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 3ioy_1_B DATA FIRST_RESID 4 DATA SEQUENCE FAGRTAFVTG GANGVGIGLV RQLLNQGCKV AIADIRQDSI DKALATLEAE DATA SEQUENCE XSGPEVMGVQ LDVASREGFK MAADEVEARF GPVSILCNNA GVNLFQPIEE DATA SEQUENCE SSYDDWDWLL GVNLHGVVNG VTTFVPRMVE RVKAGEQKGG HVVNTASMAA DATA SEQUENCE FLAAGSPGIY NTTKFAVRGL SESLHYSLLK YEIGVSVLCP GLVKXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXHEFG MEPDVIGARV IEAMKANRLH DATA SEQUENCE IFSHPDHKEE LREVFDEIIA EYQDYPKDPG YDQRVAFEKF RADSFAEARR DATA SEQUENCE QSR 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.785 175.800 -0.024 0.000 0.967 4 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 4 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 5 A N 0.765 123.688 122.820 0.171 0.000 2.565 5 A HA 0.374 4.695 4.320 0.001 0.000 0.237 5 A C 1.558 179.161 177.584 0.032 0.000 1.053 5 A CA 1.389 53.473 52.037 0.078 0.000 0.755 5 A CB -0.821 18.208 19.000 0.049 0.000 0.980 5 A HN 1.668 nan 8.150 nan 0.000 0.506 6 G N 1.916 110.719 108.800 0.005 0.000 2.205 6 G HA2 -0.262 3.699 3.960 0.001 0.000 0.261 6 G HA3 -0.262 3.699 3.960 0.001 0.000 0.261 6 G C 0.474 175.362 174.900 -0.020 0.000 0.980 6 G CA 0.656 45.746 45.100 -0.016 0.000 0.632 6 G HN 0.960 nan 8.290 nan 0.000 0.533 7 R N 0.490 120.983 120.500 -0.012 0.000 2.531 7 R HA 0.526 4.867 4.340 0.001 0.000 0.273 7 R C -0.230 176.063 176.300 -0.012 0.000 1.070 7 R CA 0.217 56.306 56.100 -0.020 0.000 1.112 7 R CB 0.608 30.876 30.300 -0.053 0.000 1.049 7 R HN 0.154 nan 8.270 nan 0.000 0.508 8 T N 1.298 115.858 114.554 0.010 0.000 2.795 8 T HA 0.495 4.846 4.350 0.001 0.000 0.282 8 T C -0.476 174.262 174.700 0.063 0.000 0.980 8 T CA -0.549 61.581 62.100 0.049 0.000 1.012 8 T CB 1.619 70.563 68.868 0.127 0.000 0.936 8 T HN 0.657 nan 8.240 nan 0.000 0.457 9 A N 2.838 125.709 122.820 0.086 0.000 2.337 9 A HA 0.853 5.174 4.320 0.001 0.000 0.331 9 A C -1.310 176.358 177.584 0.141 0.000 1.137 9 A CA -0.732 51.355 52.037 0.084 0.000 0.807 9 A CB 0.990 20.040 19.000 0.083 0.000 1.250 9 A HN 0.823 nan 8.150 nan 0.000 0.468 10 F N 2.193 122.100 119.950 -0.071 0.000 2.496 10 F HA 0.564 5.092 4.527 0.002 0.000 0.341 10 F C -1.023 174.774 175.800 -0.004 0.000 1.134 10 F CA -0.484 57.485 58.000 -0.052 0.000 0.968 10 F CB 1.773 40.640 39.000 -0.222 0.000 1.205 10 F HN 0.309 nan 8.300 nan 0.000 0.436 11 V N 5.072 124.901 119.914 -0.142 0.000 2.350 11 V HA 0.313 4.433 4.120 0.001 0.000 0.285 11 V C 0.165 176.203 176.094 -0.092 0.000 1.014 11 V CA -0.646 61.639 62.300 -0.026 0.000 0.831 11 V CB 1.403 33.218 31.823 -0.015 0.000 1.000 11 V HN 0.832 nan 8.190 nan 0.000 0.433 12 T N 1.069 115.675 114.554 0.086 0.000 2.868 12 T HA 0.488 4.839 4.350 0.001 0.000 0.292 12 T C 1.218 175.947 174.700 0.048 0.000 1.028 12 T CA 0.362 62.503 62.100 0.070 0.000 1.059 12 T CB 1.292 70.285 68.868 0.209 0.000 0.991 12 T HN 1.829 nan 8.240 nan 0.000 0.531 13 G N 0.572 109.390 108.800 0.031 0.000 2.379 13 G HA2 -0.175 3.786 3.960 0.001 0.000 0.297 13 G HA3 -0.175 3.786 3.960 0.001 0.000 0.297 13 G C 0.901 175.807 174.900 0.009 0.000 1.004 13 G CA 0.323 45.440 45.100 0.028 0.000 0.921 13 G HN 1.458 nan 8.290 nan 0.000 0.511 14 G N -0.954 107.832 108.800 -0.022 0.000 2.813 14 G HA2 0.362 4.322 3.960 0.001 0.000 0.209 14 G HA3 0.362 4.322 3.960 0.001 0.000 0.209 14 G C 1.606 176.492 174.900 -0.023 0.000 1.150 14 G CA 1.418 46.500 45.100 -0.030 0.000 0.785 14 G HN 1.275 nan 8.290 nan 0.000 0.535 15 A N 0.408 123.217 122.820 -0.019 0.000 1.970 15 A HA 0.274 4.595 4.320 0.001 0.000 0.216 15 A C 1.198 178.779 177.584 -0.005 0.000 1.170 15 A CA 1.345 53.373 52.037 -0.015 0.000 0.645 15 A CB -0.059 18.933 19.000 -0.014 0.000 0.816 15 A HN 0.547 nan 8.150 nan 0.000 0.447 16 N N -4.260 114.441 118.700 0.002 0.000 3.439 16 N HA 0.507 5.248 4.740 0.001 0.000 0.313 16 N C 0.668 176.186 175.510 0.013 0.000 1.598 16 N CA -0.015 53.038 53.050 0.005 0.000 0.830 16 N CB -0.389 38.100 38.487 0.002 0.000 1.849 16 N HN 0.872 nan 8.380 nan 0.000 0.598 17 G N -0.361 108.446 108.800 0.013 0.000 2.614 17 G HA2 -0.339 3.622 3.960 0.001 0.000 0.303 17 G HA3 -0.339 3.622 3.960 0.001 0.000 0.303 17 G C 0.848 175.765 174.900 0.028 0.000 1.270 17 G CA 1.243 46.356 45.100 0.022 0.000 0.988 17 G HN 0.990 nan 8.290 nan 0.000 0.551 18 V N 1.838 121.777 119.914 0.041 0.000 2.324 18 V HA -0.106 4.015 4.120 0.001 0.000 0.250 18 V C 3.257 179.373 176.094 0.036 0.000 1.060 18 V CA 3.421 65.750 62.300 0.047 0.000 1.042 18 V CB -1.445 30.416 31.823 0.063 0.000 0.650 18 V HN 1.368 nan 8.190 nan 0.000 0.450 19 G N -0.237 108.583 108.800 0.033 0.000 2.446 19 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 19 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 19 G C 1.551 176.458 174.900 0.013 0.000 1.168 19 G CA 1.190 46.305 45.100 0.025 0.000 0.771 19 G HN 0.462 nan 8.290 nan 0.000 0.551 20 I N 1.805 122.380 120.570 0.008 0.000 2.546 20 I HA 0.090 4.261 4.170 0.001 0.000 0.255 20 I C 2.724 178.842 176.117 0.002 0.000 1.163 20 I CA 1.058 62.359 61.300 0.002 0.000 1.457 20 I CB -0.612 37.388 38.000 -0.001 0.000 1.092 20 I HN 0.105 nan 8.210 nan 0.000 0.434 21 G N 0.422 109.226 108.800 0.007 0.000 2.433 21 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 21 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 21 G C 1.681 176.581 174.900 0.000 0.000 1.186 21 G CA 1.048 46.151 45.100 0.004 0.000 0.779 21 G HN 0.427 nan 8.290 nan 0.000 0.543 22 L N 0.189 121.418 121.223 0.010 0.000 2.017 22 L HA -0.103 4.238 4.340 0.001 0.000 0.208 22 L C 3.027 179.900 176.870 0.006 0.000 1.073 22 L CA 0.540 55.386 54.840 0.011 0.000 0.745 22 L CB -0.682 41.394 42.059 0.029 0.000 0.894 22 L HN 0.087 nan 8.230 nan 0.000 0.432 23 V N 0.053 119.970 119.914 0.005 0.000 2.255 23 V HA -0.342 3.778 4.120 0.001 0.000 0.247 23 V C 2.715 178.805 176.094 -0.006 0.000 1.051 23 V CA 2.288 64.589 62.300 0.002 0.000 1.018 23 V CB -0.673 31.148 31.823 -0.004 0.000 0.641 23 V HN 0.464 nan 8.190 nan 0.000 0.445 24 R N -0.461 120.032 120.500 -0.011 0.000 2.073 24 R HA -0.177 4.164 4.340 0.001 0.000 0.234 24 R C 2.405 178.685 176.300 -0.033 0.000 1.134 24 R CA 1.518 57.607 56.100 -0.019 0.000 0.952 24 R CB -0.205 30.084 30.300 -0.017 0.000 0.850 24 R HN 0.453 nan 8.270 nan 0.000 0.433 25 Q N 0.206 119.981 119.800 -0.041 0.000 2.119 25 Q HA -0.104 4.237 4.340 0.001 0.000 0.201 25 Q C 2.054 177.997 176.000 -0.095 0.000 0.972 25 Q CA 0.846 56.606 55.803 -0.072 0.000 0.847 25 Q CB -0.201 28.491 28.738 -0.077 0.000 0.903 25 Q HN 0.279 nan 8.270 nan 0.000 0.433 26 L N 0.427 121.617 121.223 -0.055 0.000 2.046 26 L HA -0.112 4.228 4.340 0.001 0.000 0.208 26 L C 2.325 179.181 176.870 -0.023 0.000 1.077 26 L CA 1.328 56.153 54.840 -0.026 0.000 0.747 26 L CB -1.305 40.779 42.059 0.043 0.000 0.896 26 L HN 0.194 nan 8.230 nan 0.000 0.432 27 L N -0.423 120.786 121.223 -0.024 0.000 2.079 27 L HA -0.250 4.090 4.340 0.001 0.000 0.210 27 L C 1.857 178.702 176.870 -0.043 0.000 1.081 27 L CA 1.056 55.878 54.840 -0.030 0.000 0.752 27 L CB -0.543 41.501 42.059 -0.024 0.000 0.896 27 L HN 0.342 nan 8.230 nan 0.000 0.433 28 N N -0.531 118.134 118.700 -0.057 0.000 2.571 28 N HA -0.102 4.639 4.740 0.001 0.000 0.189 28 N C 1.314 176.771 175.510 -0.090 0.000 1.154 28 N CA 0.564 53.574 53.050 -0.067 0.000 0.907 28 N CB 0.029 38.476 38.487 -0.068 0.000 0.977 28 N HN 0.358 nan 8.380 nan 0.000 0.449 29 Q N -0.751 118.982 119.800 -0.112 0.000 2.280 29 Q HA 0.256 4.597 4.340 0.001 0.000 0.201 29 Q C 0.966 176.957 176.000 -0.014 0.000 0.890 29 Q CA 0.071 55.800 55.803 -0.123 0.000 0.947 29 Q CB 0.144 28.699 28.738 -0.306 0.000 1.081 29 Q HN 0.330 nan 8.270 nan 0.000 0.502 30 G N 0.422 109.212 108.800 -0.016 0.000 2.143 30 G HA2 -0.283 3.678 3.960 0.001 0.000 0.249 30 G HA3 -0.283 3.678 3.960 0.001 0.000 0.249 30 G C 0.307 175.206 174.900 -0.001 0.000 0.981 30 G CA 0.068 45.164 45.100 -0.006 0.000 0.665 30 G HN 0.383 nan 8.290 nan 0.000 0.528 31 C N 0.532 119.844 119.300 0.020 0.000 2.604 31 C HA 0.557 5.018 4.460 0.001 0.000 0.396 31 C C 1.066 176.000 174.990 -0.094 0.000 1.282 31 C CA -0.393 58.628 59.018 0.005 0.000 2.292 31 C CB 0.794 28.580 27.740 0.077 0.000 2.633 31 C HN 0.516 nan 8.230 nan 0.000 0.620 32 K N 1.105 121.395 120.400 -0.184 0.000 2.205 32 K HA 0.575 4.896 4.320 0.001 0.000 0.279 32 K C -0.952 175.554 176.600 -0.156 0.000 1.027 32 K CA -0.058 55.981 56.287 -0.414 0.000 0.932 32 K CB 0.792 32.782 32.500 -0.851 0.000 1.032 32 K HN 0.454 nan 8.250 nan 0.000 0.466 33 V N 2.085 121.982 119.914 -0.028 0.000 2.577 33 V HA 0.470 4.591 4.120 0.001 0.000 0.303 33 V C -0.648 175.594 176.094 0.247 0.000 1.042 33 V CA -1.185 61.186 62.300 0.119 0.000 0.872 33 V CB 1.731 33.583 31.823 0.048 0.000 0.998 33 V HN 0.869 nan 8.190 nan 0.000 0.423 34 A N 5.999 128.918 122.820 0.166 0.000 2.269 34 A HA 0.753 5.074 4.320 0.001 0.000 0.302 34 A C -0.267 177.179 177.584 -0.230 0.000 1.266 34 A CA -0.318 51.698 52.037 -0.035 0.000 0.894 34 A CB -0.004 18.931 19.000 -0.109 0.000 1.147 34 A HN 0.812 nan 8.150 nan 0.000 0.537 35 I N 2.721 123.189 120.570 -0.170 0.000 2.379 35 I HA 0.335 4.506 4.170 0.001 0.000 0.290 35 I C 0.788 176.732 176.117 -0.288 0.000 1.063 35 I CA 0.286 61.470 61.300 -0.193 0.000 1.351 35 I CB 1.108 39.051 38.000 -0.094 0.000 1.410 35 I HN 0.666 nan 8.210 nan 0.000 0.505 36 A N 6.098 128.683 122.820 -0.392 0.000 2.304 36 A HA 0.682 5.003 4.320 0.001 0.000 0.323 36 A C -0.686 176.803 177.584 -0.158 0.000 1.195 36 A CA -0.380 51.459 52.037 -0.330 0.000 0.826 36 A CB 0.916 19.624 19.000 -0.487 0.000 1.184 36 A HN 0.676 nan 8.150 nan 0.000 0.496 37 D N 1.260 121.600 120.400 -0.101 0.000 2.609 37 D HA 0.213 4.854 4.640 0.001 0.000 0.239 37 D C 0.569 176.854 176.300 -0.025 0.000 1.229 37 D CA -0.495 53.479 54.000 -0.045 0.000 0.808 37 D CB 1.937 42.719 40.800 -0.030 0.000 1.448 37 D HN 0.333 nan 8.370 nan 0.000 0.433 38 I N 0.624 121.198 120.570 0.006 0.000 2.617 38 I HA 0.023 4.194 4.170 0.001 0.000 0.256 38 I C 0.572 176.699 176.117 0.016 0.000 1.167 38 I CA 0.816 62.128 61.300 0.020 0.000 1.469 38 I CB 0.181 38.215 38.000 0.056 0.000 1.098 38 I HN -0.005 nan 8.210 nan 0.000 0.436 39 R N 0.532 121.040 120.500 0.013 0.000 2.265 39 R HA 0.106 4.447 4.340 0.001 0.000 0.328 39 R C 0.719 177.018 176.300 -0.002 0.000 0.969 39 R CA -0.356 55.750 56.100 0.010 0.000 0.832 39 R CB 1.552 31.862 30.300 0.017 0.000 1.139 39 R HN 0.106 nan 8.270 nan 0.000 0.457 40 Q N 2.213 122.010 119.800 -0.004 0.000 2.112 40 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 40 Q C 1.367 177.362 176.000 -0.009 0.000 0.987 40 Q CA 2.366 58.163 55.803 -0.010 0.000 0.858 40 Q CB 0.067 28.800 28.738 -0.008 0.000 0.905 40 Q HN 0.702 nan 8.270 nan 0.000 0.420 41 D N -1.599 118.797 120.400 -0.005 0.000 2.234 41 D HA -0.058 4.583 4.640 0.001 0.000 0.205 41 D C 1.524 177.821 176.300 -0.006 0.000 0.962 41 D CA 1.066 55.062 54.000 -0.006 0.000 0.855 41 D CB -0.235 40.563 40.800 -0.004 0.000 0.951 41 D HN 0.163 nan 8.370 nan 0.000 0.500 42 S N 0.884 116.581 115.700 -0.005 0.000 2.353 42 S HA -0.115 4.356 4.470 0.001 0.000 0.222 42 S C 2.212 176.806 174.600 -0.010 0.000 1.035 42 S CA 0.970 59.167 58.200 -0.005 0.000 1.025 42 S CB -0.335 62.864 63.200 -0.001 0.000 0.902 42 S HN 0.321 nan 8.310 nan 0.000 0.440 43 I N 1.944 122.504 120.570 -0.016 0.000 2.118 43 I HA -0.265 3.906 4.170 0.001 0.000 0.241 43 I C 2.133 178.240 176.117 -0.017 0.000 1.070 43 I CA 1.438 62.725 61.300 -0.023 0.000 1.327 43 I CB -0.562 37.419 38.000 -0.032 0.000 1.034 43 I HN 0.216 nan 8.210 nan 0.000 0.405 44 D N 0.783 121.175 120.400 -0.013 0.000 2.117 44 D HA -0.185 4.456 4.640 0.001 0.000 0.197 44 D C 2.148 178.444 176.300 -0.007 0.000 0.987 44 D CA 1.258 55.252 54.000 -0.010 0.000 0.829 44 D CB -0.212 40.583 40.800 -0.008 0.000 0.961 44 D HN 0.308 nan 8.370 nan 0.000 0.460 45 K N 0.447 120.843 120.400 -0.007 0.000 2.057 45 K HA -0.083 4.238 4.320 0.001 0.000 0.207 45 K C 2.100 178.696 176.600 -0.006 0.000 1.049 45 K CA 1.204 57.487 56.287 -0.006 0.000 0.931 45 K CB -0.040 32.456 32.500 -0.006 0.000 0.714 45 K HN 0.018 nan 8.250 nan 0.000 0.440 46 A N 0.939 123.755 122.820 -0.008 0.000 1.898 46 A HA -0.120 4.201 4.320 0.001 0.000 0.216 46 A C 2.040 179.622 177.584 -0.004 0.000 1.181 46 A CA 1.190 53.223 52.037 -0.007 0.000 0.620 46 A CB -0.560 18.434 19.000 -0.011 0.000 0.819 46 A HN 0.205 nan 8.150 nan 0.000 0.442 47 L N -0.830 120.390 121.223 -0.004 0.000 2.131 47 L HA -0.177 4.164 4.340 0.001 0.000 0.210 47 L C 3.039 179.911 176.870 0.004 0.000 1.092 47 L CA 0.909 55.750 54.840 0.002 0.000 0.759 47 L CB -0.496 41.564 42.059 0.001 0.000 0.903 47 L HN 0.451 nan 8.230 nan 0.000 0.435 48 A N -0.082 122.739 122.820 0.000 0.000 1.855 48 A HA -0.173 4.148 4.320 0.001 0.000 0.215 48 A C 2.372 179.956 177.584 0.000 0.000 1.191 48 A CA 2.120 54.157 52.037 0.001 0.000 0.613 48 A CB -0.973 18.026 19.000 -0.001 0.000 0.829 48 A HN 0.375 nan 8.150 nan 0.000 0.442 49 T N 0.872 115.425 114.554 -0.002 0.000 2.685 49 T HA -0.183 4.168 4.350 0.001 0.000 0.268 49 T C 1.762 176.462 174.700 -0.001 0.000 1.034 49 T CA 1.757 63.856 62.100 -0.002 0.000 1.149 49 T CB -0.461 68.405 68.868 -0.004 0.000 0.860 49 T HN 0.363 nan 8.240 nan 0.000 0.449 50 L N 0.178 121.402 121.223 0.000 0.000 2.131 50 L HA 0.061 4.402 4.340 0.001 0.000 0.206 50 L C 2.815 179.688 176.870 0.004 0.000 1.087 50 L CA 0.909 55.750 54.840 0.002 0.000 0.767 50 L CB -0.442 41.620 42.059 0.004 0.000 0.917 50 L HN 0.151 nan 8.230 nan 0.000 0.441 51 E N 1.171 121.375 120.200 0.007 0.000 2.077 51 E HA -0.196 4.155 4.350 0.001 0.000 0.193 51 E C 2.096 178.699 176.600 0.004 0.000 0.989 51 E CA 1.375 57.779 56.400 0.008 0.000 0.800 51 E CB -0.152 29.554 29.700 0.010 0.000 0.746 51 E HN 0.341 nan 8.360 nan 0.000 0.452 52 A N 0.147 122.968 122.820 0.002 0.000 2.245 52 A HA -0.144 4.177 4.320 0.001 0.000 0.217 52 A C 0.591 178.174 177.584 -0.002 0.000 1.171 52 A CA 1.209 53.246 52.037 -0.000 0.000 0.688 52 A CB -0.383 18.616 19.000 -0.001 0.000 0.781 52 A HN 0.317 nan 8.150 nan 0.000 0.479 56 G N 3.108 111.921 108.800 0.022 0.000 2.958 56 G HA2 0.271 4.232 3.960 0.001 0.000 0.225 56 G HA3 0.271 4.232 3.960 0.001 0.000 0.225 56 G C -1.313 173.630 174.900 0.072 0.000 1.036 56 G CA -0.199 44.926 45.100 0.041 0.000 0.880 56 G HN 0.590 nan 8.290 nan 0.000 0.557 57 P HA -0.096 nan 4.420 nan 0.000 0.222 57 P C 1.143 178.483 177.300 0.067 0.000 1.142 57 P CA 1.255 64.403 63.100 0.081 0.000 0.788 57 P CB 0.096 31.820 31.700 0.041 0.000 0.767 58 E N -1.806 118.391 120.200 -0.004 0.000 2.498 58 E HA 0.193 4.544 4.350 0.001 0.000 0.203 58 E C 0.111 176.670 176.600 -0.068 0.000 1.013 58 E CA -0.246 56.049 56.400 -0.175 0.000 0.927 58 E CB 0.259 29.852 29.700 -0.179 0.000 1.012 58 E HN -0.067 nan 8.360 nan 0.000 0.482 59 V N 2.406 122.415 119.914 0.159 0.000 2.680 59 V HA 0.580 4.701 4.120 0.001 0.000 0.309 59 V C -0.745 175.533 176.094 0.308 0.000 1.052 59 V CA -0.757 61.685 62.300 0.236 0.000 0.908 59 V CB 1.715 33.596 31.823 0.097 0.000 1.001 59 V HN 0.419 nan 8.190 nan 0.000 0.431 60 M N 5.043 124.796 119.600 0.255 0.000 2.631 60 M HA 0.918 5.399 4.480 0.001 0.000 0.288 60 M C -0.438 175.843 176.300 -0.033 0.000 1.260 60 M CA -0.628 54.684 55.300 0.020 0.000 0.842 60 M CB 2.247 34.686 32.600 -0.269 0.000 1.743 60 M HN 0.661 nan 8.290 nan 0.000 0.461 61 G N 0.512 109.271 108.800 -0.068 0.000 2.482 61 G HA2 0.654 4.615 3.960 0.001 0.000 0.317 61 G HA3 0.654 4.615 3.960 0.001 0.000 0.317 61 G C -1.973 172.869 174.900 -0.096 0.000 1.241 61 G CA -0.844 44.207 45.100 -0.082 0.000 0.967 61 G HN 0.743 nan 8.290 nan 0.000 0.482 62 V N 2.007 121.853 119.914 -0.114 0.000 2.612 62 V HA 0.400 4.521 4.120 0.001 0.000 0.301 62 V C -0.524 175.524 176.094 -0.077 0.000 1.059 62 V CA -0.886 61.364 62.300 -0.082 0.000 0.886 62 V CB 1.741 33.532 31.823 -0.053 0.000 1.007 62 V HN 0.782 nan 8.190 nan 0.000 0.426 63 Q N 4.540 124.312 119.800 -0.048 0.000 2.311 63 Q HA 0.344 4.685 4.340 0.001 0.000 0.272 63 Q C -1.398 174.579 176.000 -0.039 0.000 1.012 63 Q CA 0.168 55.948 55.803 -0.038 0.000 0.891 63 Q CB 1.231 29.956 28.738 -0.022 0.000 1.201 63 Q HN 0.723 nan 8.270 nan 0.000 0.391 64 L N 4.419 125.613 121.223 -0.048 0.000 2.526 64 L HA 0.361 4.702 4.340 0.001 0.000 0.263 64 L C -1.619 175.227 176.870 -0.039 0.000 0.943 64 L CA -0.506 54.293 54.840 -0.068 0.000 0.859 64 L CB 2.123 44.094 42.059 -0.147 0.000 1.313 64 L HN 0.491 nan 8.230 nan 0.000 0.406 65 D N 3.358 123.752 120.400 -0.010 0.000 2.412 65 D HA 0.211 4.852 4.640 0.001 0.000 0.224 65 D C 1.167 177.501 176.300 0.056 0.000 1.093 65 D CA -0.060 53.964 54.000 0.041 0.000 0.850 65 D CB 1.581 42.420 40.800 0.065 0.000 1.046 65 D HN 0.492 nan 8.370 nan 0.000 0.507 66 V N 2.798 122.759 119.914 0.078 0.000 2.867 66 V HA -0.103 4.018 4.120 0.001 0.000 0.260 66 V C 1.974 178.264 176.094 0.327 0.000 1.099 66 V CA 1.609 64.028 62.300 0.198 0.000 1.122 66 V CB -1.067 30.929 31.823 0.288 0.000 0.708 66 V HN 0.491 nan 8.190 nan 0.000 0.490 67 A N 0.383 123.337 122.820 0.223 0.000 2.121 67 A HA 0.042 4.363 4.320 0.001 0.000 0.218 67 A C 1.750 179.426 177.584 0.152 0.000 1.154 67 A CA 1.191 53.347 52.037 0.199 0.000 0.679 67 A CB -0.445 18.658 19.000 0.172 0.000 0.795 67 A HN 0.673 nan 8.150 nan 0.000 0.458 68 S N -0.495 115.299 115.700 0.156 0.000 2.411 68 S HA 0.337 4.808 4.470 0.001 0.000 0.294 68 S C 1.079 175.773 174.600 0.157 0.000 1.115 68 S CA -0.661 57.609 58.200 0.116 0.000 1.071 68 S CB 0.267 63.517 63.200 0.082 0.000 0.967 68 S HN 0.496 nan 8.310 nan 0.000 0.488 69 R N 3.048 123.613 120.500 0.108 0.000 2.105 69 R HA -0.121 4.220 4.340 0.001 0.000 0.239 69 R C 2.122 178.473 176.300 0.085 0.000 1.135 69 R CA 1.824 57.981 56.100 0.095 0.000 0.967 69 R CB -0.186 30.132 30.300 0.030 0.000 0.861 69 R HN 0.824 nan 8.270 nan 0.000 0.442 70 E N 0.231 120.465 120.200 0.057 0.000 2.072 70 E HA -0.122 4.229 4.350 0.001 0.000 0.190 70 E C 2.072 178.705 176.600 0.056 0.000 0.982 70 E CA 1.165 57.588 56.400 0.039 0.000 0.803 70 E CB -0.153 29.560 29.700 0.021 0.000 0.755 70 E HN 0.393 nan 8.360 nan 0.000 0.453 71 G N 0.415 109.256 108.800 0.070 0.000 2.440 71 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 71 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 71 G C 1.399 176.345 174.900 0.077 0.000 1.154 71 G CA 0.653 45.787 45.100 0.057 0.000 0.767 71 G HN 0.334 nan 8.290 nan 0.000 0.552 72 F N 1.072 121.033 119.950 0.018 0.000 2.102 72 F HA -0.017 4.511 4.527 0.002 0.000 0.298 72 F C 2.758 178.494 175.800 -0.106 0.000 1.105 72 F CA 1.818 59.815 58.000 -0.005 0.000 1.239 72 F CB 0.047 39.034 39.000 -0.023 0.000 0.991 72 F HN 0.103 nan 8.300 nan 0.000 0.474 73 K N 0.127 120.599 120.400 0.121 0.000 2.032 73 K HA -0.250 4.071 4.320 0.001 0.000 0.209 73 K C 2.071 178.655 176.600 -0.026 0.000 1.048 73 K CA 1.889 58.158 56.287 -0.029 0.000 0.927 73 K CB -0.210 32.267 32.500 -0.039 0.000 0.712 73 K HN 0.261 nan 8.250 nan 0.000 0.441 74 M N -0.013 119.595 119.600 0.013 0.000 2.175 74 M HA -0.114 4.367 4.480 0.001 0.000 0.264 74 M C 2.328 178.651 176.300 0.038 0.000 1.063 74 M CA 1.477 56.785 55.300 0.014 0.000 1.119 74 M CB -0.193 32.417 32.600 0.016 0.000 1.377 74 M HN 0.343 nan 8.290 nan 0.000 0.415 75 A N 0.397 123.258 122.820 0.068 0.000 1.902 75 A HA -0.069 4.252 4.320 0.001 0.000 0.217 75 A C 2.343 180.071 177.584 0.241 0.000 1.181 75 A CA 1.886 54.017 52.037 0.156 0.000 0.623 75 A CB -0.923 18.191 19.000 0.189 0.000 0.818 75 A HN 0.493 nan 8.150 nan 0.000 0.443 76 A N 0.078 122.948 122.820 0.082 0.000 1.908 76 A HA -0.214 4.107 4.320 0.001 0.000 0.218 76 A C 1.788 179.402 177.584 0.049 0.000 1.181 76 A CA 2.035 54.043 52.037 -0.047 0.000 0.627 76 A CB -0.648 17.924 19.000 -0.714 0.000 0.818 76 A HN 0.459 nan 8.150 nan 0.000 0.445 77 D N -0.771 119.627 120.400 -0.003 0.000 2.117 77 D HA -0.139 4.502 4.640 0.001 0.000 0.197 77 D C 1.917 178.246 176.300 0.048 0.000 0.987 77 D CA 1.452 55.459 54.000 0.012 0.000 0.829 77 D CB -0.360 40.434 40.800 -0.011 0.000 0.961 77 D HN 0.704 nan 8.370 nan 0.000 0.460 78 E N 0.287 120.521 120.200 0.057 0.000 2.051 78 E HA -0.144 4.207 4.350 0.001 0.000 0.192 78 E C 2.127 178.750 176.600 0.038 0.000 0.991 78 E CA 0.822 57.244 56.400 0.038 0.000 0.799 78 E CB 0.140 29.860 29.700 0.033 0.000 0.748 78 E HN -0.010 nan 8.360 nan 0.000 0.449 79 V N 1.380 121.369 119.914 0.125 0.000 2.287 79 V HA -0.263 3.858 4.120 0.001 0.000 0.248 79 V C 2.067 178.247 176.094 0.144 0.000 1.053 79 V CA 2.200 64.582 62.300 0.138 0.000 1.027 79 V CB -0.466 31.596 31.823 0.397 0.000 0.646 79 V HN 0.306 nan 8.190 nan 0.000 0.447 80 E N -0.108 120.203 120.200 0.185 0.000 2.208 80 E HA -0.070 4.281 4.350 0.001 0.000 0.193 80 E C 2.263 178.929 176.600 0.110 0.000 0.988 80 E CA 0.954 57.457 56.400 0.172 0.000 0.828 80 E CB -0.223 29.580 29.700 0.172 0.000 0.763 80 E HN 0.608 nan 8.360 nan 0.000 0.478 81 A N 1.534 124.396 122.820 0.069 0.000 1.930 81 A HA -0.173 4.147 4.320 0.001 0.000 0.217 81 A C 2.097 179.705 177.584 0.040 0.000 1.175 81 A CA 1.344 53.407 52.037 0.044 0.000 0.627 81 A CB -0.251 18.762 19.000 0.022 0.000 0.815 81 A HN 0.058 nan 8.150 nan 0.000 0.443 82 R N -2.343 118.159 120.500 0.004 0.000 2.064 82 R HA 0.067 4.408 4.340 0.001 0.000 0.221 82 R C 1.276 177.674 176.300 0.163 0.000 1.136 82 R CA 1.164 57.251 56.100 -0.022 0.000 0.980 82 R CB -0.145 30.014 30.300 -0.235 0.000 0.876 82 R HN 0.398 nan 8.270 nan 0.000 0.437 83 F N -0.009 119.982 119.950 0.067 0.000 2.746 83 F HA 0.415 4.942 4.527 0.001 0.000 0.297 83 F C 0.997 176.833 175.800 0.060 0.000 1.113 83 F CA 0.535 58.572 58.000 0.061 0.000 1.367 83 F CB 0.441 39.482 39.000 0.068 0.000 1.111 83 F HN 0.344 nan 8.300 nan 0.000 0.590 84 G N 0.312 109.263 108.800 0.252 0.000 2.603 84 G HA2 -0.107 3.854 3.960 0.001 0.000 0.686 84 G HA3 -0.107 3.854 3.960 0.001 0.000 0.686 84 G C -2.969 172.028 174.900 0.163 0.000 1.286 84 G CA -1.486 43.712 45.100 0.164 0.000 0.871 84 G HN -0.177 nan 8.290 nan 0.000 0.568 85 P HA 0.291 nan 4.420 nan 0.000 0.261 85 P C 0.488 177.855 177.300 0.112 0.000 1.183 85 P CA -0.157 63.014 63.100 0.118 0.000 0.761 85 P CB 0.684 32.428 31.700 0.073 0.000 0.785 86 V N 3.753 123.748 119.914 0.136 0.000 2.508 86 V HA 0.054 4.174 4.120 0.001 0.000 0.281 86 V C 1.440 177.518 176.094 -0.027 0.000 1.041 86 V CA 1.012 63.327 62.300 0.025 0.000 1.016 86 V CB 0.573 32.287 31.823 -0.181 0.000 0.984 86 V HN 0.724 nan 8.190 nan 0.000 0.478 87 S N 4.218 119.895 115.700 -0.037 0.000 2.603 87 S HA 0.430 4.901 4.470 0.001 0.000 0.232 87 S C 0.053 174.618 174.600 -0.059 0.000 1.016 87 S CA -0.205 57.966 58.200 -0.048 0.000 0.976 87 S CB 0.143 63.316 63.200 -0.045 0.000 0.921 87 S HN 0.475 nan 8.310 nan 0.000 0.516 88 I N 2.344 122.880 120.570 -0.057 0.000 2.468 88 I HA 0.485 4.656 4.170 0.001 0.000 0.285 88 I C -1.571 174.526 176.117 -0.032 0.000 1.039 88 I CA -0.886 60.405 61.300 -0.015 0.000 1.074 88 I CB 2.159 40.172 38.000 0.023 0.000 1.228 88 I HN 0.130 nan 8.210 nan 0.000 0.436 89 L N 7.791 129.000 121.223 -0.024 0.000 2.325 89 L HA 0.582 4.923 4.340 0.001 0.000 0.281 89 L C -1.061 175.858 176.870 0.082 0.000 1.004 89 L CA -0.109 54.717 54.840 -0.023 0.000 0.823 89 L CB 1.238 43.231 42.059 -0.111 0.000 1.236 89 L HN 0.625 nan 8.230 nan 0.000 0.415 90 C N 4.136 123.518 119.300 0.136 0.000 2.264 90 C HA 0.453 4.914 4.460 0.001 0.000 0.322 90 C C 0.080 175.177 174.990 0.179 0.000 1.210 90 C CA -0.968 58.130 59.018 0.134 0.000 1.539 90 C CB -0.252 27.552 27.740 0.107 0.000 2.167 90 C HN 0.695 nan 8.230 nan 0.000 0.463 91 N N 3.136 121.935 118.700 0.165 0.000 2.508 91 N HA 0.048 4.788 4.740 0.001 0.000 0.253 91 N C 0.629 176.220 175.510 0.135 0.000 1.145 91 N CA 0.234 53.400 53.050 0.192 0.000 0.973 91 N CB 0.380 38.961 38.487 0.156 0.000 1.305 91 N HN 0.761 nan 8.380 nan 0.000 0.506 92 N N 0.786 119.567 118.700 0.135 0.000 2.171 92 N HA 0.034 4.774 4.740 0.001 0.000 0.212 92 N C -0.160 175.403 175.510 0.089 0.000 1.184 92 N CA -0.275 52.832 53.050 0.095 0.000 0.888 92 N CB 0.687 39.222 38.487 0.081 0.000 1.038 92 N HN 0.334 nan 8.380 nan 0.000 0.517 93 A N 0.467 123.351 122.820 0.106 0.000 2.498 93 A HA 0.554 4.874 4.320 0.001 0.000 0.239 93 A C 0.481 178.110 177.584 0.074 0.000 1.068 93 A CA 0.484 52.576 52.037 0.091 0.000 0.766 93 A CB 0.225 19.291 19.000 0.110 0.000 1.003 93 A HN 0.302 nan 8.150 nan 0.000 0.497 94 G N -0.527 108.310 108.800 0.062 0.000 2.702 94 G HA2 0.648 4.609 3.960 0.001 0.000 0.296 94 G HA3 0.648 4.609 3.960 0.001 0.000 0.296 94 G C -0.989 173.928 174.900 0.028 0.000 1.463 94 G CA 0.178 45.308 45.100 0.050 0.000 0.890 94 G HN 1.963 nan 8.290 nan 0.000 0.534 95 V N -1.062 118.825 119.914 -0.045 0.000 3.001 95 V HA 0.873 4.994 4.120 0.001 0.000 0.314 95 V C -0.822 175.213 176.094 -0.097 0.000 1.099 95 V CA -1.294 60.916 62.300 -0.149 0.000 0.989 95 V CB 2.127 33.647 31.823 -0.506 0.000 1.040 95 V HN 0.743 nan 8.190 nan 0.000 0.434 96 N N 1.290 119.907 118.700 -0.138 0.000 2.453 96 N HA 0.821 5.562 4.740 0.001 0.000 0.290 96 N C -1.831 173.614 175.510 -0.108 0.000 1.250 96 N CA -0.546 52.400 53.050 -0.173 0.000 0.815 96 N CB 2.035 40.287 38.487 -0.392 0.000 1.381 96 N HN 0.874 nan 8.380 nan 0.000 0.510 97 L N 1.811 122.996 121.223 -0.064 0.000 2.661 97 L HA 0.437 4.778 4.340 0.001 0.000 0.263 97 L C -1.695 175.194 176.870 0.032 0.000 0.956 97 L CA -0.447 54.422 54.840 0.048 0.000 0.918 97 L CB 0.812 42.911 42.059 0.066 0.000 1.280 97 L HN 0.500 nan 8.230 nan 0.000 0.416 98 F N 5.011 124.936 119.950 -0.041 0.000 2.567 98 F HA 0.549 5.077 4.527 0.001 0.000 0.352 98 F C -0.025 175.758 175.800 -0.029 0.000 1.229 98 F CA 0.357 58.327 58.000 -0.049 0.000 1.228 98 F CB 0.002 38.972 39.000 -0.049 0.000 1.568 98 F HN 0.549 nan 8.300 nan 0.000 0.634 99 Q N 5.816 125.436 119.800 -0.300 0.000 2.353 99 Q HA 0.345 4.686 4.340 0.001 0.000 0.275 99 Q C -2.604 173.225 176.000 -0.284 0.000 1.029 99 Q CA -2.248 53.429 55.803 -0.210 0.000 0.848 99 Q CB 2.852 31.528 28.738 -0.104 0.000 1.390 99 Q HN 0.212 nan 8.270 nan 0.000 0.401 100 P HA 0.155 nan 4.420 nan 0.000 0.274 100 P C 0.307 177.528 177.300 -0.130 0.000 1.237 100 P CA -0.122 62.877 63.100 -0.167 0.000 0.793 100 P CB 1.113 32.748 31.700 -0.108 0.000 0.977 101 I N 0.755 121.267 120.570 -0.096 0.000 2.163 101 I HA -0.247 3.924 4.170 0.001 0.000 0.243 101 I C 2.363 178.484 176.117 0.007 0.000 1.085 101 I CA 1.677 62.952 61.300 -0.043 0.000 1.347 101 I CB -0.597 37.454 38.000 0.084 0.000 1.044 101 I HN 0.480 nan 8.210 nan 0.000 0.408 102 E N 1.602 121.804 120.200 0.003 0.000 2.333 102 E HA -0.245 4.106 4.350 0.001 0.000 0.198 102 E C 1.112 177.708 176.600 -0.006 0.000 1.007 102 E CA 1.311 57.717 56.400 0.009 0.000 0.845 102 E CB -0.426 29.276 29.700 0.004 0.000 0.766 102 E HN 0.617 nan 8.360 nan 0.000 0.507 103 E N 0.656 120.843 120.200 -0.023 0.000 2.465 103 E HA 0.141 4.491 4.350 0.001 0.000 0.191 103 E C -0.330 176.252 176.600 -0.031 0.000 1.053 103 E CA -0.189 56.197 56.400 -0.023 0.000 0.869 103 E CB 0.588 30.274 29.700 -0.023 0.000 0.977 103 E HN 0.047 nan 8.360 nan 0.000 0.483 104 S N 0.788 116.461 115.700 -0.044 0.000 2.509 104 S HA 0.316 4.787 4.470 0.001 0.000 0.297 104 S C 0.018 174.613 174.600 -0.008 0.000 1.118 104 S CA -0.866 57.292 58.200 -0.070 0.000 1.074 104 S CB 1.684 64.743 63.200 -0.235 0.000 1.038 104 S HN 0.208 nan 8.310 nan 0.000 0.498 105 S N 1.824 117.540 115.700 0.026 0.000 2.693 105 S HA 0.408 4.879 4.470 0.001 0.000 0.276 105 S C 0.489 175.219 174.600 0.217 0.000 1.192 105 S CA -0.482 57.759 58.200 0.068 0.000 0.994 105 S CB -0.019 63.236 63.200 0.091 0.000 1.012 105 S HN 0.582 nan 8.310 nan 0.000 0.550 106 Y N 0.852 121.308 120.300 0.260 0.000 2.207 106 Y HA -0.119 4.432 4.550 0.001 0.000 0.287 106 Y C 2.186 178.244 175.900 0.263 0.000 1.156 106 Y CA 1.698 59.970 58.100 0.287 0.000 1.182 106 Y CB -0.800 37.757 38.460 0.162 0.000 0.979 106 Y HN 0.626 nan 8.280 nan 0.000 0.521 107 D N -0.078 120.525 120.400 0.337 0.000 2.149 107 D HA -0.166 4.475 4.640 0.001 0.000 0.198 107 D C 1.666 178.137 176.300 0.285 0.000 0.990 107 D CA 1.524 55.675 54.000 0.250 0.000 0.839 107 D CB -0.327 40.565 40.800 0.153 0.000 0.948 107 D HN 0.370 nan 8.370 nan 0.000 0.460 108 D N -0.383 120.166 120.400 0.247 0.000 2.097 108 D HA -0.146 4.495 4.640 0.001 0.000 0.195 108 D C 2.133 178.554 176.300 0.202 0.000 0.989 108 D CA 0.658 54.789 54.000 0.218 0.000 0.827 108 D CB -0.564 40.261 40.800 0.041 0.000 0.966 108 D HN 0.379 nan 8.370 nan 0.000 0.456 109 W N 1.637 123.052 121.300 0.192 0.000 2.335 109 W HA -0.147 4.514 4.660 0.001 0.000 0.311 109 W C 2.212 178.848 176.519 0.195 0.000 1.213 109 W CA 0.840 58.287 57.345 0.170 0.000 1.274 109 W CB -0.211 29.360 29.460 0.185 0.000 1.148 109 W HN -0.077 nan 8.180 nan 0.000 0.498 110 D N -1.298 119.378 120.400 0.460 0.000 2.117 110 D HA -0.209 4.432 4.640 0.001 0.000 0.197 110 D C 1.588 178.109 176.300 0.367 0.000 0.987 110 D CA 1.317 55.531 54.000 0.356 0.000 0.829 110 D CB -1.074 39.890 40.800 0.273 0.000 0.961 110 D HN 0.171 nan 8.370 nan 0.000 0.460 111 W N 1.226 122.621 121.300 0.159 0.000 2.333 111 W HA -0.139 4.522 4.660 0.002 0.000 0.316 111 W C 1.965 178.564 176.519 0.134 0.000 1.215 111 W CA 0.888 58.307 57.345 0.124 0.000 1.278 111 W CB -0.767 28.747 29.460 0.089 0.000 1.154 111 W HN -0.074 nan 8.180 nan 0.000 0.486 112 L N 0.052 121.247 121.223 -0.046 0.000 2.109 112 L HA -0.102 4.239 4.340 0.001 0.000 0.207 112 L C 2.593 179.439 176.870 -0.040 0.000 1.086 112 L CA 1.383 56.073 54.840 -0.250 0.000 0.760 112 L CB -1.154 40.766 42.059 -0.230 0.000 0.910 112 L HN -0.030 nan 8.230 nan 0.000 0.437 113 L N -1.229 120.073 121.223 0.133 0.000 2.046 113 L HA -0.171 4.169 4.340 0.001 0.000 0.208 113 L C 2.510 179.525 176.870 0.242 0.000 1.077 113 L CA 1.334 56.279 54.840 0.175 0.000 0.747 113 L CB -1.269 40.967 42.059 0.296 0.000 0.896 113 L HN 0.412 nan 8.230 nan 0.000 0.432 114 G N -0.281 108.704 108.800 0.308 0.000 2.480 114 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 114 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 114 G C 1.549 176.583 174.900 0.224 0.000 1.200 114 G CA 1.145 46.437 45.100 0.320 0.000 0.782 114 G HN 0.190 nan 8.290 nan 0.000 0.554 115 V N 1.428 121.405 119.914 0.105 0.000 2.283 115 V HA -0.136 3.985 4.120 0.001 0.000 0.243 115 V C 2.581 178.706 176.094 0.052 0.000 1.039 115 V CA 2.013 64.353 62.300 0.067 0.000 1.016 115 V CB -0.534 31.269 31.823 -0.033 0.000 0.650 115 V HN 0.295 nan 8.190 nan 0.000 0.449 116 N N -0.465 118.226 118.700 -0.014 0.000 2.333 116 N HA -0.008 4.733 4.740 0.001 0.000 0.178 116 N C 1.392 176.878 175.510 -0.040 0.000 1.018 116 N CA 0.852 53.875 53.050 -0.044 0.000 0.882 116 N CB -0.002 38.416 38.487 -0.116 0.000 0.984 116 N HN 0.379 nan 8.380 nan 0.000 0.434 117 L N -0.324 120.869 121.223 -0.050 0.000 2.453 117 L HA 0.206 4.547 4.340 0.001 0.000 0.190 117 L C 1.840 178.639 176.870 -0.118 0.000 1.093 117 L CA 1.341 56.108 54.840 -0.120 0.000 0.834 117 L CB -0.810 41.124 42.059 -0.208 0.000 1.090 117 L HN 0.098 nan 8.230 nan 0.000 0.489 118 H N -0.135 118.969 119.070 0.057 0.000 2.421 118 H HA 0.005 4.561 4.556 0.001 0.000 0.298 118 H C 1.964 177.344 175.328 0.086 0.000 1.087 118 H CA 1.222 57.308 56.048 0.063 0.000 1.330 118 H CB -0.540 29.269 29.762 0.079 0.000 1.388 118 H HN 0.512 nan 8.280 nan 0.000 0.526 119 G N 0.510 109.445 108.800 0.225 0.000 2.469 119 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 119 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 119 G C 1.939 176.956 174.900 0.195 0.000 1.150 119 G CA 1.357 46.618 45.100 0.269 0.000 0.763 119 G HN 0.312 nan 8.290 nan 0.000 0.561 120 V N 0.081 120.049 119.914 0.090 0.000 2.446 120 V HA -0.085 4.036 4.120 0.001 0.000 0.244 120 V C 2.981 179.058 176.094 -0.029 0.000 1.039 120 V CA 1.095 63.417 62.300 0.036 0.000 1.045 120 V CB -0.031 31.799 31.823 0.012 0.000 0.681 120 V HN 0.238 nan 8.190 nan 0.000 0.459 121 V N 1.121 121.020 119.914 -0.024 0.000 2.332 121 V HA -0.275 3.846 4.120 0.001 0.000 0.248 121 V C 2.336 178.368 176.094 -0.102 0.000 1.055 121 V CA 2.320 64.597 62.300 -0.038 0.000 1.038 121 V CB -0.848 30.979 31.823 0.008 0.000 0.651 121 V HN 0.573 nan 8.190 nan 0.000 0.450 122 N N 0.719 119.345 118.700 -0.125 0.000 2.171 122 N HA -0.073 4.667 4.740 0.001 0.000 0.184 122 N C 1.900 176.912 175.510 -0.830 0.000 1.021 122 N CA 1.509 54.369 53.050 -0.317 0.000 0.854 122 N CB -0.817 37.612 38.487 -0.097 0.000 0.994 122 N HN 0.494 nan 8.380 nan 0.000 0.426 123 G N 0.895 109.144 108.800 -0.918 0.000 2.421 123 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 123 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 123 G C 1.695 176.389 174.900 -0.344 0.000 1.171 123 G CA 0.848 45.400 45.100 -0.914 0.000 0.775 123 G HN 0.185 nan 8.290 nan 0.000 0.543 124 V N 0.925 120.719 119.914 -0.200 0.000 2.295 124 V HA -0.171 3.949 4.120 0.001 0.000 0.246 124 V C 3.188 179.209 176.094 -0.122 0.000 1.049 124 V CA 2.375 64.614 62.300 -0.100 0.000 1.024 124 V CB -0.881 30.901 31.823 -0.069 0.000 0.648 124 V HN 0.399 nan 8.190 nan 0.000 0.447 125 T N -0.599 113.855 114.554 -0.168 0.000 2.788 125 T HA -0.177 4.173 4.350 0.001 0.000 0.268 125 T C 1.932 176.508 174.700 -0.207 0.000 1.044 125 T CA 1.993 64.000 62.100 -0.154 0.000 1.139 125 T CB -0.341 68.447 68.868 -0.134 0.000 0.867 125 T HN 0.550 nan 8.240 nan 0.000 0.454 126 T N 1.154 115.509 114.554 -0.331 0.000 2.737 126 T HA 0.045 4.396 4.350 0.001 0.000 0.265 126 T C 1.509 175.945 174.700 -0.440 0.000 1.038 126 T CA 1.111 62.948 62.100 -0.439 0.000 1.144 126 T CB -0.357 68.116 68.868 -0.658 0.000 0.866 126 T HN 0.356 nan 8.240 nan 0.000 0.434 127 F N 0.107 119.922 119.950 -0.226 0.000 2.383 127 F HA 0.146 4.674 4.527 0.001 0.000 0.287 127 F C 2.386 178.106 175.800 -0.133 0.000 1.069 127 F CA 0.030 57.929 58.000 -0.169 0.000 1.402 127 F CB -0.200 38.696 39.000 -0.173 0.000 1.116 127 F HN -0.118 nan 8.300 nan 0.000 0.549 128 V N 1.007 120.953 119.914 0.054 0.000 2.343 128 V HA -0.199 3.922 4.120 0.001 0.000 0.247 128 V C -0.698 175.359 176.094 -0.062 0.000 1.051 128 V CA 1.901 64.195 62.300 -0.010 0.000 1.036 128 V CB -1.650 30.154 31.823 -0.031 0.000 0.654 128 V HN 0.152 nan 8.190 nan 0.000 0.451 129 P HA -0.114 nan 4.420 nan 0.000 0.218 129 P C 1.647 178.888 177.300 -0.098 0.000 1.149 129 P CA 1.264 64.304 63.100 -0.101 0.000 0.817 129 P CB -0.078 31.567 31.700 -0.093 0.000 0.785 130 R N -1.092 119.369 120.500 -0.066 0.000 2.075 130 R HA 0.017 4.358 4.340 0.001 0.000 0.232 130 R C 2.342 178.619 176.300 -0.037 0.000 1.126 130 R CA 1.375 57.450 56.100 -0.042 0.000 0.963 130 R CB -0.724 29.575 30.300 -0.003 0.000 0.858 130 R HN 0.251 nan 8.270 nan 0.000 0.435 131 M N 0.191 119.775 119.600 -0.027 0.000 2.117 131 M HA -0.142 4.338 4.480 0.001 0.000 0.262 131 M C 2.308 178.528 176.300 -0.132 0.000 1.065 131 M CA 1.379 56.648 55.300 -0.051 0.000 1.114 131 M CB -0.247 32.328 32.600 -0.042 0.000 1.361 131 M HN 0.001 nan 8.290 nan 0.000 0.408 132 V N 0.501 120.286 119.914 -0.216 0.000 2.307 132 V HA -0.220 3.901 4.120 0.001 0.000 0.245 132 V C 2.259 178.163 176.094 -0.317 0.000 1.045 132 V CA 1.739 63.779 62.300 -0.432 0.000 1.024 132 V CB -0.657 30.827 31.823 -0.565 0.000 0.651 132 V HN 0.447 nan 8.190 nan 0.000 0.449 133 E N 0.082 120.163 120.200 -0.197 0.000 2.070 133 E HA -0.280 4.071 4.350 0.001 0.000 0.197 133 E C 2.426 178.975 176.600 -0.084 0.000 1.004 133 E CA 1.554 57.882 56.400 -0.119 0.000 0.805 133 E CB -0.232 29.417 29.700 -0.085 0.000 0.744 133 E HN 0.563 nan 8.360 nan 0.000 0.451 134 R N 0.325 120.781 120.500 -0.072 0.000 2.075 134 R HA -0.088 4.253 4.340 0.001 0.000 0.232 134 R C 2.530 178.806 176.300 -0.040 0.000 1.126 134 R CA 0.958 57.032 56.100 -0.043 0.000 0.963 134 R CB -0.333 29.952 30.300 -0.025 0.000 0.858 134 R HN 0.018 nan 8.270 nan 0.000 0.435 135 V N 1.577 121.454 119.914 -0.063 0.000 2.295 135 V HA -0.272 3.849 4.120 0.001 0.000 0.246 135 V C 2.066 178.158 176.094 -0.005 0.000 1.049 135 V CA 1.775 64.058 62.300 -0.028 0.000 1.024 135 V CB -0.382 31.429 31.823 -0.019 0.000 0.648 135 V HN 0.300 nan 8.190 nan 0.000 0.447 136 K N 0.291 120.670 120.400 -0.035 0.000 2.152 136 K HA -0.128 4.193 4.320 0.001 0.000 0.206 136 K C 1.984 178.586 176.600 0.004 0.000 1.048 136 K CA 1.521 57.810 56.287 0.003 0.000 0.933 136 K CB -0.338 32.148 32.500 -0.023 0.000 0.721 136 K HN 0.494 nan 8.250 nan 0.000 0.447 137 A N 0.269 123.083 122.820 -0.011 0.000 2.238 137 A HA 0.183 4.504 4.320 0.001 0.000 0.208 137 A C 1.376 178.960 177.584 0.000 0.000 1.177 137 A CA 0.716 52.750 52.037 -0.005 0.000 0.804 137 A CB -0.335 18.659 19.000 -0.011 0.000 0.823 137 A HN 0.403 nan 8.150 nan 0.000 0.482 138 G N -0.365 108.437 108.800 0.003 0.000 2.179 138 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 138 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 138 G C 0.481 175.382 174.900 0.002 0.000 1.010 138 G CA 0.799 45.902 45.100 0.006 0.000 0.736 138 G HN 0.646 nan 8.290 nan 0.000 0.513 139 E N -0.898 119.301 120.200 -0.001 0.000 2.400 139 E HA 0.092 4.443 4.350 0.001 0.000 0.195 139 E C 1.114 177.713 176.600 -0.001 0.000 1.012 139 E CA 0.473 56.873 56.400 -0.000 0.000 0.875 139 E CB 0.332 30.032 29.700 -0.001 0.000 0.859 139 E HN 0.653 nan 8.360 nan 0.000 0.498 140 Q N 1.062 120.859 119.800 -0.006 0.000 2.356 140 Q HA 0.345 4.686 4.340 0.001 0.000 0.270 140 Q C -1.550 174.445 176.000 -0.008 0.000 1.058 140 Q CA -0.771 55.026 55.803 -0.009 0.000 0.802 140 Q CB 1.550 30.279 28.738 -0.015 0.000 1.303 140 Q HN -0.222 nan 8.270 nan 0.000 0.444 141 K N 1.740 122.133 120.400 -0.012 0.000 2.450 141 K HA 0.655 4.976 4.320 0.001 0.000 0.257 141 K C -0.704 175.881 176.600 -0.025 0.000 0.953 141 K CA 0.639 56.919 56.287 -0.011 0.000 0.844 141 K CB 1.720 34.215 32.500 -0.009 0.000 1.103 141 K HN 0.888 nan 8.250 nan 0.000 0.429 142 G N 1.387 110.175 108.800 -0.019 0.000 2.860 142 G HA2 0.232 4.193 3.960 0.001 0.000 0.553 142 G HA3 0.232 4.193 3.960 0.001 0.000 0.553 142 G C -0.102 174.770 174.900 -0.046 0.000 1.439 142 G CA -0.549 44.532 45.100 -0.033 0.000 0.879 142 G HN 1.079 nan 8.290 nan 0.000 0.545 143 G N -1.370 107.400 108.800 -0.050 0.000 2.325 143 G HA2 0.715 4.676 3.960 0.001 0.000 0.297 143 G HA3 0.715 4.676 3.960 0.001 0.000 0.297 143 G C -1.423 173.470 174.900 -0.012 0.000 1.448 143 G CA 0.414 45.485 45.100 -0.048 0.000 0.838 143 G HN 1.868 nan 8.290 nan 0.000 0.579 144 H N -1.833 117.182 119.070 -0.091 0.000 3.046 144 H HA 0.649 5.206 4.556 0.001 0.000 0.363 144 H C -1.248 174.055 175.328 -0.042 0.000 1.203 144 H CA -0.463 55.547 56.048 -0.063 0.000 1.169 144 H CB 2.399 32.124 29.762 -0.061 0.000 1.851 144 H HN 0.488 nan 8.280 nan 0.000 0.546 145 V N 4.743 124.608 119.914 -0.083 0.000 2.487 145 V HA 0.391 4.512 4.120 0.001 0.000 0.298 145 V C -0.757 175.410 176.094 0.122 0.000 1.028 145 V CA -0.739 61.570 62.300 0.016 0.000 0.860 145 V CB 1.657 33.452 31.823 -0.048 0.000 0.991 145 V HN 0.517 nan 8.190 nan 0.000 0.427 146 V N 4.898 124.907 119.914 0.158 0.000 2.409 146 V HA 0.512 4.633 4.120 0.001 0.000 0.291 146 V C -0.338 175.805 176.094 0.081 0.000 1.020 146 V CA -0.763 61.621 62.300 0.140 0.000 0.848 146 V CB 1.788 33.693 31.823 0.138 0.000 0.990 146 V HN 0.834 nan 8.190 nan 0.000 0.430 147 N N 2.402 121.131 118.700 0.048 0.000 2.408 147 N HA 0.374 5.115 4.740 0.001 0.000 0.280 147 N C -0.174 175.351 175.510 0.024 0.000 1.002 147 N CA -0.381 52.690 53.050 0.034 0.000 0.907 147 N CB 1.943 40.434 38.487 0.007 0.000 1.161 147 N HN 0.577 nan 8.380 nan 0.000 0.488 148 T N 1.459 116.034 114.554 0.035 0.000 2.727 148 T HA 0.423 4.774 4.350 0.001 0.000 0.295 148 T C 0.862 175.562 174.700 -0.000 0.000 0.915 148 T CA -0.420 61.698 62.100 0.030 0.000 1.066 148 T CB 0.829 69.727 68.868 0.051 0.000 0.891 148 T HN 0.555 nan 8.240 nan 0.000 0.516 149 A N 3.398 126.208 122.820 -0.016 0.000 3.637 149 A HA 0.909 5.229 4.320 0.001 0.000 0.192 149 A C 0.647 178.220 177.584 -0.017 0.000 1.783 149 A CA -0.335 51.667 52.037 -0.058 0.000 1.891 149 A CB 0.291 19.235 19.000 -0.092 0.000 1.430 149 A HN 0.738 nan 8.150 nan 0.000 0.460 150 S N -3.427 112.273 115.700 0.001 0.000 2.633 150 S HA 0.333 4.804 4.470 0.001 0.000 0.271 150 S C 0.178 174.824 174.600 0.077 0.000 1.112 150 S CA -0.404 57.834 58.200 0.062 0.000 0.828 150 S CB 0.570 63.845 63.200 0.124 0.000 1.086 150 S HN 0.357 nan 8.310 nan 0.000 0.461 151 M N 1.848 121.477 119.600 0.048 0.000 2.435 151 M HA -0.025 4.455 4.480 0.001 0.000 0.262 151 M C 2.031 178.388 176.300 0.096 0.000 1.065 151 M CA 1.736 57.057 55.300 0.035 0.000 1.076 151 M CB -1.953 30.439 32.600 -0.346 0.000 1.403 151 M HN 0.761 nan 8.290 nan 0.000 0.454 152 A N -0.297 122.594 122.820 0.119 0.000 2.216 152 A HA 0.163 4.483 4.320 0.001 0.000 0.214 152 A C 2.211 179.853 177.584 0.098 0.000 1.160 152 A CA 1.309 53.453 52.037 0.179 0.000 0.725 152 A CB -0.625 18.565 19.000 0.315 0.000 0.784 152 A HN 0.465 nan 8.150 nan 0.000 0.472 153 A N -2.146 120.594 122.820 -0.134 0.000 2.206 153 A HA 0.349 4.670 4.320 0.001 0.000 0.211 153 A C 1.393 178.206 177.584 -1.285 0.000 1.158 153 A CA 0.882 52.507 52.037 -0.686 0.000 0.761 153 A CB -0.379 18.276 19.000 -0.575 0.000 0.801 153 A HN 0.478 nan 8.150 nan 0.000 0.473 154 F N -1.667 118.088 119.950 -0.327 0.000 2.577 154 F HA 0.369 4.897 4.527 0.001 0.000 0.282 154 F C 0.361 176.219 175.800 0.098 0.000 0.957 154 F CA -0.061 57.849 58.000 -0.151 0.000 1.168 154 F CB 0.427 39.374 39.000 -0.087 0.000 0.958 154 F HN -0.134 nan 8.300 nan 0.000 0.702 155 L N 1.302 122.691 121.223 0.277 0.000 2.313 155 L HA 0.657 4.998 4.340 0.001 0.000 0.273 155 L C -0.476 176.539 176.870 0.243 0.000 1.028 155 L CA -0.695 54.274 54.840 0.216 0.000 0.871 155 L CB 1.045 43.173 42.059 0.115 0.000 1.242 155 L HN -0.028 nan 8.230 nan 0.000 0.434 156 A N 2.852 125.830 122.820 0.263 0.000 2.316 156 A HA 0.820 5.141 4.320 0.001 0.000 0.324 156 A C 0.224 177.864 177.584 0.093 0.000 1.375 156 A CA -0.290 51.862 52.037 0.191 0.000 0.882 156 A CB 0.854 19.933 19.000 0.132 0.000 1.152 156 A HN 0.698 nan 8.150 nan 0.000 0.512 157 A N 1.813 124.679 122.820 0.076 0.000 2.336 157 A HA 0.688 5.008 4.320 0.001 0.000 0.291 157 A C 1.572 179.149 177.584 -0.011 0.000 1.266 157 A CA 0.139 52.200 52.037 0.039 0.000 0.891 157 A CB -0.388 18.646 19.000 0.057 0.000 1.366 157 A HN 1.400 nan 8.150 nan 0.000 0.507 158 G N -0.798 107.984 108.800 -0.029 0.000 2.440 158 G HA2 0.113 4.074 3.960 0.001 0.000 0.218 158 G HA3 0.113 4.074 3.960 0.001 0.000 0.218 158 G C 0.654 175.463 174.900 -0.152 0.000 1.154 158 G CA 1.514 46.574 45.100 -0.068 0.000 0.767 158 G HN 0.650 nan 8.290 nan 0.000 0.552 159 S N 0.576 116.130 115.700 -0.244 0.000 2.513 159 S HA 0.563 5.034 4.470 0.001 0.000 0.299 159 S C -2.860 171.478 174.600 -0.436 0.000 1.087 159 S CA -0.866 57.014 58.200 -0.535 0.000 1.012 159 S CB 2.735 65.257 63.200 -1.130 0.000 1.044 159 S HN 0.059 nan 8.310 nan 0.000 0.485 160 P HA 0.279 nan 4.420 nan 0.000 0.291 160 P C 0.757 177.975 177.300 -0.137 0.000 1.340 160 P CA -0.351 62.552 63.100 -0.327 0.000 0.799 160 P CB 0.773 32.356 31.700 -0.195 0.000 0.917 161 G N 3.408 112.093 108.800 -0.190 0.000 2.421 161 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 161 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 161 G C 1.272 176.072 174.900 -0.166 0.000 1.171 161 G CA 0.301 45.318 45.100 -0.138 0.000 0.775 161 G HN 0.431 nan 8.290 nan 0.000 0.543 162 I N -0.848 119.506 120.570 -0.360 0.000 2.202 162 I HA -0.138 4.033 4.170 0.001 0.000 0.242 162 I C 2.449 178.455 176.117 -0.186 0.000 1.091 162 I CA 1.119 62.078 61.300 -0.569 0.000 1.368 162 I CB -0.367 37.087 38.000 -0.909 0.000 1.058 162 I HN 0.199 nan 8.210 nan 0.000 0.410 163 Y N 2.574 122.744 120.300 -0.217 0.000 2.114 163 Y HA -0.342 4.209 4.550 0.002 0.000 0.282 163 Y C 2.445 178.327 175.900 -0.029 0.000 1.165 163 Y CA 1.973 60.003 58.100 -0.116 0.000 1.148 163 Y CB -0.357 38.046 38.460 -0.095 0.000 0.972 163 Y HN 0.212 nan 8.280 nan 0.000 0.504 164 N N -0.696 118.070 118.700 0.110 0.000 2.120 164 N HA -0.154 4.587 4.740 0.001 0.000 0.188 164 N C 1.783 177.356 175.510 0.105 0.000 1.024 164 N CA 1.916 55.040 53.050 0.123 0.000 0.852 164 N CB -0.874 37.688 38.487 0.125 0.000 1.003 164 N HN 0.390 nan 8.380 nan 0.000 0.424 165 T N 0.401 114.979 114.554 0.040 0.000 2.684 165 T HA -0.157 4.193 4.350 0.001 0.000 0.267 165 T C 2.148 176.900 174.700 0.087 0.000 1.036 165 T CA 2.163 64.314 62.100 0.086 0.000 1.148 165 T CB -0.716 68.295 68.868 0.239 0.000 0.863 165 T HN 0.574 nan 8.240 nan 0.000 0.436 166 T N 0.679 115.236 114.554 0.006 0.000 2.788 166 T HA -0.061 4.290 4.350 0.001 0.000 0.268 166 T C 1.904 176.540 174.700 -0.106 0.000 1.044 166 T CA 0.746 62.812 62.100 -0.057 0.000 1.139 166 T CB -0.152 68.640 68.868 -0.126 0.000 0.867 166 T HN 0.151 nan 8.240 nan 0.000 0.454 167 K N 0.416 120.715 120.400 -0.168 0.000 2.116 167 K HA 0.175 4.495 4.320 0.001 0.000 0.203 167 K C 1.910 178.456 176.600 -0.090 0.000 1.052 167 K CA 0.605 56.781 56.287 -0.184 0.000 0.952 167 K CB -0.857 31.462 32.500 -0.301 0.000 0.729 167 K HN 0.404 nan 8.250 nan 0.000 0.446 168 F N 1.784 121.648 119.950 -0.143 0.000 2.091 168 F HA -0.252 4.276 4.527 0.002 0.000 0.299 168 F C 2.464 178.208 175.800 -0.094 0.000 1.103 168 F CA 1.604 59.532 58.000 -0.119 0.000 1.228 168 F CB -0.753 38.204 39.000 -0.072 0.000 0.984 168 F HN 0.043 nan 8.300 nan 0.000 0.477 169 A N -0.386 122.498 122.820 0.107 0.000 1.877 169 A HA -0.134 4.187 4.320 0.001 0.000 0.216 169 A C 2.362 179.936 177.584 -0.018 0.000 1.186 169 A CA 1.899 53.957 52.037 0.035 0.000 0.620 169 A CB -1.244 17.763 19.000 0.011 0.000 0.822 169 A HN 0.176 nan 8.150 nan 0.000 0.443 170 V N 0.216 120.100 119.914 -0.050 0.000 2.407 170 V HA -0.262 3.859 4.120 0.001 0.000 0.248 170 V C 2.656 178.708 176.094 -0.071 0.000 1.055 170 V CA 2.334 64.597 62.300 -0.062 0.000 1.049 170 V CB -0.881 30.897 31.823 -0.075 0.000 0.662 170 V HN 0.739 nan 8.190 nan 0.000 0.455 171 R N 0.643 121.077 120.500 -0.110 0.000 2.075 171 R HA -0.096 4.245 4.340 0.001 0.000 0.232 171 R C 2.315 178.576 176.300 -0.066 0.000 1.126 171 R CA 1.893 57.914 56.100 -0.131 0.000 0.963 171 R CB -0.841 29.282 30.300 -0.294 0.000 0.858 171 R HN 0.455 nan 8.270 nan 0.000 0.435 172 G N 1.333 110.110 108.800 -0.039 0.000 2.418 172 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 172 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 172 G C 1.459 176.369 174.900 0.016 0.000 1.158 172 G CA 0.741 45.848 45.100 0.012 0.000 0.771 172 G HN 0.333 nan 8.290 nan 0.000 0.545 173 L N 0.781 122.002 121.223 -0.003 0.000 1.990 173 L HA -0.159 4.182 4.340 0.001 0.000 0.213 173 L C 3.031 179.896 176.870 -0.009 0.000 1.072 173 L CA 2.096 56.932 54.840 -0.007 0.000 0.755 173 L CB -0.283 41.763 42.059 -0.021 0.000 0.889 173 L HN 0.243 nan 8.230 nan 0.000 0.432 174 S N -0.386 115.297 115.700 -0.028 0.000 2.368 174 S HA -0.212 4.259 4.470 0.001 0.000 0.225 174 S C 1.674 176.241 174.600 -0.054 0.000 1.030 174 S CA 1.603 59.775 58.200 -0.047 0.000 0.999 174 S CB -0.323 62.833 63.200 -0.073 0.000 0.844 174 S HN 0.510 nan 8.310 nan 0.000 0.459 175 E N 1.152 121.332 120.200 -0.034 0.000 2.051 175 E HA -0.085 4.266 4.350 0.001 0.000 0.192 175 E C 2.336 179.011 176.600 0.126 0.000 0.991 175 E CA 1.303 57.706 56.400 0.005 0.000 0.799 175 E CB -0.177 29.604 29.700 0.134 0.000 0.748 175 E HN 0.353 nan 8.360 nan 0.000 0.449 176 S N 1.168 116.945 115.700 0.128 0.000 2.356 176 S HA -0.163 4.307 4.470 0.001 0.000 0.223 176 S C 1.972 176.640 174.600 0.113 0.000 1.032 176 S CA 0.835 59.123 58.200 0.147 0.000 1.005 176 S CB -0.262 62.981 63.200 0.071 0.000 0.867 176 S HN 0.128 nan 8.310 nan 0.000 0.449 177 L N 1.299 122.550 121.223 0.047 0.000 2.083 177 L HA -0.098 4.243 4.340 0.001 0.000 0.209 177 L C 2.116 178.977 176.870 -0.016 0.000 1.083 177 L CA 1.988 56.837 54.840 0.016 0.000 0.752 177 L CB -0.772 41.280 42.059 -0.011 0.000 0.899 177 L HN 0.395 nan 8.230 nan 0.000 0.433 178 H N -1.881 117.078 119.070 -0.186 0.000 2.289 178 H HA -0.272 4.286 4.556 0.002 0.000 0.296 178 H C 1.882 177.015 175.328 -0.325 0.000 1.091 178 H CA 2.732 58.579 56.048 -0.334 0.000 1.274 178 H CB -0.220 29.217 29.762 -0.542 0.000 1.364 178 H HN 0.438 nan 8.280 nan 0.000 0.490 179 Y N -0.044 120.343 120.300 0.144 0.000 2.263 179 Y HA -0.131 4.420 4.550 0.001 0.000 0.292 179 Y C 3.117 179.015 175.900 -0.004 0.000 1.130 179 Y CA 1.138 59.289 58.100 0.086 0.000 1.179 179 Y CB -0.568 37.992 38.460 0.166 0.000 0.998 179 Y HN 0.400 nan 8.280 nan 0.000 0.532 180 S N -0.289 115.486 115.700 0.125 0.000 2.406 180 S HA -0.095 4.376 4.470 0.001 0.000 0.228 180 S C 1.717 176.329 174.600 0.020 0.000 1.020 180 S CA 0.896 59.133 58.200 0.062 0.000 0.965 180 S CB -0.797 62.445 63.200 0.070 0.000 0.798 180 S HN 0.461 nan 8.310 nan 0.000 0.488 181 L N 0.678 121.899 121.223 -0.003 0.000 2.554 181 L HA 0.234 4.575 4.340 0.001 0.000 0.226 181 L C 2.093 178.918 176.870 -0.075 0.000 1.137 181 L CA 0.146 55.002 54.840 0.027 0.000 0.863 181 L CB -0.513 41.546 42.059 -0.001 0.000 0.985 181 L HN 0.297 nan 8.230 nan 0.000 0.451 182 L N 0.776 121.907 121.223 -0.154 0.000 2.129 182 L HA -0.248 4.093 4.340 0.001 0.000 0.212 182 L C 2.696 179.471 176.870 -0.160 0.000 1.087 182 L CA 1.575 56.314 54.840 -0.168 0.000 0.757 182 L CB -0.490 41.495 42.059 -0.124 0.000 0.896 182 L HN 0.401 nan 8.230 nan 0.000 0.434 183 K N -0.793 119.451 120.400 -0.259 0.000 2.432 183 K HA -0.154 4.166 4.320 0.001 0.000 0.196 183 K C 0.958 177.306 176.600 -0.419 0.000 1.038 183 K CA 1.117 57.185 56.287 -0.365 0.000 0.986 183 K CB -0.029 32.175 32.500 -0.494 0.000 0.782 183 K HN 0.272 nan 8.250 nan 0.000 0.485 184 Y N 1.586 121.856 120.300 -0.051 0.000 2.467 184 Y HA 0.252 4.802 4.550 0.000 0.000 0.250 184 Y C -0.399 175.465 175.900 -0.060 0.000 1.155 184 Y CA -0.627 57.444 58.100 -0.049 0.000 1.249 184 Y CB 0.321 38.751 38.460 -0.050 0.000 1.146 184 Y HN 0.133 nan 8.280 nan 0.000 0.524 185 E N 0.316 120.528 120.200 0.020 0.000 2.440 185 E HA -0.247 4.104 4.350 0.001 0.000 0.246 185 E C -0.544 176.042 176.600 -0.024 0.000 1.165 185 E CA 0.472 56.862 56.400 -0.018 0.000 0.726 185 E CB -1.843 27.853 29.700 -0.007 0.000 1.271 185 E HN 0.464 nan 8.360 nan 0.000 0.397 186 I N 0.983 121.535 120.570 -0.030 0.000 2.321 186 I HA 0.271 4.442 4.170 0.001 0.000 0.291 186 I C 1.245 177.233 176.117 -0.215 0.000 0.998 186 I CA -0.338 60.911 61.300 -0.085 0.000 1.227 186 I CB 1.378 39.348 38.000 -0.049 0.000 1.368 186 I HN 0.063 nan 8.210 nan 0.000 0.466 187 G N 5.344 113.952 108.800 -0.320 0.000 2.507 187 G HA2 0.544 4.504 3.960 0.001 0.000 0.271 187 G HA3 0.544 4.504 3.960 0.001 0.000 0.271 187 G C -0.727 173.591 174.900 -0.970 0.000 1.189 187 G CA -0.209 44.530 45.100 -0.601 0.000 0.859 187 G HN 0.384 nan 8.290 nan 0.000 0.542 188 V N 0.369 119.928 119.914 -0.592 0.000 2.668 188 V HA 0.558 4.679 4.120 0.001 0.000 0.304 188 V C -0.355 175.761 176.094 0.038 0.000 1.071 188 V CA -0.765 61.366 62.300 -0.283 0.000 0.894 188 V CB 1.899 33.650 31.823 -0.120 0.000 1.008 188 V HN 0.832 nan 8.190 nan 0.000 0.425 189 S N 2.500 118.255 115.700 0.092 0.000 2.526 189 S HA 0.686 5.157 4.470 0.001 0.000 0.293 189 S C -0.818 173.770 174.600 -0.020 0.000 1.092 189 S CA -0.609 57.629 58.200 0.062 0.000 0.980 189 S CB 2.256 65.563 63.200 0.178 0.000 1.048 189 S HN 0.716 nan 8.310 nan 0.000 0.483 190 V N 4.167 124.014 119.914 -0.112 0.000 2.370 190 V HA 0.579 4.700 4.120 0.001 0.000 0.283 190 V C -0.889 175.166 176.094 -0.066 0.000 1.023 190 V CA -0.835 61.419 62.300 -0.077 0.000 0.857 190 V CB 1.072 32.843 31.823 -0.087 0.000 0.985 190 V HN 0.752 nan 8.190 nan 0.000 0.443 191 L N 8.391 129.601 121.223 -0.022 0.000 2.281 191 L HA 0.520 4.861 4.340 0.001 0.000 0.285 191 L C -0.209 176.668 176.870 0.011 0.000 1.074 191 L CA 0.337 55.175 54.840 -0.005 0.000 0.817 191 L CB 0.471 42.548 42.059 0.031 0.000 1.168 191 L HN 0.791 nan 8.230 nan 0.000 0.434 192 C N 7.505 126.813 119.300 0.014 0.000 2.955 192 C HA 0.425 4.886 4.460 0.001 0.000 0.262 192 C C -2.213 172.842 174.990 0.108 0.000 1.279 192 C CA -1.173 57.895 59.018 0.083 0.000 1.615 192 C CB -0.219 27.629 27.740 0.180 0.000 1.755 192 C HN 0.674 nan 8.230 nan 0.000 0.452 193 P HA 0.343 nan 4.420 nan 0.000 0.279 193 P C 0.437 177.574 177.300 -0.272 0.000 1.252 193 P CA 0.514 63.600 63.100 -0.024 0.000 0.811 193 P CB 1.210 32.961 31.700 0.084 0.000 1.035 194 G N 0.964 109.239 108.800 -0.874 0.000 2.928 194 G HA2 0.314 4.275 3.960 0.001 0.000 0.163 194 G HA3 0.314 4.275 3.960 0.001 0.000 0.163 194 G C -0.282 174.419 174.900 -0.333 0.000 1.573 194 G CA -0.717 44.071 45.100 -0.520 0.000 1.084 194 G HN 0.434 nan 8.290 nan 0.000 0.569 195 L N 0.581 121.787 121.223 -0.028 0.000 2.367 195 L HA 0.339 4.680 4.340 0.001 0.000 0.275 195 L C -0.198 176.814 176.870 0.236 0.000 1.129 195 L CA -0.453 54.455 54.840 0.112 0.000 0.839 195 L CB 1.418 43.546 42.059 0.114 0.000 1.133 195 L HN 0.003 nan 8.230 nan 0.000 0.453 196 V N 3.502 123.490 119.914 0.124 0.000 2.732 196 V HA 0.279 4.400 4.120 0.001 0.000 0.310 196 V C 0.370 176.484 176.094 0.034 0.000 1.053 196 V CA -0.969 61.400 62.300 0.115 0.000 0.957 196 V CB 1.809 33.690 31.823 0.098 0.000 1.018 196 V HN 0.677 nan 8.190 nan 0.000 0.452 231 E N 1.519 121.590 120.200 -0.216 0.000 2.452 231 E HA 0.105 4.456 4.350 0.001 0.000 0.197 231 E C 0.309 176.931 176.600 0.036 0.000 1.022 231 E CA 0.402 56.820 56.400 0.030 0.000 0.890 231 E CB -0.127 29.640 29.700 0.112 0.000 0.918 231 E HN 0.521 nan 8.360 nan 0.000 0.496 232 F N -0.527 119.433 119.950 0.017 0.000 2.688 232 F HA 0.537 5.064 4.527 0.001 0.000 0.310 232 F C 0.884 176.708 175.800 0.040 0.000 1.098 232 F CA -0.866 57.142 58.000 0.013 0.000 1.228 232 F CB -0.064 38.929 39.000 -0.011 0.000 1.042 232 F HN -0.089 nan 8.300 nan 0.000 0.557 233 G N 1.973 110.683 108.800 -0.152 0.000 2.527 233 G HA2 0.285 4.245 3.960 0.001 0.000 0.248 233 G HA3 0.285 4.245 3.960 0.001 0.000 0.248 233 G C -0.365 174.564 174.900 0.049 0.000 1.231 233 G CA -0.687 44.404 45.100 -0.016 0.000 0.838 233 G HN 0.392 nan 8.290 nan 0.000 0.570 234 M N 1.376 121.030 119.600 0.090 0.000 2.238 234 M HA 0.147 4.628 4.480 0.001 0.000 0.347 234 M C 0.252 176.562 176.300 0.018 0.000 1.173 234 M CA -0.298 55.003 55.300 0.001 0.000 1.147 234 M CB 0.518 33.017 32.600 -0.169 0.000 1.547 234 M HN 0.363 nan 8.290 nan 0.000 0.455 235 E N 5.407 125.606 120.200 -0.002 0.000 2.465 235 E HA 0.012 4.362 4.350 0.001 0.000 0.260 235 E C -1.991 174.614 176.600 0.009 0.000 0.980 235 E CA -1.151 55.252 56.400 0.004 0.000 0.927 235 E CB 0.427 30.124 29.700 -0.004 0.000 0.934 235 E HN 0.522 nan 8.360 nan 0.000 0.459 236 P HA -0.134 nan 4.420 nan 0.000 0.218 236 P C 0.672 177.977 177.300 0.009 0.000 1.148 236 P CA 0.993 64.106 63.100 0.022 0.000 0.822 236 P CB 0.372 32.083 31.700 0.019 0.000 0.784 237 D N -0.997 119.403 120.400 -0.001 0.000 2.144 237 D HA -0.095 4.546 4.640 0.001 0.000 0.199 237 D C 2.004 178.294 176.300 -0.016 0.000 0.984 237 D CA 0.991 54.984 54.000 -0.012 0.000 0.834 237 D CB -0.605 40.185 40.800 -0.015 0.000 0.955 237 D HN -0.010 nan 8.370 nan 0.000 0.465 238 V N 1.154 121.059 119.914 -0.015 0.000 2.358 238 V HA -0.202 3.919 4.120 0.001 0.000 0.246 238 V C 2.524 178.609 176.094 -0.015 0.000 1.047 238 V CA 0.999 63.286 62.300 -0.022 0.000 1.035 238 V CB -0.302 31.502 31.823 -0.031 0.000 0.658 238 V HN 0.146 nan 8.190 nan 0.000 0.452 239 I N 0.772 121.343 120.570 0.001 0.000 2.163 239 I HA -0.200 3.971 4.170 0.001 0.000 0.243 239 I C 2.594 178.722 176.117 0.018 0.000 1.085 239 I CA 1.863 63.180 61.300 0.028 0.000 1.347 239 I CB -0.913 37.129 38.000 0.070 0.000 1.044 239 I HN 0.393 nan 8.210 nan 0.000 0.408 240 G N 0.257 109.061 108.800 0.006 0.000 2.418 240 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 240 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 240 G C 1.862 176.741 174.900 -0.034 0.000 1.158 240 G CA 0.841 45.936 45.100 -0.009 0.000 0.771 240 G HN 0.500 nan 8.290 nan 0.000 0.545 241 A N 0.899 123.695 122.820 -0.040 0.000 1.883 241 A HA -0.067 4.254 4.320 0.001 0.000 0.217 241 A C 2.455 180.011 177.584 -0.048 0.000 1.186 241 A CA 1.781 53.783 52.037 -0.059 0.000 0.624 241 A CB -0.417 18.553 19.000 -0.050 0.000 0.822 241 A HN 0.379 nan 8.150 nan 0.000 0.444 242 R N -0.812 119.674 120.500 -0.023 0.000 2.092 242 R HA -0.049 4.292 4.340 0.001 0.000 0.231 242 R C 1.999 178.296 176.300 -0.006 0.000 1.119 242 R CA 1.269 57.365 56.100 -0.007 0.000 0.970 242 R CB -0.518 29.791 30.300 0.015 0.000 0.864 242 R HN 0.396 nan 8.270 nan 0.000 0.440 243 V N 1.379 121.290 119.914 -0.006 0.000 2.295 243 V HA -0.246 3.875 4.120 0.001 0.000 0.246 243 V C 2.217 178.292 176.094 -0.031 0.000 1.049 243 V CA 1.730 64.025 62.300 -0.008 0.000 1.024 243 V CB -0.367 31.460 31.823 0.006 0.000 0.648 243 V HN 0.245 nan 8.190 nan 0.000 0.447 244 I N -0.156 120.380 120.570 -0.057 0.000 2.163 244 I HA -0.251 3.920 4.170 0.001 0.000 0.243 244 I C 2.740 178.826 176.117 -0.051 0.000 1.085 244 I CA 1.810 63.050 61.300 -0.100 0.000 1.347 244 I CB -0.428 37.403 38.000 -0.282 0.000 1.044 244 I HN 0.341 nan 8.210 nan 0.000 0.408 245 E N 1.272 121.442 120.200 -0.051 0.000 2.085 245 E HA -0.255 4.096 4.350 0.001 0.000 0.194 245 E C 2.220 178.823 176.600 0.005 0.000 0.994 245 E CA 1.756 58.147 56.400 -0.016 0.000 0.801 245 E CB -0.057 29.634 29.700 -0.015 0.000 0.743 245 E HN 0.487 nan 8.360 nan 0.000 0.453 246 A N 0.749 123.567 122.820 -0.004 0.000 1.930 246 A HA -0.134 4.187 4.320 0.001 0.000 0.217 246 A C 2.380 179.949 177.584 -0.024 0.000 1.175 246 A CA 1.612 53.651 52.037 0.003 0.000 0.627 246 A CB -0.525 18.477 19.000 0.004 0.000 0.815 246 A HN 0.284 nan 8.150 nan 0.000 0.443 247 M N -0.579 118.951 119.600 -0.116 0.000 2.106 247 M HA -0.217 4.264 4.480 0.001 0.000 0.259 247 M C 2.065 178.290 176.300 -0.124 0.000 1.068 247 M CA 1.916 56.981 55.300 -0.392 0.000 1.100 247 M CB -0.366 31.982 32.600 -0.420 0.000 1.351 247 M HN 0.307 nan 8.290 nan 0.000 0.404 248 K N -0.061 120.358 120.400 0.031 0.000 2.209 248 K HA -0.053 4.268 4.320 0.001 0.000 0.204 248 K C 1.740 178.379 176.600 0.066 0.000 1.048 248 K CA 1.244 57.583 56.287 0.086 0.000 0.940 248 K CB -0.128 32.446 32.500 0.123 0.000 0.729 248 K HN 0.314 nan 8.250 nan 0.000 0.451 249 A N 1.074 123.929 122.820 0.059 0.000 2.275 249 A HA -0.015 4.306 4.320 0.001 0.000 0.212 249 A C 0.504 178.147 177.584 0.099 0.000 1.201 249 A CA 0.019 52.096 52.037 0.067 0.000 0.843 249 A CB -0.189 18.845 19.000 0.057 0.000 0.873 249 A HN 0.422 nan 8.150 nan 0.000 0.492 250 N N -0.310 118.480 118.700 0.149 0.000 2.714 250 N HA -0.199 4.542 4.740 0.001 0.000 0.252 250 N C -0.117 175.527 175.510 0.224 0.000 1.014 250 N CA 0.853 54.054 53.050 0.252 0.000 0.735 250 N CB -1.477 37.103 38.487 0.155 0.000 0.924 250 N HN 0.683 nan 8.380 nan 0.000 0.540 251 R N 0.786 121.368 120.500 0.137 0.000 2.347 251 R HA 0.140 4.481 4.340 0.001 0.000 0.304 251 R C 1.754 178.029 176.300 -0.041 0.000 1.072 251 R CA -0.360 55.772 56.100 0.055 0.000 0.980 251 R CB 0.307 30.631 30.300 0.041 0.000 0.986 251 R HN 0.412 nan 8.270 nan 0.000 0.448 252 L N 3.388 124.469 121.223 -0.235 0.000 1.988 252 L HA -0.103 4.238 4.340 0.001 0.000 0.207 252 L C 0.045 176.568 176.870 -0.578 0.000 1.071 252 L CA 1.487 55.969 54.840 -0.598 0.000 0.744 252 L CB -0.021 41.509 42.059 -0.881 0.000 0.893 252 L HN 0.754 nan 8.230 nan 0.000 0.433 253 H N -0.583 118.365 119.070 -0.203 0.000 2.488 253 H HA 0.391 4.948 4.556 0.002 0.000 0.322 253 H C -0.557 174.497 175.328 -0.456 0.000 1.078 253 H CA -0.434 55.384 56.048 -0.384 0.000 1.260 253 H CB 1.034 30.476 29.762 -0.534 0.000 1.425 253 H HN 0.065 nan 8.280 nan 0.000 0.471 254 I N 4.398 124.781 120.570 -0.312 0.000 2.307 254 I HA 0.103 4.274 4.170 0.001 0.000 0.287 254 I C -0.654 175.332 176.117 -0.218 0.000 1.054 254 I CA -0.401 60.794 61.300 -0.176 0.000 1.218 254 I CB 0.161 38.131 38.000 -0.051 0.000 1.398 254 I HN 0.463 nan 8.210 nan 0.000 0.475 255 F N 4.505 124.526 119.950 0.118 0.000 2.451 255 F HA 0.121 4.649 4.527 0.002 0.000 0.356 255 F C 1.848 177.729 175.800 0.136 0.000 1.178 255 F CA -0.527 57.540 58.000 0.111 0.000 1.210 255 F CB 0.407 39.442 39.000 0.058 0.000 1.504 255 F HN 0.519 nan 8.300 nan 0.000 0.598 256 S N -0.129 115.759 115.700 0.314 0.000 2.419 256 S HA -0.168 4.303 4.470 0.001 0.000 0.233 256 S C 0.348 175.094 174.600 0.243 0.000 1.016 256 S CA 0.885 59.241 58.200 0.260 0.000 0.974 256 S CB -0.654 62.713 63.200 0.279 0.000 0.786 256 S HN 0.482 nan 8.310 nan 0.000 0.492 257 H N 1.878 121.061 119.070 0.188 0.000 2.504 257 H HA 0.447 5.003 4.556 0.001 0.000 0.322 257 H C -2.012 173.394 175.328 0.130 0.000 1.055 257 H CA -2.049 54.095 56.048 0.160 0.000 1.231 257 H CB 1.190 31.090 29.762 0.229 0.000 1.417 257 H HN 0.061 nan 8.280 nan 0.000 0.472 258 P HA -0.089 nan 4.420 nan 0.000 0.226 258 P C 0.491 177.798 177.300 0.011 0.000 1.153 258 P CA 0.675 63.809 63.100 0.056 0.000 0.777 258 P CB 0.462 32.170 31.700 0.014 0.000 0.794 259 D N -0.630 119.774 120.400 0.006 0.000 2.170 259 D HA -0.206 4.435 4.640 0.001 0.000 0.193 259 D C 1.126 177.237 176.300 -0.316 0.000 1.004 259 D CA 1.579 55.456 54.000 -0.205 0.000 0.860 259 D CB -0.933 39.623 40.800 -0.407 0.000 0.931 259 D HN 0.447 nan 8.370 nan 0.000 0.448 260 H N -0.987 118.048 119.070 -0.058 0.000 2.551 260 H HA 0.240 4.797 4.556 0.001 0.000 0.271 260 H C 1.531 176.725 175.328 -0.224 0.000 0.984 260 H CA 0.007 55.978 56.048 -0.129 0.000 1.164 260 H CB 0.375 30.053 29.762 -0.140 0.000 1.437 260 H HN 0.021 nan 8.280 nan 0.000 0.550 261 K N 1.143 121.459 120.400 -0.140 0.000 2.032 261 K HA -0.188 4.133 4.320 0.001 0.000 0.209 261 K C 1.333 177.816 176.600 -0.195 0.000 1.048 261 K CA 1.505 57.658 56.287 -0.225 0.000 0.927 261 K CB 0.272 32.670 32.500 -0.169 0.000 0.712 261 K HN 0.170 nan 8.250 nan 0.000 0.441 262 E N 0.681 120.801 120.200 -0.132 0.000 2.072 262 E HA -0.205 4.146 4.350 0.001 0.000 0.191 262 E C 1.877 178.408 176.600 -0.115 0.000 0.985 262 E CA 1.057 57.393 56.400 -0.107 0.000 0.801 262 E CB -0.159 29.496 29.700 -0.076 0.000 0.750 262 E HN 0.477 nan 8.360 nan 0.000 0.452 263 E N 0.352 120.488 120.200 -0.107 0.000 2.085 263 E HA -0.193 4.158 4.350 0.001 0.000 0.194 263 E C 2.108 178.600 176.600 -0.179 0.000 0.994 263 E CA 0.766 57.109 56.400 -0.095 0.000 0.801 263 E CB -0.042 29.636 29.700 -0.036 0.000 0.743 263 E HN 0.066 nan 8.360 nan 0.000 0.453 264 L N 1.426 122.472 121.223 -0.295 0.000 2.093 264 L HA -0.132 4.209 4.340 0.001 0.000 0.208 264 L C 2.509 178.991 176.870 -0.647 0.000 1.085 264 L CA 1.673 56.165 54.840 -0.580 0.000 0.755 264 L CB -0.482 41.103 42.059 -0.790 0.000 0.904 264 L HN 0.040 nan 8.230 nan 0.000 0.435 265 R N -0.550 119.734 120.500 -0.361 0.000 2.091 265 R HA -0.254 4.087 4.340 0.001 0.000 0.238 265 R C 2.204 178.459 176.300 -0.075 0.000 1.136 265 R CA 1.839 57.843 56.100 -0.161 0.000 0.959 265 R CB -0.223 30.027 30.300 -0.084 0.000 0.856 265 R HN 0.446 nan 8.270 nan 0.000 0.437 266 E N 0.129 120.274 120.200 -0.091 0.000 2.077 266 E HA -0.121 4.230 4.350 0.001 0.000 0.193 266 E C 1.892 178.489 176.600 -0.005 0.000 0.989 266 E CA 1.581 57.962 56.400 -0.031 0.000 0.800 266 E CB -0.198 29.482 29.700 -0.034 0.000 0.746 266 E HN 0.193 nan 8.360 nan 0.000 0.452 267 V N 0.486 120.361 119.914 -0.065 0.000 2.287 267 V HA -0.238 3.883 4.120 0.001 0.000 0.248 267 V C 2.137 178.325 176.094 0.157 0.000 1.053 267 V CA 1.861 64.163 62.300 0.003 0.000 1.027 267 V CB -0.678 31.104 31.823 -0.068 0.000 0.646 267 V HN 0.253 nan 8.190 nan 0.000 0.447 268 F N 0.698 120.675 119.950 0.045 0.000 2.134 268 F HA -0.142 4.386 4.527 0.002 0.000 0.299 268 F C 2.358 178.192 175.800 0.055 0.000 1.097 268 F CA 1.262 59.296 58.000 0.056 0.000 1.264 268 F CB -1.212 37.802 39.000 0.024 0.000 1.001 268 F HN 0.254 nan 8.300 nan 0.000 0.479 269 D N 0.169 120.707 120.400 0.230 0.000 2.123 269 D HA -0.168 4.473 4.640 0.001 0.000 0.196 269 D C 2.148 178.522 176.300 0.124 0.000 0.992 269 D CA 1.361 55.444 54.000 0.138 0.000 0.833 269 D CB -0.399 40.453 40.800 0.086 0.000 0.954 269 D HN 0.392 nan 8.370 nan 0.000 0.455 270 E N 0.100 120.371 120.200 0.119 0.000 2.110 270 E HA -0.110 4.241 4.350 0.001 0.000 0.193 270 E C 2.362 179.038 176.600 0.127 0.000 0.988 270 E CA 0.419 56.881 56.400 0.103 0.000 0.804 270 E CB -0.027 29.724 29.700 0.086 0.000 0.745 270 E HN 0.322 nan 8.360 nan 0.000 0.458 271 I N 1.148 121.822 120.570 0.173 0.000 2.163 271 I HA -0.276 3.895 4.170 0.001 0.000 0.243 271 I C 2.246 178.491 176.117 0.213 0.000 1.085 271 I CA 0.775 62.187 61.300 0.186 0.000 1.347 271 I CB -0.256 37.886 38.000 0.237 0.000 1.044 271 I HN 0.144 nan 8.210 nan 0.000 0.408 272 I N 1.169 121.868 120.570 0.216 0.000 2.264 272 I HA -0.263 3.908 4.170 0.001 0.000 0.248 272 I C 2.759 179.011 176.117 0.226 0.000 1.111 272 I CA 1.611 63.051 61.300 0.234 0.000 1.382 272 I CB -1.508 36.557 38.000 0.109 0.000 1.060 272 I HN 0.201 nan 8.210 nan 0.000 0.418 273 A N 0.171 123.079 122.820 0.148 0.000 2.121 273 A HA -0.160 4.161 4.320 0.001 0.000 0.218 273 A C 2.109 179.749 177.584 0.093 0.000 1.154 273 A CA 1.034 53.134 52.037 0.104 0.000 0.679 273 A CB -0.551 18.493 19.000 0.073 0.000 0.795 273 A HN 0.492 nan 8.150 nan 0.000 0.458 274 E N -1.618 118.643 120.200 0.101 0.000 2.427 274 E HA -0.015 4.336 4.350 0.001 0.000 0.196 274 E C -0.549 176.037 176.600 -0.025 0.000 1.028 274 E CA -0.267 56.149 56.400 0.027 0.000 0.864 274 E CB -0.057 29.644 29.700 0.002 0.000 0.813 274 E HN 0.736 nan 8.360 nan 0.000 0.514 275 Y N 1.935 122.232 120.300 -0.005 0.000 2.597 275 Y HA -0.073 4.478 4.550 0.001 0.000 0.336 275 Y C 0.802 176.630 175.900 -0.119 0.000 1.216 275 Y CA 0.402 58.485 58.100 -0.029 0.000 1.463 275 Y CB 0.480 38.938 38.460 -0.002 0.000 1.303 275 Y HN -0.076 nan 8.280 nan 0.000 0.576 276 Q N 2.419 122.128 119.800 -0.152 0.000 2.316 276 Q HA 0.123 4.464 4.340 0.001 0.000 0.264 276 Q C -1.045 174.722 176.000 -0.388 0.000 0.987 276 Q CA -0.834 54.699 55.803 -0.449 0.000 0.852 276 Q CB 1.620 29.724 28.738 -1.057 0.000 1.287 276 Q HN 0.592 nan 8.270 nan 0.000 0.448 277 D N 2.406 122.673 120.400 -0.221 0.000 2.600 277 D HA 0.040 4.681 4.640 0.001 0.000 0.226 277 D C -0.744 175.515 176.300 -0.067 0.000 1.119 277 D CA 0.141 54.087 54.000 -0.089 0.000 1.051 277 D CB -0.426 40.351 40.800 -0.039 0.000 1.106 277 D HN 0.178 nan 8.370 nan 0.000 0.491 278 Y N 1.901 122.233 120.300 0.054 0.000 2.357 278 Y HA 0.249 4.800 4.550 0.001 0.000 0.340 278 Y C -1.116 174.776 175.900 -0.015 0.000 1.260 278 Y CA -2.172 55.945 58.100 0.028 0.000 1.425 278 Y CB -0.254 38.236 38.460 0.050 0.000 1.326 278 Y HN 0.297 nan 8.280 nan 0.000 0.580 279 P HA 0.094 nan 4.420 nan 0.000 0.272 279 P C -1.214 176.051 177.300 -0.058 0.000 1.223 279 P CA -0.512 62.600 63.100 0.020 0.000 0.784 279 P CB 0.662 32.376 31.700 0.023 0.000 0.923 280 K N 2.495 122.766 120.400 -0.216 0.000 2.395 280 K HA 0.040 4.360 4.320 0.001 0.000 0.283 280 K C 0.739 177.289 176.600 -0.083 0.000 1.068 280 K CA 0.104 56.178 56.287 -0.355 0.000 1.039 280 K CB 0.010 32.187 32.500 -0.538 0.000 0.924 280 K HN 0.515 nan 8.250 nan 0.000 0.468 281 D N 3.993 124.415 120.400 0.037 0.000 2.383 281 D HA 0.204 4.844 4.640 0.001 0.000 0.248 281 D C -2.312 174.041 176.300 0.090 0.000 1.170 281 D CA -1.932 52.100 54.000 0.055 0.000 0.977 281 D CB 0.160 40.992 40.800 0.053 0.000 1.120 281 D HN 0.189 nan 8.370 nan 0.000 0.481 282 P HA 0.152 nan 4.420 nan 0.000 0.267 282 P C 0.820 178.160 177.300 0.068 0.000 1.209 282 P CA 0.479 63.611 63.100 0.053 0.000 0.763 282 P CB 0.709 32.423 31.700 0.025 0.000 0.816 283 G N 2.898 111.747 108.800 0.081 0.000 2.194 283 G HA2 -0.379 3.582 3.960 0.001 0.000 0.236 283 G HA3 -0.379 3.582 3.960 0.001 0.000 0.236 283 G C 0.732 175.687 174.900 0.092 0.000 0.987 283 G CA 0.258 45.395 45.100 0.062 0.000 0.635 283 G HN 0.512 nan 8.290 nan 0.000 0.520 284 Y N 1.720 122.033 120.300 0.021 0.000 2.102 284 Y HA -0.204 4.348 4.550 0.002 0.000 0.280 284 Y C 2.436 178.362 175.900 0.044 0.000 1.178 284 Y CA 2.711 60.833 58.100 0.037 0.000 1.146 284 Y CB -0.074 38.410 38.460 0.040 0.000 0.968 284 Y HN 0.300 nan 8.280 nan 0.000 0.504 285 D N -0.239 120.301 120.400 0.234 0.000 2.097 285 D HA -0.195 4.445 4.640 0.001 0.000 0.195 285 D C 2.176 178.484 176.300 0.014 0.000 0.989 285 D CA 1.810 55.891 54.000 0.136 0.000 0.827 285 D CB -0.434 40.462 40.800 0.160 0.000 0.966 285 D HN 0.569 nan 8.370 nan 0.000 0.456 286 Q N 0.122 119.933 119.800 0.018 0.000 2.020 286 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 286 Q C 2.325 178.327 176.000 0.004 0.000 0.982 286 Q CA 1.058 56.866 55.803 0.007 0.000 0.838 286 Q CB -0.096 28.637 28.738 -0.008 0.000 0.899 286 Q HN 0.178 nan 8.270 nan 0.000 0.423 287 R N 0.401 120.878 120.500 -0.038 0.000 2.103 287 R HA -0.168 4.173 4.340 0.001 0.000 0.242 287 R C 2.068 178.354 176.300 -0.023 0.000 1.142 287 R CA 1.525 57.606 56.100 -0.031 0.000 0.960 287 R CB -0.139 30.121 30.300 -0.066 0.000 0.858 287 R HN 0.120 nan 8.270 nan 0.000 0.439 288 V N 0.733 120.536 119.914 -0.185 0.000 2.667 288 V HA -0.124 3.997 4.120 0.001 0.000 0.252 288 V C 2.389 178.461 176.094 -0.036 0.000 1.065 288 V CA 1.544 63.730 62.300 -0.189 0.000 1.083 288 V CB -0.332 31.222 31.823 -0.449 0.000 0.692 288 V HN 0.519 nan 8.190 nan 0.000 0.468 289 A N -0.249 122.576 122.820 0.008 0.000 1.877 289 A HA -0.218 4.103 4.320 0.001 0.000 0.216 289 A C 2.093 179.746 177.584 0.115 0.000 1.186 289 A CA 1.848 53.919 52.037 0.058 0.000 0.620 289 A CB -0.683 18.350 19.000 0.056 0.000 0.822 289 A HN 0.487 nan 8.150 nan 0.000 0.443 290 F N 0.924 120.869 119.950 -0.008 0.000 2.134 290 F HA -0.147 4.381 4.527 0.001 0.000 0.299 290 F C 2.348 178.205 175.800 0.095 0.000 1.097 290 F CA 2.043 60.059 58.000 0.027 0.000 1.264 290 F CB -0.027 38.963 39.000 -0.017 0.000 1.001 290 F HN 0.225 nan 8.300 nan 0.000 0.479 291 E N 0.577 120.858 120.200 0.135 0.000 2.110 291 E HA -0.217 4.134 4.350 0.001 0.000 0.193 291 E C 2.439 179.034 176.600 -0.008 0.000 0.988 291 E CA 1.609 58.037 56.400 0.047 0.000 0.804 291 E CB -0.645 29.095 29.700 0.066 0.000 0.745 291 E HN 0.534 nan 8.360 nan 0.000 0.458 292 K N 0.933 121.340 120.400 0.011 0.000 2.097 292 K HA -0.155 4.166 4.320 0.001 0.000 0.206 292 K C 1.878 178.473 176.600 -0.009 0.000 1.049 292 K CA 1.412 57.702 56.287 0.004 0.000 0.933 292 K CB -1.197 31.317 32.500 0.023 0.000 0.717 292 K HN 0.157 nan 8.250 nan 0.000 0.442 293 F N 1.999 121.844 119.950 -0.174 0.000 2.075 293 F HA -0.198 4.329 4.527 0.001 0.000 0.297 293 F C 2.617 178.271 175.800 -0.244 0.000 1.113 293 F CA 2.383 60.248 58.000 -0.225 0.000 1.218 293 F CB 0.015 38.819 39.000 -0.328 0.000 0.984 293 F HN 0.300 nan 8.300 nan 0.000 0.472 294 R N 0.814 121.167 120.500 -0.245 0.000 2.115 294 R HA 0.031 4.372 4.340 0.001 0.000 0.230 294 R C 2.077 178.290 176.300 -0.146 0.000 1.111 294 R CA 1.247 57.198 56.100 -0.249 0.000 0.976 294 R CB -1.328 28.851 30.300 -0.201 0.000 0.870 294 R HN 0.220 nan 8.270 nan 0.000 0.445 295 A N 1.364 124.131 122.820 -0.088 0.000 1.933 295 A HA -0.184 4.136 4.320 0.001 0.000 0.218 295 A C 1.464 179.006 177.584 -0.070 0.000 1.175 295 A CA 1.817 53.844 52.037 -0.017 0.000 0.628 295 A CB -0.507 18.484 19.000 -0.016 0.000 0.814 295 A HN 0.375 nan 8.150 nan 0.000 0.444 296 D N -0.672 119.629 120.400 -0.165 0.000 2.084 296 D HA -0.108 4.533 4.640 0.001 0.000 0.196 296 D C 2.351 178.528 176.300 -0.205 0.000 0.985 296 D CA 1.592 55.475 54.000 -0.195 0.000 0.826 296 D CB -0.543 40.105 40.800 -0.253 0.000 0.978 296 D HN 0.393 nan 8.370 nan 0.000 0.456 297 S N -0.141 115.384 115.700 -0.292 0.000 2.369 297 S HA -0.238 4.232 4.470 0.001 0.000 0.225 297 S C 1.952 176.520 174.600 -0.054 0.000 1.043 297 S CA 1.107 59.180 58.200 -0.212 0.000 1.074 297 S CB -0.596 62.431 63.200 -0.289 0.000 0.962 297 S HN 0.188 nan 8.310 nan 0.000 0.433 298 F N 2.658 122.475 119.950 -0.221 0.000 2.126 298 F HA 0.020 4.548 4.527 0.001 0.000 0.299 298 F C 2.500 178.184 175.800 -0.194 0.000 1.096 298 F CA 1.020 58.886 58.000 -0.223 0.000 1.255 298 F CB -1.407 37.465 39.000 -0.213 0.000 0.997 298 F HN 0.301 nan 8.300 nan 0.000 0.479 299 A N -0.235 122.463 122.820 -0.203 0.000 1.940 299 A HA -0.247 4.074 4.320 0.001 0.000 0.219 299 A C 2.102 179.579 177.584 -0.179 0.000 1.176 299 A CA 1.887 53.769 52.037 -0.258 0.000 0.631 299 A CB -0.889 18.009 19.000 -0.169 0.000 0.814 299 A HN 0.464 nan 8.150 nan 0.000 0.446 300 E N 0.526 120.651 120.200 -0.124 0.000 2.031 300 E HA -0.063 4.288 4.350 0.001 0.000 0.193 300 E C 2.005 178.573 176.600 -0.052 0.000 0.994 300 E CA 1.838 58.188 56.400 -0.083 0.000 0.800 300 E CB -0.639 29.010 29.700 -0.084 0.000 0.752 300 E HN 0.429 nan 8.360 nan 0.000 0.447 301 A N 1.056 123.853 122.820 -0.038 0.000 1.917 301 A HA -0.243 4.078 4.320 0.001 0.000 0.219 301 A C 2.290 179.920 177.584 0.077 0.000 1.182 301 A CA 1.969 54.025 52.037 0.032 0.000 0.633 301 A CB -0.596 18.444 19.000 0.067 0.000 0.819 301 A HN 0.275 nan 8.150 nan 0.000 0.448 302 R N -1.257 119.202 120.500 -0.069 0.000 2.075 302 R HA -0.075 4.266 4.340 0.001 0.000 0.232 302 R C 2.529 178.848 176.300 0.031 0.000 1.126 302 R CA 1.321 57.424 56.100 0.005 0.000 0.963 302 R CB -0.351 29.802 30.300 -0.245 0.000 0.858 302 R HN 0.525 nan 8.270 nan 0.000 0.435 303 R N 0.836 121.320 120.500 -0.026 0.000 2.091 303 R HA -0.149 4.192 4.340 0.001 0.000 0.238 303 R C 2.310 178.622 176.300 0.020 0.000 1.136 303 R CA 1.465 57.560 56.100 -0.009 0.000 0.959 303 R CB 0.053 30.334 30.300 -0.032 0.000 0.856 303 R HN 0.222 nan 8.270 nan 0.000 0.437 304 Q N -0.166 119.649 119.800 0.026 0.000 2.061 304 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 304 Q C 2.100 178.135 176.000 0.058 0.000 0.984 304 Q CA 1.769 57.592 55.803 0.033 0.000 0.846 304 Q CB -0.682 28.074 28.738 0.029 0.000 0.902 304 Q HN 0.235 nan 8.270 nan 0.000 0.421 305 S N 0.141 115.908 115.700 0.112 0.000 2.383 305 S HA -0.112 4.359 4.470 0.001 0.000 0.229 305 S C 1.062 175.735 174.600 0.122 0.000 1.030 305 S CA 0.608 58.900 58.200 0.153 0.000 1.002 305 S CB 0.141 63.541 63.200 0.333 0.000 0.829 305 S HN 0.233 nan 8.310 nan 0.000 0.467 306 R N 0.000 120.556 120.500 0.093 0.000 2.786 306 R HA 0.000 4.341 4.340 0.001 0.000 0.208 306 R CA 0.000 56.142 56.100 0.070 0.000 0.921 306 R CB 0.000 30.332 30.300 0.053 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535