 178.310 177.300 0.028 0.000 1.153 280 P CA 1.290 64.409 63.100 0.033 0.000 0.858 280 P CB 0.328 32.045 31.700 0.030 0.000 0.789 281 S N -0.908 114.806 115.700 0.024 0.000 2.493 281 S HA -0.077 4.395 4.470 0.003 0.000 0.243 281 S C 1.457 176.069 174.600 0.020 0.000 0.991 281 S CA 0.907 59.118 58.200 0.018 0.000 0.957 281 S CB -0.844 62.364 63.200 0.013 0.000 0.756 281 S HN 0.190 nan 8.310 nan 0.000 0.521 282 L N 0.826 122.065 121.223 0.026 0.000 2.667 282 L HA 0.285 4.627 4.340 0.003 0.000 0.232 282 L C 1.233 178.120 176.870 0.030 0.000 1.138 282 L CA -0.454 54.403 54.840 0.028 0.000 0.921 282 L CB -0.215 41.865 42.059 0.036 0.000 1.180 282 L HN 0.217 nan 8.230 nan 0.000 0.487 283 G N -0.253 108.564 108.800 0.028 0.000 2.467 283 G HA2 0.188 4.150 3.960 0.003 0.000 0.257 283 G HA3 0.188 4.150 3.960 0.003 0.000 0.257 283 G C 0.488 175.399 174.900 0.020 0.000 1.227 283 G CA -0.304 44.812 45.100 0.027 0.000 0.835 283 G HN -0.023 nan 8.290 nan 0.000 0.556 284 K N -0.304 120.106 120.400 0.016 0.000 2.137 284 K HA 0.108 4.430 4.320 0.003 0.000 0.202 284 K C 1.644 178.249 176.600 0.009 0.000 1.052 284 K CA 1.131 57.425 56.287 0.011 0.000 0.961 284 K CB -0.054 32.451 32.500 0.008 0.000 0.741 284 K HN 0.695 nan 8.250 nan 0.000 0.452 285 T N -3.316 111.243 114.554 0.008 0.000 2.916 285 T HA 0.388 4.740 4.350 0.003 0.000 0.292 285 T C -2.435 172.271 174.700 0.009 0.000 1.055 285 T CA -2.285 59.819 62.100 0.006 0.000 1.009 285 T CB 2.151 71.021 68.868 0.002 0.000 1.118 285 T HN -0.286 nan 8.240 nan 0.000 0.497 286 P HA -0.080 nan 4.420 nan 0.000 0.223 286 P C 1.328 178.635 177.300 0.011 0.000 1.144 286 P CA 0.587 63.694 63.100 0.011 0.000 0.783 286 P CB 0.209 31.914 31.700 0.008 0.000 0.771 287 E N 0.563 120.768 120.200 0.008 0.000 2.112 287 E HA -0.168 4.184 4.350 0.003 0.000 0.190 287 E C 1.602 178.210 176.600 0.013 0.000 0.979 287 E CA 1.101 57.505 56.400 0.007 0.000 0.814 287 E CB -0.210 29.491 29.700 0.000 0.000 0.762 287 E HN 0.324 nan 8.360 nan 0.000 0.460 288 E N 0.167 120.375 120.200 0.013 0.000 2.204 288 E HA -0.106 4.246 4.350 0.003 0.000 0.195 288 E C 2.157 178.777 176.600 0.033 0.000 0.990 288 E CA 0.912 57.324 56.400 0.020 0.000 0.821 288 E CB 0.222 29.933 29.700 0.017 0.000 0.750 288 E HN 0.124 nan 8.360 nan 0.000 0.477 289 V N 1.371 121.303 119.914 0.029 0.000 2.346 289 V HA -0.212 3.910 4.120 0.003 0.000 0.244 289 V C 2.696 178.812 176.094 0.038 0.000 1.037 289 V CA 2.157 64.477 62.300 0.034 0.000 1.029 289 V CB -0.781 31.058 31.823 0.027 0.000 0.663 289 V HN 0.451 nan 8.190 nan 0.000 0.454 290 T N -1.172 113.401 114.554 0.032 0.000 2.867 290 T HA -0.229 4.123 4.350 0.003 0.000 0.268 290 T C 1.965 176.693 174.700 0.046 0.000 1.057 290 T CA 1.372 63.492 62.100 0.033 0.000 1.136 290 T CB -0.334 68.548 68.868 0.023 0.000 0.874 290 T HN 0.362 nan 8.240 nan 0.000 0.466 291 R N 1.065 121.593 120.500 0.047 0.000 2.073 291 R HA -0.115 4.227 4.340 0.003 0.000 0.234 291 R C 2.434 178.796 176.300 0.104 0.000 1.134 291 R CA 2.013 58.152 56.100 0.065 0.000 0.952 291 R CB -0.846 29.485 30.300 0.051 0.000 0.850 291 R HN 0.439 nan 8.270 nan 0.000 0.433 292 T N 0.429 115.040 114.554 0.094 0.000 2.737 292 T HA -0.088 4.264 4.350 0.003 0.000 0.265 292 T C 1.872 176.629 174.700 0.095 0.000 1.038 292 T CA 1.419 63.586 62.100 0.111 0.000 1.144 292 T CB -0.164 68.759 68.868 0.092 0.000 0.866 292 T HN 0.037 nan 8.240 nan 0.000 0.434 293 V N 2.526 122.482 119.914 0.070 0.000 2.295 293 V HA -0.168 3.954 4.120 0.003 0.000 0.246 293 V C 2.431 178.558 176.094 0.056 0.000 1.049 293 V CA 1.520 63.852 62.300 0.054 0.000 1.024 293 V CB -0.652 31.196 31.823 0.041 0.000 0.648 293 V HN 0.421 nan 8.190 nan 0.000 0.447 294 N N 0.082 118.824 118.700 0.070 0.000 2.166 294 N HA -0.135 4.607 4.740 0.003 0.000 0.186 294 N C 1.892 177.477 175.510 0.125 0.000 1.019 294 N CA 1.903 55.001 53.050 0.081 0.000 0.856 294 N CB -0.596 37.938 38.487 0.078 0.000 0.993 294 N HN 0.461 nan 8.380 nan 0.000 0.426 295 T N 0.638 115.297 114.554 0.175 0.000 2.777 295 T HA 0.017 4.368 4.350 0.003 0.000 0.266 295 T C 1.965 176.682 174.700 0.028 0.000 1.040 295 T CA 1.181 63.425 62.100 0.239 0.000 1.141 295 T CB -0.295 68.772 68.868 0.331 0.000 0.868 295 T HN 0.316 nan 8.240 nan 0.000 0.444 296 A N 1.050 123.878 122.820 0.014 0.000 1.902 296 A HA -0.060 4.262 4.320 0.003 0.000 0.217 296 A C 2.561 180.086 177.584 -0.097 0.000 1.181 296 A CA 1.372 53.367 52.037 -0.071 0.000 0.623 296 A CB -1.025 17.966 19.000 -0.016 0.000 0.818 296 A HN 0.353 nan 8.150 nan 0.000 0.443 297 V N -0.223 119.670 119.914 -0.035 0.000 2.358 297 V HA -0.220 3.902 4.120 0.003 0.000 0.246 297 V C 3.038 179.101 176.094 -0.052 0.000 1.047 297 V CA 1.824 64.106 62.300 -0.030 0.000 1.035 297 V CB -1.182 30.641 31.823 0.001 0.000 0.658 297 V HN 0.619 nan 8.190 nan 0.000 0.452 298 A N -0.140 122.653 122.820 -0.046 0.000 1.902 298 A HA -0.190 4.132 4.320 0.003 0.000 0.217 298 A C 2.106 179.577 177.584 -0.188 0.000 1.181 298 A CA 1.928 53.919 52.037 -0.076 0.000 0.623 298 A CB -0.529 18.464 19.000 -0.011 0.000 0.818 298 A HN 0.428 nan 8.150 nan 0.000 0.443 299 I N -0.078 120.326 120.570 -0.277 0.000 2.252 299 I HA -0.170 4.002 4.170 0.003 0.000 0.245 299 I C 2.569 178.491 176.117 -0.325 0.000 1.102 299 I CA 1.994 63.054 61.300 -0.400 0.000 1.385 299 I CB -0.628 36.968 38.000 -0.673 0.000 1.064 299 I HN 0.268 nan 8.210 nan 0.000 0.414 300 T N 0.615 115.031 114.554 -0.230 0.000 2.746 300 T HA -0.126 4.225 4.350 0.003 0.000 0.267 300 T C 1.995 176.705 174.700 0.017 0.000 1.039 300 T CA 1.267 63.310 62.100 -0.095 0.000 1.142 300 T CB -0.357 68.509 68.868 -0.002 0.000 0.866 300 T HN 0.231 nan 8.240 nan 0.000 0.444 301 L N 0.782 122.000 121.223 -0.009 0.000 2.083 301 L HA -0.065 4.277 4.340 0.003 0.000 0.209 301 L C 3.039 179.857 176.870 -0.086 0.000 1.083 301 L CA 1.138 55.987 54.840 0.015 0.000 0.752 301 L CB -0.716 41.327 42.059 -0.026 0.000 0.899 301 L HN 0.251 nan 8.230 nan 0.000 0.433 302 A N -1.003 121.717 122.820 -0.167 0.000 2.015 302 A HA -0.195 4.127 4.320 0.003 0.000 0.219 302 A C 2.332 179.741 177.584 -0.291 0.000 1.163 302 A CA 1.486 53.385 52.037 -0.231 0.000 0.646 302 A CB -0.999 17.871 19.000 -0.217 0.000 0.806 302 A HN 0.535 nan 8.150 nan 0.000 0.448 303 C N -1.942 117.164 119.300 -0.323 0.000 2.432 303 C HA 0.036 4.498 4.460 0.003 0.000 0.282 303 C C 1.196 175.782 174.990 -0.674 0.000 1.388 303 C CA 0.401 59.120 59.018 -0.499 0.000 1.777 303 C CB -1.545 25.785 27.740 -0.684 0.000 1.882 303 C HN 0.584 nan 8.230 nan 0.000 0.520 304 F N -0.076 119.782 119.950 -0.153 0.000 2.772 304 F HA 0.425 4.954 4.527 0.004 0.000 0.302 304 F C 1.526 177.033 175.800 -0.487 0.000 1.136 304 F CA 0.557 58.474 58.000 -0.138 0.000 1.322 304 F CB -0.196 38.758 39.000 -0.077 0.000 0.967 304 F HN 0.232 nan 8.300 nan 0.000 0.513 305 G N -0.037 108.065 108.800 -1.164 0.000 2.253 305 G HA2 -0.213 3.749 3.960 0.003 0.000 0.209 305 G HA3 -0.213 3.749 3.960 0.003 0.000 0.209 305 G C -0.043 174.479 174.900 -0.631 0.000 0.997 305 G CA -0.424 43.813 45.100 -1.438 0.000 0.640 305 G HN 0.176 nan 8.290 nan 0.000 0.496 306 L N 2.083 123.083 121.223 -0.370 0.000 2.597 306 L HA 0.613 4.955 4.340 0.003 0.000 0.271 306 L C 0.481 177.233 176.870 -0.196 0.000 1.157 306 L CA 1.121 55.836 54.840 -0.208 0.000 0.928 306 L CB -0.030 41.950 42.059 -0.132 0.000 1.216 306 L HN 0.752 nan 8.230 nan 0.000 0.481 307 A N 5.853 128.588 122.820 -0.141 0.000 2.330 307 A HA 0.512 4.834 4.320 0.003 0.000 0.327 307 A C 1.012 178.569 177.584 -0.045 0.000 1.155 307 A CA -0.682 51.301 52.037 -0.090 0.000 0.803 307 A CB 0.943 19.905 19.000 -0.063 0.000 1.208 307 A HN 0.849 nan 8.150 nan 0.000 0.477 308 R N 0.676 121.161 120.500 -0.024 0.000 2.152 308 R HA -0.141 4.201 4.340 0.003 0.000 0.232 308 R C 1.514 177.818 176.300 0.006 0.000 1.117 308 R CA 1.800 57.900 56.100 -0.000 0.000 0.981 308 R CB 0.038 30.349 30.300 0.018 0.000 0.870 308 R HN 0.960 nan 8.270 nan 0.000 0.451 309 E N -0.131 120.073 120.200 0.008 0.000 2.427 309 E HA 0.066 4.418 4.350 0.003 0.000 0.196 309 E C 0.573 177.177 176.600 0.007 0.000 1.028 309 E CA 0.480 56.888 56.400 0.012 0.000 0.864 309 E CB 0.287 30.000 29.700 0.021 0.000 0.813 309 E HN 0.224 nan 8.360 nan 0.000 0.514 310 G N -0.114 108.684 108.800 -0.003 0.000 2.440 310 G HA2 -0.030 3.932 3.960 0.003 0.000 0.684 310 G HA3 -0.030 3.932 3.960 0.003 0.000 0.684 310 G C -1.567 173.328 174.900 -0.008 0.000 1.309 310 G CA -0.543 44.554 45.100 -0.005 0.000 0.931 310 G HN 0.214 nan 8.290 nan 0.000 0.612 311 N N -0.486 118.210 118.700 -0.007 0.000 2.331 311 N HA 0.774 5.516 4.740 0.003 0.000 0.280 311 N C -0.808 174.717 175.510 0.026 0.000 1.155 311 N CA -0.659 52.375 53.050 -0.027 0.000 0.822 311 N CB 2.028 40.488 38.487 -0.044 0.000 1.619 311 N HN 1.133 nan 8.380 nan 0.000 0.476 312 H N -1.495 117.563 119.070 -0.020 0.000 3.079 312 H HA 0.577 5.135 4.556 0.003 0.000 0.356 312 H C -1.521 173.902 175.328 0.159 0.000 1.221 312 H CA -0.985 55.074 56.048 0.017 0.000 1.185 312 H CB 0.971 30.587 29.762 -0.242 0.000 1.882 312 H HN 0.019 nan 8.280 nan 0.000 0.543 313 K N 1.912 122.549 120.400 0.394 0.000 2.090 313 K HA 0.281 4.603 4.320 0.003 0.000 0.249 313 K C -2.376 174.409 176.600 0.308 0.000 0.995 313 K CA -2.707 53.716 56.287 0.227 0.000 0.914 313 K CB 0.672 33.263 32.500 0.152 0.000 1.057 313 K HN 0.633 nan 8.250 nan 0.000 0.462 314 P HA 0.085 nan 4.420 nan 0.000 0.252 314 P C -0.525 176.810 177.300 0.059 0.000 1.694 314 P CA 0.282 63.461 63.100 0.132 0.000 1.163 314 P CB -0.682 31.061 31.700 0.072 0.000 1.934 315 I N -2.036 118.547 120.570 0.023 0.000 2.841 315 I HA 0.471 4.643 4.170 0.003 0.000 0.298 315 I C -1.067 174.903 176.117 -0.245 0.000 1.304 315 I CA -1.387 59.817 61.300 -0.159 0.000 1.019 315 I CB 2.427 40.248 38.000 -0.299 0.000 1.282 315 I HN -0.223 nan 8.210 nan 0.000 0.432 316 D N 3.401 123.695 120.400 -0.177 0.000 2.358 316 D HA 0.180 4.822 4.640 0.003 0.000 0.258 316 D C 0.001 176.180 176.300 -0.201 0.000 1.223 316 D CA 0.442 54.378 54.000 -0.107 0.000 0.886 316 D CB 0.504 41.275 40.800 -0.050 0.000 1.120 316 D HN 0.529 nan 8.370 nan 0.000 0.482 317 Y N 2.560 122.841 120.300 -0.032 0.000 2.523 317 Y HA 0.202 4.755 4.550 0.003 0.000 0.279 317 Y C 0.763 176.645 175.900 -0.029 0.000 1.139 317 Y CA 0.123 58.203 58.100 -0.034 0.000 1.296 317 Y CB 0.391 38.813 38.460 -0.063 0.000 1.045 317 Y HN 0.236 nan 8.280 nan 0.000 0.538 318 L N 0.000 121.277 121.223 0.090 0.000 2.949 318 L HA 0.000 4.342 4.340 0.003 0.000 0.249 318 L CA 0.000 54.869 54.840 0.048 0.000 0.813 318 L CB 0.000 42.082 42.059 0.039 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502