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 3mfv_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 0.000 176.350 176.300 0.084 0.000 0.893 6 R CA 0.000 56.167 56.100 0.113 0.000 0.921 6 R CB 0.000 30.423 30.300 0.205 0.000 0.687 7 T N 4.122 118.709 114.554 0.054 0.000 2.913 7 T HA 0.511 4.859 4.350 -0.003 0.000 0.297 7 T C 0.670 175.368 174.700 -0.002 0.000 1.029 7 T CA 0.019 62.129 62.100 0.017 0.000 1.104 7 T CB 0.579 69.466 68.868 0.031 0.000 0.964 7 T HN 0.359 nan 8.240 nan 0.000 0.532 8 I N 0.629 121.154 120.570 -0.075 0.000 2.740 8 I HA 0.640 4.809 4.170 -0.003 0.000 0.303 8 I C 0.521 176.630 176.117 -0.014 0.000 1.044 8 I CA -1.162 60.060 61.300 -0.129 0.000 1.064 8 I CB 2.273 40.021 38.000 -0.421 0.000 1.249 8 I HN 0.734 nan 8.210 nan 0.000 0.433 9 G N 5.103 113.913 108.800 0.017 0.000 2.990 9 G HA2 0.615 4.573 3.960 -0.003 0.000 0.300 9 G HA3 0.615 4.573 3.960 -0.003 0.000 0.300 9 G C -0.881 174.065 174.900 0.075 0.000 1.498 9 G CA -0.266 44.914 45.100 0.133 0.000 1.074 9 G HN 0.267 nan 8.290 nan 0.000 0.542 10 I N 2.114 122.762 120.570 0.130 0.000 2.496 10 I HA 0.327 4.495 4.170 -0.003 0.000 0.285 10 I C 0.311 176.500 176.117 0.120 0.000 1.080 10 I CA -0.270 61.077 61.300 0.078 0.000 1.404 10 I CB 1.069 39.090 38.000 0.036 0.000 1.403 10 I HN 0.285 nan 8.210 nan 0.000 0.539 11 I N 5.056 125.660 120.570 0.058 0.000 2.478 11 I HA 0.432 4.600 4.170 -0.003 0.000 0.287 11 I C 0.359 176.505 176.117 0.049 0.000 1.042 11 I CA -0.556 60.774 61.300 0.049 0.000 1.067 11 I CB 1.910 39.913 38.000 0.004 0.000 1.233 11 I HN 0.674 nan 8.210 nan 0.000 0.431 12 G N 4.206 113.026 108.800 0.034 0.000 2.353 12 G HA2 0.593 4.551 3.960 -0.003 0.000 0.284 12 G HA3 0.593 4.551 3.960 -0.003 0.000 0.284 12 G C -0.251 174.676 174.900 0.045 0.000 1.172 12 G CA -0.309 44.812 45.100 0.034 0.000 0.854 12 G HN 0.742 nan 8.290 nan 0.000 0.485 13 A N 4.416 127.319 122.820 0.138 0.000 3.258 13 A HA 0.594 4.912 4.320 -0.003 0.000 0.318 13 A C -2.201 175.646 177.584 0.439 0.000 0.990 13 A CA -1.175 51.057 52.037 0.325 0.000 0.885 13 A CB 1.054 20.264 19.000 0.350 0.000 1.090 13 A HN 0.473 nan 8.150 nan 0.000 0.479 14 P HA 0.160 nan 4.420 nan 0.000 0.241 14 P C -0.906 176.703 177.300 0.515 0.000 1.760 14 P CA 0.431 63.721 63.100 0.317 0.000 1.081 14 P CB -0.580 31.218 31.700 0.164 0.000 1.975 15 F N 2.211 122.330 119.950 0.282 0.000 2.532 15 F HA 0.430 4.955 4.527 -0.003 0.000 0.321 15 F C 0.865 176.691 175.800 0.043 0.000 1.089 15 F CA -0.435 57.624 58.000 0.099 0.000 0.926 15 F CB 2.303 41.172 39.000 -0.218 0.000 1.168 15 F HN 0.068 nan 8.300 nan 0.000 0.459 16 S N 2.289 117.496 115.700 -0.822 0.000 2.684 16 S HA 0.140 4.608 4.470 -0.003 0.000 0.268 16 S C 0.909 175.113 174.600 -0.660 0.000 1.075 16 S CA -0.392 57.492 58.200 -0.527 0.000 1.184 16 S CB -0.031 63.008 63.200 -0.268 0.000 1.129 16 S HN 0.544 nan 8.310 nan 0.000 0.630 17 K N 2.004 121.688 120.400 -1.194 0.000 2.589 17 K HA 0.090 4.408 4.320 -0.003 0.000 0.195 17 K C 1.580 178.067 176.600 -0.189 0.000 1.040 17 K CA 0.951 56.888 56.287 -0.582 0.000 0.950 17 K CB -0.979 31.267 32.500 -0.423 0.000 0.781 17 K HN 0.594 nan 8.250 nan 0.000 0.486 18 G N 1.027 109.764 108.800 -0.104 0.000 2.920 18 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.208 18 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.208 18 G C 0.191 174.984 174.900 -0.179 0.000 1.159 18 G CA 0.093 45.238 45.100 0.075 0.000 0.784 18 G HN 0.418 nan 8.290 nan 0.000 0.535 19 Q N -2.622 117.003 119.800 -0.293 0.000 2.633 19 Q HA 0.433 4.772 4.340 -0.003 0.000 0.289 19 Q C -2.736 173.124 176.000 -0.233 0.000 0.940 19 Q CA -1.447 54.097 55.803 -0.431 0.000 0.785 19 Q CB 1.048 29.243 28.738 -0.905 0.000 1.467 19 Q HN -0.125 nan 8.270 nan 0.000 0.401 20 P HA -0.124 nan 4.420 nan 0.000 0.215 20 P C -0.579 176.672 177.300 -0.081 0.000 1.153 20 P CA 1.163 64.205 63.100 -0.095 0.000 0.853 20 P CB 0.204 31.868 31.700 -0.059 0.000 0.788 21 R N -0.287 120.169 120.500 -0.074 0.000 2.267 21 R HA 0.335 4.673 4.340 -0.003 0.000 0.319 21 R C 1.654 177.919 176.300 -0.058 0.000 1.067 21 R CA 0.203 56.275 56.100 -0.047 0.000 0.936 21 R CB 0.049 30.338 30.300 -0.018 0.000 1.006 21 R HN 0.080 nan 8.270 nan 0.000 0.452 22 G N 2.002 110.772 108.800 -0.050 0.000 2.598 22 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.215 22 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.215 22 G C 1.309 176.192 174.900 -0.029 0.000 1.131 22 G CA 0.430 45.497 45.100 -0.054 0.000 0.785 22 G HN 0.748 nan 8.290 nan 0.000 0.539 23 G N 1.076 109.869 108.800 -0.011 0.000 2.448 23 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.219 23 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.219 23 G C 1.881 176.792 174.900 0.018 0.000 1.127 23 G CA 1.507 46.611 45.100 0.006 0.000 0.766 23 G HN 0.692 nan 8.290 nan 0.000 0.552 24 V N -0.857 119.067 119.914 0.017 0.000 2.688 24 V HA -0.169 3.949 4.120 -0.003 0.000 0.256 24 V C 2.159 178.286 176.094 0.055 0.000 1.084 24 V CA 2.190 64.514 62.300 0.041 0.000 1.103 24 V CB -0.716 31.136 31.823 0.049 0.000 0.688 24 V HN 0.548 nan 8.190 nan 0.000 0.480 25 E N 0.618 120.841 120.200 0.039 0.000 2.204 25 E HA -0.144 4.204 4.350 -0.003 0.000 0.195 25 E C 1.614 178.255 176.600 0.068 0.000 0.990 25 E CA 1.162 57.603 56.400 0.069 0.000 0.821 25 E CB -0.198 29.529 29.700 0.046 0.000 0.750 25 E HN 0.611 nan 8.360 nan 0.000 0.477 26 E N 0.460 120.689 120.200 0.048 0.000 2.359 26 E HA 0.040 4.389 4.350 -0.003 0.000 0.187 26 E C 1.463 178.089 176.600 0.044 0.000 1.081 26 E CA 0.081 56.506 56.400 0.041 0.000 0.929 26 E CB 0.465 30.182 29.700 0.030 0.000 1.086 26 E HN 0.359 nan 8.360 nan 0.000 0.462 27 G N 2.037 110.871 108.800 0.056 0.000 2.395 27 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.214 27 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.214 27 G C -0.805 174.124 174.900 0.049 0.000 1.177 27 G CA 0.126 45.258 45.100 0.054 0.000 0.794 27 G HN 0.255 nan 8.290 nan 0.000 0.532 28 P HA -0.006 nan 4.420 nan 0.000 0.218 28 P C 1.956 179.274 177.300 0.029 0.000 1.149 28 P CA 1.407 64.535 63.100 0.045 0.000 0.817 28 P CB -0.013 31.720 31.700 0.055 0.000 0.785 29 T N -0.770 113.801 114.554 0.029 0.000 2.698 29 T HA -0.075 4.273 4.350 -0.003 0.000 0.260 29 T C 1.830 176.540 174.700 0.017 0.000 1.044 29 T CA 1.299 63.410 62.100 0.019 0.000 1.149 29 T CB -1.050 67.830 68.868 0.019 0.000 0.864 29 T HN -0.150 nan 8.240 nan 0.000 0.419 30 V N 1.836 121.762 119.914 0.021 0.000 2.469 30 V HA -0.131 3.987 4.120 -0.003 0.000 0.251 30 V C 2.467 178.572 176.094 0.017 0.000 1.064 30 V CA 1.416 63.728 62.300 0.019 0.000 1.066 30 V CB -0.819 31.018 31.823 0.024 0.000 0.667 30 V HN 0.406 nan 8.190 nan 0.000 0.461 31 L N -0.766 120.468 121.223 0.018 0.000 2.056 31 L HA -0.124 4.215 4.340 -0.003 0.000 0.207 31 L C 2.849 179.723 176.870 0.007 0.000 1.078 31 L CA 1.553 56.401 54.840 0.013 0.000 0.749 31 L CB -0.507 41.561 42.059 0.015 0.000 0.901 31 L HN 0.211 nan 8.230 nan 0.000 0.433 32 R N 0.252 120.756 120.500 0.006 0.000 2.092 32 R HA -0.125 4.213 4.340 -0.003 0.000 0.231 32 R C 1.994 178.293 176.300 -0.001 0.000 1.119 32 R CA 1.038 57.138 56.100 -0.000 0.000 0.970 32 R CB -0.139 30.161 30.300 -0.001 0.000 0.864 32 R HN 0.326 nan 8.270 nan 0.000 0.440 33 K N 0.111 120.512 120.400 0.002 0.000 2.525 33 K HA 0.050 4.368 4.320 -0.003 0.000 0.192 33 K C 1.480 178.082 176.600 0.003 0.000 1.029 33 K CA 0.553 56.841 56.287 0.002 0.000 1.029 33 K CB 0.338 32.840 32.500 0.004 0.000 0.814 33 K HN 0.124 nan 8.250 nan 0.000 0.503 34 A N 0.450 123.272 122.820 0.004 0.000 2.178 34 A HA 0.201 4.519 4.320 -0.003 0.000 0.211 34 A C 1.408 178.993 177.584 0.002 0.000 1.157 34 A CA 0.797 52.837 52.037 0.006 0.000 0.780 34 A CB -0.025 18.981 19.000 0.010 0.000 0.828 34 A HN 0.362 nan 8.150 nan 0.000 0.476 35 G N -1.240 107.558 108.800 -0.003 0.000 2.144 35 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.218 35 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.218 35 G C 0.765 175.658 174.900 -0.012 0.000 0.988 35 G CA 0.523 45.619 45.100 -0.007 0.000 0.659 35 G HN 0.899 nan 8.290 nan 0.000 0.522 36 L N 0.474 121.690 121.223 -0.011 0.000 2.021 36 L HA -0.000 4.338 4.340 -0.003 0.000 0.215 36 L C 2.688 179.538 176.870 -0.033 0.000 1.074 36 L CA 2.885 57.714 54.840 -0.017 0.000 0.760 36 L CB -0.526 41.525 42.059 -0.013 0.000 0.889 36 L HN 0.433 nan 8.230 nan 0.000 0.433 37 L N -0.918 120.284 121.223 -0.035 0.000 1.976 37 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 37 L C 2.597 179.439 176.870 -0.048 0.000 1.071 37 L CA 1.710 56.521 54.840 -0.049 0.000 0.746 37 L CB -0.592 41.442 42.059 -0.041 0.000 0.890 37 L HN 0.272 nan 8.230 nan 0.000 0.432 38 E N 0.222 120.402 120.200 -0.034 0.000 2.077 38 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 38 E C 2.124 178.707 176.600 -0.028 0.000 0.989 38 E CA 1.201 57.584 56.400 -0.029 0.000 0.800 38 E CB -0.080 29.608 29.700 -0.020 0.000 0.746 38 E HN 0.293 nan 8.360 nan 0.000 0.452 39 K N 0.136 120.521 120.400 -0.025 0.000 2.160 39 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 39 K C 2.009 178.591 176.600 -0.030 0.000 1.047 39 K CA 0.999 57.274 56.287 -0.021 0.000 0.930 39 K CB -0.160 32.331 32.500 -0.015 0.000 0.720 39 K HN 0.138 nan 8.250 nan 0.000 0.450 40 L N 0.616 121.809 121.223 -0.050 0.000 2.156 40 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 40 L C 2.168 178.996 176.870 -0.069 0.000 1.095 40 L CA 1.140 55.933 54.840 -0.079 0.000 0.770 40 L CB -0.174 41.791 42.059 -0.156 0.000 0.914 40 L HN 0.115 nan 8.230 nan 0.000 0.439 41 K N 0.222 120.588 120.400 -0.057 0.000 2.031 41 K HA -0.137 4.181 4.320 -0.003 0.000 0.205 41 K C 1.884 178.469 176.600 -0.024 0.000 1.049 41 K CA 1.187 57.449 56.287 -0.042 0.000 0.939 41 K CB -0.061 32.416 32.500 -0.038 0.000 0.717 41 K HN 0.280 nan 8.250 nan 0.000 0.438 42 E N 0.860 121.049 120.200 -0.019 0.000 2.331 42 E HA -0.231 4.117 4.350 -0.003 0.000 0.199 42 E C 1.915 178.513 176.600 -0.004 0.000 1.008 42 E CA 0.842 57.237 56.400 -0.008 0.000 0.843 42 E CB 0.086 29.782 29.700 -0.006 0.000 0.761 42 E HN 0.245 nan 8.360 nan 0.000 0.507 43 Q N 0.757 120.549 119.800 -0.014 0.000 1.813 43 Q HA -0.172 4.166 4.340 -0.003 0.000 0.261 43 Q C 0.821 176.821 176.000 -0.001 0.000 0.975 43 Q CA 2.140 57.935 55.803 -0.013 0.000 0.881 43 Q CB 0.358 29.084 28.738 -0.020 0.000 0.924 43 Q HN 0.272 nan 8.270 nan 0.000 0.425 44 E N -3.311 116.889 120.200 0.001 0.000 2.448 44 E HA 0.186 4.534 4.350 -0.003 0.000 0.124 44 E C -1.003 175.606 176.600 0.015 0.000 0.823 44 E CA -0.247 56.163 56.400 0.018 0.000 1.382 44 E CB -0.765 28.955 29.700 0.033 0.000 1.148 44 E HN 0.171 nan 8.360 nan 0.000 0.513 45 C N 1.461 120.753 119.300 -0.014 0.000 2.364 45 C HA 0.524 4.982 4.460 -0.003 0.000 0.356 45 C C 0.132 175.092 174.990 -0.050 0.000 1.201 45 C CA -0.509 58.484 59.018 -0.042 0.000 2.227 45 C CB 0.696 28.361 27.740 -0.125 0.000 2.387 45 C HN 0.372 nan 8.230 nan 0.000 0.546 46 D N 1.418 121.789 120.400 -0.047 0.000 2.499 46 D HA 0.346 4.984 4.640 -0.003 0.000 0.225 46 D C -0.299 175.963 176.300 -0.063 0.000 1.124 46 D CA -0.100 53.876 54.000 -0.041 0.000 0.938 46 D CB 0.346 41.135 40.800 -0.017 0.000 1.014 46 D HN 0.290 nan 8.370 nan 0.000 0.517 47 V N 4.177 124.043 119.914 -0.080 0.000 2.583 47 V HA 0.339 4.457 4.120 -0.003 0.000 0.287 47 V C 0.366 176.419 176.094 -0.068 0.000 1.051 47 V CA -0.184 62.061 62.300 -0.091 0.000 1.010 47 V CB 1.258 33.018 31.823 -0.105 0.000 0.988 47 V HN 0.356 nan 8.190 nan 0.000 0.478 48 K N 2.878 123.246 120.400 -0.053 0.000 2.705 48 K HA 0.287 4.605 4.320 -0.003 0.000 0.238 48 K C -1.045 175.498 176.600 -0.096 0.000 0.996 48 K CA -0.656 55.571 56.287 -0.100 0.000 1.007 48 K CB 1.541 33.973 32.500 -0.114 0.000 1.206 48 K HN 0.782 nan 8.250 nan 0.000 0.488 49 D N 1.185 121.524 120.400 -0.101 0.000 2.343 49 D HA 0.021 4.659 4.640 -0.003 0.000 0.255 49 D C -0.001 176.235 176.300 -0.106 0.000 1.187 49 D CA 0.080 54.060 54.000 -0.033 0.000 0.875 49 D CB 0.484 41.263 40.800 -0.034 0.000 1.136 49 D HN 0.315 nan 8.370 nan 0.000 0.469 50 Y N 2.988 123.266 120.300 -0.037 0.000 2.495 50 Y HA 0.313 4.861 4.550 -0.003 0.000 0.293 50 Y C 1.634 177.508 175.900 -0.043 0.000 1.186 50 Y CA 0.378 58.456 58.100 -0.036 0.000 1.266 50 Y CB -0.078 38.364 38.460 -0.030 0.000 1.101 50 Y HN 0.688 nan 8.280 nan 0.000 0.517 51 G N 0.357 109.190 108.800 0.054 0.000 2.877 51 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.279 51 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.279 51 G C -0.973 173.928 174.900 0.002 0.000 1.431 51 G CA -0.674 44.432 45.100 0.009 0.000 0.883 51 G HN 0.181 nan 8.290 nan 0.000 0.547 52 D N 0.276 120.654 120.400 -0.036 0.000 2.225 52 D HA 0.423 5.061 4.640 -0.003 0.000 0.248 52 D C 1.014 177.215 176.300 -0.165 0.000 1.096 52 D CA -0.214 53.741 54.000 -0.075 0.000 0.863 52 D CB 1.173 41.934 40.800 -0.064 0.000 1.156 52 D HN 0.459 nan 8.370 nan 0.000 0.450 53 L N 4.200 125.254 121.223 -0.281 0.000 2.455 53 L HA 0.161 4.499 4.340 -0.003 0.000 0.272 53 L C -1.788 174.646 176.870 -0.726 0.000 1.174 53 L CA -1.279 53.266 54.840 -0.492 0.000 0.869 53 L CB 0.143 41.824 42.059 -0.631 0.000 1.130 53 L HN 0.106 nan 8.230 nan 0.000 0.474 54 P HA 0.183 nan 4.420 nan 0.000 0.283 54 P C -1.025 176.127 177.300 -0.246 0.000 1.412 54 P CA -0.356 62.561 63.100 -0.305 0.000 0.912 54 P CB 0.290 31.905 31.700 -0.142 0.000 1.132 55 F N 2.532 122.506 119.950 0.039 0.000 2.390 55 F HA 0.422 4.947 4.527 -0.003 0.000 0.361 55 F C 1.312 177.144 175.800 0.053 0.000 1.124 55 F CA -1.059 56.971 58.000 0.049 0.000 1.149 55 F CB 0.330 39.413 39.000 0.138 0.000 1.160 55 F HN 0.315 nan 8.300 nan 0.000 0.501 56 A N 2.340 125.280 122.820 0.200 0.000 2.445 56 A HA 0.196 4.514 4.320 -0.003 0.000 0.242 56 A C 0.059 177.720 177.584 0.128 0.000 1.075 56 A CA -0.442 51.667 52.037 0.120 0.000 0.777 56 A CB 0.060 19.102 19.000 0.069 0.000 1.013 56 A HN 0.633 nan 8.150 nan 0.000 0.493 57 D N 1.245 121.702 120.400 0.096 0.000 2.348 57 D HA 0.298 4.937 4.640 -0.003 0.000 0.253 57 D C -0.444 175.894 176.300 0.063 0.000 1.161 57 D CA 0.083 54.134 54.000 0.084 0.000 0.876 57 D CB 0.331 41.168 40.800 0.062 0.000 1.160 57 D HN 0.335 nan 8.370 nan 0.000 0.459 58 I N 6.631 127.239 120.570 0.064 0.000 2.313 58 I HA 0.150 4.318 4.170 -0.003 0.000 0.286 58 I C -1.413 174.730 176.117 0.044 0.000 1.091 58 I CA -1.825 59.504 61.300 0.048 0.000 1.216 58 I CB 1.309 39.337 38.000 0.046 0.000 1.434 58 I HN 0.320 nan 8.210 nan 0.000 0.487 59 P HA -0.206 nan 4.420 nan 0.000 0.211 59 P C 0.621 177.941 177.300 0.034 0.000 1.181 59 P CA 1.273 64.392 63.100 0.032 0.000 0.929 59 P CB 0.077 31.794 31.700 0.027 0.000 0.789 60 N N 0.855 119.575 118.700 0.034 0.000 2.971 60 N HA -0.042 4.696 4.740 -0.003 0.000 0.294 60 N C -0.480 175.058 175.510 0.046 0.000 1.210 60 N CA 0.410 53.483 53.050 0.038 0.000 1.157 60 N CB -0.932 37.576 38.487 0.035 0.000 1.450 60 N HN 0.028 nan 8.380 nan 0.000 0.527 61 D N 0.184 120.615 120.400 0.052 0.000 2.930 61 D HA 0.047 4.685 4.640 -0.003 0.000 0.304 61 D C -0.031 176.315 176.300 0.077 0.000 1.298 61 D CA -0.244 53.795 54.000 0.065 0.000 0.949 61 D CB 0.127 40.967 40.800 0.066 0.000 1.013 61 D HN 0.095 nan 8.370 nan 0.000 0.510 62 S N 1.365 117.111 115.700 0.077 0.000 2.566 62 S HA 0.189 4.657 4.470 -0.003 0.000 0.280 62 S C -2.180 172.489 174.600 0.114 0.000 1.343 62 S CA -0.815 57.434 58.200 0.081 0.000 1.036 62 S CB 0.513 63.758 63.200 0.075 0.000 0.866 62 S HN 0.177 nan 8.310 nan 0.000 0.526 63 P HA 0.254 nan 4.420 nan 0.000 0.274 63 P C -1.192 176.224 177.300 0.194 0.000 1.246 63 P CA -0.294 62.890 63.100 0.141 0.000 0.795 63 P CB 0.270 32.023 31.700 0.088 0.000 1.006 64 F N 2.171 122.171 119.950 0.082 0.000 2.382 64 F HA 0.289 4.813 4.527 -0.004 0.000 0.361 64 F C 0.835 176.672 175.800 0.062 0.000 1.109 64 F CA 0.010 58.058 58.000 0.080 0.000 1.031 64 F CB 0.161 39.229 39.000 0.113 0.000 1.234 64 F HN 0.499 nan 8.300 nan 0.000 0.445 65 Q N 2.766 122.332 119.800 -0.390 0.000 1.555 65 Q HA -0.341 3.997 4.340 -0.003 0.000 0.344 65 Q C 1.253 177.201 176.000 -0.086 0.000 0.887 65 Q CA 2.228 57.853 55.803 -0.296 0.000 0.829 65 Q CB -1.104 27.396 28.738 -0.396 0.000 3.625 65 Q HN 0.854 nan 8.270 nan 0.000 0.622 66 I N -1.594 118.957 120.570 -0.033 0.000 3.728 66 I HA 0.225 4.393 4.170 -0.003 0.000 0.307 66 I C 0.528 176.689 176.117 0.074 0.000 1.276 66 I CA -0.214 61.098 61.300 0.019 0.000 1.285 66 I CB 0.482 38.490 38.000 0.015 0.000 1.038 66 I HN 0.092 nan 8.210 nan 0.000 0.445 67 V N 3.548 123.541 119.914 0.133 0.000 2.450 67 V HA 0.068 4.186 4.120 -0.003 0.000 0.281 67 V C 0.362 176.568 176.094 0.186 0.000 1.019 67 V CA 0.225 62.644 62.300 0.198 0.000 1.062 67 V CB -0.080 31.940 31.823 0.328 0.000 0.979 67 V HN 0.322 nan 8.190 nan 0.000 0.477 68 K N 4.396 124.882 120.400 0.144 0.000 2.143 68 K HA 0.369 4.687 4.320 -0.003 0.000 0.272 68 K C 0.551 177.234 176.600 0.138 0.000 1.001 68 K CA -0.578 55.779 56.287 0.118 0.000 0.915 68 K CB 0.499 33.040 32.500 0.068 0.000 1.047 68 K HN 0.699 nan 8.250 nan 0.000 0.458 69 N N 1.322 120.099 118.700 0.127 0.000 2.740 69 N HA -0.133 4.605 4.740 -0.003 0.000 0.248 69 N C -1.997 173.626 175.510 0.189 0.000 1.062 69 N CA 0.403 53.535 53.050 0.136 0.000 0.704 69 N CB -0.951 37.604 38.487 0.113 0.000 0.968 69 N HN 0.546 nan 8.380 nan 0.000 0.547 70 P HA -0.198 nan 4.420 nan 0.000 0.214 70 P C 1.260 178.628 177.300 0.113 0.000 1.163 70 P CA 1.420 64.698 63.100 0.296 0.000 0.883 70 P CB 0.046 31.934 31.700 0.314 0.000 0.788 71 R N -0.240 120.295 120.500 0.058 0.000 2.152 71 R HA -0.001 4.337 4.340 -0.003 0.000 0.232 71 R C 2.643 178.906 176.300 -0.063 0.000 1.117 71 R CA 1.313 57.391 56.100 -0.037 0.000 0.981 71 R CB -0.703 29.603 30.300 0.011 0.000 0.870 71 R HN 0.229 nan 8.270 nan 0.000 0.451 72 S N 0.241 115.961 115.700 0.033 0.000 2.362 72 S HA -0.044 4.424 4.470 -0.003 0.000 0.221 72 S C 2.091 176.697 174.600 0.010 0.000 1.032 72 S CA 0.898 59.153 58.200 0.092 0.000 0.973 72 S CB 0.049 63.384 63.200 0.225 0.000 0.849 72 S HN 0.050 nan 8.310 nan 0.000 0.465 73 V N 1.751 121.735 119.914 0.116 0.000 2.358 73 V HA -0.082 4.037 4.120 -0.003 0.000 0.246 73 V C 2.590 178.501 176.094 -0.305 0.000 1.047 73 V CA 1.848 64.144 62.300 -0.006 0.000 1.035 73 V CB -1.428 30.577 31.823 0.303 0.000 0.658 73 V HN 0.568 nan 8.190 nan 0.000 0.452 74 G N -0.150 108.294 108.800 -0.593 0.000 2.421 74 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.216 74 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.216 74 G C 1.615 176.257 174.900 -0.429 0.000 1.171 74 G CA 1.162 45.577 45.100 -1.142 0.000 0.775 74 G HN 0.444 nan 8.290 nan 0.000 0.543 75 K N 0.977 121.151 120.400 -0.376 0.000 2.097 75 K HA 0.172 4.491 4.320 -0.003 0.000 0.205 75 K C 2.671 179.036 176.600 -0.392 0.000 1.050 75 K CA 1.388 57.479 56.287 -0.325 0.000 0.938 75 K CB -0.576 31.805 32.500 -0.197 0.000 0.718 75 K HN 0.178 nan 8.250 nan 0.000 0.442 76 A N -0.403 122.060 122.820 -0.596 0.000 1.933 76 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 76 A C 2.206 179.451 177.584 -0.564 0.000 1.175 76 A CA 2.043 53.520 52.037 -0.934 0.000 0.628 76 A CB -0.610 17.110 19.000 -2.132 0.000 0.814 76 A HN 0.314 nan 8.150 nan 0.000 0.444 77 S N -1.073 114.387 115.700 -0.400 0.000 2.436 77 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 77 S C 1.882 176.296 174.600 -0.310 0.000 1.014 77 S CA 1.060 59.199 58.200 -0.102 0.000 0.950 77 S CB -0.088 63.269 63.200 0.262 0.000 0.784 77 S HN 0.764 nan 8.310 nan 0.000 0.504 78 E N 1.312 121.051 120.200 -0.769 0.000 2.072 78 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 78 E C 2.055 178.249 176.600 -0.676 0.000 0.985 78 E CA 0.963 56.477 56.400 -1.476 0.000 0.801 78 E CB -0.048 28.720 29.700 -1.554 0.000 0.750 78 E HN 0.511 nan 8.360 nan 0.000 0.452 79 Q N 0.111 119.690 119.800 -0.367 0.000 2.020 79 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 79 Q C 2.371 178.319 176.000 -0.087 0.000 0.982 79 Q CA 1.436 57.149 55.803 -0.150 0.000 0.838 79 Q CB -0.217 28.545 28.738 0.039 0.000 0.899 79 Q HN 0.275 nan 8.270 nan 0.000 0.423 80 L N 0.786 121.999 121.223 -0.018 0.000 2.043 80 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 80 L C 2.121 178.992 176.870 0.002 0.000 1.075 80 L CA 2.166 57.027 54.840 0.035 0.000 0.752 80 L CB -0.813 41.301 42.059 0.093 0.000 0.891 80 L HN 0.167 nan 8.230 nan 0.000 0.432 81 A N -0.930 121.867 122.820 -0.038 0.000 2.019 81 A HA -0.027 4.291 4.320 -0.003 0.000 0.219 81 A C 2.295 179.873 177.584 -0.009 0.000 1.164 81 A CA 1.393 53.445 52.037 0.025 0.000 0.644 81 A CB -1.319 17.726 19.000 0.076 0.000 0.805 81 A HN 0.538 nan 8.150 nan 0.000 0.449 82 G N -0.052 108.704 108.800 -0.073 0.000 2.396 82 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.214 82 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.214 82 G C 1.474 176.344 174.900 -0.049 0.000 1.166 82 G CA 0.737 45.802 45.100 -0.060 0.000 0.793 82 G HN 0.463 nan 8.290 nan 0.000 0.533 83 K N 0.724 121.090 120.400 -0.057 0.000 2.288 83 K HA 0.092 4.410 4.320 -0.003 0.000 0.201 83 K C 2.312 178.827 176.600 -0.142 0.000 1.048 83 K CA 0.360 56.593 56.287 -0.089 0.000 0.956 83 K CB -0.502 31.958 32.500 -0.068 0.000 0.746 83 K HN 0.317 nan 8.250 nan 0.000 0.461 84 V N 1.562 121.435 119.914 -0.070 0.000 2.379 84 V HA -0.077 4.041 4.120 -0.003 0.000 0.243 84 V C 2.463 178.534 176.094 -0.039 0.000 1.035 84 V CA 1.627 63.893 62.300 -0.056 0.000 1.035 84 V CB -0.661 31.184 31.823 0.037 0.000 0.673 84 V HN 0.255 nan 8.190 nan 0.000 0.457 85 A N -0.438 122.384 122.820 0.004 0.000 1.978 85 A HA -0.280 4.039 4.320 -0.003 0.000 0.220 85 A C 2.237 179.814 177.584 -0.011 0.000 1.170 85 A CA 2.111 54.162 52.037 0.024 0.000 0.636 85 A CB -0.453 18.566 19.000 0.031 0.000 0.810 85 A HN 0.633 nan 8.150 nan 0.000 0.448 86 E N -0.571 119.599 120.200 -0.051 0.000 2.047 86 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 86 E C 1.918 178.462 176.600 -0.093 0.000 0.987 86 E CA 1.280 57.647 56.400 -0.055 0.000 0.799 86 E CB -0.158 29.507 29.700 -0.059 0.000 0.752 86 E HN 0.302 nan 8.360 nan 0.000 0.449 87 V N 1.087 120.849 119.914 -0.254 0.000 2.515 87 V HA -0.190 3.929 4.120 -0.003 0.000 0.250 87 V C 1.958 178.008 176.094 -0.074 0.000 1.058 87 V CA 1.566 63.684 62.300 -0.304 0.000 1.064 87 V CB -0.268 31.233 31.823 -0.537 0.000 0.675 87 V HN 0.174 nan 8.190 nan 0.000 0.461 88 K N 0.338 120.720 120.400 -0.030 0.000 2.097 88 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 88 K C 2.065 178.717 176.600 0.086 0.000 1.050 88 K CA 1.444 57.777 56.287 0.078 0.000 0.938 88 K CB -0.417 32.178 32.500 0.158 0.000 0.718 88 K HN 0.466 nan 8.250 nan 0.000 0.442 89 K N 0.765 121.190 120.400 0.040 0.000 2.288 89 K HA 0.006 4.324 4.320 -0.003 0.000 0.201 89 K C 1.199 177.832 176.600 0.054 0.000 1.048 89 K CA 0.547 56.855 56.287 0.036 0.000 0.956 89 K CB 0.037 32.549 32.500 0.019 0.000 0.746 89 K HN 0.095 nan 8.250 nan 0.000 0.461 90 N N 0.399 119.140 118.700 0.069 0.000 2.449 90 N HA -0.013 4.725 4.740 -0.003 0.000 0.191 90 N C 0.505 176.067 175.510 0.087 0.000 1.161 90 N CA 0.830 53.936 53.050 0.093 0.000 0.863 90 N CB 0.836 39.422 38.487 0.165 0.000 0.980 90 N HN 0.313 nan 8.380 nan 0.000 0.458 91 G N 1.245 110.096 108.800 0.085 0.000 2.225 91 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.264 91 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.264 91 G C -0.047 174.901 174.900 0.080 0.000 1.060 91 G CA 0.027 45.179 45.100 0.087 0.000 0.833 91 G HN 0.363 nan 8.290 nan 0.000 0.498 92 R N -1.332 119.214 120.500 0.077 0.000 2.912 92 R HA 0.741 5.079 4.340 -0.003 0.000 0.262 92 R C 0.070 176.394 176.300 0.040 0.000 1.057 92 R CA -1.166 54.971 56.100 0.062 0.000 0.981 92 R CB 1.487 31.835 30.300 0.080 0.000 1.201 92 R HN 0.163 nan 8.270 nan 0.000 0.484 93 I N 1.836 122.435 120.570 0.048 0.000 2.325 93 I HA 0.102 4.270 4.170 -0.003 0.000 0.291 93 I C 0.255 176.378 176.117 0.011 0.000 1.019 93 I CA -0.252 61.077 61.300 0.048 0.000 1.302 93 I CB 1.510 39.625 38.000 0.192 0.000 1.401 93 I HN 0.657 nan 8.210 nan 0.000 0.485 94 S N 7.583 123.241 115.700 -0.070 0.000 2.531 94 S HA 0.368 4.836 4.470 -0.003 0.000 0.279 94 S C -0.457 174.137 174.600 -0.010 0.000 1.305 94 S CA -0.694 57.460 58.200 -0.077 0.000 1.058 94 S CB 1.135 64.262 63.200 -0.122 0.000 0.899 94 S HN 0.596 nan 8.310 nan 0.000 0.493 95 L N 4.341 125.572 121.223 0.013 0.000 2.366 95 L HA 0.463 4.801 4.340 -0.003 0.000 0.266 95 L C -1.262 175.631 176.870 0.039 0.000 1.010 95 L CA -0.749 54.124 54.840 0.055 0.000 0.879 95 L CB 0.937 43.036 42.059 0.066 0.000 1.228 95 L HN 0.605 nan 8.230 nan 0.000 0.439 96 V N 5.780 125.721 119.914 0.046 0.000 2.432 96 V HA 0.243 4.361 4.120 -0.003 0.000 0.271 96 V C 0.331 176.463 176.094 0.064 0.000 1.046 96 V CA -0.272 62.068 62.300 0.066 0.000 0.945 96 V CB 1.351 33.235 31.823 0.101 0.000 0.992 96 V HN 0.554 nan 8.190 nan 0.000 0.471 97 L N 5.787 127.051 121.223 0.068 0.000 2.272 97 L HA 0.552 4.890 4.340 -0.003 0.000 0.284 97 L C 1.021 177.947 176.870 0.094 0.000 1.045 97 L CA -0.107 54.771 54.840 0.063 0.000 0.842 97 L CB 0.713 42.802 42.059 0.050 0.000 1.224 97 L HN 0.760 nan 8.230 nan 0.000 0.430 98 G N 1.389 110.245 108.800 0.093 0.000 2.563 98 G HA2 0.637 4.595 3.960 -0.003 0.000 0.283 98 G HA3 0.637 4.595 3.960 -0.003 0.000 0.283 98 G C 0.120 175.089 174.900 0.116 0.000 1.309 98 G CA 0.107 45.287 45.100 0.133 0.000 1.022 98 G HN 0.860 nan 8.290 nan 0.000 0.501 99 G N -0.855 108.026 108.800 0.135 0.000 2.692 99 G HA2 0.268 4.226 3.960 -0.003 0.000 0.686 99 G HA3 0.268 4.226 3.960 -0.003 0.000 0.686 99 G C -0.434 174.571 174.900 0.175 0.000 1.243 99 G CA 0.121 45.336 45.100 0.191 0.000 0.782 99 G HN 1.288 nan 8.290 nan 0.000 0.625 100 D N -1.064 119.468 120.400 0.221 0.000 2.344 100 D HA 0.385 5.024 4.640 -0.003 0.000 0.244 100 D C 1.079 177.580 176.300 0.336 0.000 1.134 100 D CA -0.362 53.794 54.000 0.261 0.000 0.930 100 D CB 0.684 41.622 40.800 0.230 0.000 1.175 100 D HN 0.620 nan 8.370 nan 0.000 0.437 101 H N -0.494 118.739 119.070 0.272 0.000 2.568 101 H HA -0.112 4.442 4.556 -0.003 0.000 0.281 101 H C 1.677 177.180 175.328 0.291 0.000 1.028 101 H CA 0.567 56.765 56.048 0.249 0.000 1.199 101 H CB 0.394 30.304 29.762 0.247 0.000 1.352 101 H HN 0.533 nan 8.280 nan 0.000 0.605 102 S N 0.052 115.998 115.700 0.410 0.000 2.399 102 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 102 S C 1.940 176.671 174.600 0.219 0.000 1.022 102 S CA 0.663 59.031 58.200 0.279 0.000 0.983 102 S CB -0.451 62.918 63.200 0.281 0.000 0.803 102 S HN 0.430 nan 8.310 nan 0.000 0.480 103 L N 1.230 122.593 121.223 0.233 0.000 2.447 103 L HA -0.021 4.317 4.340 -0.003 0.000 0.225 103 L C 2.946 179.951 176.870 0.225 0.000 1.148 103 L CA 0.763 55.695 54.840 0.154 0.000 0.808 103 L CB -0.733 41.421 42.059 0.158 0.000 0.928 103 L HN 0.494 nan 8.230 nan 0.000 0.448 104 A N 0.261 123.269 122.820 0.314 0.000 2.070 104 A HA -0.150 4.168 4.320 -0.003 0.000 0.220 104 A C 2.194 179.939 177.584 0.268 0.000 1.159 104 A CA 1.198 53.442 52.037 0.346 0.000 0.656 104 A CB -0.509 18.771 19.000 0.466 0.000 0.800 104 A HN 0.399 nan 8.150 nan 0.000 0.453 105 I N -0.491 120.210 120.570 0.218 0.000 2.179 105 I HA -0.213 3.955 4.170 -0.003 0.000 0.242 105 I C 2.688 178.974 176.117 0.282 0.000 1.088 105 I CA 1.299 62.709 61.300 0.183 0.000 1.357 105 I CB -0.572 37.500 38.000 0.120 0.000 1.051 105 I HN 0.392 nan 8.210 nan 0.000 0.409 106 G N -0.652 108.345 108.800 0.328 0.000 2.394 106 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.214 106 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.214 106 G C 1.750 176.789 174.900 0.233 0.000 1.176 106 G CA 0.862 46.168 45.100 0.344 0.000 0.786 106 G HN 0.358 nan 8.290 nan 0.000 0.533 107 S N 0.262 116.088 115.700 0.210 0.000 2.365 107 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 107 S C 2.387 177.096 174.600 0.181 0.000 1.039 107 S CA 1.316 59.650 58.200 0.223 0.000 1.033 107 S CB -0.291 63.086 63.200 0.295 0.000 0.887 107 S HN 0.343 nan 8.310 nan 0.000 0.447 108 I N 0.717 121.320 120.570 0.055 0.000 2.439 108 I HA -0.076 4.092 4.170 -0.003 0.000 0.251 108 I C 2.485 178.623 176.117 0.036 0.000 1.139 108 I CA 0.772 61.986 61.300 -0.143 0.000 1.438 108 I CB -0.355 37.547 38.000 -0.163 0.000 1.085 108 I HN 0.286 nan 8.210 nan 0.000 0.427 109 S N 0.908 116.688 115.700 0.132 0.000 2.355 109 S HA -0.098 4.370 4.470 -0.003 0.000 0.222 109 S C 2.118 176.832 174.600 0.191 0.000 1.031 109 S CA 1.438 59.742 58.200 0.175 0.000 0.993 109 S CB -0.642 62.743 63.200 0.309 0.000 0.859 109 S HN 0.604 nan 8.310 nan 0.000 0.453 110 G N -0.027 108.895 108.800 0.204 0.000 2.471 110 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 110 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 110 G C 1.100 176.119 174.900 0.198 0.000 1.125 110 G CA 0.740 45.938 45.100 0.163 0.000 0.775 110 G HN 0.660 nan 8.290 nan 0.000 0.548 111 H N 0.130 119.258 119.070 0.097 0.000 2.343 111 H HA 0.215 4.769 4.556 -0.003 0.000 0.303 111 H C 2.695 178.100 175.328 0.127 0.000 1.068 111 H CA 0.611 56.739 56.048 0.133 0.000 1.359 111 H CB 0.193 30.044 29.762 0.149 0.000 1.402 111 H HN 0.309 nan 8.280 nan 0.000 0.515 112 A N 0.905 123.794 122.820 0.115 0.000 2.216 112 A HA -0.085 4.233 4.320 -0.003 0.000 0.214 112 A C 2.238 179.854 177.584 0.053 0.000 1.160 112 A CA 0.618 52.667 52.037 0.020 0.000 0.725 112 A CB -0.358 18.637 19.000 -0.009 0.000 0.784 112 A HN 0.442 nan 8.150 nan 0.000 0.472 113 R N -0.956 119.597 120.500 0.088 0.000 2.075 113 R HA -0.024 4.314 4.340 -0.003 0.000 0.226 113 R C 1.750 178.058 176.300 0.014 0.000 1.114 113 R CA 1.509 57.644 56.100 0.058 0.000 0.972 113 R CB -0.214 30.130 30.300 0.074 0.000 0.869 113 R HN 0.418 nan 8.270 nan 0.000 0.437 114 V N -0.330 119.592 119.914 0.013 0.000 2.878 114 V HA -0.038 4.080 4.120 -0.003 0.000 0.250 114 V C 0.609 176.484 176.094 -0.364 0.000 1.075 114 V CA 0.975 63.185 62.300 -0.151 0.000 1.096 114 V CB -0.224 31.520 31.823 -0.132 0.000 0.724 114 V HN 0.305 nan 8.190 nan 0.000 0.467 115 H N 0.965 120.081 119.070 0.077 0.000 2.448 115 H HA 0.249 4.803 4.556 -0.003 0.000 0.237 115 H C -1.896 173.401 175.328 -0.051 0.000 1.391 115 H CA -1.495 54.565 56.048 0.021 0.000 1.477 115 H CB 1.234 31.023 29.762 0.045 0.000 1.520 115 H HN 0.231 nan 8.280 nan 0.000 0.502 116 P HA -0.119 nan 4.420 nan 0.000 0.225 116 P C 0.803 178.100 177.300 -0.005 0.000 1.148 116 P CA 0.983 64.085 63.100 0.005 0.000 0.779 116 P CB 0.410 32.111 31.700 0.001 0.000 0.780 117 D N -0.034 120.374 120.400 0.012 0.000 2.339 117 D HA 0.004 4.642 4.640 -0.003 0.000 0.217 117 D C 0.976 177.264 176.300 -0.020 0.000 1.050 117 D CA -0.240 53.759 54.000 -0.001 0.000 0.856 117 D CB -0.913 39.896 40.800 0.015 0.000 0.922 117 D HN 0.118 nan 8.370 nan 0.000 0.518 118 L N -0.241 120.950 121.223 -0.053 0.000 2.516 118 L HA 0.473 4.811 4.340 -0.003 0.000 0.288 118 L C 0.502 177.346 176.870 -0.044 0.000 1.246 118 L CA -0.137 54.647 54.840 -0.094 0.000 0.844 118 L CB 0.016 41.906 42.059 -0.282 0.000 1.106 118 L HN -0.046 nan 8.230 nan 0.000 0.509 119 G N 1.352 110.149 108.800 -0.005 0.000 2.448 119 G HA2 0.658 4.616 3.960 -0.003 0.000 0.324 119 G HA3 0.658 4.616 3.960 -0.003 0.000 0.324 119 G C -1.240 173.710 174.900 0.085 0.000 1.203 119 G CA -0.727 44.392 45.100 0.033 0.000 0.954 119 G HN 0.673 nan 8.290 nan 0.000 0.480 120 V N 1.945 121.921 119.914 0.102 0.000 2.555 120 V HA 0.503 4.621 4.120 -0.003 0.000 0.302 120 V C -0.232 175.957 176.094 0.158 0.000 1.038 120 V CA -0.615 61.784 62.300 0.164 0.000 0.887 120 V CB 1.652 33.572 31.823 0.162 0.000 0.991 120 V HN 0.611 nan 8.190 nan 0.000 0.434 121 I N 3.972 124.657 120.570 0.191 0.000 2.410 121 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 121 I C -0.999 175.253 176.117 0.226 0.000 1.009 121 I CA -0.242 61.159 61.300 0.168 0.000 1.111 121 I CB 1.568 39.638 38.000 0.118 0.000 1.262 121 I HN 0.656 nan 8.210 nan 0.000 0.443 122 W N 8.230 129.537 121.300 0.011 0.000 2.299 122 W HA 0.477 5.136 4.660 -0.002 0.000 0.319 122 W C -1.460 175.124 176.519 0.109 0.000 1.008 122 W CA -0.546 56.839 57.345 0.067 0.000 1.384 122 W CB 1.484 30.921 29.460 -0.037 0.000 1.220 122 W HN 0.090 nan 8.180 nan 0.000 0.402 123 V N 7.004 126.883 119.914 -0.058 0.000 2.432 123 V HA 0.295 4.413 4.120 -0.003 0.000 0.271 123 V C -0.006 175.964 176.094 -0.208 0.000 1.046 123 V CA 0.430 62.597 62.300 -0.221 0.000 0.945 123 V CB 1.137 32.512 31.823 -0.747 0.000 0.992 123 V HN 0.470 nan 8.190 nan 0.000 0.471 124 D N 2.999 123.411 120.400 0.021 0.000 2.766 124 D HA 0.340 4.978 4.640 -0.003 0.000 0.244 124 D C 0.280 176.599 176.300 0.031 0.000 1.198 124 D CA 0.042 54.103 54.000 0.101 0.000 0.739 124 D CB 2.177 43.251 40.800 0.455 0.000 1.379 124 D HN 0.428 nan 8.370 nan 0.000 0.437 125 A N 1.299 124.051 122.820 -0.114 0.000 2.123 125 A HA 0.140 4.458 4.320 -0.003 0.000 0.214 125 A C 0.263 177.530 177.584 -0.529 0.000 1.152 125 A CA 1.041 52.868 52.037 -0.348 0.000 0.728 125 A CB -0.297 18.408 19.000 -0.491 0.000 0.814 125 A HN 0.524 nan 8.150 nan 0.000 0.464 126 H N -2.494 116.612 119.070 0.061 0.000 2.670 126 H HA 0.434 4.988 4.556 -0.003 0.000 0.361 126 H C 1.247 176.548 175.328 -0.044 0.000 1.169 126 H CA 0.042 56.090 56.048 -0.000 0.000 1.198 126 H CB 1.290 31.064 29.762 0.020 0.000 1.700 126 H HN 0.110 nan 8.280 nan 0.000 0.542 127 T N -2.749 111.729 114.554 -0.127 0.000 3.014 127 T HA -0.023 4.326 4.350 -0.003 0.000 0.263 127 T C 0.163 174.717 174.700 -0.243 0.000 1.078 127 T CA 0.478 62.294 62.100 -0.474 0.000 1.135 127 T CB -0.200 68.314 68.868 -0.590 0.000 0.895 127 T HN 0.681 nan 8.240 nan 0.000 0.480 128 D N 0.236 120.589 120.400 -0.079 0.000 2.708 128 D HA -0.135 4.504 4.640 -0.003 0.000 0.236 128 D C 0.001 176.221 176.300 -0.134 0.000 1.146 128 D CA 0.363 54.322 54.000 -0.068 0.000 0.662 128 D CB -1.673 39.135 40.800 0.013 0.000 1.059 128 D HN 0.590 nan 8.370 nan 0.000 0.428 129 I N -0.804 119.704 120.570 -0.105 0.000 3.856 129 I HA 0.031 4.199 4.170 -0.003 0.000 0.330 129 I C 0.309 176.404 176.117 -0.037 0.000 1.546 129 I CA -0.282 60.969 61.300 -0.081 0.000 1.132 129 I CB 0.128 38.081 38.000 -0.079 0.000 1.157 129 I HN -0.081 nan 8.210 nan 0.000 0.440 130 N N 1.721 120.416 118.700 -0.008 0.000 2.482 130 N HA 0.137 4.875 4.740 -0.003 0.000 0.260 130 N C 0.168 175.688 175.510 0.018 0.000 1.236 130 N CA 0.465 53.520 53.050 0.009 0.000 0.938 130 N CB 1.125 39.631 38.487 0.031 0.000 1.128 130 N HN 0.237 nan 8.380 nan 0.000 0.448 131 T N -1.793 112.750 114.554 -0.017 0.000 2.923 131 T HA 0.402 4.750 4.350 -0.003 0.000 0.281 131 T C -1.985 172.705 174.700 -0.017 0.000 0.995 131 T CA -1.698 60.352 62.100 -0.084 0.000 0.985 131 T CB 1.707 70.495 68.868 -0.133 0.000 1.114 131 T HN 0.127 nan 8.240 nan 0.000 0.548 132 P HA 0.112 nan 4.420 nan 0.000 0.225 132 P C 1.135 178.483 177.300 0.080 0.000 1.148 132 P CA 0.723 63.880 63.100 0.095 0.000 0.779 132 P CB -0.097 31.694 31.700 0.152 0.000 0.780 133 L N -2.014 119.222 121.223 0.021 0.000 2.416 133 L HA 0.086 4.424 4.340 -0.003 0.000 0.216 133 L C 1.964 178.829 176.870 -0.009 0.000 1.098 133 L CA 1.395 56.237 54.840 0.004 0.000 0.840 133 L CB -0.955 41.096 42.059 -0.012 0.000 0.981 133 L HN 0.060 nan 8.230 nan 0.000 0.462 134 T N -5.558 108.992 114.554 -0.007 0.000 3.023 134 T HA 0.034 4.382 4.350 -0.003 0.000 0.253 134 T C 0.953 175.656 174.700 0.006 0.000 1.038 134 T CA -0.071 62.024 62.100 -0.009 0.000 0.962 134 T CB -0.032 68.829 68.868 -0.013 0.000 1.018 134 T HN 0.023 nan 8.240 nan 0.000 0.521 135 T N 2.302 116.870 114.554 0.024 0.000 2.900 135 T HA 0.318 4.666 4.350 -0.003 0.000 0.307 135 T C 1.436 176.153 174.700 0.029 0.000 1.065 135 T CA 0.710 62.833 62.100 0.038 0.000 1.105 135 T CB 0.983 69.893 68.868 0.070 0.000 0.979 135 T HN 0.519 nan 8.240 nan 0.000 0.544 136 T N -0.562 114.010 114.554 0.030 0.000 2.978 136 T HA 0.082 4.430 4.350 -0.003 0.000 0.248 136 T C 2.110 176.828 174.700 0.030 0.000 1.018 136 T CA 0.508 62.621 62.100 0.022 0.000 1.026 136 T CB -0.222 68.655 68.868 0.014 0.000 1.032 136 T HN 0.575 nan 8.240 nan 0.000 0.485 137 S N 1.143 116.869 115.700 0.043 0.000 2.458 137 S HA 0.409 4.877 4.470 -0.003 0.000 0.223 137 S C 2.182 176.816 174.600 0.057 0.000 1.019 137 S CA 0.692 58.921 58.200 0.049 0.000 0.937 137 S CB -0.728 62.511 63.200 0.065 0.000 0.788 137 S HN 1.257 nan 8.310 nan 0.000 0.511 138 G N 1.781 110.625 108.800 0.073 0.000 2.184 138 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.264 138 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.264 138 G C -0.262 174.702 174.900 0.105 0.000 0.975 138 G CA 0.091 45.245 45.100 0.090 0.000 0.642 138 G HN 0.554 nan 8.290 nan 0.000 0.536 139 N N 0.448 119.213 118.700 0.108 0.000 2.430 139 N HA 0.388 5.126 4.740 -0.003 0.000 0.265 139 N C 1.530 177.157 175.510 0.195 0.000 1.100 139 N CA -0.285 52.831 53.050 0.110 0.000 0.961 139 N CB 1.327 39.857 38.487 0.072 0.000 1.075 139 N HN 0.180 nan 8.380 nan 0.000 0.478 140 L N 1.503 122.828 121.223 0.171 0.000 2.362 140 L HA -0.139 4.199 4.340 -0.003 0.000 0.219 140 L C 1.883 178.893 176.870 0.233 0.000 1.134 140 L CA 0.897 55.838 54.840 0.168 0.000 0.807 140 L CB -0.417 41.726 42.059 0.140 0.000 0.927 140 L HN 0.713 nan 8.230 nan 0.000 0.447 141 H N -2.510 116.631 119.070 0.119 0.000 2.563 141 H HA 0.075 4.630 4.556 -0.003 0.000 0.272 141 H C 1.425 176.843 175.328 0.149 0.000 1.005 141 H CA 0.352 56.498 56.048 0.163 0.000 1.171 141 H CB 0.039 29.905 29.762 0.173 0.000 1.351 141 H HN 0.188 nan 8.280 nan 0.000 0.602 142 G N 0.104 109.018 108.800 0.191 0.000 3.863 142 G HA2 0.107 4.065 3.960 -0.003 0.000 0.290 142 G HA3 0.107 4.065 3.960 -0.003 0.000 0.290 142 G C 0.441 175.381 174.900 0.067 0.000 1.018 142 G CA -0.304 44.813 45.100 0.028 0.000 0.824 142 G HN 0.451 nan 8.290 nan 0.000 0.507 143 Q N -0.238 119.625 119.800 0.105 0.000 2.081 143 Q HA 0.090 4.429 4.340 -0.003 0.000 0.220 143 Q C -1.268 174.827 176.000 0.158 0.000 0.775 143 Q CA -0.641 55.252 55.803 0.150 0.000 0.983 143 Q CB 1.256 30.169 28.738 0.292 0.000 1.188 143 Q HN 0.258 nan 8.270 nan 0.000 0.458 144 P HA -0.191 nan 4.420 nan 0.000 0.216 144 P C 1.356 178.669 177.300 0.022 0.000 1.154 144 P CA 1.292 64.407 63.100 0.025 0.000 0.865 144 P CB 0.156 31.938 31.700 0.138 0.000 0.789 145 V N 1.165 120.992 119.914 -0.145 0.000 2.515 145 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 145 V C 3.074 179.124 176.094 -0.073 0.000 1.058 145 V CA 2.279 64.451 62.300 -0.214 0.000 1.064 145 V CB -1.713 29.858 31.823 -0.420 0.000 0.675 145 V HN 0.318 nan 8.190 nan 0.000 0.461 146 S N 0.379 116.075 115.700 -0.007 0.000 2.368 146 S HA -0.195 4.273 4.470 -0.003 0.000 0.225 146 S C 1.874 176.415 174.600 -0.098 0.000 1.030 146 S CA 1.442 59.604 58.200 -0.062 0.000 0.999 146 S CB -0.806 62.333 63.200 -0.101 0.000 0.844 146 S HN 0.447 nan 8.310 nan 0.000 0.459 147 F N 1.702 121.544 119.950 -0.180 0.000 2.333 147 F HA 0.219 4.745 4.527 -0.002 0.000 0.300 147 F C 1.985 177.680 175.800 -0.175 0.000 1.083 147 F CA 0.611 58.482 58.000 -0.216 0.000 1.395 147 F CB -0.401 38.431 39.000 -0.279 0.000 1.056 147 F HN 0.198 nan 8.300 nan 0.000 0.529 148 L N -1.129 120.119 121.223 0.042 0.000 2.354 148 L HA 0.092 4.430 4.340 -0.003 0.000 0.212 148 L C 0.639 177.481 176.870 -0.047 0.000 1.091 148 L CA 0.019 54.852 54.840 -0.013 0.000 0.828 148 L CB -0.174 41.883 42.059 -0.004 0.000 0.973 148 L HN -0.098 nan 8.230 nan 0.000 0.461 149 L N 1.045 122.229 121.223 -0.064 0.000 2.410 149 L HA 0.020 4.358 4.340 -0.003 0.000 0.273 149 L C 1.314 178.142 176.870 -0.070 0.000 1.144 149 L CA 0.111 54.910 54.840 -0.069 0.000 0.863 149 L CB 0.878 42.892 42.059 -0.074 0.000 1.140 149 L HN 0.132 nan 8.230 nan 0.000 0.463 150 K N 2.010 122.375 120.400 -0.058 0.000 2.097 150 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 150 K C 1.451 178.017 176.600 -0.057 0.000 1.049 150 K CA 1.343 57.597 56.287 -0.055 0.000 0.933 150 K CB 0.128 32.602 32.500 -0.043 0.000 0.717 150 K HN 0.526 nan 8.250 nan 0.000 0.442 151 E N 0.507 120.675 120.200 -0.054 0.000 2.268 151 E HA -0.119 4.229 4.350 -0.003 0.000 0.195 151 E C 1.230 177.794 176.600 -0.060 0.000 0.995 151 E CA 0.635 57.004 56.400 -0.052 0.000 0.836 151 E CB 0.072 29.743 29.700 -0.048 0.000 0.763 151 E HN 0.039 nan 8.360 nan 0.000 0.491 152 L N 0.450 121.627 121.223 -0.075 0.000 2.567 152 L HA 0.090 4.428 4.340 -0.003 0.000 0.225 152 L C 0.666 177.469 176.870 -0.112 0.000 1.119 152 L CA 0.409 55.193 54.840 -0.092 0.000 0.871 152 L CB -0.357 41.635 42.059 -0.111 0.000 1.036 152 L HN -0.084 nan 8.230 nan 0.000 0.459 153 K N 0.117 120.457 120.400 -0.100 0.000 2.402 153 K HA 0.281 4.599 4.320 -0.003 0.000 0.279 153 K C 1.026 177.575 176.600 -0.086 0.000 1.082 153 K CA 1.006 57.232 56.287 -0.102 0.000 1.080 153 K CB -0.157 32.295 32.500 -0.080 0.000 0.899 153 K HN 0.282 nan 8.250 nan 0.000 0.469 154 G N 4.326 113.068 108.800 -0.096 0.000 2.428 154 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.199 154 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.199 154 G C 0.659 175.513 174.900 -0.077 0.000 1.005 154 G CA -0.226 44.831 45.100 -0.073 0.000 0.671 154 G HN 0.559 nan 8.290 nan 0.000 0.485 155 K N 0.496 120.838 120.400 -0.097 0.000 2.356 155 K HA 0.360 4.678 4.320 -0.003 0.000 0.195 155 K C 0.978 177.493 176.600 -0.141 0.000 1.037 155 K CA 0.250 56.480 56.287 -0.095 0.000 1.014 155 K CB 0.445 32.893 32.500 -0.087 0.000 0.815 155 K HN 0.442 nan 8.250 nan 0.000 0.507 156 I N 5.243 125.692 120.570 -0.202 0.000 2.301 156 I HA 0.152 4.320 4.170 -0.003 0.000 0.292 156 I C -2.008 173.979 176.117 -0.216 0.000 1.046 156 I CA -2.757 58.357 61.300 -0.311 0.000 1.282 156 I CB 0.218 37.932 38.000 -0.477 0.000 1.409 156 I HN -0.103 nan 8.210 nan 0.000 0.484 157 P HA 0.156 nan 4.420 nan 0.000 0.274 157 P C -0.587 176.632 177.300 -0.135 0.000 1.237 157 P CA -0.478 62.601 63.100 -0.035 0.000 0.793 157 P CB 1.085 32.878 31.700 0.155 0.000 0.977 158 D N 0.814 121.159 120.400 -0.090 0.000 2.412 158 D HA 0.120 4.759 4.640 -0.003 0.000 0.257 158 D C -0.121 175.909 176.300 -0.449 0.000 1.217 158 D CA 0.457 54.362 54.000 -0.158 0.000 0.897 158 D CB 0.450 41.218 40.800 -0.053 0.000 1.132 158 D HN 0.026 nan 8.370 nan 0.000 0.493 159 V N 5.170 124.804 119.914 -0.467 0.000 2.448 159 V HA 0.231 4.349 4.120 -0.003 0.000 0.295 159 V C -2.129 173.881 176.094 -0.140 0.000 1.025 159 V CA -1.956 59.895 62.300 -0.748 0.000 0.859 159 V CB 1.845 33.391 31.823 -0.461 0.000 0.988 159 V HN 0.326 nan 8.190 nan 0.000 0.431 160 P HA 0.175 nan 4.420 nan 0.000 0.258 160 P C 0.975 178.319 177.300 0.072 0.000 1.172 160 P CA 1.626 64.747 63.100 0.034 0.000 0.762 160 P CB 0.322 32.071 31.700 0.081 0.000 0.764 161 G N 1.999 110.804 108.800 0.008 0.000 2.218 161 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.216 161 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.216 161 G C 0.264 174.958 174.900 -0.342 0.000 0.994 161 G CA -0.475 44.504 45.100 -0.202 0.000 0.637 161 G HN 0.437 nan 8.290 nan 0.000 0.505 162 F N 1.891 121.899 119.950 0.095 0.000 2.814 162 F HA 0.330 4.855 4.527 -0.003 0.000 0.326 162 F C 1.906 177.595 175.800 -0.184 0.000 1.159 162 F CA 0.395 58.351 58.000 -0.074 0.000 1.234 162 F CB 0.753 39.729 39.000 -0.040 0.000 1.016 162 F HN 0.182 nan 8.300 nan 0.000 0.510 163 S N 0.044 115.814 115.700 0.117 0.000 2.474 163 S HA -0.155 4.313 4.470 -0.003 0.000 0.235 163 S C 1.745 176.388 174.600 0.072 0.000 0.997 163 S CA 0.605 58.849 58.200 0.073 0.000 0.949 163 S CB -0.682 62.574 63.200 0.094 0.000 0.766 163 S HN 0.689 nan 8.310 nan 0.000 0.517 164 W N 1.955 123.285 121.300 0.051 0.000 2.584 164 W HA 0.321 4.980 4.660 -0.002 0.000 0.264 164 W C -0.267 176.292 176.519 0.065 0.000 1.264 164 W CA -0.403 56.965 57.345 0.039 0.000 1.306 164 W CB -1.069 28.397 29.460 0.010 0.000 1.110 164 W HN -0.027 nan 8.180 nan 0.000 0.606 165 V N 3.351 122.794 119.914 -0.785 0.000 2.585 165 V HA 0.154 4.272 4.120 -0.003 0.000 0.296 165 V C 0.189 176.127 176.094 -0.261 0.000 1.035 165 V CA 0.780 62.652 62.300 -0.712 0.000 1.084 165 V CB 0.690 32.085 31.823 -0.713 0.000 0.953 165 V HN -0.016 nan 8.190 nan 0.000 0.483 166 T N 6.844 121.301 114.554 -0.162 0.000 2.906 166 T HA 0.354 4.702 4.350 -0.003 0.000 0.302 166 T C -2.542 172.117 174.700 -0.069 0.000 1.002 166 T CA -1.063 60.989 62.100 -0.080 0.000 0.988 166 T CB 1.534 70.387 68.868 -0.024 0.000 0.972 166 T HN 0.462 nan 8.240 nan 0.000 0.447 167 P HA -0.027 nan 4.420 nan 0.000 0.255 167 P C 0.814 178.090 177.300 -0.040 0.000 1.151 167 P CA 0.057 63.121 63.100 -0.060 0.000 0.767 167 P CB -0.009 31.651 31.700 -0.067 0.000 0.736 168 C N 2.554 121.836 119.300 -0.031 0.000 3.065 168 C HA 0.443 4.901 4.460 -0.003 0.000 0.285 168 C C 0.656 175.628 174.990 -0.029 0.000 1.257 168 C CA -0.529 58.476 59.018 -0.022 0.000 1.691 168 C CB -1.302 26.434 27.740 -0.007 0.000 2.089 168 C HN 0.491 nan 8.230 nan 0.000 0.630 169 I N -0.545 120.004 120.570 -0.034 0.000 2.647 169 I HA 0.695 4.864 4.170 -0.003 0.000 0.295 169 I C -0.371 175.724 176.117 -0.037 0.000 1.078 169 I CA -1.014 60.265 61.300 -0.035 0.000 1.048 169 I CB 1.340 39.319 38.000 -0.036 0.000 1.239 169 I HN -0.097 nan 8.210 nan 0.000 0.421 170 S N 2.554 118.236 115.700 -0.031 0.000 2.646 170 S HA 0.625 5.093 4.470 -0.003 0.000 0.276 170 S C 1.386 175.973 174.600 -0.022 0.000 1.222 170 S CA -0.128 58.055 58.200 -0.029 0.000 1.014 170 S CB 1.610 64.794 63.200 -0.026 0.000 0.991 170 S HN 0.956 nan 8.310 nan 0.000 0.533 171 A N 1.671 124.479 122.820 -0.020 0.000 2.024 171 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 171 A C 1.932 179.539 177.584 0.038 0.000 1.164 171 A CA 1.800 53.834 52.037 -0.005 0.000 0.643 171 A CB -0.642 18.351 19.000 -0.010 0.000 0.806 171 A HN 0.868 nan 8.150 nan 0.000 0.451 172 K N -1.028 119.394 120.400 0.036 0.000 2.432 172 K HA -0.026 4.292 4.320 -0.003 0.000 0.196 172 K C -0.282 176.365 176.600 0.077 0.000 1.038 172 K CA 1.259 57.588 56.287 0.070 0.000 0.986 172 K CB 0.044 32.538 32.500 -0.009 0.000 0.782 172 K HN 0.250 nan 8.250 nan 0.000 0.485 173 D N 1.222 121.652 120.400 0.050 0.000 2.525 173 D HA 0.194 4.832 4.640 -0.003 0.000 0.229 173 D C -0.475 175.873 176.300 0.079 0.000 1.202 173 D CA -0.001 54.028 54.000 0.049 0.000 0.828 173 D CB 0.447 41.247 40.800 -0.001 0.000 1.008 173 D HN 0.302 nan 8.370 nan 0.000 0.493 174 I N 0.213 120.842 120.570 0.099 0.000 2.686 174 I HA 0.329 4.497 4.170 -0.003 0.000 0.295 174 I C -1.649 174.471 176.117 0.005 0.000 1.114 174 I CA -0.793 60.515 61.300 0.014 0.000 1.038 174 I CB 2.357 40.276 38.000 -0.134 0.000 1.238 174 I HN -0.383 nan 8.210 nan 0.000 0.420 175 V N 7.032 126.946 119.914 0.001 0.000 2.588 175 V HA 0.426 4.544 4.120 -0.003 0.000 0.304 175 V C -1.122 175.016 176.094 0.074 0.000 1.042 175 V CA -0.551 61.774 62.300 0.042 0.000 0.877 175 V CB 1.697 33.616 31.823 0.160 0.000 0.996 175 V HN 0.532 nan 8.190 nan 0.000 0.425 176 Y N 4.364 124.792 120.300 0.212 0.000 2.352 176 Y HA 0.723 5.271 4.550 -0.003 0.000 0.326 176 Y C 0.233 176.306 175.900 0.290 0.000 1.166 176 Y CA -0.874 57.377 58.100 0.252 0.000 1.182 176 Y CB 1.572 40.147 38.460 0.192 0.000 1.216 176 Y HN 0.419 nan 8.280 nan 0.000 0.474 177 I N 1.358 122.180 120.570 0.421 0.000 2.586 177 I HA 0.430 4.598 4.170 -0.003 0.000 0.288 177 I C 0.334 176.549 176.117 0.164 0.000 1.147 177 I CA -0.364 61.102 61.300 0.278 0.000 1.047 177 I CB 2.076 40.171 38.000 0.157 0.000 1.244 177 I HN 0.785 nan 8.210 nan 0.000 0.429 178 G N 5.111 113.995 108.800 0.139 0.000 2.231 178 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.206 178 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.206 178 G C 0.183 175.093 174.900 0.018 0.000 0.996 178 G CA -0.725 44.408 45.100 0.055 0.000 0.645 178 G HN 0.458 nan 8.290 nan 0.000 0.498 179 L N 1.033 122.271 121.223 0.026 0.000 2.640 179 L HA 0.222 4.561 4.340 -0.003 0.000 0.280 179 L C 1.725 178.547 176.870 -0.081 0.000 1.229 179 L CA 1.462 56.258 54.840 -0.073 0.000 0.919 179 L CB 0.157 42.137 42.059 -0.132 0.000 1.168 179 L HN 0.616 nan 8.230 nan 0.000 0.496 180 R N 0.442 120.863 120.500 -0.132 0.000 2.433 180 R HA 0.220 4.559 4.340 -0.003 0.000 0.322 180 R C -0.712 175.523 176.300 -0.108 0.000 0.808 180 R CA -0.460 55.580 56.100 -0.101 0.000 1.046 180 R CB 0.205 30.464 30.300 -0.068 0.000 1.740 180 R HN 0.520 nan 8.270 nan 0.000 0.490 181 D N 1.225 121.545 120.400 -0.133 0.000 2.668 181 D HA 0.194 4.833 4.640 -0.003 0.000 0.247 181 D C -1.440 174.856 176.300 -0.007 0.000 1.268 181 D CA -0.240 53.730 54.000 -0.050 0.000 0.842 181 D CB 1.608 42.415 40.800 0.011 0.000 1.399 181 D HN 0.047 nan 8.370 nan 0.000 0.530 182 V N 1.873 121.748 119.914 -0.066 0.000 2.435 182 V HA 0.434 4.552 4.120 -0.003 0.000 0.290 182 V C 0.339 176.406 176.094 -0.045 0.000 1.030 182 V CA -0.906 61.350 62.300 -0.074 0.000 0.881 182 V CB 1.697 33.428 31.823 -0.153 0.000 0.983 182 V HN 0.333 nan 8.190 nan 0.000 0.445 183 D N 5.639 126.029 120.400 -0.017 0.000 2.399 183 D HA 0.193 4.831 4.640 -0.003 0.000 0.241 183 D C -1.464 174.842 176.300 0.011 0.000 1.133 183 D CA -1.193 52.805 54.000 -0.003 0.000 0.890 183 D CB 1.052 41.855 40.800 0.004 0.000 1.201 183 D HN 0.273 nan 8.370 nan 0.000 0.432 184 P HA -0.143 nan 4.420 nan 0.000 0.216 184 P C 1.326 178.675 177.300 0.082 0.000 1.154 184 P CA 1.530 64.656 63.100 0.043 0.000 0.865 184 P CB 0.190 31.898 31.700 0.013 0.000 0.789 185 G N -0.492 108.334 108.800 0.043 0.000 2.421 185 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 185 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 185 G C 1.419 176.368 174.900 0.082 0.000 1.143 185 G CA 0.418 45.550 45.100 0.053 0.000 0.784 185 G HN 0.290 nan 8.290 nan 0.000 0.541 186 E N -0.594 119.630 120.200 0.039 0.000 2.150 186 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 186 E C 2.050 178.646 176.600 -0.007 0.000 0.985 186 E CA 0.494 56.891 56.400 -0.005 0.000 0.814 186 E CB -0.242 29.429 29.700 -0.049 0.000 0.752 186 E HN 0.603 nan 8.360 nan 0.000 0.466 187 H N -0.391 118.636 119.070 -0.071 0.000 2.357 187 H HA -0.159 4.395 4.556 -0.003 0.000 0.301 187 H C 2.020 177.325 175.328 -0.040 0.000 1.082 187 H CA 1.300 57.285 56.048 -0.105 0.000 1.342 187 H CB 0.023 29.734 29.762 -0.085 0.000 1.389 187 H HN 0.204 nan 8.280 nan 0.000 0.511 188 Y N 1.451 121.674 120.300 -0.129 0.000 2.207 188 Y HA -0.207 4.341 4.550 -0.004 0.000 0.287 188 Y C 2.414 178.226 175.900 -0.147 0.000 1.156 188 Y CA 1.742 59.751 58.100 -0.152 0.000 1.182 188 Y CB -0.431 37.989 38.460 -0.067 0.000 0.979 188 Y HN 0.159 nan 8.280 nan 0.000 0.521 189 I N -0.756 119.768 120.570 -0.077 0.000 2.202 189 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 189 I C 2.378 178.390 176.117 -0.175 0.000 1.091 189 I CA 1.007 62.229 61.300 -0.130 0.000 1.368 189 I CB -0.529 37.451 38.000 -0.034 0.000 1.058 189 I HN 0.234 nan 8.210 nan 0.000 0.410 190 L N 0.698 121.819 121.223 -0.169 0.000 1.956 190 L HA -0.272 4.066 4.340 -0.003 0.000 0.216 190 L C 2.823 179.614 176.870 -0.131 0.000 1.073 190 L CA 1.574 56.336 54.840 -0.130 0.000 0.762 190 L CB -0.636 41.281 42.059 -0.237 0.000 0.889 190 L HN 0.207 nan 8.230 nan 0.000 0.433 191 K N -0.571 119.674 120.400 -0.258 0.000 2.032 191 K HA -0.139 4.179 4.320 -0.003 0.000 0.209 191 K C 2.038 178.492 176.600 -0.243 0.000 1.048 191 K CA 1.935 58.082 56.287 -0.233 0.000 0.927 191 K CB -1.071 31.214 32.500 -0.359 0.000 0.712 191 K HN 0.338 nan 8.250 nan 0.000 0.441 192 T N 2.441 116.764 114.554 -0.386 0.000 2.652 192 T HA -0.079 4.269 4.350 -0.003 0.000 0.267 192 T C 1.958 176.529 174.700 -0.215 0.000 1.039 192 T CA 1.183 63.052 62.100 -0.386 0.000 1.153 192 T CB -0.182 68.292 68.868 -0.657 0.000 0.863 192 T HN 0.119 nan 8.240 nan 0.000 0.428 193 L N 0.232 121.352 121.223 -0.171 0.000 2.478 193 L HA 0.206 4.544 4.340 -0.003 0.000 0.223 193 L C 1.805 178.640 176.870 -0.057 0.000 1.140 193 L CA 0.448 55.230 54.840 -0.096 0.000 0.842 193 L CB -0.630 41.386 42.059 -0.073 0.000 0.953 193 L HN 0.532 nan 8.230 nan 0.000 0.452 194 G N 1.396 110.161 108.800 -0.059 0.000 2.225 194 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.264 194 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.264 194 G C 0.135 175.042 174.900 0.012 0.000 1.060 194 G CA -0.235 44.850 45.100 -0.025 0.000 0.833 194 G HN 0.297 nan 8.290 nan 0.000 0.498 195 I N 0.039 120.635 120.570 0.044 0.000 2.556 195 I HA 0.168 4.336 4.170 -0.003 0.000 0.284 195 I C 0.989 177.156 176.117 0.083 0.000 1.114 195 I CA -0.477 60.872 61.300 0.081 0.000 1.418 195 I CB 0.789 38.869 38.000 0.134 0.000 1.394 195 I HN 0.046 nan 8.210 nan 0.000 0.552 196 K N 7.409 127.754 120.400 -0.091 0.000 2.412 196 K HA 0.138 4.456 4.320 -0.003 0.000 0.281 196 K C -1.142 175.380 176.600 -0.131 0.000 1.027 196 K CA 0.379 56.440 56.287 -0.377 0.000 0.989 196 K CB 0.209 32.175 32.500 -0.890 0.000 0.935 196 K HN 0.439 nan 8.250 nan 0.000 0.475 197 Y N 1.327 121.439 120.300 -0.312 0.000 2.552 197 Y HA 0.556 5.103 4.550 -0.004 0.000 0.337 197 Y C -1.577 174.085 175.900 -0.397 0.000 1.094 197 Y CA -1.520 56.501 58.100 -0.130 0.000 1.028 197 Y CB 0.865 39.339 38.460 0.023 0.000 1.321 197 Y HN 0.323 nan 8.280 nan 0.000 0.456 198 F N 2.903 122.972 119.950 0.198 0.000 2.451 198 F HA 0.494 5.019 4.527 -0.003 0.000 0.367 198 F C 0.536 176.445 175.800 0.181 0.000 1.100 198 F CA -0.685 57.383 58.000 0.114 0.000 1.171 198 F CB 1.296 40.327 39.000 0.050 0.000 1.405 198 F HN 0.724 nan 8.300 nan 0.000 0.482 199 S N 1.995 117.904 115.700 0.348 0.000 2.617 199 S HA 0.138 4.606 4.470 -0.003 0.000 0.259 199 S C 1.535 176.228 174.600 0.155 0.000 1.301 199 S CA -0.740 57.581 58.200 0.202 0.000 0.984 199 S CB 0.733 64.014 63.200 0.136 0.000 0.954 199 S HN 0.479 nan 8.310 nan 0.000 0.572 200 M N 0.924 120.576 119.600 0.087 0.000 2.267 200 M HA -0.078 4.400 4.480 -0.003 0.000 0.263 200 M C 2.187 178.532 176.300 0.076 0.000 1.063 200 M CA 1.525 56.868 55.300 0.072 0.000 1.090 200 M CB -2.449 30.175 32.600 0.040 0.000 1.392 200 M HN 0.846 nan 8.290 nan 0.000 0.422 201 T N 0.296 114.896 114.554 0.077 0.000 2.708 201 T HA -0.150 4.198 4.350 -0.003 0.000 0.266 201 T C 1.741 176.494 174.700 0.087 0.000 1.037 201 T CA 1.587 63.729 62.100 0.069 0.000 1.146 201 T CB -0.084 68.823 68.868 0.065 0.000 0.865 201 T HN 0.304 nan 8.240 nan 0.000 0.435 202 E N 0.600 120.875 120.200 0.126 0.000 2.072 202 E HA -0.043 4.305 4.350 -0.003 0.000 0.191 202 E C 2.327 179.025 176.600 0.164 0.000 0.985 202 E CA 0.493 56.988 56.400 0.159 0.000 0.801 202 E CB -0.625 29.212 29.700 0.228 0.000 0.750 202 E HN 0.249 nan 8.360 nan 0.000 0.452 203 V N 1.693 121.698 119.914 0.151 0.000 2.407 203 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 203 V C 1.472 177.599 176.094 0.054 0.000 1.055 203 V CA 1.965 64.319 62.300 0.090 0.000 1.049 203 V CB -0.468 31.401 31.823 0.077 0.000 0.662 203 V HN 0.230 nan 8.190 nan 0.000 0.455 204 D N -0.340 120.094 120.400 0.057 0.000 2.144 204 D HA -0.148 4.491 4.640 -0.003 0.000 0.200 204 D C 2.267 178.588 176.300 0.034 0.000 0.978 204 D CA 1.272 55.295 54.000 0.039 0.000 0.833 204 D CB -0.182 40.641 40.800 0.038 0.000 0.961 204 D HN 0.392 nan 8.370 nan 0.000 0.470 205 R N 0.477 121.005 120.500 0.046 0.000 2.055 205 R HA -0.021 4.317 4.340 -0.003 0.000 0.228 205 R C 2.379 178.700 176.300 0.036 0.000 1.143 205 R CA 0.845 56.969 56.100 0.041 0.000 0.945 205 R CB -0.238 30.092 30.300 0.049 0.000 0.841 205 R HN 0.131 nan 8.270 nan 0.000 0.429 206 L N -0.296 120.957 121.223 0.050 0.000 2.162 206 L HA 0.226 4.564 4.340 -0.003 0.000 0.205 206 L C 0.876 177.745 176.870 -0.002 0.000 1.086 206 L CA 0.490 55.352 54.840 0.036 0.000 0.778 206 L CB -0.226 41.873 42.059 0.068 0.000 0.928 206 L HN 0.595 nan 8.230 nan 0.000 0.446 207 G N -0.048 108.746 108.800 -0.010 0.000 2.712 207 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.686 207 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.686 207 G C -0.026 174.828 174.900 -0.076 0.000 1.181 207 G CA -0.315 44.756 45.100 -0.048 0.000 0.762 207 G HN -0.015 nan 8.290 nan 0.000 0.641 208 I N 2.209 122.716 120.570 -0.104 0.000 2.454 208 I HA 0.060 4.228 4.170 -0.003 0.000 0.254 208 I C 2.519 178.575 176.117 -0.102 0.000 1.156 208 I CA 2.931 64.175 61.300 -0.093 0.000 1.433 208 I CB -0.539 37.420 38.000 -0.068 0.000 1.082 208 I HN 0.911 nan 8.210 nan 0.000 0.432 209 G N -0.171 108.488 108.800 -0.236 0.000 2.433 209 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.216 209 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.216 209 G C 1.752 176.648 174.900 -0.006 0.000 1.186 209 G CA 0.941 45.939 45.100 -0.170 0.000 0.779 209 G HN 0.296 nan 8.290 nan 0.000 0.543 210 K N 0.152 120.524 120.400 -0.047 0.000 2.155 210 K HA 0.100 4.418 4.320 -0.003 0.000 0.203 210 K C 2.488 179.027 176.600 -0.101 0.000 1.052 210 K CA 0.586 56.853 56.287 -0.033 0.000 0.948 210 K CB -0.488 32.004 32.500 -0.012 0.000 0.728 210 K HN 0.161 nan 8.250 nan 0.000 0.448 211 V N 0.675 120.475 119.914 -0.189 0.000 2.332 211 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 211 V C 2.213 177.997 176.094 -0.517 0.000 1.055 211 V CA 1.591 63.572 62.300 -0.532 0.000 1.038 211 V CB -0.404 31.157 31.823 -0.437 0.000 0.651 211 V HN 0.356 nan 8.190 nan 0.000 0.450 212 M N -0.759 118.735 119.600 -0.177 0.000 2.288 212 M HA -0.066 4.412 4.480 -0.003 0.000 0.266 212 M C 2.134 178.396 176.300 -0.063 0.000 1.072 212 M CA 1.308 56.549 55.300 -0.098 0.000 1.132 212 M CB -1.039 31.574 32.600 0.022 0.000 1.386 212 M HN 0.538 nan 8.290 nan 0.000 0.432 213 E N 0.669 120.852 120.200 -0.027 0.000 2.072 213 E HA -0.175 4.173 4.350 -0.003 0.000 0.190 213 E C 1.578 178.189 176.600 0.019 0.000 0.982 213 E CA 1.075 57.478 56.400 0.005 0.000 0.803 213 E CB 0.156 29.869 29.700 0.023 0.000 0.755 213 E HN 0.557 nan 8.360 nan 0.000 0.453 214 E N -0.264 119.939 120.200 0.005 0.000 2.152 214 E HA -0.087 4.261 4.350 -0.003 0.000 0.192 214 E C 2.043 178.749 176.600 0.178 0.000 0.983 214 E CA 1.311 57.778 56.400 0.112 0.000 0.818 214 E CB 0.109 29.927 29.700 0.197 0.000 0.758 214 E HN 0.220 nan 8.360 nan 0.000 0.467 215 T N 1.532 116.104 114.554 0.031 0.000 2.701 215 T HA -0.090 4.258 4.350 -0.003 0.000 0.263 215 T C 1.928 176.724 174.700 0.159 0.000 1.040 215 T CA 0.789 62.965 62.100 0.127 0.000 1.147 215 T CB -0.146 68.699 68.868 -0.039 0.000 0.865 215 T HN 0.081 nan 8.240 nan 0.000 0.426 216 L N 0.796 122.061 121.223 0.071 0.000 2.141 216 L HA -0.052 4.286 4.340 -0.003 0.000 0.209 216 L C 2.834 179.749 176.870 0.074 0.000 1.094 216 L CA 0.873 55.748 54.840 0.058 0.000 0.763 216 L CB -0.495 41.568 42.059 0.008 0.000 0.908 216 L HN 0.293 nan 8.230 nan 0.000 0.437 217 S N -0.681 115.074 115.700 0.092 0.000 2.368 217 S HA -0.242 4.227 4.470 -0.003 0.000 0.224 217 S C 2.069 176.737 174.600 0.114 0.000 1.029 217 S CA 0.952 59.202 58.200 0.084 0.000 0.988 217 S CB -0.309 62.943 63.200 0.086 0.000 0.838 217 S HN 0.482 nan 8.310 nan 0.000 0.462 218 Y N 1.539 121.869 120.300 0.050 0.000 2.181 218 Y HA -0.011 4.537 4.550 -0.003 0.000 0.288 218 Y C 1.875 177.794 175.900 0.032 0.000 1.146 218 Y CA 1.812 59.941 58.100 0.049 0.000 1.164 218 Y CB -0.222 38.289 38.460 0.085 0.000 0.982 218 Y HN 0.260 nan 8.280 nan 0.000 0.515 219 L N -0.739 120.576 121.223 0.153 0.000 2.162 219 L HA -0.064 4.274 4.340 -0.003 0.000 0.205 219 L C 1.456 178.313 176.870 -0.021 0.000 1.086 219 L CA 0.711 55.579 54.840 0.047 0.000 0.778 219 L CB -0.098 42.042 42.059 0.134 0.000 0.928 219 L HN 0.214 nan 8.230 nan 0.000 0.446 220 L N -1.213 120.009 121.223 -0.002 0.000 2.769 220 L HA 0.245 4.583 4.340 -0.003 0.000 0.240 220 L C 2.034 178.889 176.870 -0.026 0.000 1.163 220 L CA -0.121 54.708 54.840 -0.018 0.000 0.962 220 L CB -0.088 41.965 42.059 -0.009 0.000 1.258 220 L HN 0.115 nan 8.230 nan 0.000 0.513 221 G N 0.776 109.554 108.800 -0.037 0.000 2.666 221 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.215 221 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.215 221 G C 1.571 176.446 174.900 -0.042 0.000 1.294 221 G CA 0.439 45.518 45.100 -0.035 0.000 0.811 221 G HN 0.222 nan 8.290 nan 0.000 0.594 222 R N 0.662 121.125 120.500 -0.062 0.000 2.119 222 R HA -0.068 4.270 4.340 -0.003 0.000 0.246 222 R C 0.586 176.863 176.300 -0.039 0.000 1.146 222 R CA 1.802 57.870 56.100 -0.053 0.000 0.962 222 R CB -0.347 29.913 30.300 -0.068 0.000 0.863 222 R HN 0.581 nan 8.270 nan 0.000 0.442 223 K N -0.778 119.598 120.400 -0.040 0.000 2.597 223 K HA 0.312 4.630 4.320 -0.003 0.000 0.282 223 K C -1.627 174.958 176.600 -0.026 0.000 0.975 223 K CA -1.044 55.226 56.287 -0.028 0.000 0.867 223 K CB 1.198 33.683 32.500 -0.024 0.000 1.465 223 K HN -0.371 nan 8.250 nan 0.000 0.417 224 K N 1.941 122.329 120.400 -0.020 0.000 2.316 224 K HA 0.238 4.556 4.320 -0.003 0.000 0.289 224 K C -0.788 175.802 176.600 -0.015 0.000 1.070 224 K CA -0.193 56.082 56.287 -0.020 0.000 0.928 224 K CB 0.515 33.003 32.500 -0.021 0.000 1.039 224 K HN 0.654 nan 8.250 nan 0.000 0.480 225 R N 2.430 122.920 120.500 -0.017 0.000 2.808 225 R HA 0.597 4.935 4.340 -0.003 0.000 0.272 225 R C -2.927 173.361 176.300 -0.021 0.000 0.995 225 R CA -2.589 53.504 56.100 -0.012 0.000 0.917 225 R CB -0.719 29.575 30.300 -0.010 0.000 1.217 225 R HN 0.171 nan 8.270 nan 0.000 0.471 226 P HA -0.008 nan 4.420 nan 0.000 0.264 226 P C -0.601 176.696 177.300 -0.006 0.000 1.173 226 P CA 0.492 63.560 63.100 -0.053 0.000 0.761 226 P CB 0.353 31.973 31.700 -0.132 0.000 0.794 227 I N 2.518 123.112 120.570 0.039 0.000 2.433 227 I HA 0.270 4.438 4.170 -0.003 0.000 0.292 227 I C 0.161 176.387 176.117 0.182 0.000 1.001 227 I CA -0.612 60.736 61.300 0.079 0.000 1.119 227 I CB 1.406 39.426 38.000 0.033 0.000 1.289 227 I HN 0.407 nan 8.210 nan 0.000 0.438 228 H N 6.416 125.560 119.070 0.123 0.000 2.595 228 H HA 0.457 5.011 4.556 -0.003 0.000 0.313 228 H C -1.304 174.105 175.328 0.135 0.000 1.023 228 H CA -0.699 55.470 56.048 0.201 0.000 1.218 228 H CB 1.340 31.254 29.762 0.253 0.000 1.403 228 H HN 0.420 nan 8.280 nan 0.000 0.477 229 L N 4.765 125.905 121.223 -0.138 0.000 2.255 229 L HA 0.391 4.729 4.340 -0.003 0.000 0.289 229 L C -0.617 176.194 176.870 -0.099 0.000 1.046 229 L CA 0.081 54.894 54.840 -0.046 0.000 0.816 229 L CB 1.050 43.088 42.059 -0.036 0.000 1.197 229 L HN 0.550 nan 8.230 nan 0.000 0.427 230 S N 5.359 121.061 115.700 0.004 0.000 2.420 230 S HA 0.459 4.927 4.470 -0.003 0.000 0.313 230 S C -0.879 173.606 174.600 -0.192 0.000 1.079 230 S CA -0.375 57.765 58.200 -0.099 0.000 1.104 230 S CB -0.153 62.869 63.200 -0.298 0.000 0.969 230 S HN 0.450 nan 8.310 nan 0.000 0.471 231 F N 4.703 124.503 119.950 -0.250 0.000 2.361 231 F HA 0.381 4.906 4.527 -0.003 0.000 0.364 231 F C -0.070 175.553 175.800 -0.294 0.000 1.117 231 F CA -1.187 56.681 58.000 -0.221 0.000 1.071 231 F CB 0.958 39.869 39.000 -0.148 0.000 1.188 231 F HN 0.419 nan 8.300 nan 0.000 0.464 232 D N 5.025 125.293 120.400 -0.220 0.000 2.317 232 D HA 0.112 4.750 4.640 -0.003 0.000 0.234 232 D C 1.272 177.623 176.300 0.085 0.000 1.112 232 D CA -0.175 53.747 54.000 -0.129 0.000 0.840 232 D CB 1.691 42.485 40.800 -0.010 0.000 1.078 232 D HN 0.456 nan 8.370 nan 0.000 0.486 233 V N 2.122 122.173 119.914 0.228 0.000 2.688 233 V HA -0.217 3.901 4.120 -0.003 0.000 0.256 233 V C 1.281 177.501 176.094 0.209 0.000 1.084 233 V CA 1.983 64.463 62.300 0.301 0.000 1.103 233 V CB -0.759 31.182 31.823 0.196 0.000 0.688 233 V HN 0.564 nan 8.190 nan 0.000 0.480 234 D N 1.010 121.504 120.400 0.156 0.000 2.352 234 D HA 0.097 4.735 4.640 -0.003 0.000 0.232 234 D C 1.842 178.195 176.300 0.088 0.000 1.055 234 D CA 0.893 54.984 54.000 0.152 0.000 0.891 234 D CB -0.327 40.602 40.800 0.214 0.000 0.897 234 D HN 0.469 nan 8.370 nan 0.000 0.529 235 G N -0.054 108.766 108.800 0.034 0.000 2.494 235 G HA2 0.087 4.045 3.960 -0.003 0.000 0.216 235 G HA3 0.087 4.045 3.960 -0.003 0.000 0.216 235 G C 0.726 175.633 174.900 0.013 0.000 1.140 235 G CA -0.115 44.950 45.100 -0.058 0.000 0.801 235 G HN 0.285 nan 8.290 nan 0.000 0.536 236 L N 0.668 121.958 121.223 0.111 0.000 2.379 236 L HA 0.300 4.638 4.340 -0.003 0.000 0.269 236 L C -0.105 176.897 176.870 0.220 0.000 1.084 236 L CA -0.975 53.972 54.840 0.177 0.000 0.802 236 L CB 1.248 43.450 42.059 0.239 0.000 1.175 236 L HN -0.019 nan 8.230 nan 0.000 0.448 237 D N 3.158 123.733 120.400 0.292 0.000 2.488 237 D HA -0.013 4.625 4.640 -0.003 0.000 0.238 237 D C -1.401 175.041 176.300 0.238 0.000 1.138 237 D CA -0.820 53.339 54.000 0.264 0.000 0.873 237 D CB 0.924 41.911 40.800 0.312 0.000 1.183 237 D HN 0.254 nan 8.370 nan 0.000 0.458 238 P HA -0.163 nan 4.420 nan 0.000 0.229 238 P C 0.665 177.969 177.300 0.006 0.000 1.150 238 P CA 0.770 63.919 63.100 0.081 0.000 0.765 238 P CB -0.056 31.678 31.700 0.058 0.000 0.783 239 S N -2.266 113.372 115.700 -0.103 0.000 2.522 239 S HA 0.015 4.483 4.470 -0.003 0.000 0.227 239 S C 1.412 175.730 174.600 -0.469 0.000 0.986 239 S CA 0.303 58.301 58.200 -0.337 0.000 0.929 239 S CB -0.996 61.882 63.200 -0.536 0.000 0.769 239 S HN 0.046 nan 8.310 nan 0.000 0.529 240 F N 2.215 122.208 119.950 0.071 0.000 2.592 240 F HA 0.261 4.786 4.527 -0.003 0.000 0.280 240 F C 1.385 177.243 175.800 0.096 0.000 1.083 240 F CA 0.473 58.529 58.000 0.093 0.000 1.365 240 F CB -0.045 39.057 39.000 0.169 0.000 1.100 240 F HN 0.257 nan 8.300 nan 0.000 0.633 241 T N -1.357 113.360 114.554 0.271 0.000 3.514 241 T HA 0.277 4.625 4.350 -0.003 0.000 0.259 241 T C -2.021 172.756 174.700 0.129 0.000 1.466 241 T CA -1.696 60.518 62.100 0.190 0.000 1.562 241 T CB 0.613 69.607 68.868 0.209 0.000 0.924 241 T HN -0.097 nan 8.240 nan 0.000 0.678 242 P HA 0.079 nan 4.420 nan 0.000 0.221 242 P C 0.750 178.089 177.300 0.064 0.000 1.150 242 P CA 0.379 63.516 63.100 0.062 0.000 0.800 242 P CB -0.033 31.686 31.700 0.031 0.000 0.787 243 A N 0.078 122.938 122.820 0.068 0.000 3.037 243 A HA 0.394 4.712 4.320 -0.003 0.000 0.272 243 A C 0.227 177.856 177.584 0.074 0.000 1.723 243 A CA 0.173 52.247 52.037 0.062 0.000 1.413 243 A CB -1.109 17.923 19.000 0.054 0.000 1.112 243 A HN 0.165 nan 8.150 nan 0.000 0.606 244 T N -0.845 113.758 114.554 0.082 0.000 2.894 244 T HA 0.499 4.847 4.350 -0.003 0.000 0.309 244 T C 1.380 176.139 174.700 0.098 0.000 1.208 244 T CA 0.269 62.427 62.100 0.097 0.000 1.016 244 T CB 1.303 70.243 68.868 0.120 0.000 1.192 244 T HN 0.551 nan 8.240 nan 0.000 0.491 245 G N 1.519 110.384 108.800 0.109 0.000 2.440 245 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.218 245 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.218 245 G C 0.696 175.666 174.900 0.116 0.000 1.154 245 G CA 1.457 46.622 45.100 0.107 0.000 0.767 245 G HN 1.092 nan 8.290 nan 0.000 0.552 246 T N -0.553 114.087 114.554 0.144 0.000 3.226 246 T HA 0.569 4.917 4.350 -0.003 0.000 0.378 246 T C -3.021 171.800 174.700 0.203 0.000 1.380 246 T CA -1.738 60.450 62.100 0.148 0.000 1.396 246 T CB 2.681 71.601 68.868 0.087 0.000 1.044 246 T HN 0.053 nan 8.240 nan 0.000 0.586 247 P HA 0.496 nan 4.420 nan 0.000 0.284 247 P C -0.753 176.616 177.300 0.114 0.000 1.253 247 P CA -0.498 62.681 63.100 0.131 0.000 0.800 247 P CB 1.696 33.454 31.700 0.097 0.000 0.961 248 V N 3.666 123.632 119.914 0.087 0.000 2.531 248 V HA 0.206 4.325 4.120 -0.003 0.000 0.301 248 V C 0.794 176.911 176.094 0.038 0.000 1.034 248 V CA -0.989 61.340 62.300 0.049 0.000 0.865 248 V CB 1.856 33.673 31.823 -0.009 0.000 0.995 248 V HN 0.502 nan 8.190 nan 0.000 0.424 249 V N 1.848 121.782 119.914 0.033 0.000 3.096 249 V HA 0.721 4.839 4.120 -0.003 0.000 0.306 249 V C 1.229 177.342 176.094 0.031 0.000 1.088 249 V CA 0.590 62.909 62.300 0.032 0.000 1.129 249 V CB 0.445 32.282 31.823 0.023 0.000 1.014 249 V HN 1.895 nan 8.190 nan 0.000 0.486 250 G N 1.529 110.355 108.800 0.043 0.000 2.176 250 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.252 250 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.252 250 G C 0.503 175.437 174.900 0.058 0.000 1.024 250 G CA 0.302 45.431 45.100 0.048 0.000 0.755 250 G HN 1.785 nan 8.290 nan 0.000 0.507 251 G N -1.091 107.757 108.800 0.081 0.000 2.508 251 G HA2 0.625 4.583 3.960 -0.003 0.000 0.278 251 G HA3 0.625 4.583 3.960 -0.003 0.000 0.278 251 G C 0.529 175.494 174.900 0.108 0.000 1.389 251 G CA -0.945 44.205 45.100 0.083 0.000 1.050 251 G HN 0.723 nan 8.290 nan 0.000 0.522 252 L N 0.809 122.085 121.223 0.089 0.000 2.453 252 L HA 0.236 4.574 4.340 -0.003 0.000 0.272 252 L C 1.497 178.410 176.870 0.071 0.000 1.182 252 L CA -0.527 54.354 54.840 0.069 0.000 0.858 252 L CB 0.608 42.691 42.059 0.040 0.000 1.120 252 L HN 0.696 nan 8.230 nan 0.000 0.474 253 T N -1.153 113.412 114.554 0.018 0.000 2.788 253 T HA 0.009 4.357 4.350 -0.003 0.000 0.287 253 T C 0.942 175.371 174.700 -0.452 0.000 1.007 253 T CA -0.196 61.823 62.100 -0.134 0.000 1.005 253 T CB 0.562 69.426 68.868 -0.007 0.000 1.012 253 T HN 0.512 nan 8.240 nan 0.000 0.530 254 Y N 1.499 121.048 120.300 -1.252 0.000 2.128 254 Y HA -0.136 4.413 4.550 -0.003 0.000 0.284 254 Y C 2.825 178.518 175.900 -0.345 0.000 1.154 254 Y CA 1.703 59.278 58.100 -0.876 0.000 1.149 254 Y CB -0.263 37.659 38.460 -0.897 0.000 0.976 254 Y HN 0.631 nan 8.280 nan 0.000 0.505 255 R N 0.184 120.611 120.500 -0.122 0.000 2.091 255 R HA -0.183 4.155 4.340 -0.003 0.000 0.238 255 R C 2.174 178.434 176.300 -0.068 0.000 1.136 255 R CA 1.962 58.022 56.100 -0.066 0.000 0.959 255 R CB -0.348 29.957 30.300 0.009 0.000 0.856 255 R HN 0.508 nan 8.270 nan 0.000 0.437 256 E N -0.549 119.614 120.200 -0.061 0.000 2.204 256 E HA -0.115 4.234 4.350 -0.003 0.000 0.194 256 E C 2.042 178.656 176.600 0.024 0.000 0.989 256 E CA 0.972 57.375 56.400 0.005 0.000 0.824 256 E CB -0.085 29.614 29.700 -0.001 0.000 0.756 256 E HN 0.516 nan 8.360 nan 0.000 0.477 257 G N 1.224 109.987 108.800 -0.062 0.000 2.394 257 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.215 257 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.215 257 G C 1.571 176.410 174.900 -0.101 0.000 1.165 257 G CA 0.228 45.320 45.100 -0.014 0.000 0.784 257 G HN 0.076 nan 8.290 nan 0.000 0.535 258 L N -1.031 120.057 121.223 -0.225 0.000 2.156 258 L HA 0.003 4.341 4.340 -0.003 0.000 0.208 258 L C 2.572 179.387 176.870 -0.092 0.000 1.095 258 L CA 0.876 55.586 54.840 -0.217 0.000 0.770 258 L CB -0.478 41.417 42.059 -0.274 0.000 0.914 258 L HN 0.249 nan 8.230 nan 0.000 0.439 259 Y N 1.027 121.256 120.300 -0.118 0.000 2.200 259 Y HA -0.223 4.325 4.550 -0.003 0.000 0.290 259 Y C 2.418 178.284 175.900 -0.057 0.000 1.137 259 Y CA 1.317 59.371 58.100 -0.076 0.000 1.163 259 Y CB -0.145 38.276 38.460 -0.065 0.000 0.988 259 Y HN -0.025 nan 8.280 nan 0.000 0.518 260 I N -0.270 120.276 120.570 -0.041 0.000 2.118 260 I HA -0.407 3.761 4.170 -0.003 0.000 0.241 260 I C 2.448 178.485 176.117 -0.134 0.000 1.070 260 I CA 2.283 63.541 61.300 -0.070 0.000 1.327 260 I CB -0.799 37.238 38.000 0.061 0.000 1.034 260 I HN 0.371 nan 8.210 nan 0.000 0.405 261 T N -1.909 112.582 114.554 -0.104 0.000 2.821 261 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 261 T C 1.610 176.217 174.700 -0.156 0.000 1.046 261 T CA 1.175 63.194 62.100 -0.135 0.000 1.139 261 T CB -0.467 68.293 68.868 -0.180 0.000 0.871 261 T HN 0.414 nan 8.240 nan 0.000 0.454 262 E N 0.771 120.853 120.200 -0.195 0.000 2.106 262 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 262 E C 2.474 178.979 176.600 -0.158 0.000 0.984 262 E CA 0.891 57.193 56.400 -0.164 0.000 0.806 262 E CB -0.007 29.583 29.700 -0.182 0.000 0.750 262 E HN 0.473 nan 8.360 nan 0.000 0.458 263 E N 0.612 120.620 120.200 -0.320 0.000 2.107 263 E HA -0.094 4.255 4.350 -0.003 0.000 0.191 263 E C 2.133 178.637 176.600 -0.160 0.000 0.982 263 E CA 0.599 56.823 56.400 -0.293 0.000 0.809 263 E CB -0.061 29.371 29.700 -0.446 0.000 0.756 263 E HN 0.338 nan 8.360 nan 0.000 0.459 264 I N 0.460 120.950 120.570 -0.134 0.000 2.315 264 I HA -0.278 3.890 4.170 -0.003 0.000 0.248 264 I C 2.445 178.505 176.117 -0.094 0.000 1.117 264 I CA 0.943 62.184 61.300 -0.097 0.000 1.404 264 I CB -0.297 37.654 38.000 -0.082 0.000 1.071 264 I HN 0.072 nan 8.210 nan 0.000 0.419 265 Y N 2.273 122.463 120.300 -0.184 0.000 2.145 265 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 265 Y C 2.260 178.087 175.900 -0.121 0.000 1.145 265 Y CA 1.621 59.617 58.100 -0.174 0.000 1.148 265 Y CB -0.247 38.102 38.460 -0.185 0.000 0.981 265 Y HN -0.040 nan 8.280 nan 0.000 0.507 266 K N -0.231 120.039 120.400 -0.217 0.000 2.515 266 K HA -0.095 4.224 4.320 -0.003 0.000 0.196 266 K C 1.843 178.299 176.600 -0.240 0.000 1.038 266 K CA 1.306 57.435 56.287 -0.264 0.000 0.967 266 K CB -0.263 32.191 32.500 -0.077 0.000 0.780 266 K HN 0.585 nan 8.250 nan 0.000 0.483 267 T N -2.995 111.431 114.554 -0.212 0.000 3.023 267 T HA 0.037 4.386 4.350 -0.003 0.000 0.266 267 T C 1.622 176.215 174.700 -0.179 0.000 1.093 267 T CA 0.733 62.742 62.100 -0.151 0.000 1.129 267 T CB -0.067 68.736 68.868 -0.108 0.000 0.899 267 T HN 0.313 nan 8.240 nan 0.000 0.491 268 G N 1.249 109.883 108.800 -0.276 0.000 2.168 268 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.263 268 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.263 268 G C 0.578 175.386 174.900 -0.153 0.000 0.977 268 G CA 0.487 45.430 45.100 -0.262 0.000 0.659 268 G HN 0.584 nan 8.290 nan 0.000 0.533 269 L N -0.395 120.752 121.223 -0.126 0.000 2.693 269 L HA 0.382 4.720 4.340 -0.003 0.000 0.235 269 L C 1.205 178.040 176.870 -0.057 0.000 1.127 269 L CA -0.637 54.156 54.840 -0.078 0.000 0.914 269 L CB 0.143 42.167 42.059 -0.059 0.000 1.193 269 L HN 0.261 nan 8.230 nan 0.000 0.502 270 L N -0.106 121.073 121.223 -0.073 0.000 2.559 270 L HA -0.077 4.261 4.340 -0.003 0.000 0.274 270 L C 1.079 177.942 176.870 -0.011 0.000 1.205 270 L CA 0.987 55.795 54.840 -0.054 0.000 0.907 270 L CB 1.052 43.044 42.059 -0.112 0.000 1.153 270 L HN -0.044 nan 8.230 nan 0.000 0.490 271 S N 2.286 118.007 115.700 0.036 0.000 2.670 271 S HA 0.485 4.953 4.470 -0.003 0.000 0.241 271 S C 0.334 174.879 174.600 -0.092 0.000 1.077 271 S CA 0.304 58.527 58.200 0.037 0.000 0.899 271 S CB 0.159 63.461 63.200 0.169 0.000 0.835 271 S HN 0.895 nan 8.310 nan 0.000 0.481 272 G N 1.211 109.995 108.800 -0.026 0.000 2.667 272 G HA2 0.649 4.607 3.960 -0.003 0.000 0.298 272 G HA3 0.649 4.607 3.960 -0.003 0.000 0.298 272 G C -2.159 172.530 174.900 -0.352 0.000 1.377 272 G CA -0.477 44.489 45.100 -0.224 0.000 0.964 272 G HN 0.356 nan 8.290 nan 0.000 0.493 273 L N 0.711 121.765 121.223 -0.281 0.000 2.482 273 L HA 0.711 5.049 4.340 -0.003 0.000 0.263 273 L C -1.812 174.984 176.870 -0.124 0.000 0.957 273 L CA -0.706 53.999 54.840 -0.225 0.000 0.836 273 L CB 2.518 44.527 42.059 -0.082 0.000 1.324 273 L HN 0.407 nan 8.230 nan 0.000 0.406 274 D N 5.987 126.328 120.400 -0.098 0.000 2.505 274 D HA 0.478 5.117 4.640 -0.003 0.000 0.249 274 D C -0.648 175.642 176.300 -0.017 0.000 1.082 274 D CA -0.014 53.982 54.000 -0.007 0.000 0.839 274 D CB 2.642 43.477 40.800 0.058 0.000 1.317 274 D HN 0.325 nan 8.370 nan 0.000 0.497 275 I N 3.403 123.965 120.570 -0.014 0.000 2.460 275 I HA 0.214 4.382 4.170 -0.003 0.000 0.277 275 I C -0.143 175.958 176.117 -0.027 0.000 1.057 275 I CA -0.383 60.902 61.300 -0.025 0.000 1.179 275 I CB 0.244 38.223 38.000 -0.036 0.000 1.329 275 I HN 0.157 nan 8.210 nan 0.000 0.478 276 M N 3.996 123.540 119.600 -0.093 0.000 2.706 276 M HA 0.443 4.921 4.480 -0.003 0.000 0.304 276 M C 0.953 177.226 176.300 -0.045 0.000 1.217 276 M CA -0.350 54.877 55.300 -0.122 0.000 0.922 276 M CB 0.711 33.071 32.600 -0.401 0.000 1.637 276 M HN 0.295 nan 8.290 nan 0.000 0.492 277 E N -1.333 118.876 120.200 0.015 0.000 3.170 277 E HA -0.129 4.219 4.350 -0.003 0.000 0.284 277 E C -0.776 175.873 176.600 0.082 0.000 0.967 277 E CA 0.332 56.778 56.400 0.077 0.000 0.919 277 E CB -2.276 27.481 29.700 0.096 0.000 1.469 277 E HN 0.510 nan 8.360 nan 0.000 0.444 278 V N 2.124 122.078 119.914 0.067 0.000 2.470 278 V HA 0.163 4.281 4.120 -0.003 0.000 0.276 278 V C 0.819 176.950 176.094 0.062 0.000 1.040 278 V CA -0.069 62.271 62.300 0.066 0.000 1.008 278 V CB 1.166 33.021 31.823 0.054 0.000 0.990 278 V HN 0.138 nan 8.190 nan 0.000 0.477 279 N N 7.085 125.822 118.700 0.061 0.000 2.746 279 N HA 0.337 5.075 4.740 -0.003 0.000 0.250 279 N C -2.037 173.499 175.510 0.043 0.000 1.146 279 N CA -1.905 51.175 53.050 0.050 0.000 0.828 279 N CB 2.287 40.804 38.487 0.051 0.000 1.158 279 N HN 0.175 nan 8.380 nan 0.000 0.519 280 P HA -0.196 nan 4.420 nan 0.000 0.217 280 P C 1.234 178.550 177.300 0.027 0.000 1.162 280 P CA 1.776 64.895 63.100 0.032 0.000 0.901 280 P CB 0.124 31.840 31.700 0.028 0.000 0.793 281 S N -1.508 114.206 115.700 0.023 0.000 2.584 281 S HA -0.067 4.401 4.470 -0.003 0.000 0.240 281 S C 1.471 176.083 174.600 0.020 0.000 0.975 281 S CA 0.809 59.020 58.200 0.019 0.000 0.949 281 S CB -1.328 61.880 63.200 0.014 0.000 0.761 281 S HN 0.116 nan 8.310 nan 0.000 0.536 282 L N 0.867 122.106 121.223 0.026 0.000 2.640 282 L HA 0.352 4.690 4.340 -0.003 0.000 0.230 282 L C 1.285 178.172 176.870 0.030 0.000 1.123 282 L CA -0.207 54.650 54.840 0.029 0.000 0.900 282 L CB -0.350 41.732 42.059 0.037 0.000 1.146 282 L HN 0.397 nan 8.230 nan 0.000 0.484 283 G N -0.191 108.625 108.800 0.027 0.000 2.390 283 G HA2 0.208 4.166 3.960 -0.003 0.000 0.270 283 G HA3 0.208 4.166 3.960 -0.003 0.000 0.270 283 G C 0.463 175.373 174.900 0.018 0.000 1.211 283 G CA -0.330 44.785 45.100 0.025 0.000 0.842 283 G HN 0.046 nan 8.290 nan 0.000 0.519 284 K N -0.294 120.115 120.400 0.014 0.000 2.217 284 K HA 0.071 4.389 4.320 -0.003 0.000 0.202 284 K C 1.540 178.144 176.600 0.007 0.000 1.051 284 K CA 1.253 57.545 56.287 0.010 0.000 0.952 284 K CB 0.203 32.707 32.500 0.007 0.000 0.736 284 K HN 0.689 nan 8.250 nan 0.000 0.453 285 T N -4.353 110.205 114.554 0.007 0.000 2.883 285 T HA 0.337 4.686 4.350 -0.003 0.000 0.296 285 T C -2.476 172.228 174.700 0.007 0.000 1.117 285 T CA -2.138 59.964 62.100 0.005 0.000 1.006 285 T CB 1.915 70.784 68.868 0.000 0.000 1.191 285 T HN -0.327 nan 8.240 nan 0.000 0.508 286 P HA -0.013 nan 4.420 nan 0.000 0.222 286 P C 1.348 178.652 177.300 0.008 0.000 1.147 286 P CA 0.453 63.558 63.100 0.008 0.000 0.790 286 P CB 0.209 31.912 31.700 0.006 0.000 0.780 287 E N 0.713 120.916 120.200 0.005 0.000 2.107 287 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 287 E C 1.557 178.162 176.600 0.007 0.000 0.982 287 E CA 1.159 57.561 56.400 0.003 0.000 0.809 287 E CB -0.190 29.507 29.700 -0.004 0.000 0.756 287 E HN 0.328 nan 8.360 nan 0.000 0.459 288 E N 0.131 120.336 120.200 0.008 0.000 2.268 288 E HA -0.096 4.252 4.350 -0.003 0.000 0.195 288 E C 2.165 178.781 176.600 0.027 0.000 0.995 288 E CA 0.790 57.199 56.400 0.015 0.000 0.836 288 E CB 0.241 29.949 29.700 0.013 0.000 0.763 288 E HN 0.120 nan 8.360 nan 0.000 0.491 289 V N 1.387 121.316 119.914 0.024 0.000 2.283 289 V HA -0.222 3.896 4.120 -0.003 0.000 0.243 289 V C 2.731 178.844 176.094 0.033 0.000 1.039 289 V CA 2.218 64.535 62.300 0.029 0.000 1.016 289 V CB -0.828 31.009 31.823 0.023 0.000 0.650 289 V HN 0.458 nan 8.190 nan 0.000 0.449 290 T N -1.330 113.240 114.554 0.026 0.000 2.904 290 T HA -0.213 4.136 4.350 -0.003 0.000 0.267 290 T C 1.964 176.687 174.700 0.038 0.000 1.059 290 T CA 1.276 63.393 62.100 0.028 0.000 1.137 290 T CB -0.341 68.538 68.868 0.018 0.000 0.879 290 T HN 0.352 nan 8.240 nan 0.000 0.467 291 R N 0.965 121.488 120.500 0.038 0.000 2.081 291 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 291 R C 2.292 178.648 176.300 0.093 0.000 1.131 291 R CA 1.850 57.982 56.100 0.054 0.000 0.960 291 R CB -0.707 29.616 30.300 0.038 0.000 0.856 291 R HN 0.452 nan 8.270 nan 0.000 0.436 292 T N 0.329 114.933 114.554 0.083 0.000 2.770 292 T HA -0.061 4.287 4.350 -0.003 0.000 0.263 292 T C 1.888 176.637 174.700 0.083 0.000 1.039 292 T CA 1.289 63.448 62.100 0.099 0.000 1.142 292 T CB -0.151 68.767 68.868 0.083 0.000 0.868 292 T HN 0.011 nan 8.240 nan 0.000 0.435 293 V N 2.685 122.635 119.914 0.060 0.000 2.261 293 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 293 V C 2.457 178.579 176.094 0.047 0.000 1.047 293 V CA 1.647 63.974 62.300 0.045 0.000 1.015 293 V CB -0.725 31.118 31.823 0.034 0.000 0.642 293 V HN 0.406 nan 8.190 nan 0.000 0.446 294 N N 0.134 118.868 118.700 0.057 0.000 2.104 294 N HA -0.153 4.585 4.740 -0.003 0.000 0.190 294 N C 1.893 177.467 175.510 0.106 0.000 1.024 294 N CA 2.002 55.092 53.050 0.067 0.000 0.853 294 N CB -0.753 37.771 38.487 0.062 0.000 1.008 294 N HN 0.468 nan 8.380 nan 0.000 0.424 295 T N 0.618 115.264 114.554 0.153 0.000 2.821 295 T HA -0.023 4.325 4.350 -0.003 0.000 0.267 295 T C 1.929 176.653 174.700 0.041 0.000 1.046 295 T CA 1.251 63.487 62.100 0.228 0.000 1.139 295 T CB -0.320 68.730 68.868 0.302 0.000 0.871 295 T HN 0.349 nan 8.240 nan 0.000 0.454 296 A N 0.946 123.772 122.820 0.011 0.000 1.902 296 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 296 A C 2.560 180.090 177.584 -0.091 0.000 1.181 296 A CA 1.302 53.294 52.037 -0.076 0.000 0.623 296 A CB -0.976 18.006 19.000 -0.029 0.000 0.818 296 A HN 0.356 nan 8.150 nan 0.000 0.443 297 V N -0.175 119.721 119.914 -0.030 0.000 2.407 297 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 297 V C 3.027 179.096 176.094 -0.041 0.000 1.055 297 V CA 1.848 64.133 62.300 -0.024 0.000 1.049 297 V CB -1.164 30.660 31.823 0.002 0.000 0.662 297 V HN 0.618 nan 8.190 nan 0.000 0.455 298 A N -0.107 122.694 122.820 -0.031 0.000 1.902 298 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 298 A C 2.097 179.579 177.584 -0.170 0.000 1.181 298 A CA 1.824 53.827 52.037 -0.057 0.000 0.623 298 A CB -0.523 18.493 19.000 0.028 0.000 0.818 298 A HN 0.412 nan 8.150 nan 0.000 0.443 299 I N 0.122 120.541 120.570 -0.252 0.000 2.179 299 I HA -0.184 3.984 4.170 -0.003 0.000 0.242 299 I C 2.570 178.501 176.117 -0.309 0.000 1.088 299 I CA 2.071 63.145 61.300 -0.376 0.000 1.357 299 I CB -0.790 36.833 38.000 -0.629 0.000 1.051 299 I HN 0.270 nan 8.210 nan 0.000 0.409 300 T N 0.546 114.969 114.554 -0.219 0.000 2.777 300 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 300 T C 2.020 176.729 174.700 0.016 0.000 1.040 300 T CA 1.112 63.155 62.100 -0.094 0.000 1.141 300 T CB -0.321 68.547 68.868 0.000 0.000 0.868 300 T HN 0.227 nan 8.240 nan 0.000 0.444 301 L N 0.748 121.966 121.223 -0.008 0.000 2.083 301 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 301 L C 3.007 179.825 176.870 -0.087 0.000 1.083 301 L CA 1.159 56.009 54.840 0.017 0.000 0.752 301 L CB -0.674 41.371 42.059 -0.023 0.000 0.899 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 A N -1.131 121.586 122.820 -0.172 0.000 2.015 302 A HA -0.178 4.141 4.320 -0.003 0.000 0.219 302 A C 2.297 179.694 177.584 -0.312 0.000 1.163 302 A CA 1.304 53.195 52.037 -0.243 0.000 0.646 302 A CB -0.928 17.939 19.000 -0.222 0.000 0.806 302 A HN 0.533 nan 8.150 nan 0.000 0.448 303 C N -1.830 117.260 119.300 -0.350 0.000 2.437 303 C HA 0.059 4.518 4.460 -0.003 0.000 0.283 303 C C 0.887 175.427 174.990 -0.750 0.000 1.424 303 C CA 0.328 59.022 59.018 -0.540 0.000 1.782 303 C CB -1.600 25.703 27.740 -0.728 0.000 1.833 303 C HN 0.562 nan 8.230 nan 0.000 0.532 304 F N -0.027 119.829 119.950 -0.157 0.000 2.881 304 F HA 0.451 4.976 4.527 -0.003 0.000 0.343 304 F C 1.419 176.912 175.800 -0.511 0.000 1.233 304 F CA 0.395 58.306 58.000 -0.149 0.000 1.262 304 F CB -0.186 38.771 39.000 -0.072 0.000 0.980 304 F HN 0.216 nan 8.300 nan 0.000 0.506 305 G N 0.048 108.072 108.800 -1.294 0.000 2.279 305 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.223 305 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.223 305 G C 0.225 174.750 174.900 -0.624 0.000 1.015 305 G CA -0.408 43.840 45.100 -1.419 0.000 0.621 305 G HN 0.268 nan 8.290 nan 0.000 0.506 306 L N 1.970 122.971 121.223 -0.371 0.000 2.654 306 L HA 0.474 4.813 4.340 -0.003 0.000 0.271 306 L C 0.820 177.568 176.870 -0.204 0.000 1.169 306 L CA 0.428 55.141 54.840 -0.211 0.000 0.947 306 L CB 0.269 42.246 42.059 -0.136 0.000 1.232 306 L HN 0.560 nan 8.230 nan 0.000 0.486 307 A N 5.350 128.079 122.820 -0.152 0.000 2.317 307 A HA 0.459 4.777 4.320 -0.003 0.000 0.327 307 A C 0.870 178.419 177.584 -0.059 0.000 1.178 307 A CA -0.692 51.283 52.037 -0.103 0.000 0.817 307 A CB 1.114 20.066 19.000 -0.081 0.000 1.189 307 A HN 0.882 nan 8.150 nan 0.000 0.489 308 R N 0.659 121.137 120.500 -0.036 0.000 2.148 308 R HA -0.134 4.204 4.340 -0.003 0.000 0.227 308 R C 1.466 177.764 176.300 -0.003 0.000 1.103 308 R CA 1.788 57.882 56.100 -0.010 0.000 0.983 308 R CB 0.036 30.341 30.300 0.009 0.000 0.874 308 R HN 0.963 nan 8.270 nan 0.000 0.451 309 E N -0.154 120.043 120.200 -0.004 0.000 2.418 309 E HA 0.076 4.425 4.350 -0.003 0.000 0.197 309 E C 0.581 177.177 176.600 -0.008 0.000 1.026 309 E CA 0.451 56.851 56.400 0.001 0.000 0.862 309 E CB 0.278 29.982 29.700 0.007 0.000 0.799 309 E HN 0.230 nan 8.360 nan 0.000 0.518 310 G N 0.015 108.803 108.800 -0.021 0.000 2.423 310 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.684 310 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.684 310 G C -1.604 173.269 174.900 -0.045 0.000 1.309 310 G CA -0.562 44.522 45.100 -0.027 0.000 0.950 310 G HN 0.210 nan 8.290 nan 0.000 0.587 311 N N -0.365 118.307 118.700 -0.046 0.000 2.277 311 N HA 0.782 5.520 4.740 -0.003 0.000 0.286 311 N C -0.801 174.699 175.510 -0.017 0.000 1.140 311 N CA -0.649 52.358 53.050 -0.073 0.000 0.799 311 N CB 2.017 40.466 38.487 -0.063 0.000 1.596 311 N HN 1.172 nan 8.380 nan 0.000 0.473 312 H N -1.737 117.319 119.070 -0.022 0.000 3.079 312 H HA 0.655 5.209 4.556 -0.003 0.000 0.356 312 H C -1.493 173.928 175.328 0.154 0.000 1.221 312 H CA -0.946 55.108 56.048 0.010 0.000 1.185 312 H CB 0.658 30.296 29.762 -0.205 0.000 1.882 312 H HN 0.102 nan 8.280 nan 0.000 0.543 313 K N 2.329 123.025 120.400 0.494 0.000 2.090 313 K HA 0.271 4.589 4.320 -0.003 0.000 0.250 313 K C -1.939 174.894 176.600 0.388 0.000 1.004 313 K CA -2.798 53.687 56.287 0.329 0.000 0.919 313 K CB 0.320 32.944 32.500 0.207 0.000 1.045 313 K HN 0.621 nan 8.250 nan 0.000 0.471 314 P HA -0.022 nan 4.420 nan 0.000 0.288 314 P C -0.530 176.796 177.300 0.043 0.000 1.448 314 P CA 0.632 63.821 63.100 0.148 0.000 0.764 314 P CB -0.138 31.616 31.700 0.091 0.000 1.472 315 I N -0.280 120.263 120.570 -0.045 0.000 2.676 315 I HA 0.250 4.418 4.170 -0.003 0.000 0.309 315 I C 0.681 176.552 176.117 -0.410 0.000 0.990 315 I CA -0.980 60.172 61.300 -0.248 0.000 1.168 315 I CB 0.941 38.727 38.000 -0.357 0.000 1.343 315 I HN -0.235 nan 8.210 nan 0.000 0.482 316 D N 2.846 123.061 120.400 -0.308 0.000 2.358 316 D HA 0.047 4.685 4.640 -0.003 0.000 0.258 316 D C 0.018 176.113 176.300 -0.341 0.000 1.223 316 D CA 0.477 54.341 54.000 -0.227 0.000 0.886 316 D CB 0.479 41.208 40.800 -0.118 0.000 1.120 316 D HN 0.274 nan 8.370 nan 0.000 0.482 317 Y N 2.654 122.915 120.300 -0.066 0.000 2.462 317 Y HA 0.295 4.843 4.550 -0.003 0.000 0.261 317 Y C 0.516 176.388 175.900 -0.045 0.000 1.146 317 Y CA 0.001 58.065 58.100 -0.061 0.000 1.283 317 Y CB 0.452 38.854 38.460 -0.097 0.000 1.090 317 Y HN 0.247 nan 8.280 nan 0.000 0.526 318 L N 0.000 121.261 121.223 0.063 0.000 2.949 318 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 318 L CA 0.000 54.861 54.840 0.034 0.000 0.813 318 L CB 0.000 42.078 42.059 0.032 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502