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 3f80_1_A 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 0.000 176.301 176.300 0.002 0.000 0.893 6 R CA 0.000 56.179 56.100 0.131 0.000 0.921 6 R CB 0.000 30.462 30.300 0.271 0.000 0.687 7 T N 2.470 117.025 114.554 0.002 0.000 2.770 7 T HA 0.568 4.931 4.350 0.021 0.000 0.297 7 T C 0.104 174.752 174.700 -0.086 0.000 0.997 7 T CA -0.410 61.666 62.100 -0.040 0.000 0.949 7 T CB 0.197 69.066 68.868 0.002 0.000 0.941 7 T HN 0.214 nan 8.240 nan 0.000 0.457 8 I N 1.417 121.883 120.570 -0.173 0.000 2.648 8 I HA 0.701 4.883 4.170 0.021 0.000 0.304 8 I C 0.697 176.768 176.117 -0.077 0.000 1.009 8 I CA -1.191 59.973 61.300 -0.226 0.000 1.114 8 I CB 1.925 39.616 38.000 -0.515 0.000 1.293 8 I HN 0.682 nan 8.210 nan 0.000 0.449 9 G N 5.373 114.131 108.800 -0.071 0.000 2.938 9 G HA2 0.617 4.589 3.960 0.021 0.000 0.308 9 G HA3 0.617 4.589 3.960 0.021 0.000 0.308 9 G C -0.850 174.010 174.900 -0.068 0.000 1.422 9 G CA -0.272 44.811 45.100 -0.029 0.000 1.071 9 G HN 0.276 nan 8.290 nan 0.000 0.530 10 I N 3.000 123.610 120.570 0.066 0.000 2.441 10 I HA 0.357 4.539 4.170 0.021 0.000 0.287 10 I C 0.461 176.622 176.117 0.074 0.000 1.049 10 I CA -0.616 60.708 61.300 0.041 0.000 1.381 10 I CB 1.148 39.168 38.000 0.035 0.000 1.409 10 I HN 0.443 nan 8.210 nan 0.000 0.523 11 I N 3.204 123.789 120.570 0.024 0.000 2.534 11 I HA 0.623 4.805 4.170 0.021 0.000 0.286 11 I C 0.115 176.258 176.117 0.043 0.000 1.094 11 I CA -0.810 60.508 61.300 0.030 0.000 1.055 11 I CB 1.582 39.569 38.000 -0.023 0.000 1.225 11 I HN 0.573 nan 8.210 nan 0.000 0.435 12 G N 4.060 112.885 108.800 0.042 0.000 2.390 12 G HA2 0.586 4.559 3.960 0.021 0.000 0.270 12 G HA3 0.586 4.559 3.960 0.021 0.000 0.270 12 G C -0.131 174.824 174.900 0.093 0.000 1.211 12 G CA -0.472 44.664 45.100 0.060 0.000 0.842 12 G HN 0.978 nan 8.290 nan 0.000 0.519 13 A N 4.417 127.351 122.820 0.190 0.000 3.105 13 A HA 0.602 4.934 4.320 0.021 0.000 0.336 13 A C -2.240 175.628 177.584 0.473 0.000 1.042 13 A CA -1.271 51.014 52.037 0.413 0.000 0.851 13 A CB 1.051 20.270 19.000 0.365 0.000 1.068 13 A HN 0.479 nan 8.150 nan 0.000 0.477 14 P HA 0.218 nan 4.420 nan 0.000 0.256 14 P C -1.019 176.571 177.300 0.483 0.000 1.688 14 P CA 0.416 63.720 63.100 0.340 0.000 1.162 14 P CB -0.477 31.352 31.700 0.215 0.000 1.870 15 F N 2.579 122.622 119.950 0.156 0.000 2.569 15 F HA 0.394 4.933 4.527 0.020 0.000 0.312 15 F C 0.667 176.453 175.800 -0.024 0.000 1.109 15 F CA -0.443 57.538 58.000 -0.033 0.000 0.919 15 F CB 2.287 41.049 39.000 -0.397 0.000 1.211 15 F HN 0.100 nan 8.300 nan 0.000 0.446 16 S N 2.412 117.629 115.700 -0.806 0.000 2.679 16 S HA 0.165 4.647 4.470 0.021 0.000 0.258 16 S C 0.936 175.145 174.600 -0.652 0.000 1.068 16 S CA -0.338 57.547 58.200 -0.524 0.000 1.115 16 S CB -0.013 63.020 63.200 -0.279 0.000 1.078 16 S HN 0.529 nan 8.310 nan 0.000 0.603 17 K N 1.959 121.653 120.400 -1.177 0.000 2.633 17 K HA 0.133 4.465 4.320 0.021 0.000 0.193 17 K C 1.493 177.976 176.600 -0.195 0.000 1.033 17 K CA 0.767 56.698 56.287 -0.593 0.000 0.980 17 K CB -0.755 31.474 32.500 -0.452 0.000 0.800 17 K HN 0.609 nan 8.250 nan 0.000 0.493 18 G N 0.801 109.531 108.800 -0.117 0.000 2.880 18 G HA2 -0.070 3.903 3.960 0.021 0.000 0.209 18 G HA3 -0.070 3.903 3.960 0.021 0.000 0.209 18 G C 0.357 175.147 174.900 -0.185 0.000 1.157 18 G CA 0.130 45.266 45.100 0.060 0.000 0.779 18 G HN 0.386 nan 8.290 nan 0.000 0.539 19 Q N -2.131 117.479 119.800 -0.317 0.000 2.648 19 Q HA 0.522 4.875 4.340 0.021 0.000 0.300 19 Q C -2.686 173.174 176.000 -0.233 0.000 0.954 19 Q CA -1.475 54.061 55.803 -0.444 0.000 0.757 19 Q CB 1.182 29.363 28.738 -0.928 0.000 1.482 19 Q HN -0.129 nan 8.270 nan 0.000 0.437 20 P HA -0.007 nan 4.420 nan 0.000 0.215 20 P C -0.734 176.518 177.300 -0.080 0.000 1.157 20 P CA 0.911 63.955 63.100 -0.093 0.000 0.859 20 P CB 0.196 31.865 31.700 -0.052 0.000 0.786 21 R N 0.009 120.468 120.500 -0.068 0.000 2.401 21 R HA 0.350 4.702 4.340 0.021 0.000 0.299 21 R C 1.682 177.947 176.300 -0.058 0.000 1.064 21 R CA 0.517 56.591 56.100 -0.044 0.000 1.000 21 R CB -0.690 29.601 30.300 -0.015 0.000 0.973 21 R HN 0.089 nan 8.270 nan 0.000 0.438 22 G N 1.841 110.612 108.800 -0.048 0.000 2.464 22 G HA2 -0.140 3.833 3.960 0.021 0.000 0.217 22 G HA3 -0.140 3.833 3.960 0.021 0.000 0.217 22 G C 1.348 176.228 174.900 -0.033 0.000 1.138 22 G CA 0.375 45.443 45.100 -0.054 0.000 0.793 22 G HN 0.701 nan 8.290 nan 0.000 0.539 23 G N 0.419 109.211 108.800 -0.012 0.000 2.501 23 G HA2 -0.141 3.831 3.960 0.021 0.000 0.220 23 G HA3 -0.141 3.831 3.960 0.021 0.000 0.220 23 G C 1.627 176.535 174.900 0.013 0.000 1.114 23 G CA 0.845 45.947 45.100 0.004 0.000 0.757 23 G HN 0.344 nan 8.290 nan 0.000 0.559 24 V N 1.298 121.216 119.914 0.007 0.000 2.720 24 V HA -0.131 4.002 4.120 0.021 0.000 0.256 24 V C 2.563 178.680 176.094 0.038 0.000 1.082 24 V CA 2.453 64.769 62.300 0.026 0.000 1.101 24 V CB -0.214 31.624 31.823 0.024 0.000 0.693 24 V HN 0.653 nan 8.190 nan 0.000 0.479 25 E N -0.338 119.876 120.200 0.022 0.000 2.478 25 E HA -0.107 4.255 4.350 0.021 0.000 0.198 25 E C 1.606 178.249 176.600 0.072 0.000 1.046 25 E CA 0.671 57.107 56.400 0.059 0.000 0.870 25 E CB -0.317 29.408 29.700 0.041 0.000 0.818 25 E HN 0.548 nan 8.360 nan 0.000 0.527 26 E N 0.501 120.732 120.200 0.051 0.000 2.479 26 E HA 0.115 4.477 4.350 0.021 0.000 0.193 26 E C 1.835 178.466 176.600 0.051 0.000 1.049 26 E CA 0.575 57.004 56.400 0.048 0.000 0.870 26 E CB 0.092 29.813 29.700 0.035 0.000 0.944 26 E HN 0.428 nan 8.360 nan 0.000 0.492 27 G N 2.873 111.709 108.800 0.060 0.000 2.491 27 G HA2 -0.246 3.726 3.960 0.021 0.000 0.218 27 G HA3 -0.246 3.726 3.960 0.021 0.000 0.218 27 G C -0.777 174.156 174.900 0.055 0.000 1.180 27 G CA 0.605 45.741 45.100 0.059 0.000 0.774 27 G HN 0.295 nan 8.290 nan 0.000 0.562 28 P HA -0.063 nan 4.420 nan 0.000 0.215 28 P C 2.100 179.424 177.300 0.040 0.000 1.153 28 P CA 1.917 65.050 63.100 0.056 0.000 0.853 28 P CB -0.253 31.488 31.700 0.068 0.000 0.788 29 T N -0.162 114.416 114.554 0.040 0.000 2.622 29 T HA -0.146 4.216 4.350 0.021 0.000 0.266 29 T C 1.807 176.522 174.700 0.026 0.000 1.047 29 T CA 2.105 64.222 62.100 0.030 0.000 1.159 29 T CB -1.249 67.637 68.868 0.030 0.000 0.863 29 T HN 0.031 nan 8.240 nan 0.000 0.422 30 V N 0.270 120.201 119.914 0.029 0.000 2.626 30 V HA -0.004 4.129 4.120 0.021 0.000 0.252 30 V C 2.263 178.372 176.094 0.025 0.000 1.067 30 V CA 1.347 63.663 62.300 0.027 0.000 1.081 30 V CB -1.166 30.675 31.823 0.031 0.000 0.686 30 V HN 0.409 nan 8.190 nan 0.000 0.468 31 L N -0.553 120.686 121.223 0.026 0.000 2.072 31 L HA -0.004 4.348 4.340 0.021 0.000 0.205 31 L C 3.110 179.989 176.870 0.016 0.000 1.079 31 L CA 1.661 56.514 54.840 0.021 0.000 0.752 31 L CB -0.579 41.493 42.059 0.022 0.000 0.906 31 L HN 0.174 nan 8.230 nan 0.000 0.436 32 R N 0.386 120.896 120.500 0.016 0.000 2.096 32 R HA -0.149 4.204 4.340 0.021 0.000 0.235 32 R C 2.221 178.526 176.300 0.008 0.000 1.127 32 R CA 1.228 57.334 56.100 0.010 0.000 0.968 32 R CB -0.137 30.169 30.300 0.011 0.000 0.861 32 R HN 0.318 nan 8.270 nan 0.000 0.440 33 K N -0.046 120.361 120.400 0.012 0.000 2.283 33 K HA -0.029 4.303 4.320 0.021 0.000 0.202 33 K C 1.678 178.285 176.600 0.011 0.000 1.048 33 K CA 0.997 57.290 56.287 0.011 0.000 0.948 33 K CB 0.108 32.616 32.500 0.013 0.000 0.742 33 K HN 0.119 nan 8.250 nan 0.000 0.458 34 A N 0.408 123.236 122.820 0.013 0.000 2.238 34 A HA 0.163 4.495 4.320 0.021 0.000 0.208 34 A C 1.309 178.899 177.584 0.009 0.000 1.177 34 A CA 0.785 52.830 52.037 0.013 0.000 0.804 34 A CB -0.317 18.693 19.000 0.017 0.000 0.823 34 A HN 0.377 nan 8.150 nan 0.000 0.482 35 G N -1.292 107.511 108.800 0.005 0.000 2.132 35 G HA2 -0.232 3.740 3.960 0.021 0.000 0.228 35 G HA3 -0.232 3.740 3.960 0.021 0.000 0.228 35 G C 0.691 175.589 174.900 -0.003 0.000 1.000 35 G CA 0.498 45.599 45.100 0.000 0.000 0.693 35 G HN 0.850 nan 8.290 nan 0.000 0.515 36 L N 0.115 121.337 121.223 -0.002 0.000 2.013 36 L HA 0.038 4.391 4.340 0.021 0.000 0.212 36 L C 2.721 179.581 176.870 -0.017 0.000 1.073 36 L CA 2.746 57.583 54.840 -0.005 0.000 0.753 36 L CB -0.475 41.584 42.059 0.000 0.000 0.890 36 L HN 0.447 nan 8.230 nan 0.000 0.432 37 L N -1.013 120.198 121.223 -0.020 0.000 2.056 37 L HA -0.195 4.157 4.340 0.021 0.000 0.207 37 L C 2.521 179.371 176.870 -0.034 0.000 1.078 37 L CA 1.235 56.055 54.840 -0.033 0.000 0.749 37 L CB -0.559 41.484 42.059 -0.028 0.000 0.901 37 L HN 0.254 nan 8.230 nan 0.000 0.433 38 E N 0.013 120.200 120.200 -0.022 0.000 2.077 38 E HA -0.172 4.191 4.350 0.021 0.000 0.193 38 E C 2.142 178.730 176.600 -0.019 0.000 0.989 38 E CA 0.872 57.260 56.400 -0.020 0.000 0.800 38 E CB -0.098 29.594 29.700 -0.012 0.000 0.746 38 E HN 0.211 nan 8.360 nan 0.000 0.452 39 K N 0.438 120.828 120.400 -0.017 0.000 2.057 39 K HA -0.064 4.268 4.320 0.021 0.000 0.207 39 K C 2.229 178.816 176.600 -0.023 0.000 1.049 39 K CA 0.847 57.126 56.287 -0.015 0.000 0.931 39 K CB -0.497 31.997 32.500 -0.009 0.000 0.714 39 K HN 0.222 nan 8.250 nan 0.000 0.440 40 L N 1.064 122.266 121.223 -0.035 0.000 2.017 40 L HA -0.176 4.176 4.340 0.021 0.000 0.208 40 L C 2.427 179.261 176.870 -0.059 0.000 1.073 40 L CA 1.416 56.221 54.840 -0.058 0.000 0.745 40 L CB -0.411 41.581 42.059 -0.111 0.000 0.894 40 L HN 0.175 nan 8.230 nan 0.000 0.432 41 K N 0.080 120.449 120.400 -0.052 0.000 2.209 41 K HA -0.185 4.147 4.320 0.021 0.000 0.204 41 K C 1.837 178.421 176.600 -0.027 0.000 1.048 41 K CA 1.168 57.429 56.287 -0.042 0.000 0.940 41 K CB -0.104 32.374 32.500 -0.037 0.000 0.729 41 K HN 0.396 nan 8.250 nan 0.000 0.451 42 E N 0.727 120.915 120.200 -0.021 0.000 2.333 42 E HA -0.130 4.233 4.350 0.021 0.000 0.198 42 E C 0.566 177.161 176.600 -0.008 0.000 1.007 42 E CA 0.765 57.159 56.400 -0.010 0.000 0.845 42 E CB 0.160 29.856 29.700 -0.007 0.000 0.766 42 E HN 0.383 nan 8.360 nan 0.000 0.507 43 Q N 0.079 119.868 119.800 -0.018 0.000 2.364 43 Q HA 0.104 4.456 4.340 0.021 0.000 0.204 43 Q C 0.040 176.032 176.000 -0.013 0.000 1.002 43 Q CA -0.451 55.340 55.803 -0.019 0.000 1.012 43 Q CB 0.476 29.194 28.738 -0.032 0.000 1.188 43 Q HN 0.019 nan 8.270 nan 0.000 0.522 44 E N -0.684 119.512 120.200 -0.007 0.000 2.528 44 E HA 0.112 4.475 4.350 0.021 0.000 0.237 44 E C -0.921 175.679 176.600 -0.000 0.000 1.408 44 E CA -0.059 56.344 56.400 0.005 0.000 1.571 44 E CB -0.542 29.171 29.700 0.023 0.000 1.395 44 E HN 0.210 nan 8.360 nan 0.000 0.438 45 C N 1.402 120.686 119.300 -0.027 0.000 2.329 45 C HA 0.336 4.809 4.460 0.021 0.000 0.329 45 C C -0.081 174.869 174.990 -0.066 0.000 1.275 45 C CA -1.117 57.864 59.018 -0.061 0.000 1.726 45 C CB 0.472 28.139 27.740 -0.121 0.000 2.291 45 C HN 0.483 nan 8.230 nan 0.000 0.514 46 D N 2.826 123.186 120.400 -0.066 0.000 2.428 46 D HA 0.344 4.996 4.640 0.021 0.000 0.221 46 D C -0.695 175.559 176.300 -0.077 0.000 1.123 46 D CA 0.151 54.119 54.000 -0.053 0.000 0.869 46 D CB 1.039 41.821 40.800 -0.030 0.000 1.032 46 D HN 0.317 nan 8.370 nan 0.000 0.506 47 V N 4.619 124.487 119.914 -0.076 0.000 2.483 47 V HA 0.414 4.546 4.120 0.021 0.000 0.295 47 V C 0.193 176.261 176.094 -0.042 0.000 1.035 47 V CA -0.677 61.575 62.300 -0.080 0.000 0.896 47 V CB 1.850 33.615 31.823 -0.097 0.000 0.986 47 V HN 0.321 nan 8.190 nan 0.000 0.447 48 K N 2.564 122.963 120.400 -0.001 0.000 2.545 48 K HA 0.368 4.700 4.320 0.021 0.000 0.252 48 K C -1.121 175.522 176.600 0.072 0.000 0.948 48 K CA -0.599 55.686 56.287 -0.003 0.000 0.827 48 K CB 2.032 34.526 32.500 -0.010 0.000 1.128 48 K HN 0.680 nan 8.250 nan 0.000 0.429 49 D N 2.301 122.698 120.400 -0.006 0.000 2.316 49 D HA 0.078 4.730 4.640 0.021 0.000 0.245 49 D C -0.041 176.269 176.300 0.016 0.000 1.171 49 D CA -0.154 53.874 54.000 0.046 0.000 0.856 49 D CB 0.527 41.325 40.800 -0.004 0.000 1.090 49 D HN 0.354 nan 8.370 nan 0.000 0.476 50 Y N 2.368 122.643 120.300 -0.041 0.000 2.462 50 Y HA 0.254 4.816 4.550 0.021 0.000 0.293 50 Y C 1.682 177.553 175.900 -0.049 0.000 1.195 50 Y CA 0.442 58.517 58.100 -0.042 0.000 1.276 50 Y CB -0.086 38.350 38.460 -0.038 0.000 1.082 50 Y HN 0.649 nan 8.280 nan 0.000 0.514 51 G N 0.235 109.078 108.800 0.072 0.000 2.782 51 G HA2 -0.225 3.747 3.960 0.021 0.000 0.228 51 G HA3 -0.225 3.747 3.960 0.021 0.000 0.228 51 G C -1.120 173.783 174.900 0.005 0.000 1.372 51 G CA -0.729 44.381 45.100 0.017 0.000 0.862 51 G HN 0.122 nan 8.290 nan 0.000 0.547 52 D N 0.366 120.749 120.400 -0.028 0.000 2.249 52 D HA 0.461 5.113 4.640 0.021 0.000 0.246 52 D C 0.930 177.139 176.300 -0.151 0.000 1.114 52 D CA -0.185 53.781 54.000 -0.056 0.000 0.854 52 D CB 1.241 42.021 40.800 -0.034 0.000 1.132 52 D HN 0.487 nan 8.370 nan 0.000 0.461 53 L N 4.478 125.539 121.223 -0.270 0.000 2.455 53 L HA 0.163 4.515 4.340 0.021 0.000 0.272 53 L C -1.768 174.679 176.870 -0.705 0.000 1.174 53 L CA -1.221 53.303 54.840 -0.525 0.000 0.869 53 L CB 0.210 41.804 42.059 -0.776 0.000 1.130 53 L HN 0.124 nan 8.230 nan 0.000 0.474 54 P HA 0.152 nan 4.420 nan 0.000 0.288 54 P C -0.969 176.148 177.300 -0.304 0.000 1.363 54 P CA -0.350 62.568 63.100 -0.304 0.000 0.837 54 P CB 0.321 31.928 31.700 -0.154 0.000 0.981 55 F N 2.714 122.685 119.950 0.036 0.000 2.462 55 F HA 0.367 4.906 4.527 0.021 0.000 0.354 55 F C 1.443 177.274 175.800 0.052 0.000 1.192 55 F CA -0.797 57.229 58.000 0.044 0.000 1.173 55 F CB -0.176 38.904 39.000 0.133 0.000 1.402 55 F HN 0.338 nan 8.300 nan 0.000 0.595 56 A N 2.384 125.305 122.820 0.169 0.000 2.587 56 A HA -0.056 4.277 4.320 0.021 0.000 0.233 56 A C 0.564 178.224 177.584 0.126 0.000 1.049 56 A CA -0.178 51.923 52.037 0.106 0.000 0.754 56 A CB 0.001 19.036 19.000 0.058 0.000 0.977 56 A HN 0.622 nan 8.150 nan 0.000 0.509 57 D N 1.103 121.559 120.400 0.093 0.000 2.390 57 D HA 0.215 4.867 4.640 0.021 0.000 0.249 57 D C -0.387 175.953 176.300 0.067 0.000 1.144 57 D CA 0.195 54.244 54.000 0.083 0.000 0.880 57 D CB 0.390 41.226 40.800 0.059 0.000 1.182 57 D HN 0.262 nan 8.370 nan 0.000 0.451 58 I N 6.544 127.156 120.570 0.070 0.000 2.557 58 I HA 0.145 4.327 4.170 0.021 0.000 0.277 58 I C -1.629 174.518 176.117 0.050 0.000 1.106 58 I CA -1.996 59.337 61.300 0.056 0.000 1.180 58 I CB 0.593 38.629 38.000 0.059 0.000 1.392 58 I HN 0.159 nan 8.210 nan 0.000 0.506 59 P HA -0.099 nan 4.420 nan 0.000 0.216 59 P C 0.333 177.655 177.300 0.036 0.000 1.153 59 P CA 1.353 64.473 63.100 0.035 0.000 0.858 59 P CB 0.246 31.963 31.700 0.029 0.000 0.789 60 N N 1.151 119.874 118.700 0.038 0.000 2.558 60 N HA 0.089 4.841 4.740 0.021 0.000 0.233 60 N C -0.644 174.897 175.510 0.051 0.000 1.038 60 N CA 0.197 53.272 53.050 0.041 0.000 0.934 60 N CB 0.333 38.843 38.487 0.038 0.000 1.175 60 N HN 0.006 nan 8.380 nan 0.000 0.512 61 D N 0.817 121.251 120.400 0.057 0.000 2.978 61 D HA 0.104 4.756 4.640 0.021 0.000 0.268 61 D C -0.709 175.639 176.300 0.081 0.000 1.252 61 D CA -0.183 53.861 54.000 0.073 0.000 0.771 61 D CB 0.381 41.226 40.800 0.074 0.000 1.361 61 D HN 0.046 nan 8.370 nan 0.000 0.558 62 S N 1.526 117.275 115.700 0.081 0.000 2.585 62 S HA 0.424 4.906 4.470 0.021 0.000 0.273 62 S C -2.186 172.482 174.600 0.113 0.000 1.339 62 S CA -0.762 57.486 58.200 0.080 0.000 1.028 62 S CB 0.861 64.102 63.200 0.068 0.000 0.906 62 S HN 0.320 nan 8.310 nan 0.000 0.528 63 P HA 0.061 nan 4.420 nan 0.000 0.266 63 P C -0.822 176.579 177.300 0.169 0.000 1.193 63 P CA -0.109 63.067 63.100 0.127 0.000 0.770 63 P CB 0.222 31.965 31.700 0.071 0.000 0.836 64 F N 3.780 123.775 119.950 0.074 0.000 2.313 64 F HA 0.229 4.760 4.527 0.007 0.000 0.369 64 F C 1.113 176.943 175.800 0.050 0.000 1.109 64 F CA 0.067 58.109 58.000 0.069 0.000 1.132 64 F CB -0.257 38.800 39.000 0.096 0.000 1.291 64 F HN 0.525 nan 8.300 nan 0.000 0.496 65 Q N 2.406 121.958 119.800 -0.413 0.000 1.823 65 Q HA -0.372 3.980 4.340 0.021 0.000 0.353 65 Q C 0.864 176.781 176.000 -0.138 0.000 0.724 65 Q CA 2.123 57.713 55.803 -0.355 0.000 0.937 65 Q CB -1.327 27.081 28.738 -0.550 0.000 2.739 65 Q HN 0.736 nan 8.270 nan 0.000 0.718 66 I N 0.756 121.270 120.570 -0.094 0.000 3.035 66 I HA 0.100 4.283 4.170 0.021 0.000 0.271 66 I C 0.357 176.503 176.117 0.048 0.000 1.190 66 I CA 0.584 61.874 61.300 -0.015 0.000 1.472 66 I CB 0.803 38.795 38.000 -0.014 0.000 1.116 66 I HN 0.213 nan 8.210 nan 0.000 0.443 67 V N 3.948 123.925 119.914 0.104 0.000 2.475 67 V HA -0.040 4.092 4.120 0.021 0.000 0.292 67 V C 0.386 176.588 176.094 0.179 0.000 1.003 67 V CA 0.199 62.609 62.300 0.184 0.000 1.120 67 V CB -0.822 31.192 31.823 0.319 0.000 0.937 67 V HN 0.226 nan 8.190 nan 0.000 0.476 68 K N 4.860 125.345 120.400 0.142 0.000 2.143 68 K HA 0.353 4.685 4.320 0.021 0.000 0.272 68 K C 0.524 177.209 176.600 0.142 0.000 1.001 68 K CA -0.617 55.740 56.287 0.118 0.000 0.915 68 K CB 0.481 33.022 32.500 0.069 0.000 1.047 68 K HN 0.723 nan 8.250 nan 0.000 0.458 69 N N 1.397 120.174 118.700 0.129 0.000 2.714 69 N HA -0.142 4.610 4.740 0.021 0.000 0.252 69 N C -1.923 173.706 175.510 0.199 0.000 1.014 69 N CA 0.435 53.567 53.050 0.136 0.000 0.735 69 N CB -1.065 37.481 38.487 0.098 0.000 0.924 69 N HN 0.560 nan 8.380 nan 0.000 0.540 70 P HA -0.181 nan 4.420 nan 0.000 0.215 70 P C 1.307 178.720 177.300 0.187 0.000 1.153 70 P CA 1.347 64.664 63.100 0.363 0.000 0.853 70 P CB 0.144 32.072 31.700 0.381 0.000 0.788 71 R N -0.089 120.471 120.500 0.101 0.000 2.092 71 R HA -0.007 4.346 4.340 0.021 0.000 0.231 71 R C 2.722 178.997 176.300 -0.042 0.000 1.119 71 R CA 1.526 57.624 56.100 -0.004 0.000 0.970 71 R CB -0.805 29.516 30.300 0.034 0.000 0.864 71 R HN 0.200 nan 8.270 nan 0.000 0.440 72 S N 0.428 116.160 115.700 0.054 0.000 2.355 72 S HA -0.091 4.391 4.470 0.021 0.000 0.222 72 S C 2.147 176.779 174.600 0.053 0.000 1.031 72 S CA 1.208 59.476 58.200 0.114 0.000 0.993 72 S CB -0.143 63.192 63.200 0.225 0.000 0.859 72 S HN 0.054 nan 8.310 nan 0.000 0.453 73 V N 1.762 121.761 119.914 0.142 0.000 2.307 73 V HA -0.121 4.011 4.120 0.021 0.000 0.245 73 V C 2.661 178.548 176.094 -0.345 0.000 1.045 73 V CA 1.955 64.269 62.300 0.023 0.000 1.024 73 V CB -1.518 30.489 31.823 0.308 0.000 0.651 73 V HN 0.585 nan 8.190 nan 0.000 0.449 74 G N -0.198 108.202 108.800 -0.666 0.000 2.422 74 G HA2 -0.330 3.643 3.960 0.021 0.000 0.218 74 G HA3 -0.330 3.643 3.960 0.021 0.000 0.218 74 G C 1.608 176.267 174.900 -0.401 0.000 1.146 74 G CA 1.269 45.705 45.100 -1.106 0.000 0.769 74 G HN 0.472 nan 8.290 nan 0.000 0.547 75 K N 1.058 121.243 120.400 -0.360 0.000 2.031 75 K HA 0.221 4.554 4.320 0.021 0.000 0.205 75 K C 2.706 179.093 176.600 -0.355 0.000 1.049 75 K CA 1.449 57.554 56.287 -0.303 0.000 0.939 75 K CB -0.679 31.716 32.500 -0.175 0.000 0.717 75 K HN 0.145 nan 8.250 nan 0.000 0.438 76 A N -0.059 122.442 122.820 -0.530 0.000 1.908 76 A HA -0.158 4.175 4.320 0.021 0.000 0.218 76 A C 2.336 179.617 177.584 -0.504 0.000 1.181 76 A CA 2.278 53.820 52.037 -0.825 0.000 0.627 76 A CB -0.956 16.773 19.000 -2.119 0.000 0.818 76 A HN 0.365 nan 8.150 nan 0.000 0.445 77 S N -1.130 114.323 115.700 -0.412 0.000 2.383 77 S HA -0.137 4.346 4.470 0.021 0.000 0.227 77 S C 1.980 176.366 174.600 -0.356 0.000 1.026 77 S CA 1.265 59.378 58.200 -0.145 0.000 0.981 77 S CB -0.218 63.098 63.200 0.193 0.000 0.818 77 S HN 0.747 nan 8.310 nan 0.000 0.472 78 E N 1.056 120.782 120.200 -0.791 0.000 2.051 78 E HA -0.228 4.134 4.350 0.021 0.000 0.192 78 E C 2.043 178.238 176.600 -0.674 0.000 0.991 78 E CA 1.226 56.747 56.400 -1.465 0.000 0.799 78 E CB -0.096 28.684 29.700 -1.533 0.000 0.748 78 E HN 0.569 nan 8.360 nan 0.000 0.449 79 Q N 0.025 119.606 119.800 -0.365 0.000 2.079 79 Q HA -0.166 4.186 4.340 0.021 0.000 0.200 79 Q C 2.369 178.314 176.000 -0.091 0.000 0.974 79 Q CA 1.193 56.900 55.803 -0.161 0.000 0.840 79 Q CB -0.165 28.572 28.738 -0.001 0.000 0.898 79 Q HN 0.282 nan 8.270 nan 0.000 0.430 80 L N 0.865 122.073 121.223 -0.025 0.000 2.093 80 L HA -0.077 4.275 4.340 0.021 0.000 0.208 80 L C 2.183 179.043 176.870 -0.018 0.000 1.085 80 L CA 1.940 56.797 54.840 0.028 0.000 0.755 80 L CB -0.830 41.284 42.059 0.091 0.000 0.904 80 L HN 0.122 nan 8.230 nan 0.000 0.435 81 A N -0.368 122.408 122.820 -0.074 0.000 1.908 81 A HA -0.133 4.200 4.320 0.021 0.000 0.218 81 A C 2.347 179.910 177.584 -0.034 0.000 1.181 81 A CA 1.736 53.761 52.037 -0.020 0.000 0.627 81 A CB -1.622 17.349 19.000 -0.047 0.000 0.818 81 A HN 0.536 nan 8.150 nan 0.000 0.445 82 G N -0.676 108.066 108.800 -0.096 0.000 2.408 82 G HA2 -0.218 3.754 3.960 0.021 0.000 0.217 82 G HA3 -0.218 3.754 3.960 0.021 0.000 0.217 82 G C 1.637 176.511 174.900 -0.044 0.000 1.150 82 G CA 1.416 46.475 45.100 -0.068 0.000 0.776 82 G HN 0.508 nan 8.290 nan 0.000 0.542 83 K N 0.330 120.700 120.400 -0.049 0.000 2.057 83 K HA 0.062 4.394 4.320 0.021 0.000 0.206 83 K C 2.541 179.086 176.600 -0.092 0.000 1.050 83 K CA 0.813 57.068 56.287 -0.054 0.000 0.935 83 K CB -0.660 31.811 32.500 -0.049 0.000 0.715 83 K HN 0.142 nan 8.250 nan 0.000 0.439 84 V N 0.859 120.738 119.914 -0.058 0.000 2.343 84 V HA -0.231 3.901 4.120 0.021 0.000 0.247 84 V C 2.276 178.345 176.094 -0.041 0.000 1.051 84 V CA 1.969 64.234 62.300 -0.057 0.000 1.036 84 V CB -0.796 31.044 31.823 0.027 0.000 0.654 84 V HN 0.446 nan 8.190 nan 0.000 0.451 85 A N 0.017 122.836 122.820 -0.002 0.000 1.933 85 A HA -0.234 4.099 4.320 0.021 0.000 0.218 85 A C 2.196 179.774 177.584 -0.009 0.000 1.175 85 A CA 1.945 53.992 52.037 0.016 0.000 0.628 85 A CB -0.461 18.554 19.000 0.025 0.000 0.814 85 A HN 0.557 nan 8.150 nan 0.000 0.444 86 E N 0.017 120.202 120.200 -0.026 0.000 2.072 86 E HA -0.122 4.240 4.350 0.021 0.000 0.191 86 E C 1.840 178.420 176.600 -0.033 0.000 0.985 86 E CA 1.537 57.934 56.400 -0.006 0.000 0.801 86 E CB -0.611 29.104 29.700 0.025 0.000 0.750 86 E HN 0.276 nan 8.360 nan 0.000 0.452 87 V N 0.222 120.023 119.914 -0.189 0.000 2.427 87 V HA -0.156 3.977 4.120 0.021 0.000 0.248 87 V C 1.812 177.841 176.094 -0.108 0.000 1.051 87 V CA 1.769 63.873 62.300 -0.327 0.000 1.048 87 V CB -0.309 31.121 31.823 -0.655 0.000 0.666 87 V HN 0.133 nan 8.190 nan 0.000 0.456 88 K N 0.515 120.880 120.400 -0.057 0.000 2.097 88 K HA -0.101 4.232 4.320 0.021 0.000 0.205 88 K C 2.081 178.716 176.600 0.058 0.000 1.050 88 K CA 1.483 57.791 56.287 0.035 0.000 0.938 88 K CB -0.454 32.106 32.500 0.100 0.000 0.718 88 K HN 0.486 nan 8.250 nan 0.000 0.442 89 K N 0.784 121.200 120.400 0.027 0.000 2.362 89 K HA -0.012 4.320 4.320 0.021 0.000 0.200 89 K C 1.134 177.762 176.600 0.046 0.000 1.046 89 K CA 0.545 56.848 56.287 0.027 0.000 0.952 89 K CB 0.042 32.552 32.500 0.016 0.000 0.753 89 K HN 0.070 nan 8.250 nan 0.000 0.466 90 N N 0.189 118.926 118.700 0.061 0.000 2.398 90 N HA 0.005 4.757 4.740 0.021 0.000 0.188 90 N C 0.473 176.027 175.510 0.073 0.000 1.122 90 N CA 0.739 53.838 53.050 0.083 0.000 0.866 90 N CB 0.988 39.566 38.487 0.152 0.000 0.970 90 N HN 0.298 nan 8.380 nan 0.000 0.462 91 G N 1.174 110.016 108.800 0.071 0.000 2.225 91 G HA2 -0.301 3.671 3.960 0.021 0.000 0.264 91 G HA3 -0.301 3.671 3.960 0.021 0.000 0.264 91 G C -0.092 174.843 174.900 0.058 0.000 1.060 91 G CA -0.065 45.079 45.100 0.074 0.000 0.833 91 G HN 0.327 nan 8.290 nan 0.000 0.498 92 R N -1.169 119.357 120.500 0.043 0.000 2.750 92 R HA 0.618 4.970 4.340 0.021 0.000 0.281 92 R C 0.281 176.573 176.300 -0.013 0.000 0.972 92 R CA -1.151 54.959 56.100 0.017 0.000 0.912 92 R CB 1.588 31.901 30.300 0.023 0.000 1.187 92 R HN 0.194 nan 8.270 nan 0.000 0.464 93 I N 2.460 123.029 120.570 -0.001 0.000 2.436 93 I HA 0.003 4.185 4.170 0.021 0.000 0.289 93 I C 0.475 176.573 176.117 -0.031 0.000 1.083 93 I CA 0.154 61.462 61.300 0.014 0.000 1.372 93 I CB 0.858 38.964 38.000 0.177 0.000 1.408 93 I HN 0.632 nan 8.210 nan 0.000 0.516 94 S N 7.791 123.431 115.700 -0.101 0.000 2.531 94 S HA 0.352 4.834 4.470 0.021 0.000 0.279 94 S C -0.394 174.188 174.600 -0.031 0.000 1.305 94 S CA -0.749 57.383 58.200 -0.114 0.000 1.058 94 S CB 1.269 64.381 63.200 -0.147 0.000 0.899 94 S HN 0.591 nan 8.310 nan 0.000 0.493 95 L N 4.190 125.405 121.223 -0.014 0.000 2.353 95 L HA 0.457 4.810 4.340 0.021 0.000 0.270 95 L C -1.307 175.578 176.870 0.025 0.000 1.003 95 L CA -0.780 54.089 54.840 0.049 0.000 0.862 95 L CB 1.179 43.286 42.059 0.079 0.000 1.221 95 L HN 0.598 nan 8.230 nan 0.000 0.430 96 V N 6.234 126.169 119.914 0.034 0.000 2.368 96 V HA 0.239 4.372 4.120 0.021 0.000 0.266 96 V C 0.419 176.549 176.094 0.060 0.000 1.045 96 V CA -0.283 62.049 62.300 0.055 0.000 0.899 96 V CB 1.328 33.202 31.823 0.086 0.000 1.006 96 V HN 0.573 nan 8.190 nan 0.000 0.470 97 L N 5.927 127.187 121.223 0.063 0.000 2.268 97 L HA 0.597 4.949 4.340 0.021 0.000 0.289 97 L C 0.916 177.841 176.870 0.092 0.000 1.064 97 L CA 0.151 55.028 54.840 0.062 0.000 0.824 97 L CB 0.623 42.714 42.059 0.053 0.000 1.202 97 L HN 0.745 nan 8.230 nan 0.000 0.433 98 G N 1.576 110.431 108.800 0.092 0.000 2.887 98 G HA2 0.665 4.637 3.960 0.021 0.000 0.277 98 G HA3 0.665 4.637 3.960 0.021 0.000 0.277 98 G C 0.126 175.104 174.900 0.130 0.000 1.346 98 G CA 0.030 45.210 45.100 0.133 0.000 1.058 98 G HN 0.580 nan 8.290 nan 0.000 0.535 99 G N -0.791 108.110 108.800 0.169 0.000 3.387 99 G HA2 0.414 4.387 3.960 0.021 0.000 0.195 99 G HA3 0.414 4.387 3.960 0.021 0.000 0.195 99 G C -0.074 174.913 174.900 0.144 0.000 1.853 99 G CA 0.506 45.691 45.100 0.141 0.000 0.879 99 G HN 0.839 nan 8.290 nan 0.000 0.651 100 D N -2.354 118.148 120.400 0.170 0.000 2.358 100 D HA 0.116 4.768 4.640 0.021 0.000 0.244 100 D C 0.784 177.276 176.300 0.321 0.000 1.163 100 D CA -0.308 53.831 54.000 0.232 0.000 0.945 100 D CB 0.741 41.642 40.800 0.169 0.000 1.152 100 D HN 0.483 nan 8.370 nan 0.000 0.451 101 H N -0.938 118.305 119.070 0.288 0.000 2.561 101 H HA -0.079 4.490 4.556 0.021 0.000 0.278 101 H C 1.637 177.140 175.328 0.291 0.000 1.014 101 H CA 0.530 56.730 56.048 0.253 0.000 1.211 101 H CB 0.383 30.293 29.762 0.246 0.000 1.365 101 H HN 0.516 nan 8.280 nan 0.000 0.594 102 S N 0.062 116.019 115.700 0.429 0.000 2.419 102 S HA -0.142 4.340 4.470 0.021 0.000 0.233 102 S C 1.932 176.679 174.600 0.244 0.000 1.016 102 S CA 0.639 59.028 58.200 0.315 0.000 0.974 102 S CB -0.463 62.923 63.200 0.309 0.000 0.786 102 S HN 0.422 nan 8.310 nan 0.000 0.492 103 L N 1.161 122.528 121.223 0.241 0.000 2.349 103 L HA -0.041 4.311 4.340 0.021 0.000 0.220 103 L C 2.979 179.975 176.870 0.210 0.000 1.130 103 L CA 0.778 55.710 54.840 0.152 0.000 0.791 103 L CB -0.777 41.370 42.059 0.147 0.000 0.918 103 L HN 0.481 nan 8.230 nan 0.000 0.444 104 A N 0.517 123.512 122.820 0.291 0.000 1.978 104 A HA -0.189 4.143 4.320 0.021 0.000 0.220 104 A C 2.198 179.931 177.584 0.247 0.000 1.170 104 A CA 1.427 53.639 52.037 0.292 0.000 0.636 104 A CB -0.555 18.643 19.000 0.330 0.000 0.810 104 A HN 0.403 nan 8.150 nan 0.000 0.448 105 I N -0.453 120.255 120.570 0.229 0.000 2.163 105 I HA -0.237 3.945 4.170 0.021 0.000 0.243 105 I C 2.664 178.957 176.117 0.292 0.000 1.085 105 I CA 1.354 62.780 61.300 0.210 0.000 1.347 105 I CB -0.669 37.420 38.000 0.149 0.000 1.044 105 I HN 0.397 nan 8.210 nan 0.000 0.408 106 G N -0.675 108.307 108.800 0.302 0.000 2.396 106 G HA2 -0.213 3.759 3.960 0.021 0.000 0.214 106 G HA3 -0.213 3.759 3.960 0.021 0.000 0.214 106 G C 1.746 176.769 174.900 0.204 0.000 1.166 106 G CA 0.823 46.100 45.100 0.294 0.000 0.793 106 G HN 0.346 nan 8.290 nan 0.000 0.533 107 S N 0.308 116.120 115.700 0.186 0.000 2.348 107 S HA -0.121 4.362 4.470 0.021 0.000 0.221 107 S C 2.374 177.074 174.600 0.166 0.000 1.033 107 S CA 1.340 59.660 58.200 0.201 0.000 1.010 107 S CB -0.231 63.130 63.200 0.267 0.000 0.891 107 S HN 0.159 nan 8.310 nan 0.000 0.442 108 I N 1.489 122.076 120.570 0.028 0.000 2.315 108 I HA -0.061 4.121 4.170 0.021 0.000 0.248 108 I C 2.608 178.752 176.117 0.046 0.000 1.117 108 I CA 1.013 62.224 61.300 -0.148 0.000 1.404 108 I CB -0.848 37.050 38.000 -0.170 0.000 1.071 108 I HN 0.198 nan 8.210 nan 0.000 0.419 109 S N 0.526 116.309 115.700 0.137 0.000 2.353 109 S HA -0.150 4.332 4.470 0.021 0.000 0.222 109 S C 2.234 176.946 174.600 0.188 0.000 1.035 109 S CA 1.558 59.871 58.200 0.189 0.000 1.025 109 S CB -1.021 62.389 63.200 0.351 0.000 0.902 109 S HN 0.601 nan 8.310 nan 0.000 0.440 110 G N 0.147 109.061 108.800 0.190 0.000 2.422 110 G HA2 -0.246 3.726 3.960 0.021 0.000 0.218 110 G HA3 -0.246 3.726 3.960 0.021 0.000 0.218 110 G C 1.147 176.162 174.900 0.192 0.000 1.146 110 G CA 1.057 46.247 45.100 0.150 0.000 0.769 110 G HN 0.681 nan 8.290 nan 0.000 0.547 111 H N 0.551 119.681 119.070 0.100 0.000 2.321 111 H HA 0.018 4.586 4.556 0.020 0.000 0.300 111 H C 2.745 178.152 175.328 0.132 0.000 1.087 111 H CA 0.908 57.041 56.048 0.141 0.000 1.319 111 H CB 0.094 29.966 29.762 0.185 0.000 1.379 111 H HN 0.349 nan 8.280 nan 0.000 0.501 112 A N 0.845 123.745 122.820 0.133 0.000 2.121 112 A HA -0.102 4.231 4.320 0.021 0.000 0.218 112 A C 2.338 179.957 177.584 0.058 0.000 1.154 112 A CA 0.812 52.871 52.037 0.036 0.000 0.679 112 A CB -0.331 18.673 19.000 0.006 0.000 0.795 112 A HN 0.449 nan 8.150 nan 0.000 0.458 113 R N -0.823 119.726 120.500 0.083 0.000 2.092 113 R HA -0.057 4.295 4.340 0.021 0.000 0.231 113 R C 1.737 178.039 176.300 0.002 0.000 1.119 113 R CA 1.555 57.686 56.100 0.051 0.000 0.970 113 R CB -0.237 30.101 30.300 0.064 0.000 0.864 113 R HN 0.427 nan 8.270 nan 0.000 0.440 114 V N -0.593 119.315 119.914 -0.010 0.000 2.825 114 V HA -0.038 4.094 4.120 0.021 0.000 0.246 114 V C 0.585 176.427 176.094 -0.420 0.000 1.068 114 V CA 0.957 63.143 62.300 -0.190 0.000 1.088 114 V CB -0.142 31.573 31.823 -0.181 0.000 0.733 114 V HN 0.304 nan 8.190 nan 0.000 0.468 115 H N 0.731 119.853 119.070 0.086 0.000 2.380 115 H HA 0.247 4.816 4.556 0.020 0.000 0.231 115 H C -1.864 173.444 175.328 -0.034 0.000 1.415 115 H CA -1.580 54.488 56.048 0.034 0.000 1.433 115 H CB 1.021 30.821 29.762 0.063 0.000 1.544 115 H HN 0.236 nan 8.280 nan 0.000 0.503 116 P HA -0.153 nan 4.420 nan 0.000 0.220 116 P C 0.787 178.091 177.300 0.006 0.000 1.144 116 P CA 1.150 64.259 63.100 0.016 0.000 0.800 116 P CB 0.345 32.051 31.700 0.010 0.000 0.772 117 D N -0.032 120.382 120.400 0.024 0.000 2.325 117 D HA -0.000 4.652 4.640 0.021 0.000 0.225 117 D C 1.146 177.437 176.300 -0.014 0.000 1.096 117 D CA -0.335 53.669 54.000 0.006 0.000 0.844 117 D CB -1.080 39.732 40.800 0.020 0.000 0.925 117 D HN 0.260 nan 8.370 nan 0.000 0.513 118 L N -1.299 119.899 121.223 -0.042 0.000 2.483 118 L HA 0.561 4.913 4.340 0.021 0.000 0.275 118 L C 0.251 177.096 176.870 -0.042 0.000 1.220 118 L CA -0.323 54.466 54.840 -0.085 0.000 0.833 118 L CB 0.679 42.579 42.059 -0.266 0.000 1.102 118 L HN -0.060 nan 8.230 nan 0.000 0.490 119 G N 2.099 110.896 108.800 -0.006 0.000 2.495 119 G HA2 0.582 4.554 3.960 0.021 0.000 0.318 119 G HA3 0.582 4.554 3.960 0.021 0.000 0.318 119 G C -1.113 173.840 174.900 0.088 0.000 1.257 119 G CA -0.568 44.551 45.100 0.031 0.000 0.962 119 G HN 0.583 nan 8.290 nan 0.000 0.483 120 V N 2.420 122.400 119.914 0.110 0.000 2.513 120 V HA 0.488 4.620 4.120 0.021 0.000 0.299 120 V C -0.185 176.011 176.094 0.170 0.000 1.035 120 V CA -0.623 61.784 62.300 0.179 0.000 0.889 120 V CB 1.620 33.561 31.823 0.197 0.000 0.988 120 V HN 0.619 nan 8.190 nan 0.000 0.440 121 I N 4.029 124.714 120.570 0.191 0.000 2.389 121 I HA 0.329 4.511 4.170 0.021 0.000 0.288 121 I C -0.901 175.347 176.117 0.218 0.000 0.999 121 I CA -0.249 61.155 61.300 0.173 0.000 1.129 121 I CB 1.497 39.574 38.000 0.128 0.000 1.288 121 I HN 0.645 nan 8.210 nan 0.000 0.444 122 W N 8.115 129.421 121.300 0.010 0.000 2.299 122 W HA 0.464 5.136 4.660 0.021 0.000 0.319 122 W C -1.419 175.165 176.519 0.109 0.000 1.008 122 W CA -0.554 56.827 57.345 0.060 0.000 1.384 122 W CB 1.497 30.913 29.460 -0.074 0.000 1.220 122 W HN 0.089 nan 8.180 nan 0.000 0.402 123 V N 6.951 126.876 119.914 0.017 0.000 2.368 123 V HA 0.270 4.402 4.120 0.021 0.000 0.266 123 V C -0.039 175.955 176.094 -0.167 0.000 1.045 123 V CA 0.305 62.514 62.300 -0.152 0.000 0.899 123 V CB 0.995 32.455 31.823 -0.605 0.000 1.006 123 V HN 0.432 nan 8.190 nan 0.000 0.470 124 D N 3.119 123.570 120.400 0.086 0.000 2.683 124 D HA 0.428 5.080 4.640 0.021 0.000 0.246 124 D C 0.359 176.703 176.300 0.073 0.000 1.238 124 D CA -0.012 54.083 54.000 0.159 0.000 0.759 124 D CB 2.468 43.605 40.800 0.561 0.000 1.349 124 D HN 0.388 nan 8.370 nan 0.000 0.426 125 A N 1.190 123.978 122.820 -0.054 0.000 2.123 125 A HA 0.128 4.460 4.320 0.021 0.000 0.214 125 A C 0.206 177.481 177.584 -0.514 0.000 1.152 125 A CA 1.039 52.894 52.037 -0.303 0.000 0.728 125 A CB -0.286 18.453 19.000 -0.435 0.000 0.814 125 A HN 0.525 nan 8.150 nan 0.000 0.464 126 H N -2.589 116.517 119.070 0.060 0.000 2.731 126 H HA 0.419 4.988 4.556 0.021 0.000 0.368 126 H C 1.152 176.434 175.328 -0.076 0.000 1.168 126 H CA 0.058 56.096 56.048 -0.015 0.000 1.181 126 H CB 1.339 31.102 29.762 0.002 0.000 1.743 126 H HN 0.101 nan 8.280 nan 0.000 0.547 127 T N -2.643 111.798 114.554 -0.189 0.000 3.067 127 T HA -0.032 4.331 4.350 0.021 0.000 0.261 127 T C 0.168 174.640 174.700 -0.381 0.000 1.110 127 T CA 0.348 62.077 62.100 -0.617 0.000 1.113 127 T CB -0.221 68.185 68.868 -0.771 0.000 0.917 127 T HN 0.671 nan 8.240 nan 0.000 0.499 128 D N 0.315 120.628 120.400 -0.145 0.000 2.701 128 D HA -0.143 4.510 4.640 0.021 0.000 0.235 128 D C 0.095 176.294 176.300 -0.169 0.000 1.155 128 D CA 0.345 54.281 54.000 -0.106 0.000 0.649 128 D CB -1.383 39.417 40.800 -0.000 0.000 1.050 128 D HN 0.491 nan 8.370 nan 0.000 0.425 129 I N -0.484 119.994 120.570 -0.154 0.000 3.936 129 I HA 0.087 4.269 4.170 0.021 0.000 0.330 129 I C 0.163 176.236 176.117 -0.073 0.000 1.509 129 I CA -0.427 60.800 61.300 -0.121 0.000 1.126 129 I CB 0.103 38.024 38.000 -0.131 0.000 1.115 129 I HN -0.096 nan 8.210 nan 0.000 0.424 130 N N 1.355 120.029 118.700 -0.044 0.000 2.479 130 N HA 0.116 4.868 4.740 0.021 0.000 0.257 130 N C 0.409 175.900 175.510 -0.033 0.000 1.232 130 N CA 0.599 53.634 53.050 -0.025 0.000 0.920 130 N CB 0.806 39.294 38.487 0.001 0.000 1.105 130 N HN 0.365 nan 8.380 nan 0.000 0.444 131 T N -1.557 112.960 114.554 -0.061 0.000 2.897 131 T HA 0.375 4.737 4.350 0.021 0.000 0.278 131 T C -1.946 172.712 174.700 -0.069 0.000 0.981 131 T CA -1.671 60.349 62.100 -0.133 0.000 0.973 131 T CB 1.614 70.394 68.868 -0.148 0.000 1.092 131 T HN 0.134 nan 8.240 nan 0.000 0.543 132 P HA 0.146 nan 4.420 nan 0.000 0.228 132 P C 1.037 178.360 177.300 0.038 0.000 1.151 132 P CA 0.682 63.806 63.100 0.040 0.000 0.770 132 P CB -0.040 31.715 31.700 0.092 0.000 0.786 133 L N -2.109 119.107 121.223 -0.011 0.000 2.556 133 L HA 0.089 4.441 4.340 0.021 0.000 0.226 133 L C 2.005 178.857 176.870 -0.029 0.000 1.089 133 L CA 1.194 56.022 54.840 -0.019 0.000 0.864 133 L CB -0.727 41.315 42.059 -0.029 0.000 1.067 133 L HN 0.072 nan 8.230 nan 0.000 0.477 134 T N -5.263 109.274 114.554 -0.029 0.000 3.015 134 T HA -0.012 4.350 4.350 0.021 0.000 0.250 134 T C 1.113 175.805 174.700 -0.013 0.000 1.057 134 T CA 0.069 62.153 62.100 -0.027 0.000 1.066 134 T CB -0.141 68.712 68.868 -0.026 0.000 0.959 134 T HN 0.049 nan 8.240 nan 0.000 0.488 135 T N 1.380 115.935 114.554 0.001 0.000 2.946 135 T HA 0.167 4.530 4.350 0.021 0.000 0.311 135 T C 1.086 175.793 174.700 0.012 0.000 1.063 135 T CA 0.912 63.023 62.100 0.018 0.000 1.139 135 T CB 0.772 69.668 68.868 0.047 0.000 0.994 135 T HN 0.380 nan 8.240 nan 0.000 0.547 136 T N 1.273 115.835 114.554 0.014 0.000 2.969 136 T HA 0.115 4.478 4.350 0.021 0.000 0.250 136 T C 2.012 176.723 174.700 0.018 0.000 1.021 136 T CA 0.723 62.828 62.100 0.008 0.000 1.003 136 T CB -0.242 68.627 68.868 0.002 0.000 1.040 136 T HN 0.698 nan 8.240 nan 0.000 0.492 137 S N -0.164 115.555 115.700 0.032 0.000 2.439 137 S HA 0.352 4.835 4.470 0.021 0.000 0.224 137 S C 2.034 176.663 174.600 0.049 0.000 1.029 137 S CA 1.118 59.343 58.200 0.041 0.000 0.946 137 S CB -0.395 62.840 63.200 0.059 0.000 0.797 137 S HN 0.947 nan 8.310 nan 0.000 0.504 138 G N 1.619 110.456 108.800 0.062 0.000 2.179 138 G HA2 -0.230 3.742 3.960 0.021 0.000 0.260 138 G HA3 -0.230 3.742 3.960 0.021 0.000 0.260 138 G C -0.253 174.706 174.900 0.097 0.000 0.977 138 G CA 0.068 45.214 45.100 0.076 0.000 0.641 138 G HN 0.547 nan 8.290 nan 0.000 0.533 139 N N 0.479 119.243 118.700 0.106 0.000 2.430 139 N HA 0.406 5.158 4.740 0.021 0.000 0.265 139 N C 1.528 177.161 175.510 0.206 0.000 1.100 139 N CA -0.252 52.869 53.050 0.120 0.000 0.961 139 N CB 1.276 39.832 38.487 0.115 0.000 1.075 139 N HN 0.194 nan 8.380 nan 0.000 0.478 140 L N 1.642 122.977 121.223 0.187 0.000 2.362 140 L HA -0.130 4.223 4.340 0.021 0.000 0.219 140 L C 1.907 178.949 176.870 0.286 0.000 1.134 140 L CA 0.847 55.816 54.840 0.214 0.000 0.807 140 L CB -0.388 41.792 42.059 0.201 0.000 0.927 140 L HN 0.720 nan 8.230 nan 0.000 0.447 141 H N -2.806 116.351 119.070 0.145 0.000 2.559 141 H HA 0.049 4.617 4.556 0.020 0.000 0.273 141 H C 1.692 177.117 175.328 0.162 0.000 1.000 141 H CA 0.439 56.598 56.048 0.185 0.000 1.195 141 H CB 0.001 29.881 29.762 0.196 0.000 1.368 141 H HN 0.202 nan 8.280 nan 0.000 0.592 142 G N 0.094 109.022 108.800 0.212 0.000 3.337 142 G HA2 0.069 4.041 3.960 0.021 0.000 0.246 142 G HA3 0.069 4.041 3.960 0.021 0.000 0.246 142 G C 0.730 175.672 174.900 0.069 0.000 1.131 142 G CA -0.276 44.845 45.100 0.034 0.000 0.773 142 G HN 0.472 nan 8.290 nan 0.000 0.544 143 Q N -0.310 119.572 119.800 0.135 0.000 2.113 143 Q HA 0.090 4.442 4.340 0.021 0.000 0.225 143 Q C -1.089 175.049 176.000 0.231 0.000 0.786 143 Q CA -0.613 55.289 55.803 0.165 0.000 0.989 143 Q CB 0.984 29.881 28.738 0.265 0.000 1.174 143 Q HN 0.251 nan 8.270 nan 0.000 0.470 144 P HA -0.214 nan 4.420 nan 0.000 0.216 144 P C 1.360 178.753 177.300 0.154 0.000 1.154 144 P CA 1.361 64.572 63.100 0.184 0.000 0.865 144 P CB 0.099 31.950 31.700 0.252 0.000 0.789 145 V N 1.188 121.078 119.914 -0.040 0.000 2.490 145 V HA -0.211 3.922 4.120 0.021 0.000 0.250 145 V C 3.048 179.121 176.094 -0.036 0.000 1.061 145 V CA 2.320 64.539 62.300 -0.135 0.000 1.064 145 V CB -1.803 29.800 31.823 -0.366 0.000 0.670 145 V HN 0.321 nan 8.190 nan 0.000 0.461 146 S N 0.196 115.891 115.700 -0.008 0.000 2.399 146 S HA -0.178 4.305 4.470 0.021 0.000 0.231 146 S C 1.833 176.352 174.600 -0.136 0.000 1.022 146 S CA 1.445 59.589 58.200 -0.094 0.000 0.983 146 S CB -0.733 62.367 63.200 -0.166 0.000 0.803 146 S HN 0.481 nan 8.310 nan 0.000 0.480 147 F N 1.482 121.357 119.950 -0.126 0.000 2.407 147 F HA 0.319 4.857 4.527 0.019 0.000 0.299 147 F C 1.950 177.679 175.800 -0.118 0.000 1.097 147 F CA 0.511 58.421 58.000 -0.150 0.000 1.422 147 F CB -0.298 38.594 39.000 -0.180 0.000 1.067 147 F HN 0.182 nan 8.300 nan 0.000 0.539 148 L N -0.918 120.362 121.223 0.096 0.000 2.354 148 L HA 0.070 4.422 4.340 0.021 0.000 0.212 148 L C 0.573 177.439 176.870 -0.007 0.000 1.091 148 L CA 0.119 54.983 54.840 0.039 0.000 0.828 148 L CB -0.197 41.894 42.059 0.054 0.000 0.973 148 L HN -0.074 nan 8.230 nan 0.000 0.461 149 L N 1.036 122.241 121.223 -0.030 0.000 2.361 149 L HA 0.053 4.405 4.340 0.021 0.000 0.278 149 L C 1.281 178.121 176.870 -0.050 0.000 1.113 149 L CA 0.042 54.856 54.840 -0.043 0.000 0.849 149 L CB 1.011 43.037 42.059 -0.054 0.000 1.155 149 L HN 0.122 nan 8.230 nan 0.000 0.452 150 K N 2.078 122.454 120.400 -0.040 0.000 2.097 150 K HA -0.197 4.136 4.320 0.021 0.000 0.206 150 K C 1.442 178.014 176.600 -0.046 0.000 1.049 150 K CA 1.448 57.711 56.287 -0.040 0.000 0.933 150 K CB 0.107 32.589 32.500 -0.030 0.000 0.717 150 K HN 0.545 nan 8.250 nan 0.000 0.442 151 E N 0.532 120.706 120.200 -0.044 0.000 2.265 151 E HA -0.136 4.226 4.350 0.021 0.000 0.196 151 E C 1.150 177.718 176.600 -0.054 0.000 0.996 151 E CA 0.676 57.049 56.400 -0.044 0.000 0.832 151 E CB 0.061 29.735 29.700 -0.042 0.000 0.756 151 E HN 0.040 nan 8.360 nan 0.000 0.491 152 L N 0.423 121.605 121.223 -0.068 0.000 2.592 152 L HA 0.108 4.460 4.340 0.021 0.000 0.227 152 L C 0.534 177.340 176.870 -0.107 0.000 1.127 152 L CA 0.381 55.169 54.840 -0.087 0.000 0.884 152 L CB -0.225 41.769 42.059 -0.108 0.000 1.065 152 L HN -0.113 nan 8.230 nan 0.000 0.457 153 K N 0.083 120.428 120.400 -0.091 0.000 2.336 153 K HA 0.357 4.689 4.320 0.021 0.000 0.290 153 K C 0.908 177.463 176.600 -0.076 0.000 1.067 153 K CA 0.873 57.104 56.287 -0.093 0.000 0.962 153 K CB -0.171 32.286 32.500 -0.070 0.000 1.008 153 K HN 0.277 nan 8.250 nan 0.000 0.467 154 G N 4.133 112.880 108.800 -0.087 0.000 2.813 154 G HA2 -0.134 3.838 3.960 0.021 0.000 0.194 154 G HA3 -0.134 3.838 3.960 0.021 0.000 0.194 154 G C 0.379 175.238 174.900 -0.070 0.000 1.010 154 G CA -0.498 44.563 45.100 -0.065 0.000 0.771 154 G HN 0.523 nan 8.290 nan 0.000 0.485 155 K N 0.514 120.859 120.400 -0.092 0.000 2.399 155 K HA 0.501 4.834 4.320 0.021 0.000 0.204 155 K C 0.394 176.909 176.600 -0.142 0.000 1.023 155 K CA -0.033 56.198 56.287 -0.092 0.000 1.127 155 K CB 0.885 33.339 32.500 -0.077 0.000 0.856 155 K HN 0.474 nan 8.250 nan 0.000 0.514 156 I N 3.293 123.752 120.570 -0.185 0.000 2.359 156 I HA 0.210 4.392 4.170 0.021 0.000 0.284 156 I C -2.233 173.766 176.117 -0.196 0.000 1.018 156 I CA -2.091 59.037 61.300 -0.286 0.000 1.173 156 I CB 1.416 39.141 38.000 -0.458 0.000 1.326 156 I HN -0.197 nan 8.210 nan 0.000 0.462 157 P HA 0.047 nan 4.420 nan 0.000 0.271 157 P C -0.796 176.416 177.300 -0.145 0.000 1.244 157 P CA -0.321 62.757 63.100 -0.038 0.000 0.793 157 P CB 0.502 32.306 31.700 0.173 0.000 0.984 158 D N 0.639 120.964 120.400 -0.126 0.000 2.455 158 D HA 0.095 4.747 4.640 0.021 0.000 0.234 158 D C -0.327 175.736 176.300 -0.396 0.000 1.224 158 D CA 0.162 54.063 54.000 -0.164 0.000 0.999 158 D CB -0.088 40.669 40.800 -0.072 0.000 1.072 158 D HN -0.031 nan 8.370 nan 0.000 0.514 159 V N 4.050 123.705 119.914 -0.431 0.000 2.488 159 V HA 0.129 4.261 4.120 0.021 0.000 0.277 159 V C -1.863 174.182 176.094 -0.082 0.000 1.046 159 V CA -1.561 60.378 62.300 -0.602 0.000 0.986 159 V CB 0.904 32.545 31.823 -0.303 0.000 0.989 159 V HN 0.244 nan 8.190 nan 0.000 0.475 160 P HA 0.189 nan 4.420 nan 0.000 0.261 160 P C 0.958 178.341 177.300 0.139 0.000 1.183 160 P CA 1.534 64.665 63.100 0.053 0.000 0.761 160 P CB 0.461 32.201 31.700 0.067 0.000 0.785 161 G N 1.965 110.803 108.800 0.064 0.000 2.213 161 G HA2 -0.263 3.709 3.960 0.021 0.000 0.226 161 G HA3 -0.263 3.709 3.960 0.021 0.000 0.226 161 G C 0.301 175.070 174.900 -0.218 0.000 0.992 161 G CA -0.412 44.621 45.100 -0.113 0.000 0.632 161 G HN 0.440 nan 8.290 nan 0.000 0.511 162 F N 1.946 121.926 119.950 0.051 0.000 2.791 162 F HA 0.334 4.869 4.527 0.014 0.000 0.308 162 F C 1.971 177.632 175.800 -0.232 0.000 1.138 162 F CA 0.422 58.333 58.000 -0.149 0.000 1.294 162 F CB 0.675 39.596 39.000 -0.132 0.000 0.975 162 F HN 0.199 nan 8.300 nan 0.000 0.512 163 S N 0.122 115.876 115.700 0.089 0.000 2.474 163 S HA -0.166 4.317 4.470 0.021 0.000 0.235 163 S C 1.747 176.374 174.600 0.046 0.000 0.997 163 S CA 0.600 58.833 58.200 0.056 0.000 0.949 163 S CB -0.759 62.492 63.200 0.085 0.000 0.766 163 S HN 0.699 nan 8.310 nan 0.000 0.517 164 W N 1.871 123.201 121.300 0.050 0.000 2.678 164 W HA 0.335 5.009 4.660 0.024 0.000 0.256 164 W C -0.273 176.284 176.519 0.063 0.000 1.280 164 W CA -0.457 56.909 57.345 0.035 0.000 1.345 164 W CB -0.942 28.517 29.460 -0.001 0.000 1.118 164 W HN -0.024 nan 8.180 nan 0.000 0.629 165 V N 2.963 122.382 119.914 -0.826 0.000 2.715 165 V HA 0.214 4.346 4.120 0.021 0.000 0.299 165 V C 0.191 176.136 176.094 -0.249 0.000 1.054 165 V CA 0.741 62.587 62.300 -0.758 0.000 1.077 165 V CB 1.087 32.491 31.823 -0.699 0.000 0.972 165 V HN -0.005 nan 8.190 nan 0.000 0.484 166 T N 5.887 120.352 114.554 -0.149 0.000 3.050 166 T HA 0.344 4.707 4.350 0.021 0.000 0.310 166 T C -2.658 172.018 174.700 -0.039 0.000 0.978 166 T CA -0.898 61.168 62.100 -0.057 0.000 1.013 166 T CB 1.627 70.492 68.868 -0.004 0.000 1.000 166 T HN 0.451 nan 8.240 nan 0.000 0.447 167 P HA 0.023 nan 4.420 nan 0.000 0.259 167 P C 0.687 177.979 177.300 -0.014 0.000 1.163 167 P CA -0.046 63.037 63.100 -0.027 0.000 0.760 167 P CB 0.119 31.795 31.700 -0.040 0.000 0.762 168 C N 2.714 122.011 119.300 -0.005 0.000 3.491 168 C HA 0.518 4.990 4.460 0.021 0.000 0.298 168 C C 0.643 175.626 174.990 -0.010 0.000 1.424 168 C CA -0.639 58.378 59.018 -0.001 0.000 1.772 168 C CB -1.476 26.271 27.740 0.013 0.000 2.447 168 C HN 0.562 nan 8.230 nan 0.000 0.670 169 I N -1.272 119.290 120.570 -0.013 0.000 2.828 169 I HA 0.756 4.939 4.170 0.021 0.000 0.302 169 I C -0.611 175.494 176.117 -0.019 0.000 1.101 169 I CA -0.416 60.874 61.300 -0.017 0.000 1.031 169 I CB 2.113 40.105 38.000 -0.014 0.000 1.231 169 I HN -0.097 nan 8.210 nan 0.000 0.427 170 S N 2.250 117.940 115.700 -0.018 0.000 2.687 170 S HA 0.570 5.052 4.470 0.021 0.000 0.283 170 S C 1.205 175.800 174.600 -0.009 0.000 1.170 170 S CA -0.115 58.075 58.200 -0.017 0.000 1.008 170 S CB 1.770 64.959 63.200 -0.019 0.000 1.026 170 S HN 0.895 nan 8.310 nan 0.000 0.541 171 A N 1.686 124.501 122.820 -0.007 0.000 1.958 171 A HA -0.216 4.116 4.320 0.021 0.000 0.221 171 A C 1.686 179.300 177.584 0.050 0.000 1.178 171 A CA 2.122 54.164 52.037 0.008 0.000 0.642 171 A CB -0.697 18.304 19.000 0.002 0.000 0.816 171 A HN 0.776 nan 8.150 nan 0.000 0.453 172 K N -0.089 120.342 120.400 0.051 0.000 2.458 172 K HA 0.115 4.447 4.320 0.021 0.000 0.194 172 K C -0.187 176.448 176.600 0.059 0.000 1.024 172 K CA 0.872 57.219 56.287 0.100 0.000 1.108 172 K CB -0.026 32.487 32.500 0.022 0.000 0.846 172 K HN 0.313 nan 8.250 nan 0.000 0.518 173 D N 0.354 120.779 120.400 0.042 0.000 2.402 173 D HA 0.159 4.812 4.640 0.021 0.000 0.216 173 D C -0.554 175.785 176.300 0.065 0.000 1.128 173 D CA -0.065 53.951 54.000 0.027 0.000 0.833 173 D CB 0.292 41.090 40.800 -0.004 0.000 0.971 173 D HN 0.294 nan 8.370 nan 0.000 0.503 174 I N 0.218 120.843 120.570 0.091 0.000 2.647 174 I HA 0.323 4.505 4.170 0.021 0.000 0.295 174 I C -1.628 174.512 176.117 0.038 0.000 1.078 174 I CA -0.768 60.544 61.300 0.020 0.000 1.048 174 I CB 2.383 40.303 38.000 -0.134 0.000 1.239 174 I HN -0.357 nan 8.210 nan 0.000 0.421 175 V N 7.321 127.245 119.914 0.017 0.000 2.638 175 V HA 0.443 4.575 4.120 0.021 0.000 0.306 175 V C -1.200 174.934 176.094 0.068 0.000 1.052 175 V CA -0.580 61.760 62.300 0.067 0.000 0.885 175 V CB 1.605 33.547 31.823 0.197 0.000 0.999 175 V HN 0.559 nan 8.190 nan 0.000 0.424 176 Y N 4.521 124.950 120.300 0.214 0.000 2.334 176 Y HA 0.748 5.310 4.550 0.019 0.000 0.328 176 Y C -0.106 175.969 175.900 0.291 0.000 1.130 176 Y CA -0.737 57.511 58.100 0.247 0.000 1.163 176 Y CB 1.700 40.255 38.460 0.159 0.000 1.207 176 Y HN 0.447 nan 8.280 nan 0.000 0.471 177 I N 1.335 122.160 120.570 0.425 0.000 2.534 177 I HA 0.555 4.737 4.170 0.021 0.000 0.288 177 I C 0.448 176.689 176.117 0.205 0.000 1.077 177 I CA -0.327 61.158 61.300 0.308 0.000 1.051 177 I CB 2.122 40.243 38.000 0.201 0.000 1.234 177 I HN 0.719 nan 8.210 nan 0.000 0.425 178 G N 4.793 113.696 108.800 0.172 0.000 2.179 178 G HA2 -0.169 3.803 3.960 0.021 0.000 0.220 178 G HA3 -0.169 3.803 3.960 0.021 0.000 0.220 178 G C 0.170 175.097 174.900 0.045 0.000 0.990 178 G CA -0.624 44.530 45.100 0.090 0.000 0.646 178 G HN 0.491 nan 8.290 nan 0.000 0.517 179 L N 0.457 121.711 121.223 0.052 0.000 2.559 179 L HA 0.332 4.684 4.340 0.021 0.000 0.282 179 L C 1.744 178.576 176.870 -0.065 0.000 1.232 179 L CA 1.247 56.057 54.840 -0.050 0.000 0.885 179 L CB 0.289 42.284 42.059 -0.107 0.000 1.131 179 L HN 0.567 nan 8.230 nan 0.000 0.498 180 R N 0.021 120.447 120.500 -0.125 0.000 2.425 180 R HA 0.202 4.555 4.340 0.021 0.000 0.299 180 R C -0.643 175.588 176.300 -0.116 0.000 0.830 180 R CA -0.433 55.607 56.100 -0.100 0.000 1.052 180 R CB 0.376 30.636 30.300 -0.067 0.000 1.747 180 R HN 0.465 nan 8.270 nan 0.000 0.472 181 D N 1.510 121.817 120.400 -0.155 0.000 2.472 181 D HA 0.219 4.871 4.640 0.021 0.000 0.248 181 D C -1.324 174.963 176.300 -0.022 0.000 1.271 181 D CA -0.243 53.714 54.000 -0.072 0.000 0.888 181 D CB 1.797 42.584 40.800 -0.022 0.000 1.337 181 D HN -0.003 nan 8.370 nan 0.000 0.526 182 V N 2.546 122.417 119.914 -0.071 0.000 2.435 182 V HA 0.357 4.490 4.120 0.021 0.000 0.290 182 V C 0.361 176.424 176.094 -0.053 0.000 1.030 182 V CA -0.887 61.365 62.300 -0.081 0.000 0.881 182 V CB 1.829 33.561 31.823 -0.151 0.000 0.983 182 V HN 0.292 nan 8.190 nan 0.000 0.445 183 D N 5.606 125.989 120.400 -0.028 0.000 2.362 183 D HA 0.200 4.852 4.640 0.021 0.000 0.242 183 D C -1.494 174.804 176.300 -0.003 0.000 1.132 183 D CA -1.572 52.419 54.000 -0.015 0.000 0.907 183 D CB 1.263 42.058 40.800 -0.008 0.000 1.195 183 D HN 0.234 nan 8.370 nan 0.000 0.429 184 P HA -0.127 nan 4.420 nan 0.000 0.214 184 P C 1.406 178.753 177.300 0.078 0.000 1.163 184 P CA 1.579 64.698 63.100 0.032 0.000 0.889 184 P CB 0.151 31.853 31.700 0.004 0.000 0.790 185 G N -0.318 108.505 108.800 0.039 0.000 2.432 185 G HA2 -0.247 3.725 3.960 0.021 0.000 0.219 185 G HA3 -0.247 3.725 3.960 0.021 0.000 0.219 185 G C 1.444 176.394 174.900 0.084 0.000 1.135 185 G CA 0.619 45.752 45.100 0.055 0.000 0.767 185 G HN 0.301 nan 8.290 nan 0.000 0.550 186 E N -0.682 119.535 120.200 0.027 0.000 2.072 186 E HA -0.117 4.245 4.350 0.021 0.000 0.191 186 E C 2.120 178.698 176.600 -0.038 0.000 0.985 186 E CA 0.530 56.912 56.400 -0.030 0.000 0.801 186 E CB -0.282 29.370 29.700 -0.080 0.000 0.750 186 E HN 0.568 nan 8.360 nan 0.000 0.452 187 H N -0.333 118.680 119.070 -0.096 0.000 2.389 187 H HA -0.169 4.399 4.556 0.020 0.000 0.299 187 H C 2.039 177.327 175.328 -0.068 0.000 1.081 187 H CA 1.440 57.410 56.048 -0.129 0.000 1.345 187 H CB 0.035 29.735 29.762 -0.105 0.000 1.393 187 H HN 0.215 nan 8.280 nan 0.000 0.520 188 Y N 1.354 121.606 120.300 -0.081 0.000 2.128 188 Y HA -0.211 4.350 4.550 0.019 0.000 0.284 188 Y C 2.505 178.326 175.900 -0.131 0.000 1.154 188 Y CA 1.795 59.832 58.100 -0.105 0.000 1.149 188 Y CB -0.588 37.844 38.460 -0.047 0.000 0.976 188 Y HN 0.123 nan 8.280 nan 0.000 0.505 189 I N -0.364 120.124 120.570 -0.137 0.000 2.226 189 I HA -0.337 3.845 4.170 0.021 0.000 0.245 189 I C 2.441 178.420 176.117 -0.229 0.000 1.100 189 I CA 1.189 62.377 61.300 -0.186 0.000 1.374 189 I CB -0.472 37.490 38.000 -0.063 0.000 1.057 189 I HN 0.292 nan 8.210 nan 0.000 0.413 190 L N 0.489 121.570 121.223 -0.236 0.000 1.989 190 L HA -0.240 4.112 4.340 0.021 0.000 0.211 190 L C 2.651 179.405 176.870 -0.194 0.000 1.071 190 L CA 1.443 56.156 54.840 -0.212 0.000 0.749 190 L CB -0.529 41.318 42.059 -0.355 0.000 0.890 190 L HN 0.225 nan 8.230 nan 0.000 0.431 191 K N -0.826 119.376 120.400 -0.331 0.000 2.155 191 K HA -0.031 4.302 4.320 0.021 0.000 0.203 191 K C 2.019 178.460 176.600 -0.265 0.000 1.052 191 K CA 1.225 57.350 56.287 -0.270 0.000 0.948 191 K CB -0.729 31.571 32.500 -0.334 0.000 0.728 191 K HN 0.276 nan 8.250 nan 0.000 0.448 192 T N 1.955 116.271 114.554 -0.397 0.000 2.857 192 T HA 0.038 4.400 4.350 0.021 0.000 0.266 192 T C 1.789 176.362 174.700 -0.211 0.000 1.048 192 T CA 0.782 62.657 62.100 -0.375 0.000 1.139 192 T CB 0.006 68.498 68.868 -0.628 0.000 0.874 192 T HN 0.081 nan 8.240 nan 0.000 0.455 193 L N 0.310 121.428 121.223 -0.174 0.000 2.567 193 L HA 0.283 4.635 4.340 0.021 0.000 0.225 193 L C 1.749 178.583 176.870 -0.060 0.000 1.119 193 L CA 0.174 54.956 54.840 -0.098 0.000 0.871 193 L CB -0.434 41.579 42.059 -0.077 0.000 1.036 193 L HN 0.452 nan 8.230 nan 0.000 0.459 194 G N 1.553 110.312 108.800 -0.069 0.000 2.221 194 G HA2 -0.292 3.681 3.960 0.021 0.000 0.265 194 G HA3 -0.292 3.681 3.960 0.021 0.000 0.265 194 G C 0.245 175.141 174.900 -0.007 0.000 1.041 194 G CA -0.116 44.960 45.100 -0.041 0.000 0.807 194 G HN 0.315 nan 8.290 nan 0.000 0.502 195 I N -0.201 120.385 120.570 0.026 0.000 2.648 195 I HA 0.139 4.321 4.170 0.021 0.000 0.284 195 I C 0.936 177.081 176.117 0.047 0.000 1.153 195 I CA -0.156 61.190 61.300 0.077 0.000 1.426 195 I CB 0.712 38.798 38.000 0.142 0.000 1.381 195 I HN 0.035 nan 8.210 nan 0.000 0.571 196 K N 7.279 127.624 120.400 -0.090 0.000 2.297 196 K HA 0.268 4.601 4.320 0.021 0.000 0.286 196 K C -1.196 175.291 176.600 -0.188 0.000 1.053 196 K CA 0.043 56.087 56.287 -0.404 0.000 0.940 196 K CB 0.318 32.264 32.500 -0.922 0.000 1.019 196 K HN 0.404 nan 8.250 nan 0.000 0.475 197 Y N 1.276 121.355 120.300 -0.368 0.000 2.571 197 Y HA 0.624 5.186 4.550 0.021 0.000 0.341 197 Y C -1.506 174.091 175.900 -0.505 0.000 1.076 197 Y CA -1.622 56.357 58.100 -0.202 0.000 1.029 197 Y CB 1.024 39.470 38.460 -0.022 0.000 1.308 197 Y HN 0.302 nan 8.280 nan 0.000 0.461 198 F N 2.447 122.530 119.950 0.223 0.000 2.532 198 F HA 0.509 5.048 4.527 0.021 0.000 0.365 198 F C 0.395 176.313 175.800 0.196 0.000 1.112 198 F CA -0.709 57.373 58.000 0.137 0.000 1.082 198 F CB 1.545 40.587 39.000 0.069 0.000 1.319 198 F HN 0.741 nan 8.300 nan 0.000 0.457 199 S N 2.243 118.148 115.700 0.341 0.000 2.626 199 S HA 0.193 4.675 4.470 0.021 0.000 0.257 199 S C 1.450 176.149 174.600 0.165 0.000 1.288 199 S CA -0.749 57.572 58.200 0.202 0.000 0.980 199 S CB 0.716 63.998 63.200 0.137 0.000 0.975 199 S HN 0.502 nan 8.310 nan 0.000 0.577 200 M N 0.757 120.415 119.600 0.097 0.000 2.267 200 M HA -0.065 4.428 4.480 0.021 0.000 0.263 200 M C 2.156 178.506 176.300 0.085 0.000 1.063 200 M CA 1.407 56.756 55.300 0.082 0.000 1.090 200 M CB -2.309 30.320 32.600 0.048 0.000 1.392 200 M HN 0.829 nan 8.290 nan 0.000 0.422 201 T N 0.229 114.834 114.554 0.085 0.000 2.708 201 T HA -0.130 4.232 4.350 0.021 0.000 0.266 201 T C 1.707 176.466 174.700 0.098 0.000 1.037 201 T CA 1.401 63.548 62.100 0.078 0.000 1.146 201 T CB -0.070 68.841 68.868 0.071 0.000 0.865 201 T HN 0.283 nan 8.240 nan 0.000 0.435 202 E N 0.701 120.986 120.200 0.143 0.000 2.106 202 E HA -0.043 4.320 4.350 0.021 0.000 0.192 202 E C 2.316 179.017 176.600 0.170 0.000 0.984 202 E CA 0.468 56.977 56.400 0.182 0.000 0.806 202 E CB -0.636 29.241 29.700 0.294 0.000 0.750 202 E HN 0.270 nan 8.360 nan 0.000 0.458 203 V N 1.556 121.560 119.914 0.151 0.000 2.358 203 V HA -0.241 3.891 4.120 0.021 0.000 0.246 203 V C 1.517 177.646 176.094 0.059 0.000 1.047 203 V CA 1.953 64.306 62.300 0.090 0.000 1.035 203 V CB -0.486 31.388 31.823 0.085 0.000 0.658 203 V HN 0.206 nan 8.190 nan 0.000 0.452 204 D N -0.204 120.233 120.400 0.062 0.000 2.117 204 D HA -0.174 4.479 4.640 0.021 0.000 0.197 204 D C 2.261 178.583 176.300 0.037 0.000 0.987 204 D CA 1.448 55.474 54.000 0.043 0.000 0.829 204 D CB -0.246 40.579 40.800 0.042 0.000 0.961 204 D HN 0.386 nan 8.370 nan 0.000 0.460 205 R N 0.403 120.933 120.500 0.049 0.000 2.062 205 R HA -0.032 4.320 4.340 0.021 0.000 0.231 205 R C 2.259 178.581 176.300 0.036 0.000 1.136 205 R CA 0.977 57.102 56.100 0.043 0.000 0.948 205 R CB -0.206 30.126 30.300 0.054 0.000 0.845 205 R HN 0.166 nan 8.270 nan 0.000 0.430 206 L N -0.400 120.851 121.223 0.046 0.000 2.354 206 L HA 0.285 4.638 4.340 0.021 0.000 0.212 206 L C 0.793 177.660 176.870 -0.005 0.000 1.091 206 L CA 0.322 55.179 54.840 0.028 0.000 0.828 206 L CB 0.020 42.108 42.059 0.048 0.000 0.973 206 L HN 0.582 nan 8.230 nan 0.000 0.461 207 G N 0.374 109.167 108.800 -0.010 0.000 2.719 207 G HA2 -0.221 3.751 3.960 0.021 0.000 0.686 207 G HA3 -0.221 3.751 3.960 0.021 0.000 0.686 207 G C -0.020 174.841 174.900 -0.066 0.000 1.201 207 G CA -0.303 44.772 45.100 -0.043 0.000 0.768 207 G HN -0.020 nan 8.290 nan 0.000 0.629 208 I N 2.140 122.658 120.570 -0.087 0.000 2.567 208 I HA 0.087 4.269 4.170 0.021 0.000 0.257 208 I C 2.478 178.567 176.117 -0.047 0.000 1.184 208 I CA 2.878 64.140 61.300 -0.063 0.000 1.451 208 I CB -0.524 37.454 38.000 -0.036 0.000 1.089 208 I HN 0.892 nan 8.210 nan 0.000 0.441 209 G N -0.122 108.579 108.800 -0.165 0.000 2.414 209 G HA2 -0.314 3.659 3.960 0.021 0.000 0.215 209 G HA3 -0.314 3.659 3.960 0.021 0.000 0.215 209 G C 1.739 176.652 174.900 0.021 0.000 1.188 209 G CA 0.896 45.961 45.100 -0.058 0.000 0.783 209 G HN 0.299 nan 8.290 nan 0.000 0.537 210 K N 0.223 120.600 120.400 -0.039 0.000 2.097 210 K HA 0.021 4.353 4.320 0.021 0.000 0.206 210 K C 2.522 179.043 176.600 -0.133 0.000 1.049 210 K CA 0.952 57.212 56.287 -0.044 0.000 0.933 210 K CB -0.633 31.851 32.500 -0.027 0.000 0.717 210 K HN 0.159 nan 8.250 nan 0.000 0.442 211 V N 0.651 120.428 119.914 -0.229 0.000 2.287 211 V HA -0.293 3.839 4.120 0.021 0.000 0.248 211 V C 2.343 178.129 176.094 -0.512 0.000 1.053 211 V CA 1.800 63.733 62.300 -0.611 0.000 1.027 211 V CB -0.425 31.102 31.823 -0.494 0.000 0.646 211 V HN 0.368 nan 8.190 nan 0.000 0.447 212 M N -0.634 118.859 119.600 -0.178 0.000 2.132 212 M HA -0.140 4.353 4.480 0.021 0.000 0.263 212 M C 2.166 178.431 176.300 -0.058 0.000 1.065 212 M CA 1.633 56.883 55.300 -0.083 0.000 1.122 212 M CB -1.239 31.379 32.600 0.030 0.000 1.365 212 M HN 0.533 nan 8.290 nan 0.000 0.411 213 E N 0.595 120.780 120.200 -0.026 0.000 2.058 213 E HA -0.222 4.141 4.350 0.021 0.000 0.194 213 E C 1.767 178.374 176.600 0.011 0.000 0.997 213 E CA 1.611 58.012 56.400 0.002 0.000 0.801 213 E CB 0.051 29.760 29.700 0.016 0.000 0.746 213 E HN 0.560 nan 8.360 nan 0.000 0.450 214 E N -0.499 119.693 120.200 -0.014 0.000 2.106 214 E HA -0.132 4.231 4.350 0.021 0.000 0.192 214 E C 2.131 178.826 176.600 0.159 0.000 0.984 214 E CA 1.419 57.871 56.400 0.086 0.000 0.806 214 E CB 0.003 29.797 29.700 0.157 0.000 0.750 214 E HN 0.277 nan 8.360 nan 0.000 0.458 215 T N 1.505 116.082 114.554 0.038 0.000 2.674 215 T HA -0.106 4.257 4.350 0.021 0.000 0.265 215 T C 1.947 176.752 174.700 0.175 0.000 1.039 215 T CA 0.861 63.051 62.100 0.151 0.000 1.150 215 T CB -0.143 68.744 68.868 0.031 0.000 0.864 215 T HN 0.087 nan 8.240 nan 0.000 0.427 216 L N 0.616 121.891 121.223 0.086 0.000 2.109 216 L HA -0.027 4.325 4.340 0.021 0.000 0.207 216 L C 2.840 179.757 176.870 0.077 0.000 1.086 216 L CA 0.870 55.749 54.840 0.066 0.000 0.760 216 L CB -0.546 41.522 42.059 0.015 0.000 0.910 216 L HN 0.266 nan 8.230 nan 0.000 0.437 217 S N -0.794 114.961 115.700 0.093 0.000 2.383 217 S HA -0.226 4.256 4.470 0.021 0.000 0.227 217 S C 2.052 176.722 174.600 0.116 0.000 1.026 217 S CA 0.918 59.168 58.200 0.085 0.000 0.981 217 S CB -0.277 62.974 63.200 0.085 0.000 0.818 217 S HN 0.467 nan 8.310 nan 0.000 0.472 218 Y N 1.696 122.027 120.300 0.050 0.000 2.145 218 Y HA 0.006 4.568 4.550 0.020 0.000 0.286 218 Y C 1.825 177.745 175.900 0.034 0.000 1.145 218 Y CA 1.761 59.891 58.100 0.051 0.000 1.148 218 Y CB -0.281 38.232 38.460 0.088 0.000 0.981 218 Y HN 0.249 nan 8.280 nan 0.000 0.507 219 L N -0.695 120.575 121.223 0.078 0.000 2.270 219 L HA -0.064 4.288 4.340 0.021 0.000 0.210 219 L C 1.524 178.364 176.870 -0.050 0.000 1.104 219 L CA 0.662 55.487 54.840 -0.023 0.000 0.804 219 L CB -0.127 41.984 42.059 0.086 0.000 0.937 219 L HN 0.236 nan 8.230 nan 0.000 0.450 220 L N -1.574 119.637 121.223 -0.018 0.000 2.766 220 L HA 0.260 4.613 4.340 0.021 0.000 0.242 220 L C 2.244 179.096 176.870 -0.030 0.000 1.136 220 L CA 0.035 54.860 54.840 -0.025 0.000 0.933 220 L CB -0.295 41.757 42.059 -0.011 0.000 1.241 220 L HN 0.112 nan 8.230 nan 0.000 0.522 221 G N 1.131 109.909 108.800 -0.037 0.000 2.679 221 G HA2 -0.258 3.714 3.960 0.021 0.000 0.217 221 G HA3 -0.258 3.714 3.960 0.021 0.000 0.217 221 G C 1.627 176.504 174.900 -0.038 0.000 1.267 221 G CA 0.578 45.660 45.100 -0.031 0.000 0.799 221 G HN 0.150 nan 8.290 nan 0.000 0.606 222 R N 1.156 121.621 120.500 -0.058 0.000 2.122 222 R HA -0.068 4.284 4.340 0.021 0.000 0.236 222 R C 0.943 177.222 176.300 -0.036 0.000 1.129 222 R CA 1.932 58.003 56.100 -0.048 0.000 0.925 222 R CB -0.906 29.356 30.300 -0.063 0.000 0.850 222 R HN 0.676 nan 8.270 nan 0.000 0.431 223 K N -0.485 119.892 120.400 -0.038 0.000 2.555 223 K HA 0.374 4.706 4.320 0.021 0.000 0.279 223 K C -1.014 175.570 176.600 -0.027 0.000 0.986 223 K CA -1.032 55.239 56.287 -0.027 0.000 0.880 223 K CB 1.591 34.078 32.500 -0.022 0.000 1.474 223 K HN -0.369 nan 8.250 nan 0.000 0.433 224 K N 1.776 122.163 120.400 -0.022 0.000 2.382 224 K HA 0.227 4.560 4.320 0.021 0.000 0.275 224 K C -0.225 176.363 176.600 -0.020 0.000 1.009 224 K CA -0.036 56.238 56.287 -0.022 0.000 0.970 224 K CB 0.581 33.068 32.500 -0.022 0.000 0.934 224 K HN 0.818 nan 8.250 nan 0.000 0.479 225 R N 0.808 121.294 120.500 -0.022 0.000 2.710 225 R HA 0.501 4.853 4.340 0.021 0.000 0.270 225 R C -2.966 173.316 176.300 -0.030 0.000 1.021 225 R CA -1.950 54.137 56.100 -0.021 0.000 0.889 225 R CB -0.029 30.259 30.300 -0.020 0.000 1.243 225 R HN 0.193 nan 8.270 nan 0.000 0.464 226 P HA 0.168 nan 4.420 nan 0.000 0.271 226 P C -0.661 176.639 177.300 0.001 0.000 1.216 226 P CA -0.052 63.013 63.100 -0.058 0.000 0.776 226 P CB 0.514 32.120 31.700 -0.156 0.000 0.881 227 I N 2.548 123.143 120.570 0.042 0.000 2.412 227 I HA 0.285 4.467 4.170 0.021 0.000 0.296 227 I C 0.254 176.478 176.117 0.179 0.000 0.987 227 I CA -0.589 60.759 61.300 0.080 0.000 1.180 227 I CB 1.134 39.155 38.000 0.035 0.000 1.340 227 I HN 0.423 nan 8.210 nan 0.000 0.455 228 H N 6.042 125.184 119.070 0.121 0.000 2.587 228 H HA 0.473 5.042 4.556 0.022 0.000 0.325 228 H C -1.368 174.031 175.328 0.118 0.000 1.012 228 H CA -0.688 55.474 56.048 0.189 0.000 1.213 228 H CB 1.336 31.226 29.762 0.214 0.000 1.431 228 H HN 0.394 nan 8.280 nan 0.000 0.492 229 L N 4.618 125.730 121.223 -0.184 0.000 2.265 229 L HA 0.414 4.766 4.340 0.021 0.000 0.289 229 L C -0.642 176.164 176.870 -0.106 0.000 1.033 229 L CA 0.006 54.809 54.840 -0.062 0.000 0.814 229 L CB 1.279 43.307 42.059 -0.051 0.000 1.203 229 L HN 0.560 nan 8.230 nan 0.000 0.423 230 S N 5.377 121.063 115.700 -0.023 0.000 2.461 230 S HA 0.450 4.932 4.470 0.021 0.000 0.322 230 S C -0.913 173.562 174.600 -0.209 0.000 1.063 230 S CA -0.398 57.717 58.200 -0.141 0.000 1.120 230 S CB -0.160 62.781 63.200 -0.432 0.000 0.968 230 S HN 0.443 nan 8.310 nan 0.000 0.467 231 F N 4.852 124.659 119.950 -0.240 0.000 2.332 231 F HA 0.375 4.915 4.527 0.021 0.000 0.368 231 F C 0.017 175.665 175.800 -0.252 0.000 1.110 231 F CA -1.131 56.751 58.000 -0.197 0.000 1.087 231 F CB 0.784 39.699 39.000 -0.142 0.000 1.235 231 F HN 0.426 nan 8.300 nan 0.000 0.470 232 D N 4.835 125.047 120.400 -0.313 0.000 2.280 232 D HA 0.093 4.745 4.640 0.021 0.000 0.243 232 D C 1.285 177.573 176.300 -0.020 0.000 1.129 232 D CA -0.144 53.739 54.000 -0.195 0.000 0.848 232 D CB 1.683 42.459 40.800 -0.039 0.000 1.107 232 D HN 0.444 nan 8.370 nan 0.000 0.471 233 V N 1.905 121.918 119.914 0.166 0.000 2.867 233 V HA -0.184 3.948 4.120 0.021 0.000 0.260 233 V C 1.270 177.474 176.094 0.182 0.000 1.099 233 V CA 1.849 64.312 62.300 0.272 0.000 1.122 233 V CB -0.736 31.209 31.823 0.203 0.000 0.708 233 V HN 0.555 nan 8.190 nan 0.000 0.490 234 D N 0.988 121.465 120.400 0.128 0.000 2.363 234 D HA 0.098 4.750 4.640 0.021 0.000 0.226 234 D C 1.923 178.268 176.300 0.075 0.000 1.020 234 D CA 0.906 54.985 54.000 0.132 0.000 0.892 234 D CB -0.300 40.611 40.800 0.184 0.000 0.900 234 D HN 0.432 nan 8.370 nan 0.000 0.531 235 G N 0.250 109.052 108.800 0.004 0.000 2.421 235 G HA2 0.006 3.979 3.960 0.021 0.000 0.217 235 G HA3 0.006 3.979 3.960 0.021 0.000 0.217 235 G C 0.821 175.731 174.900 0.017 0.000 1.143 235 G CA 0.040 45.099 45.100 -0.069 0.000 0.784 235 G HN 0.290 nan 8.290 nan 0.000 0.541 236 L N 0.583 121.871 121.223 0.108 0.000 2.418 236 L HA 0.259 4.611 4.340 0.021 0.000 0.265 236 L C 0.115 177.128 176.870 0.238 0.000 1.143 236 L CA -0.855 54.113 54.840 0.214 0.000 0.809 236 L CB 0.935 43.170 42.059 0.293 0.000 1.124 236 L HN 0.053 nan 8.230 nan 0.000 0.456 237 D N 2.587 123.179 120.400 0.320 0.000 2.472 237 D HA 0.002 4.655 4.640 0.021 0.000 0.237 237 D C -1.479 174.913 176.300 0.154 0.000 1.141 237 D CA -0.864 53.264 54.000 0.214 0.000 0.875 237 D CB 0.927 41.846 40.800 0.197 0.000 1.192 237 D HN 0.257 nan 8.370 nan 0.000 0.450 238 P HA -0.122 nan 4.420 nan 0.000 0.236 238 P C 0.577 177.848 177.300 -0.049 0.000 1.172 238 P CA 0.620 63.742 63.100 0.038 0.000 0.759 238 P CB -0.047 31.672 31.700 0.032 0.000 0.843 239 S N -2.186 113.385 115.700 -0.214 0.000 2.522 239 S HA 0.018 4.500 4.470 0.021 0.000 0.227 239 S C 1.358 175.673 174.600 -0.474 0.000 0.986 239 S CA 0.351 58.307 58.200 -0.408 0.000 0.929 239 S CB -0.943 61.878 63.200 -0.630 0.000 0.769 239 S HN 0.017 nan 8.310 nan 0.000 0.529 240 F N 2.331 122.342 119.950 0.102 0.000 2.592 240 F HA 0.270 4.809 4.527 0.020 0.000 0.280 240 F C 1.206 177.086 175.800 0.134 0.000 1.083 240 F CA 0.333 58.421 58.000 0.147 0.000 1.365 240 F CB -0.213 38.926 39.000 0.232 0.000 1.100 240 F HN 0.234 nan 8.300 nan 0.000 0.633 241 T N -1.240 113.479 114.554 0.275 0.000 3.410 241 T HA 0.283 4.646 4.350 0.021 0.000 0.328 241 T C -2.082 172.697 174.700 0.130 0.000 1.567 241 T CA -1.658 60.559 62.100 0.195 0.000 1.626 241 T CB 1.015 70.009 68.868 0.209 0.000 0.939 241 T HN -0.114 nan 8.240 nan 0.000 0.656 242 P HA 0.069 nan 4.420 nan 0.000 0.219 242 P C 0.823 178.163 177.300 0.068 0.000 1.150 242 P CA 0.418 63.557 63.100 0.064 0.000 0.814 242 P CB -0.034 31.689 31.700 0.039 0.000 0.787 243 A N 0.189 123.052 122.820 0.071 0.000 3.026 243 A HA 0.354 4.686 4.320 0.021 0.000 0.272 243 A C 0.259 177.888 177.584 0.076 0.000 1.782 243 A CA 0.370 52.446 52.037 0.065 0.000 1.451 243 A CB -1.307 17.729 19.000 0.059 0.000 1.081 243 A HN 0.181 nan 8.150 nan 0.000 0.611 244 T N -0.695 113.908 114.554 0.082 0.000 2.894 244 T HA 0.504 4.867 4.350 0.021 0.000 0.309 244 T C 1.346 176.105 174.700 0.098 0.000 1.208 244 T CA 0.246 62.404 62.100 0.097 0.000 1.016 244 T CB 1.336 70.274 68.868 0.117 0.000 1.192 244 T HN 0.526 nan 8.240 nan 0.000 0.491 245 G N 1.303 110.169 108.800 0.111 0.000 2.418 245 G HA2 -0.004 3.968 3.960 0.021 0.000 0.217 245 G HA3 -0.004 3.968 3.960 0.021 0.000 0.217 245 G C 0.759 175.732 174.900 0.122 0.000 1.158 245 G CA 1.357 46.523 45.100 0.111 0.000 0.771 245 G HN 0.952 nan 8.290 nan 0.000 0.545 246 T N -0.010 114.634 114.554 0.150 0.000 3.427 246 T HA 0.534 4.896 4.350 0.021 0.000 0.306 246 T C -2.788 172.041 174.700 0.215 0.000 1.733 246 T CA -1.742 60.450 62.100 0.153 0.000 1.599 246 T CB 1.990 70.894 68.868 0.059 0.000 0.964 246 T HN 0.087 nan 8.240 nan 0.000 0.701 247 P HA 0.441 nan 4.420 nan 0.000 0.275 247 P C -0.753 176.611 177.300 0.106 0.000 1.228 247 P CA -0.415 62.761 63.100 0.126 0.000 0.786 247 P CB 1.564 33.318 31.700 0.090 0.000 0.927 248 V N 3.076 123.033 119.914 0.072 0.000 2.569 248 V HA 0.170 4.302 4.120 0.021 0.000 0.301 248 V C 0.716 176.823 176.094 0.022 0.000 1.044 248 V CA -1.030 61.291 62.300 0.035 0.000 0.874 248 V CB 1.722 33.535 31.823 -0.017 0.000 1.002 248 V HN 0.534 nan 8.190 nan 0.000 0.424 249 V N 1.700 121.625 119.914 0.018 0.000 3.139 249 V HA 0.697 4.829 4.120 0.021 0.000 0.307 249 V C 1.221 177.323 176.094 0.014 0.000 1.095 249 V CA 0.711 63.019 62.300 0.013 0.000 1.160 249 V CB 0.462 32.288 31.823 0.006 0.000 1.003 249 V HN 2.105 nan 8.190 nan 0.000 0.489 250 G N 1.543 110.357 108.800 0.022 0.000 2.212 250 G HA2 0.005 3.978 3.960 0.021 0.000 0.255 250 G HA3 0.005 3.978 3.960 0.021 0.000 0.255 250 G C 0.418 175.347 174.900 0.049 0.000 1.062 250 G CA 0.220 45.340 45.100 0.033 0.000 0.815 250 G HN 1.817 nan 8.290 nan 0.000 0.497 251 G N -1.225 107.618 108.800 0.073 0.000 2.525 251 G HA2 0.673 4.646 3.960 0.021 0.000 0.287 251 G HA3 0.673 4.646 3.960 0.021 0.000 0.287 251 G C 0.499 175.481 174.900 0.136 0.000 1.350 251 G CA -1.090 44.065 45.100 0.092 0.000 1.039 251 G HN 0.687 nan 8.290 nan 0.000 0.513 252 L N 0.700 122.003 121.223 0.133 0.000 2.456 252 L HA 0.241 4.593 4.340 0.021 0.000 0.272 252 L C 1.532 178.525 176.870 0.205 0.000 1.189 252 L CA -0.463 54.459 54.840 0.137 0.000 0.846 252 L CB 0.710 42.830 42.059 0.102 0.000 1.111 252 L HN 0.707 nan 8.230 nan 0.000 0.475 253 T N -1.225 113.428 114.554 0.166 0.000 2.788 253 T HA 0.034 4.397 4.350 0.021 0.000 0.287 253 T C 0.960 175.532 174.700 -0.214 0.000 1.007 253 T CA -0.201 61.983 62.100 0.140 0.000 1.005 253 T CB 0.554 69.506 68.868 0.141 0.000 1.012 253 T HN 0.502 nan 8.240 nan 0.000 0.530 254 Y N 1.430 121.114 120.300 -1.027 0.000 2.128 254 Y HA -0.149 4.414 4.550 0.021 0.000 0.284 254 Y C 2.891 178.590 175.900 -0.336 0.000 1.154 254 Y CA 1.801 59.382 58.100 -0.864 0.000 1.149 254 Y CB -0.196 37.598 38.460 -1.110 0.000 0.976 254 Y HN 0.637 nan 8.280 nan 0.000 0.505 255 R N 0.092 120.568 120.500 -0.041 0.000 2.083 255 R HA -0.202 4.150 4.340 0.021 0.000 0.237 255 R C 2.191 178.505 176.300 0.023 0.000 1.137 255 R CA 2.090 58.202 56.100 0.021 0.000 0.951 255 R CB -0.376 29.946 30.300 0.037 0.000 0.851 255 R HN 0.495 nan 8.270 nan 0.000 0.434 256 E N -0.549 119.665 120.200 0.022 0.000 2.110 256 E HA -0.131 4.232 4.350 0.021 0.000 0.193 256 E C 2.105 178.759 176.600 0.090 0.000 0.988 256 E CA 1.034 57.483 56.400 0.080 0.000 0.804 256 E CB -0.190 29.550 29.700 0.067 0.000 0.745 256 E HN 0.512 nan 8.360 nan 0.000 0.458 257 G N 1.362 110.170 108.800 0.013 0.000 2.440 257 G HA2 -0.243 3.729 3.960 0.021 0.000 0.218 257 G HA3 -0.243 3.729 3.960 0.021 0.000 0.218 257 G C 1.560 176.421 174.900 -0.065 0.000 1.154 257 G CA 0.511 45.628 45.100 0.029 0.000 0.767 257 G HN 0.101 nan 8.290 nan 0.000 0.552 258 L N -1.215 119.922 121.223 -0.144 0.000 2.217 258 L HA 0.030 4.382 4.340 0.021 0.000 0.211 258 L C 2.537 179.381 176.870 -0.044 0.000 1.107 258 L CA 0.637 55.392 54.840 -0.141 0.000 0.783 258 L CB -0.340 41.635 42.059 -0.140 0.000 0.919 258 L HN 0.257 nan 8.230 nan 0.000 0.442 259 Y N 0.915 121.175 120.300 -0.066 0.000 2.163 259 Y HA -0.215 4.347 4.550 0.020 0.000 0.288 259 Y C 2.396 178.279 175.900 -0.027 0.000 1.136 259 Y CA 1.302 59.379 58.100 -0.038 0.000 1.147 259 Y CB -0.152 38.291 38.460 -0.028 0.000 0.987 259 Y HN -0.033 nan 8.280 nan 0.000 0.509 260 I N -0.210 120.347 120.570 -0.022 0.000 2.113 260 I HA -0.431 3.752 4.170 0.021 0.000 0.242 260 I C 2.485 178.532 176.117 -0.116 0.000 1.064 260 I CA 2.367 63.637 61.300 -0.050 0.000 1.320 260 I CB -0.847 37.205 38.000 0.086 0.000 1.028 260 I HN 0.398 nan 8.210 nan 0.000 0.406 261 T N -2.095 112.399 114.554 -0.100 0.000 2.821 261 T HA -0.134 4.228 4.350 0.021 0.000 0.267 261 T C 1.617 176.232 174.700 -0.143 0.000 1.046 261 T CA 1.144 63.162 62.100 -0.137 0.000 1.139 261 T CB -0.432 68.316 68.868 -0.200 0.000 0.871 261 T HN 0.413 nan 8.240 nan 0.000 0.454 262 E N 0.880 120.978 120.200 -0.169 0.000 2.077 262 E HA -0.120 4.242 4.350 0.021 0.000 0.193 262 E C 2.519 179.048 176.600 -0.119 0.000 0.989 262 E CA 1.080 57.406 56.400 -0.123 0.000 0.800 262 E CB -0.047 29.566 29.700 -0.145 0.000 0.746 262 E HN 0.483 nan 8.360 nan 0.000 0.452 263 E N 0.634 120.664 120.200 -0.285 0.000 2.106 263 E HA -0.135 4.228 4.350 0.021 0.000 0.192 263 E C 2.133 178.643 176.600 -0.150 0.000 0.984 263 E CA 0.688 56.927 56.400 -0.269 0.000 0.806 263 E CB -0.097 29.350 29.700 -0.422 0.000 0.750 263 E HN 0.365 nan 8.360 nan 0.000 0.458 264 I N 0.262 120.759 120.570 -0.122 0.000 2.252 264 I HA -0.277 3.906 4.170 0.021 0.000 0.245 264 I C 2.460 178.525 176.117 -0.088 0.000 1.102 264 I CA 0.934 62.180 61.300 -0.090 0.000 1.385 264 I CB -0.316 37.638 38.000 -0.077 0.000 1.064 264 I HN 0.071 nan 8.210 nan 0.000 0.414 265 Y N 2.397 122.597 120.300 -0.167 0.000 2.128 265 Y HA -0.282 4.280 4.550 0.020 0.000 0.284 265 Y C 2.350 178.190 175.900 -0.099 0.000 1.154 265 Y CA 1.668 59.679 58.100 -0.148 0.000 1.149 265 Y CB -0.344 38.023 38.460 -0.156 0.000 0.976 265 Y HN -0.032 nan 8.280 nan 0.000 0.505 266 K N -0.377 119.870 120.400 -0.254 0.000 2.360 266 K HA -0.156 4.176 4.320 0.021 0.000 0.201 266 K C 1.988 178.426 176.600 -0.270 0.000 1.046 266 K CA 1.653 57.766 56.287 -0.291 0.000 0.940 266 K CB -0.403 32.039 32.500 -0.097 0.000 0.748 266 K HN 0.615 nan 8.250 nan 0.000 0.465 267 T N -2.686 111.735 114.554 -0.221 0.000 2.915 267 T HA -0.011 4.352 4.350 0.021 0.000 0.269 267 T C 1.679 176.269 174.700 -0.182 0.000 1.071 267 T CA 0.938 62.944 62.100 -0.157 0.000 1.132 267 T CB -0.281 68.522 68.868 -0.108 0.000 0.878 267 T HN 0.359 nan 8.240 nan 0.000 0.479 268 G N 1.077 109.714 108.800 -0.272 0.000 2.162 268 G HA2 -0.225 3.748 3.960 0.021 0.000 0.260 268 G HA3 -0.225 3.748 3.960 0.021 0.000 0.260 268 G C 0.570 175.389 174.900 -0.135 0.000 0.976 268 G CA 0.444 45.399 45.100 -0.241 0.000 0.655 268 G HN 0.592 nan 8.290 nan 0.000 0.533 269 L N -0.397 120.758 121.223 -0.113 0.000 2.693 269 L HA 0.424 4.776 4.340 0.021 0.000 0.235 269 L C 1.211 178.054 176.870 -0.046 0.000 1.127 269 L CA -0.606 54.193 54.840 -0.069 0.000 0.914 269 L CB 0.316 42.341 42.059 -0.056 0.000 1.193 269 L HN 0.255 nan 8.230 nan 0.000 0.502 270 L N -0.242 120.949 121.223 -0.054 0.000 2.584 270 L HA -0.062 4.290 4.340 0.021 0.000 0.272 270 L C 1.117 177.990 176.870 0.006 0.000 1.195 270 L CA 0.920 55.739 54.840 -0.034 0.000 0.920 270 L CB 1.034 43.044 42.059 -0.080 0.000 1.173 270 L HN -0.032 nan 8.230 nan 0.000 0.489 271 S N 2.455 118.178 115.700 0.038 0.000 2.613 271 S HA 0.473 4.956 4.470 0.021 0.000 0.235 271 S C 0.404 174.943 174.600 -0.100 0.000 1.073 271 S CA 0.306 58.531 58.200 0.040 0.000 0.899 271 S CB 0.150 63.455 63.200 0.175 0.000 0.818 271 S HN 0.869 nan 8.310 nan 0.000 0.484 272 G N 1.271 110.038 108.800 -0.054 0.000 2.682 272 G HA2 0.638 4.610 3.960 0.021 0.000 0.300 272 G HA3 0.638 4.610 3.960 0.021 0.000 0.300 272 G C -2.169 172.500 174.900 -0.385 0.000 1.391 272 G CA -0.423 44.515 45.100 -0.269 0.000 0.990 272 G HN 0.308 nan 8.290 nan 0.000 0.501 273 L N 0.932 121.989 121.223 -0.277 0.000 2.455 273 L HA 0.735 5.088 4.340 0.021 0.000 0.264 273 L C -1.721 175.077 176.870 -0.119 0.000 0.968 273 L CA -0.803 53.903 54.840 -0.224 0.000 0.827 273 L CB 2.501 44.496 42.059 -0.106 0.000 1.317 273 L HN 0.430 nan 8.230 nan 0.000 0.407 274 D N 5.396 125.742 120.400 -0.091 0.000 2.629 274 D HA 0.445 5.097 4.640 0.021 0.000 0.250 274 D C -0.892 175.402 176.300 -0.011 0.000 1.126 274 D CA 0.049 54.044 54.000 -0.008 0.000 0.852 274 D CB 2.554 43.380 40.800 0.044 0.000 1.335 274 D HN 0.252 nan 8.370 nan 0.000 0.518 275 I N 3.342 123.910 120.570 -0.004 0.000 2.371 275 I HA 0.224 4.406 4.170 0.021 0.000 0.282 275 I C -0.356 175.758 176.117 -0.005 0.000 1.031 275 I CA -0.349 60.950 61.300 -0.002 0.000 1.180 275 I CB 0.572 38.554 38.000 -0.031 0.000 1.336 275 I HN 0.151 nan 8.210 nan 0.000 0.467 276 M N 4.231 123.799 119.600 -0.053 0.000 2.777 276 M HA 0.500 4.992 4.480 0.021 0.000 0.307 276 M C 0.660 176.939 176.300 -0.035 0.000 1.228 276 M CA -0.558 54.685 55.300 -0.094 0.000 0.871 276 M CB 1.176 33.574 32.600 -0.338 0.000 1.721 276 M HN 0.355 nan 8.290 nan 0.000 0.487 277 E N -1.034 119.178 120.200 0.020 0.000 3.070 277 E HA -0.116 4.246 4.350 0.021 0.000 0.285 277 E C -0.868 175.782 176.600 0.083 0.000 0.972 277 E CA 0.297 56.744 56.400 0.078 0.000 0.915 277 E CB -2.192 27.566 29.700 0.096 0.000 1.466 277 E HN 0.513 nan 8.360 nan 0.000 0.432 278 V N 2.180 122.136 119.914 0.071 0.000 2.427 278 V HA 0.150 4.283 4.120 0.021 0.000 0.268 278 V C 0.768 176.900 176.094 0.064 0.000 1.046 278 V CA -0.142 62.200 62.300 0.070 0.000 0.970 278 V CB 1.080 32.939 31.823 0.060 0.000 1.001 278 V HN 0.136 nan 8.190 nan 0.000 0.476 279 N N 7.465 126.202 118.700 0.063 0.000 2.706 279 N HA 0.352 5.104 4.740 0.021 0.000 0.240 279 N C -2.013 173.524 175.510 0.045 0.000 1.039 279 N CA -2.016 51.064 53.050 0.050 0.000 0.888 279 N CB 2.314 40.830 38.487 0.048 0.000 1.128 279 N HN 0.190 nan 8.380 nan 0.000 0.512 280 P HA -0.057 nan 4.420 nan 0.000 0.217 280 P C 0.912 178.230 177.300 0.030 0.000 1.148 280 P CA 1.091 64.212 63.100 0.036 0.000 0.828 280 P CB 0.426 32.146 31.700 0.033 0.000 0.783 281 S N -1.044 114.672 115.700 0.026 0.000 2.481 281 S HA 0.021 4.504 4.470 0.021 0.000 0.231 281 S C 1.462 176.075 174.600 0.022 0.000 0.996 281 S CA 0.739 58.951 58.200 0.020 0.000 0.942 281 S CB -0.688 62.520 63.200 0.015 0.000 0.768 281 S HN 0.186 nan 8.310 nan 0.000 0.520 282 L N 1.069 122.309 121.223 0.028 0.000 2.592 282 L HA 0.228 4.581 4.340 0.021 0.000 0.227 282 L C 1.251 178.140 176.870 0.031 0.000 1.127 282 L CA -0.401 54.458 54.840 0.030 0.000 0.884 282 L CB -0.458 41.623 42.059 0.038 0.000 1.065 282 L HN 0.204 nan 8.230 nan 0.000 0.457 283 G N 0.225 109.044 108.800 0.031 0.000 2.361 283 G HA2 0.078 4.050 3.960 0.021 0.000 0.260 283 G HA3 0.078 4.050 3.960 0.021 0.000 0.260 283 G C 0.656 175.570 174.900 0.023 0.000 1.261 283 G CA -0.316 44.802 45.100 0.030 0.000 0.897 283 G HN 0.214 nan 8.290 nan 0.000 0.499 284 K N 0.386 120.798 120.400 0.020 0.000 2.283 284 K HA -0.007 4.326 4.320 0.021 0.000 0.202 284 K C 1.326 177.934 176.600 0.013 0.000 1.048 284 K CA 1.330 57.626 56.287 0.015 0.000 0.948 284 K CB 0.002 32.509 32.500 0.012 0.000 0.742 284 K HN 0.690 nan 8.250 nan 0.000 0.458 285 T N -4.501 110.062 114.554 0.015 0.000 2.816 285 T HA 0.254 4.617 4.350 0.021 0.000 0.299 285 T C -2.616 172.094 174.700 0.017 0.000 1.230 285 T CA -1.792 60.316 62.100 0.013 0.000 1.007 285 T CB 1.969 70.844 68.868 0.011 0.000 1.289 285 T HN -0.352 nan 8.240 nan 0.000 0.508 286 P HA 0.001 nan 4.420 nan 0.000 0.221 286 P C 1.419 178.731 177.300 0.020 0.000 1.150 286 P CA 0.489 63.600 63.100 0.017 0.000 0.800 286 P CB 0.199 31.908 31.700 0.014 0.000 0.787 287 E N 0.588 120.799 120.200 0.018 0.000 2.152 287 E HA -0.196 4.166 4.350 0.021 0.000 0.192 287 E C 1.659 178.276 176.600 0.028 0.000 0.983 287 E CA 1.179 57.591 56.400 0.020 0.000 0.818 287 E CB -0.175 29.534 29.700 0.014 0.000 0.758 287 E HN 0.314 nan 8.360 nan 0.000 0.467 288 E N -0.104 120.112 120.200 0.026 0.000 2.150 288 E HA -0.111 4.251 4.350 0.021 0.000 0.193 288 E C 2.179 178.806 176.600 0.045 0.000 0.985 288 E CA 0.966 57.386 56.400 0.034 0.000 0.814 288 E CB 0.236 29.952 29.700 0.027 0.000 0.752 288 E HN 0.108 nan 8.360 nan 0.000 0.466 289 V N 1.235 121.172 119.914 0.039 0.000 2.270 289 V HA -0.260 3.873 4.120 0.021 0.000 0.245 289 V C 2.751 178.874 176.094 0.048 0.000 1.043 289 V CA 2.233 64.558 62.300 0.042 0.000 1.014 289 V CB -0.931 30.912 31.823 0.034 0.000 0.645 289 V HN 0.496 nan 8.190 nan 0.000 0.447 290 T N -1.128 113.451 114.554 0.042 0.000 2.867 290 T HA -0.263 4.099 4.350 0.021 0.000 0.268 290 T C 1.979 176.716 174.700 0.061 0.000 1.057 290 T CA 1.545 63.672 62.100 0.045 0.000 1.136 290 T CB -0.407 68.482 68.868 0.035 0.000 0.874 290 T HN 0.387 nan 8.240 nan 0.000 0.466 291 R N 0.832 121.372 120.500 0.067 0.000 2.081 291 R HA -0.093 4.259 4.340 0.021 0.000 0.235 291 R C 2.358 178.738 176.300 0.132 0.000 1.131 291 R CA 1.858 58.016 56.100 0.096 0.000 0.960 291 R CB -0.726 29.625 30.300 0.086 0.000 0.856 291 R HN 0.462 nan 8.270 nan 0.000 0.436 292 T N 0.290 114.910 114.554 0.110 0.000 2.770 292 T HA -0.062 4.300 4.350 0.021 0.000 0.263 292 T C 1.843 176.601 174.700 0.098 0.000 1.039 292 T CA 1.330 63.501 62.100 0.118 0.000 1.142 292 T CB -0.102 68.825 68.868 0.097 0.000 0.868 292 T HN 0.028 nan 8.240 nan 0.000 0.435 293 V N 2.643 122.602 119.914 0.074 0.000 2.407 293 V HA -0.155 3.977 4.120 0.021 0.000 0.248 293 V C 2.419 178.546 176.094 0.055 0.000 1.055 293 V CA 1.383 63.716 62.300 0.055 0.000 1.049 293 V CB -0.639 31.211 31.823 0.045 0.000 0.662 293 V HN 0.428 nan 8.190 nan 0.000 0.455 294 N N 0.148 118.893 118.700 0.076 0.000 2.166 294 N HA -0.128 4.624 4.740 0.021 0.000 0.186 294 N C 1.924 177.504 175.510 0.117 0.000 1.019 294 N CA 1.914 55.017 53.050 0.088 0.000 0.856 294 N CB -0.516 38.031 38.487 0.099 0.000 0.993 294 N HN 0.452 nan 8.380 nan 0.000 0.426 295 T N 0.793 115.443 114.554 0.160 0.000 2.812 295 T HA 0.020 4.382 4.350 0.021 0.000 0.264 295 T C 1.966 176.633 174.700 -0.055 0.000 1.042 295 T CA 1.160 63.345 62.100 0.142 0.000 1.140 295 T CB -0.260 68.752 68.868 0.240 0.000 0.870 295 T HN 0.309 nan 8.240 nan 0.000 0.445 296 A N 0.992 123.798 122.820 -0.023 0.000 1.933 296 A HA -0.049 4.284 4.320 0.021 0.000 0.218 296 A C 2.555 180.070 177.584 -0.116 0.000 1.175 296 A CA 1.292 53.275 52.037 -0.089 0.000 0.628 296 A CB -0.978 18.008 19.000 -0.023 0.000 0.814 296 A HN 0.354 nan 8.150 nan 0.000 0.444 297 V N -0.229 119.652 119.914 -0.054 0.000 2.307 297 V HA -0.220 3.912 4.120 0.021 0.000 0.245 297 V C 3.067 179.114 176.094 -0.079 0.000 1.045 297 V CA 1.835 64.108 62.300 -0.046 0.000 1.024 297 V CB -1.233 30.586 31.823 -0.007 0.000 0.651 297 V HN 0.619 nan 8.190 nan 0.000 0.449 298 A N 0.051 122.821 122.820 -0.083 0.000 1.883 298 A HA -0.229 4.103 4.320 0.021 0.000 0.217 298 A C 2.099 179.546 177.584 -0.229 0.000 1.186 298 A CA 2.192 54.158 52.037 -0.119 0.000 0.624 298 A CB -0.623 18.322 19.000 -0.092 0.000 0.822 298 A HN 0.422 nan 8.150 nan 0.000 0.444 299 I N 0.093 120.462 120.570 -0.335 0.000 2.226 299 I HA -0.189 3.994 4.170 0.021 0.000 0.245 299 I C 2.585 178.479 176.117 -0.371 0.000 1.100 299 I CA 2.068 63.098 61.300 -0.449 0.000 1.374 299 I CB -0.853 36.711 38.000 -0.727 0.000 1.057 299 I HN 0.286 nan 8.210 nan 0.000 0.413 300 T N 0.546 114.937 114.554 -0.272 0.000 2.746 300 T HA -0.113 4.249 4.350 0.021 0.000 0.267 300 T C 2.014 176.671 174.700 -0.072 0.000 1.039 300 T CA 1.187 63.193 62.100 -0.158 0.000 1.142 300 T CB -0.347 68.499 68.868 -0.037 0.000 0.866 300 T HN 0.236 nan 8.240 nan 0.000 0.444 301 L N 0.735 121.921 121.223 -0.062 0.000 2.131 301 L HA -0.065 4.288 4.340 0.021 0.000 0.210 301 L C 3.025 179.819 176.870 -0.127 0.000 1.092 301 L CA 1.103 55.925 54.840 -0.031 0.000 0.759 301 L CB -0.697 41.334 42.059 -0.046 0.000 0.903 301 L HN 0.259 nan 8.230 nan 0.000 0.435 302 A N -0.943 121.759 122.820 -0.196 0.000 1.969 302 A HA -0.194 4.139 4.320 0.021 0.000 0.218 302 A C 2.347 179.749 177.584 -0.303 0.000 1.169 302 A CA 1.481 53.374 52.037 -0.239 0.000 0.635 302 A CB -0.997 17.872 19.000 -0.219 0.000 0.810 302 A HN 0.525 nan 8.150 nan 0.000 0.445 303 C N -1.830 117.245 119.300 -0.374 0.000 2.419 303 C HA -0.004 4.469 4.460 0.021 0.000 0.283 303 C C 1.229 175.830 174.990 -0.649 0.000 1.373 303 C CA 0.437 59.130 59.018 -0.542 0.000 1.781 303 C CB -1.545 25.707 27.740 -0.813 0.000 1.886 303 C HN 0.574 nan 8.230 nan 0.000 0.520 304 F N -0.006 119.840 119.950 -0.175 0.000 2.772 304 F HA 0.435 4.974 4.527 0.020 0.000 0.302 304 F C 1.515 176.967 175.800 -0.581 0.000 1.136 304 F CA 0.472 58.359 58.000 -0.188 0.000 1.322 304 F CB -0.284 38.657 39.000 -0.098 0.000 0.967 304 F HN 0.245 nan 8.300 nan 0.000 0.513 305 G N -0.043 108.039 108.800 -1.197 0.000 2.278 305 G HA2 -0.233 3.740 3.960 0.021 0.000 0.210 305 G HA3 -0.233 3.740 3.960 0.021 0.000 0.210 305 G C -0.086 174.454 174.900 -0.600 0.000 1.000 305 G CA -0.613 43.646 45.100 -1.403 0.000 0.635 305 G HN 0.145 nan 8.290 nan 0.000 0.495 306 L N 2.443 123.454 121.223 -0.354 0.000 2.597 306 L HA 0.642 4.994 4.340 0.021 0.000 0.271 306 L C 0.712 177.482 176.870 -0.167 0.000 1.157 306 L CA 0.631 55.355 54.840 -0.193 0.000 0.928 306 L CB 0.180 42.163 42.059 -0.127 0.000 1.216 306 L HN 0.819 nan 8.230 nan 0.000 0.481 307 A N 5.381 128.134 122.820 -0.113 0.000 2.317 307 A HA 0.518 4.850 4.320 0.021 0.000 0.327 307 A C 1.067 178.635 177.584 -0.027 0.000 1.178 307 A CA -0.654 51.346 52.037 -0.062 0.000 0.817 307 A CB 0.738 19.719 19.000 -0.031 0.000 1.189 307 A HN 0.836 nan 8.150 nan 0.000 0.489 308 R N 0.689 121.185 120.500 -0.008 0.000 2.152 308 R HA -0.161 4.191 4.340 0.021 0.000 0.232 308 R C 1.589 177.897 176.300 0.012 0.000 1.117 308 R CA 1.921 58.027 56.100 0.010 0.000 0.981 308 R CB -0.006 30.311 30.300 0.029 0.000 0.870 308 R HN 0.966 nan 8.270 nan 0.000 0.451 309 E N -0.171 120.039 120.200 0.017 0.000 2.418 309 E HA 0.052 4.414 4.350 0.021 0.000 0.197 309 E C 0.574 177.180 176.600 0.011 0.000 1.026 309 E CA 0.509 56.920 56.400 0.018 0.000 0.862 309 E CB 0.242 29.959 29.700 0.028 0.000 0.799 309 E HN 0.242 nan 8.360 nan 0.000 0.518 310 G N -0.032 108.771 108.800 0.005 0.000 2.440 310 G HA2 -0.041 3.931 3.960 0.021 0.000 0.684 310 G HA3 -0.041 3.931 3.960 0.021 0.000 0.684 310 G C -1.566 173.339 174.900 0.009 0.000 1.309 310 G CA -0.548 44.552 45.100 -0.000 0.000 0.931 310 G HN 0.179 nan 8.290 nan 0.000 0.612 311 N N -0.394 118.309 118.700 0.005 0.000 2.242 311 N HA 0.801 5.554 4.740 0.021 0.000 0.292 311 N C -0.642 174.896 175.510 0.047 0.000 1.125 311 N CA -0.611 52.440 53.050 0.002 0.000 0.783 311 N CB 1.936 40.408 38.487 -0.025 0.000 1.558 311 N HN 1.096 nan 8.380 nan 0.000 0.472 312 H N -1.755 117.302 119.070 -0.021 0.000 3.046 312 H HA 0.520 5.089 4.556 0.021 0.000 0.363 312 H C -1.251 174.176 175.328 0.166 0.000 1.203 312 H CA -1.006 55.042 56.048 -0.001 0.000 1.169 312 H CB 1.010 30.654 29.762 -0.197 0.000 1.851 312 H HN 0.029 nan 8.280 nan 0.000 0.546 313 K N 2.359 123.010 120.400 0.417 0.000 2.219 313 K HA 0.154 4.486 4.320 0.021 0.000 0.258 313 K C -2.173 174.580 176.600 0.255 0.000 1.008 313 K CA -1.929 54.500 56.287 0.237 0.000 0.928 313 K CB 0.442 33.054 32.500 0.186 0.000 0.983 313 K HN 0.626 nan 8.250 nan 0.000 0.484 314 P HA 0.086 nan 4.420 nan 0.000 0.231 314 P C -0.478 176.878 177.300 0.093 0.000 1.756 314 P CA 0.246 63.406 63.100 0.101 0.000 0.990 314 P CB -0.588 31.137 31.700 0.040 0.000 1.973 315 I N -2.930 117.716 120.570 0.126 0.000 3.264 315 I HA 0.583 4.765 4.170 0.021 0.000 0.315 315 I C -0.909 175.225 176.117 0.029 0.000 1.154 315 I CA -1.503 59.793 61.300 -0.006 0.000 0.962 315 I CB 2.064 39.953 38.000 -0.185 0.000 1.265 315 I HN -0.301 nan 8.210 nan 0.000 0.463 316 D N 1.051 121.428 120.400 -0.038 0.000 2.428 316 D HA 0.262 4.914 4.640 0.021 0.000 0.221 316 D C 0.130 176.408 176.300 -0.037 0.000 1.123 316 D CA -0.079 53.927 54.000 0.011 0.000 0.869 316 D CB 0.372 41.175 40.800 0.005 0.000 1.032 316 D HN 0.532 nan 8.370 nan 0.000 0.506 317 Y N 2.231 122.521 120.300 -0.017 0.000 2.497 317 Y HA 0.021 4.584 4.550 0.020 0.000 0.292 317 Y C 1.189 177.077 175.900 -0.021 0.000 1.137 317 Y CA 0.481 58.569 58.100 -0.020 0.000 1.285 317 Y CB 0.248 38.682 38.460 -0.042 0.000 0.991 317 Y HN 0.296 nan 8.280 nan 0.000 0.556 318 L N 0.000 121.286 121.223 0.105 0.000 2.949 318 L HA 0.000 4.352 4.340 0.021 0.000 0.249 318 L CA 0.000 54.874 54.840 0.056 0.000 0.813 318 L CB 0.000 42.081 42.059 0.037 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502