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 3dst_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSKX XDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 5 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 6 K N 1.754 122.134 120.400 -0.034 0.000 2.430 6 K HA 0.188 4.483 4.320 -0.042 0.000 0.280 6 K C -0.995 175.589 176.600 -0.027 0.000 1.063 6 K CA 0.860 57.133 56.287 -0.024 0.000 1.071 6 K CB 0.190 32.674 32.500 -0.026 0.000 0.899 6 K HN 0.181 nan 8.250 nan 0.000 0.473 7 D N 0.942 121.338 120.400 -0.005 0.000 2.710 7 D HA 0.173 4.788 4.640 -0.042 0.000 0.276 7 D C -1.393 174.932 176.300 0.042 0.000 1.267 7 D CA -0.597 53.406 54.000 0.004 0.000 0.772 7 D CB 1.393 42.184 40.800 -0.014 0.000 1.299 7 D HN 0.123 nan 8.370 nan 0.000 0.421 8 V N -0.961 119.004 119.914 0.085 0.000 2.837 8 V HA 0.849 4.944 4.120 -0.042 0.000 0.310 8 V C -0.128 176.023 176.094 0.096 0.000 1.059 8 V CA -0.220 62.146 62.300 0.110 0.000 1.004 8 V CB 1.541 33.477 31.823 0.188 0.000 1.045 8 V HN 0.529 nan 8.190 nan 0.000 0.465 9 T N 5.105 119.701 114.554 0.070 0.000 2.772 9 T HA 0.583 4.907 4.350 -0.042 0.000 0.288 9 T C -0.023 174.707 174.700 0.050 0.000 0.994 9 T CA -0.068 62.066 62.100 0.056 0.000 0.951 9 T CB 0.587 69.475 68.868 0.033 0.000 0.933 9 T HN 0.615 nan 8.240 nan 0.000 0.447 10 I N 3.320 123.925 120.570 0.059 0.000 2.529 10 I HA 0.182 4.326 4.170 -0.042 0.000 0.284 10 I C 0.897 177.021 176.117 0.012 0.000 1.082 10 I CA -0.382 60.936 61.300 0.030 0.000 1.406 10 I CB 0.667 38.693 38.000 0.043 0.000 1.405 10 I HN 0.347 nan 8.210 nan 0.000 0.548 11 K N 3.598 123.994 120.400 -0.007 0.000 2.237 11 K HA 0.111 4.406 4.320 -0.042 0.000 0.270 11 K C 1.214 177.809 176.600 -0.008 0.000 1.015 11 K CA -0.149 56.133 56.287 -0.009 0.000 0.949 11 K CB 0.966 33.456 32.500 -0.018 0.000 0.976 11 K HN 0.743 nan 8.250 nan 0.000 0.472 12 S N 0.655 116.352 115.700 -0.005 0.000 2.419 12 S HA -0.163 4.282 4.470 -0.042 0.000 0.233 12 S C 1.066 175.660 174.600 -0.010 0.000 1.016 12 S CA 1.551 59.749 58.200 -0.004 0.000 0.974 12 S CB -0.247 62.952 63.200 -0.002 0.000 0.786 12 S HN 0.783 nan 8.310 nan 0.000 0.492 13 D N 1.697 122.087 120.400 -0.016 0.000 2.342 13 D HA 0.405 5.020 4.640 -0.042 0.000 0.221 13 D C 0.499 176.780 176.300 -0.032 0.000 1.101 13 D CA 0.027 54.014 54.000 -0.022 0.000 0.837 13 D CB -0.388 40.399 40.800 -0.022 0.000 0.938 13 D HN 0.510 nan 8.370 nan 0.000 0.508 14 A N 1.418 124.217 122.820 -0.035 0.000 2.520 14 A HA 0.353 4.648 4.320 -0.042 0.000 0.235 14 A C -2.101 175.452 177.584 -0.052 0.000 1.065 14 A CA -0.826 51.180 52.037 -0.052 0.000 0.764 14 A CB -0.334 18.632 19.000 -0.056 0.000 1.002 14 A HN 0.104 nan 8.150 nan 0.000 0.502 15 P HA 0.093 nan 4.420 nan 0.000 0.264 15 P C -0.497 176.776 177.300 -0.045 0.000 1.183 15 P CA 0.422 63.482 63.100 -0.067 0.000 0.763 15 P CB 0.475 32.114 31.700 -0.102 0.000 0.807 16 D N -0.461 119.922 120.400 -0.027 0.000 2.582 16 D HA 0.094 4.709 4.640 -0.042 0.000 0.246 16 D C -0.518 175.785 176.300 0.005 0.000 1.334 16 D CA -0.145 53.853 54.000 -0.004 0.000 0.805 16 D CB -0.206 40.594 40.800 0.000 0.000 1.087 16 D HN 0.095 nan 8.370 nan 0.000 0.499 17 T N 0.799 115.351 114.554 -0.004 0.000 2.893 17 T HA 0.430 4.755 4.350 -0.042 0.000 0.293 17 T C -0.912 173.797 174.700 0.016 0.000 1.027 17 T CA -0.690 61.413 62.100 0.005 0.000 0.988 17 T CB 2.165 71.026 68.868 -0.012 0.000 1.043 17 T HN 0.052 nan 8.240 nan 0.000 0.461 18 L N 3.646 124.897 121.223 0.046 0.000 2.319 18 L HA 0.479 4.794 4.340 -0.042 0.000 0.280 18 L C -0.625 176.274 176.870 0.049 0.000 1.099 18 L CA 0.005 54.902 54.840 0.094 0.000 0.828 18 L CB 0.040 42.173 42.059 0.123 0.000 1.150 18 L HN 0.622 nan 8.230 nan 0.000 0.442 19 L N 6.533 127.767 121.223 0.019 0.000 2.935 19 L HA 0.168 4.483 4.340 -0.042 0.000 0.243 19 L C 1.010 177.702 176.870 -0.297 0.000 1.313 19 L CA -0.359 54.360 54.840 -0.203 0.000 0.969 19 L CB 0.331 42.162 42.059 -0.380 0.000 1.320 19 L HN 0.699 nan 8.230 nan 0.000 0.511 20 L N 0.252 121.476 121.223 0.002 0.000 1.990 20 L HA -0.260 4.055 4.340 -0.042 0.000 0.213 20 L C 2.296 179.171 176.870 0.007 0.000 1.072 20 L CA 1.920 56.822 54.840 0.102 0.000 0.755 20 L CB -0.303 41.814 42.059 0.096 0.000 0.889 20 L HN 0.450 nan 8.230 nan 0.000 0.432 21 E N 0.256 120.434 120.200 -0.037 0.000 2.086 21 E HA -0.270 4.055 4.350 -0.042 0.000 0.200 21 E C 2.345 178.911 176.600 -0.058 0.000 1.012 21 E CA 2.094 58.475 56.400 -0.033 0.000 0.812 21 E CB -0.882 28.796 29.700 -0.036 0.000 0.743 21 E HN 0.528 nan 8.360 nan 0.000 0.453 22 K N 1.408 121.709 120.400 -0.164 0.000 2.097 22 K HA -0.118 4.177 4.320 -0.042 0.000 0.205 22 K C 2.029 178.575 176.600 -0.089 0.000 1.050 22 K CA 1.758 57.939 56.287 -0.177 0.000 0.938 22 K CB -1.167 31.151 32.500 -0.303 0.000 0.718 22 K HN 0.339 nan 8.250 nan 0.000 0.442 23 H N -0.111 118.993 119.070 0.057 0.000 2.357 23 H HA 0.150 4.681 4.556 -0.042 0.000 0.301 23 H C 2.567 177.981 175.328 0.144 0.000 1.082 23 H CA 1.331 57.456 56.048 0.128 0.000 1.342 23 H CB -0.524 29.329 29.762 0.151 0.000 1.389 23 H HN 0.539 nan 8.280 nan 0.000 0.511 24 A N 1.269 124.194 122.820 0.175 0.000 1.898 24 A HA -0.150 4.145 4.320 -0.042 0.000 0.216 24 A C 2.060 179.686 177.584 0.069 0.000 1.181 24 A CA 1.683 53.776 52.037 0.094 0.000 0.620 24 A CB -0.264 18.764 19.000 0.048 0.000 0.819 24 A HN 0.230 nan 8.150 nan 0.000 0.442 25 D N -1.522 118.920 120.400 0.069 0.000 2.123 25 D HA -0.175 4.440 4.640 -0.042 0.000 0.196 25 D C 1.677 178.036 176.300 0.099 0.000 0.992 25 D CA 1.674 55.709 54.000 0.058 0.000 0.833 25 D CB -0.478 40.349 40.800 0.044 0.000 0.954 25 D HN 0.600 nan 8.370 nan 0.000 0.455 26 Y N 1.197 121.524 120.300 0.045 0.000 2.145 26 Y HA -0.181 4.344 4.550 -0.042 0.000 0.286 26 Y C 2.047 178.012 175.900 0.108 0.000 1.145 26 Y CA 1.293 59.441 58.100 0.080 0.000 1.148 26 Y CB -0.211 38.312 38.460 0.105 0.000 0.981 26 Y HN -0.110 nan 8.280 nan 0.000 0.507 27 I N 0.495 121.033 120.570 -0.052 0.000 2.286 27 I HA -0.196 3.949 4.170 -0.042 0.000 0.245 27 I C 2.651 178.713 176.117 -0.092 0.000 1.104 27 I CA 1.391 62.602 61.300 -0.148 0.000 1.397 27 I CB -1.948 36.037 38.000 -0.025 0.000 1.072 27 I HN 0.368 nan 8.210 nan 0.000 0.417 28 A N -0.050 122.739 122.820 -0.052 0.000 2.024 28 A HA -0.140 4.155 4.320 -0.042 0.000 0.220 28 A C 2.405 179.950 177.584 -0.065 0.000 1.164 28 A CA 1.878 53.883 52.037 -0.054 0.000 0.643 28 A CB -0.487 18.483 19.000 -0.048 0.000 0.806 28 A HN 0.405 nan 8.150 nan 0.000 0.451 29 S N -2.286 113.366 115.700 -0.079 0.000 2.540 29 S HA 0.193 4.638 4.470 -0.042 0.000 0.218 29 S C 0.190 174.697 174.600 -0.154 0.000 0.977 29 S CA -0.577 57.564 58.200 -0.099 0.000 0.918 29 S CB -0.248 62.914 63.200 -0.062 0.000 0.806 29 S HN 0.566 nan 8.310 nan 0.000 0.496 30 Y N 2.521 122.633 120.300 -0.313 0.000 2.511 30 Y HA 0.373 4.898 4.550 -0.041 0.000 0.332 30 Y C 1.043 176.762 175.900 -0.302 0.000 1.177 30 Y CA 0.774 58.668 58.100 -0.343 0.000 1.422 30 Y CB 0.166 38.394 38.460 -0.387 0.000 1.271 30 Y HN 0.268 nan 8.280 nan 0.000 0.550 31 G N 3.439 111.557 108.800 -1.137 0.000 2.303 31 G HA2 -0.197 3.738 3.960 -0.042 0.000 0.260 31 G HA3 -0.197 3.738 3.960 -0.042 0.000 0.260 31 G C -0.423 173.968 174.900 -0.849 0.000 1.106 31 G CA 0.174 44.443 45.100 -1.386 0.000 0.900 31 G HN 0.757 nan 8.290 nan 0.000 0.495 32 S N -0.141 115.200 115.700 -0.597 0.000 2.158 32 S HA 0.774 5.219 4.470 -0.042 0.000 0.160 32 S C 0.381 174.819 174.600 -0.270 0.000 1.693 32 S CA 0.501 58.488 58.200 -0.354 0.000 1.251 32 S CB 1.102 64.162 63.200 -0.234 0.000 1.153 32 S HN 1.451 nan 8.310 nan 0.000 0.439 37 Y N 2.702 123.047 120.300 0.076 0.000 2.114 37 Y HA -0.126 4.399 4.550 -0.042 0.000 0.282 37 Y C 1.486 177.448 175.900 0.104 0.000 1.165 37 Y CA 1.978 60.128 58.100 0.082 0.000 1.148 37 Y CB 0.404 38.907 38.460 0.071 0.000 0.972 37 Y HN 0.496 nan 8.280 nan 0.000 0.504 38 E N -2.310 118.024 120.200 0.223 0.000 2.490 38 E HA -0.059 4.266 4.350 -0.042 0.000 0.209 38 E C 1.345 178.051 176.600 0.178 0.000 0.971 38 E CA -0.036 56.469 56.400 0.175 0.000 0.988 38 E CB -0.407 29.463 29.700 0.285 0.000 1.029 38 E HN 0.497 nan 8.360 nan 0.000 0.496 39 Y N 1.618 121.956 120.300 0.064 0.000 1.788 39 Y HA -0.532 3.993 4.550 -0.042 0.000 0.174 39 Y C 2.560 178.426 175.900 -0.057 0.000 1.066 39 Y CA 2.446 60.520 58.100 -0.043 0.000 0.851 39 Y CB -0.793 37.565 38.460 -0.170 0.000 0.703 39 Y HN 0.118 nan 8.280 nan 0.000 0.602 40 C N -0.848 118.440 119.300 -0.019 0.000 2.396 40 C HA -0.275 4.160 4.460 -0.042 0.000 0.277 40 C C 2.677 177.565 174.990 -0.170 0.000 1.231 40 C CA 1.805 60.758 59.018 -0.107 0.000 1.775 40 C CB -1.173 26.526 27.740 -0.069 0.000 2.036 40 C HN 0.750 nan 8.230 nan 0.000 0.484 41 M N 0.425 119.931 119.600 -0.157 0.000 2.379 41 M HA 0.097 4.552 4.480 -0.042 0.000 0.265 41 M C 1.635 177.948 176.300 0.021 0.000 1.095 41 M CA 0.986 56.208 55.300 -0.131 0.000 1.075 41 M CB 0.012 32.455 32.600 -0.261 0.000 1.443 41 M HN 0.224 nan 8.290 nan 0.000 0.519 42 S N -1.222 114.412 115.700 -0.109 0.000 2.574 42 S HA 0.159 4.603 4.470 -0.042 0.000 0.242 42 S C 1.298 175.590 174.600 -0.513 0.000 0.982 42 S CA -0.101 57.895 58.200 -0.339 0.000 0.977 42 S CB -0.467 62.601 63.200 -0.220 0.000 0.814 42 S HN 0.600 nan 8.310 nan 0.000 0.464 43 E N 1.707 121.721 120.200 -0.310 0.000 2.209 43 E HA -0.254 4.071 4.350 -0.042 0.000 0.196 43 E C 1.475 177.875 176.600 -0.333 0.000 0.993 43 E CA 1.532 57.740 56.400 -0.320 0.000 0.819 43 E CB -0.427 29.173 29.700 -0.166 0.000 0.745 43 E HN 0.955 nan 8.360 nan 0.000 0.477 44 Y N 0.184 120.447 120.300 -0.062 0.000 2.556 44 Y HA -0.071 4.453 4.550 -0.042 0.000 0.290 44 Y C 1.663 177.424 175.900 -0.231 0.000 1.149 44 Y CA 0.723 58.807 58.100 -0.026 0.000 1.329 44 Y CB -0.281 38.234 38.460 0.092 0.000 0.975 44 Y HN 0.119 nan 8.280 nan 0.000 0.561 45 L N -1.198 119.617 121.223 -0.681 0.000 3.122 45 L HA 0.514 4.829 4.340 -0.042 0.000 0.274 45 L C 1.710 178.330 176.870 -0.417 0.000 1.222 45 L CA -0.109 54.453 54.840 -0.463 0.000 1.028 45 L CB -0.083 41.832 42.059 -0.241 0.000 1.386 45 L HN 0.083 nan 8.230 nan 0.000 0.578 46 R N 1.372 121.623 120.500 -0.416 0.000 2.096 46 R HA -0.211 4.104 4.340 -0.042 0.000 0.240 46 R C 2.039 178.250 176.300 -0.149 0.000 1.139 46 R CA 2.728 58.664 56.100 -0.274 0.000 0.952 46 R CB -0.663 29.504 30.300 -0.222 0.000 0.854 46 R HN 0.506 nan 8.270 nan 0.000 0.436 47 M N -0.220 119.339 119.600 -0.068 0.000 2.108 47 M HA -0.103 4.352 4.480 -0.042 0.000 0.261 47 M C 1.995 178.278 176.300 -0.028 0.000 1.066 47 M CA 2.001 57.351 55.300 0.083 0.000 1.107 47 M CB -0.332 32.320 32.600 0.086 0.000 1.356 47 M HN 0.167 nan 8.290 nan 0.000 0.406 48 S N -0.108 115.516 115.700 -0.125 0.000 2.368 48 S HA -0.000 4.445 4.470 -0.042 0.000 0.224 48 S C 1.947 175.803 174.600 -1.240 0.000 1.029 48 S CA 1.103 59.016 58.200 -0.478 0.000 0.988 48 S CB -1.061 61.943 63.200 -0.327 0.000 0.838 48 S HN 0.744 nan 8.310 nan 0.000 0.462 49 G N 1.504 109.718 108.800 -0.977 0.000 2.440 49 G HA2 -0.185 3.750 3.960 -0.042 0.000 0.218 49 G HA3 -0.185 3.750 3.960 -0.042 0.000 0.218 49 G C 1.455 176.217 174.900 -0.230 0.000 1.154 49 G CA 1.121 45.901 45.100 -0.535 0.000 0.767 49 G HN 0.417 nan 8.290 nan 0.000 0.552 50 V N 0.155 119.974 119.914 -0.160 0.000 2.295 50 V HA -0.226 3.868 4.120 -0.042 0.000 0.246 50 V C 2.312 178.372 176.094 -0.057 0.000 1.049 50 V CA 1.928 64.196 62.300 -0.053 0.000 1.024 50 V CB -0.795 31.038 31.823 0.016 0.000 0.648 50 V HN 0.533 nan 8.190 nan 0.000 0.447 51 Y N 0.008 120.194 120.300 -0.189 0.000 2.114 51 Y HA -0.270 4.255 4.550 -0.043 0.000 0.282 51 Y C 2.255 178.093 175.900 -0.103 0.000 1.165 51 Y CA 1.784 59.788 58.100 -0.160 0.000 1.148 51 Y CB -0.495 37.867 38.460 -0.163 0.000 0.972 51 Y HN 0.266 nan 8.280 nan 0.000 0.504 52 W N 0.606 121.641 121.300 -0.441 0.000 2.335 52 W HA -0.064 4.571 4.660 -0.041 0.000 0.311 52 W C 2.756 178.967 176.519 -0.513 0.000 1.213 52 W CA 1.336 58.294 57.345 -0.645 0.000 1.274 52 W CB -1.544 27.663 29.460 -0.421 0.000 1.148 52 W HN 0.274 nan 8.180 nan 0.000 0.498 53 G N 0.262 108.994 108.800 -0.114 0.000 2.404 53 G HA2 -0.190 3.745 3.960 -0.042 0.000 0.215 53 G HA3 -0.190 3.745 3.960 -0.042 0.000 0.215 53 G C 1.511 176.318 174.900 -0.154 0.000 1.174 53 G CA 0.825 45.851 45.100 -0.124 0.000 0.780 53 G HN 0.033 nan 8.290 nan 0.000 0.537 54 L N 1.086 122.211 121.223 -0.163 0.000 2.046 54 L HA -0.031 4.283 4.340 -0.042 0.000 0.208 54 L C 3.178 179.912 176.870 -0.226 0.000 1.077 54 L CA 1.985 56.717 54.840 -0.180 0.000 0.747 54 L CB -1.181 40.760 42.059 -0.197 0.000 0.896 54 L HN 0.177 nan 8.230 nan 0.000 0.432 55 T N -1.462 112.903 114.554 -0.315 0.000 2.708 55 T HA -0.195 4.130 4.350 -0.042 0.000 0.266 55 T C 2.006 176.538 174.700 -0.279 0.000 1.037 55 T CA 1.582 63.485 62.100 -0.328 0.000 1.146 55 T CB -0.483 68.054 68.868 -0.551 0.000 0.865 55 T HN 0.164 nan 8.240 nan 0.000 0.435 56 V N 1.513 121.243 119.914 -0.306 0.000 2.427 56 V HA -0.138 3.957 4.120 -0.042 0.000 0.248 56 V C 2.300 178.307 176.094 -0.144 0.000 1.051 56 V CA 1.432 63.584 62.300 -0.248 0.000 1.048 56 V CB -0.476 31.185 31.823 -0.270 0.000 0.666 56 V HN 0.398 nan 8.190 nan 0.000 0.456 57 M N -0.556 118.969 119.600 -0.126 0.000 2.117 57 M HA -0.135 4.320 4.480 -0.042 0.000 0.262 57 M C 2.056 178.316 176.300 -0.067 0.000 1.065 57 M CA 2.060 57.311 55.300 -0.081 0.000 1.114 57 M CB -1.486 31.062 32.600 -0.086 0.000 1.361 57 M HN 0.400 nan 8.290 nan 0.000 0.408 58 D N 0.552 120.899 120.400 -0.089 0.000 2.117 58 D HA -0.089 4.526 4.640 -0.042 0.000 0.197 58 D C 2.185 178.459 176.300 -0.043 0.000 0.987 58 D CA 0.973 54.937 54.000 -0.060 0.000 0.829 58 D CB -0.110 40.638 40.800 -0.087 0.000 0.961 58 D HN 0.282 nan 8.370 nan 0.000 0.460 59 L N -0.385 120.795 121.223 -0.072 0.000 2.127 59 L HA -0.130 4.184 4.340 -0.042 0.000 0.211 59 L C 2.315 179.172 176.870 -0.022 0.000 1.089 59 L CA 0.827 55.635 54.840 -0.055 0.000 0.757 59 L CB -0.279 41.721 42.059 -0.098 0.000 0.899 59 L HN 0.138 nan 8.230 nan 0.000 0.434 60 M N -1.143 118.448 119.600 -0.016 0.000 2.495 60 M HA 0.169 4.624 4.480 -0.042 0.000 0.237 60 M C 1.238 177.559 176.300 0.036 0.000 1.131 60 M CA 0.670 55.981 55.300 0.018 0.000 1.032 60 M CB 0.355 32.974 32.600 0.031 0.000 1.513 60 M HN 0.368 nan 8.290 nan 0.000 0.488 61 G N 1.033 109.854 108.800 0.034 0.000 2.147 61 G HA2 -0.201 3.734 3.960 -0.042 0.000 0.244 61 G HA3 -0.201 3.734 3.960 -0.042 0.000 0.244 61 G C 0.307 175.284 174.900 0.130 0.000 1.005 61 G CA -0.019 45.123 45.100 0.071 0.000 0.713 61 G HN 0.472 nan 8.290 nan 0.000 0.515 62 Q N -0.954 118.881 119.800 0.060 0.000 2.135 62 Q HA 0.315 4.630 4.340 -0.042 0.000 0.222 62 Q C 2.095 177.989 176.000 -0.178 0.000 0.808 62 Q CA -0.258 55.512 55.803 -0.056 0.000 1.049 62 Q CB 0.341 29.033 28.738 -0.076 0.000 1.168 62 Q HN 0.527 nan 8.270 nan 0.000 0.483 63 L N 2.055 123.268 121.223 -0.017 0.000 2.127 63 L HA -0.179 4.136 4.340 -0.042 0.000 0.211 63 L C 2.394 179.276 176.870 0.020 0.000 1.089 63 L CA 2.022 56.855 54.840 -0.011 0.000 0.757 63 L CB -0.504 41.569 42.059 0.023 0.000 0.899 63 L HN 0.397 nan 8.230 nan 0.000 0.434 64 H N -0.660 118.447 119.070 0.062 0.000 2.457 64 H HA -0.170 4.361 4.556 -0.042 0.000 0.297 64 H C 1.827 177.184 175.328 0.050 0.000 1.092 64 H CA 1.521 57.607 56.048 0.063 0.000 1.309 64 H CB -0.582 29.205 29.762 0.043 0.000 1.382 64 H HN 0.415 nan 8.280 nan 0.000 0.535 65 R N -0.186 120.035 120.500 -0.465 0.000 2.280 65 R HA 0.077 4.392 4.340 -0.042 0.000 0.207 65 R C 0.548 176.790 176.300 -0.097 0.000 1.043 65 R CA 0.124 56.066 56.100 -0.264 0.000 1.006 65 R CB 0.169 30.267 30.300 -0.337 0.000 0.885 65 R HN 0.223 nan 8.270 nan 0.000 0.467 66 M N 0.226 119.799 119.600 -0.044 0.000 2.245 66 M HA 0.099 4.554 4.480 -0.042 0.000 0.292 66 M C 0.231 176.561 176.300 0.051 0.000 1.176 66 M CA -0.743 54.568 55.300 0.018 0.000 1.035 66 M CB 0.247 32.883 32.600 0.059 0.000 1.440 66 M HN -0.220 nan 8.290 nan 0.000 0.494 67 N N 1.453 120.181 118.700 0.047 0.000 2.801 67 N HA 0.119 4.834 4.740 -0.042 0.000 0.235 67 N C 0.530 176.035 175.510 -0.008 0.000 1.069 67 N CA 0.050 53.108 53.050 0.012 0.000 0.946 67 N CB 0.481 38.962 38.487 -0.010 0.000 1.212 67 N HN 0.602 nan 8.380 nan 0.000 0.509 68 K N 2.080 122.422 120.400 -0.096 0.000 2.009 68 K HA -0.171 4.124 4.320 -0.042 0.000 0.210 68 K C 1.303 177.728 176.600 -0.292 0.000 1.049 68 K CA 1.464 57.487 56.287 -0.440 0.000 0.929 68 K CB 0.090 32.173 32.500 -0.695 0.000 0.714 68 K HN 0.509 nan 8.250 nan 0.000 0.440 69 E N 0.345 120.443 120.200 -0.171 0.000 2.058 69 E HA -0.264 4.061 4.350 -0.042 0.000 0.194 69 E C 2.010 178.580 176.600 -0.050 0.000 0.997 69 E CA 1.690 58.028 56.400 -0.102 0.000 0.801 69 E CB 0.012 29.673 29.700 -0.065 0.000 0.746 69 E HN 0.408 nan 8.360 nan 0.000 0.450 70 E N 0.169 120.350 120.200 -0.031 0.000 2.077 70 E HA -0.199 4.126 4.350 -0.042 0.000 0.193 70 E C 2.079 178.710 176.600 0.050 0.000 0.989 70 E CA 1.107 57.509 56.400 0.003 0.000 0.800 70 E CB -0.060 29.632 29.700 -0.014 0.000 0.746 70 E HN 0.316 nan 8.360 nan 0.000 0.452 71 I N 0.806 121.408 120.570 0.053 0.000 2.315 71 I HA -0.261 3.884 4.170 -0.042 0.000 0.248 71 I C 2.259 178.478 176.117 0.170 0.000 1.117 71 I CA 0.694 62.084 61.300 0.150 0.000 1.404 71 I CB -0.091 38.030 38.000 0.202 0.000 1.071 71 I HN 0.218 nan 8.210 nan 0.000 0.419 72 L N -0.292 120.965 121.223 0.057 0.000 2.093 72 L HA -0.166 4.149 4.340 -0.042 0.000 0.208 72 L C 2.575 179.466 176.870 0.034 0.000 1.085 72 L CA 0.906 55.761 54.840 0.025 0.000 0.755 72 L CB -0.628 41.401 42.059 -0.050 0.000 0.904 72 L HN 0.095 nan 8.230 nan 0.000 0.435 73 V N -0.250 119.692 119.914 0.048 0.000 2.343 73 V HA -0.310 3.785 4.120 -0.042 0.000 0.247 73 V C 2.285 178.431 176.094 0.085 0.000 1.051 73 V CA 1.862 64.191 62.300 0.050 0.000 1.036 73 V CB -0.630 31.221 31.823 0.046 0.000 0.654 73 V HN 0.321 nan 8.190 nan 0.000 0.451 74 F N 0.713 120.651 119.950 -0.020 0.000 2.069 74 F HA -0.208 4.294 4.527 -0.042 0.000 0.298 74 F C 2.129 177.915 175.800 -0.023 0.000 1.113 74 F CA 1.675 59.662 58.000 -0.022 0.000 1.214 74 F CB -0.406 38.585 39.000 -0.015 0.000 0.978 74 F HN 0.049 nan 8.300 nan 0.000 0.474 75 I N 0.437 120.964 120.570 -0.071 0.000 2.099 75 I HA -0.381 3.764 4.170 -0.042 0.000 0.239 75 I C 2.602 178.612 176.117 -0.179 0.000 1.066 75 I CA 2.056 63.252 61.300 -0.173 0.000 1.324 75 I CB -0.644 37.349 38.000 -0.013 0.000 1.037 75 I HN 0.138 nan 8.210 nan 0.000 0.401 76 K N 0.719 121.058 120.400 -0.101 0.000 2.113 76 K HA -0.195 4.100 4.320 -0.042 0.000 0.208 76 K C 2.138 178.660 176.600 -0.130 0.000 1.047 76 K CA 1.891 58.122 56.287 -0.092 0.000 0.928 76 K CB -0.039 32.430 32.500 -0.052 0.000 0.716 76 K HN 0.163 nan 8.250 nan 0.000 0.446 77 S N -0.174 115.435 115.700 -0.152 0.000 2.447 77 S HA -0.101 4.344 4.470 -0.042 0.000 0.233 77 S C 1.597 176.046 174.600 -0.252 0.000 1.006 77 S CA 0.968 59.066 58.200 -0.170 0.000 0.957 77 S CB -0.093 63.035 63.200 -0.120 0.000 0.773 77 S HN 0.446 nan 8.310 nan 0.000 0.507 78 C N 1.118 120.230 119.300 -0.313 0.000 2.697 78 C HA 0.261 4.695 4.460 -0.042 0.000 0.267 78 C C 1.049 175.966 174.990 -0.122 0.000 1.278 78 C CA -0.625 58.226 59.018 -0.278 0.000 1.708 78 C CB -1.217 26.262 27.740 -0.434 0.000 1.860 78 C HN 0.554 nan 8.230 nan 0.000 0.589 79 Q N 1.354 121.069 119.800 -0.143 0.000 2.288 79 Q HA 0.169 4.484 4.340 -0.042 0.000 0.258 79 Q C -0.184 175.750 176.000 -0.111 0.000 0.957 79 Q CA 0.137 55.894 55.803 -0.076 0.000 0.919 79 Q CB 0.461 29.150 28.738 -0.083 0.000 1.185 79 Q HN 0.639 nan 8.270 nan 0.000 0.408 80 H N 2.158 121.144 119.070 -0.140 0.000 2.500 80 H HA 0.103 4.633 4.556 -0.042 0.000 0.351 80 H C 1.017 176.288 175.328 -0.095 0.000 1.281 80 H CA 0.378 56.361 56.048 -0.108 0.000 1.368 80 H CB 1.144 30.841 29.762 -0.109 0.000 1.616 80 H HN 0.921 nan 8.280 nan 0.000 0.591 81 E N 0.347 120.577 120.200 0.050 0.000 2.204 81 E HA -0.134 4.191 4.350 -0.042 0.000 0.195 81 E C 2.079 178.690 176.600 0.018 0.000 0.990 81 E CA 1.406 57.815 56.400 0.015 0.000 0.821 81 E CB -1.242 28.469 29.700 0.018 0.000 0.750 81 E HN 0.706 nan 8.360 nan 0.000 0.477 82 C N -2.497 116.818 119.300 0.024 0.000 2.472 82 C HA 0.582 5.017 4.460 -0.042 0.000 0.278 82 C C 2.488 177.485 174.990 0.012 0.000 1.447 82 C CA 0.295 59.333 59.018 0.032 0.000 1.773 82 C CB -0.602 27.172 27.740 0.057 0.000 1.793 82 C HN 1.221 nan 8.230 nan 0.000 0.544 83 G N 0.094 108.856 108.800 -0.062 0.000 2.258 83 G HA2 0.019 3.953 3.960 -0.042 0.000 0.233 83 G HA3 0.019 3.953 3.960 -0.042 0.000 0.233 83 G C 0.507 175.249 174.900 -0.263 0.000 1.006 83 G CA 0.141 45.193 45.100 -0.080 0.000 0.620 83 G HN 1.197 nan 8.290 nan 0.000 0.511 84 G N -0.498 107.862 108.800 -0.734 0.000 2.569 84 G HA2 0.581 4.516 3.960 -0.042 0.000 0.249 84 G HA3 0.581 4.516 3.960 -0.042 0.000 0.249 84 G C -0.160 174.484 174.900 -0.427 0.000 1.216 84 G CA 0.441 44.836 45.100 -1.176 0.000 0.845 84 G HN 1.062 nan 8.290 nan 0.000 0.568 85 V N 0.775 120.540 119.914 -0.249 0.000 2.555 85 V HA 0.525 4.620 4.120 -0.042 0.000 0.302 85 V C 0.487 176.610 176.094 0.047 0.000 1.038 85 V CA -0.694 61.581 62.300 -0.042 0.000 0.887 85 V CB 1.459 33.268 31.823 -0.024 0.000 0.991 85 V HN 1.047 nan 8.190 nan 0.000 0.434 86 S N 3.262 119.010 115.700 0.080 0.000 2.693 86 S HA 0.657 5.102 4.470 -0.042 0.000 0.276 86 S C 1.176 175.732 174.600 -0.072 0.000 1.192 86 S CA 0.026 58.271 58.200 0.076 0.000 0.994 86 S CB 1.750 65.040 63.200 0.150 0.000 1.012 86 S HN 1.066 nan 8.310 nan 0.000 0.550 87 A N 0.503 123.117 122.820 -0.343 0.000 2.015 87 A HA 0.339 4.634 4.320 -0.042 0.000 0.219 87 A C 1.189 178.553 177.584 -0.367 0.000 1.163 87 A CA 1.099 52.719 52.037 -0.694 0.000 0.646 87 A CB -0.590 17.681 19.000 -1.215 0.000 0.806 87 A HN 0.975 nan 8.150 nan 0.000 0.448 88 S N -2.562 112.924 115.700 -0.357 0.000 2.611 88 S HA 0.505 4.950 4.470 -0.042 0.000 0.268 88 S C -1.066 173.462 174.600 -0.121 0.000 1.156 88 S CA -0.774 57.282 58.200 -0.240 0.000 0.817 88 S CB 0.437 63.357 63.200 -0.466 0.000 1.122 88 S HN 0.246 nan 8.310 nan 0.000 0.466 89 I N 2.670 123.239 120.570 -0.002 0.000 2.668 89 I HA 0.328 4.472 4.170 -0.042 0.000 0.285 89 I C 1.614 177.835 176.117 0.174 0.000 1.168 89 I CA 1.677 63.001 61.300 0.040 0.000 1.424 89 I CB 0.397 38.430 38.000 0.056 0.000 1.377 89 I HN 1.096 nan 8.210 nan 0.000 0.560 90 G N 4.257 113.155 108.800 0.164 0.000 2.225 90 G HA2 -0.224 3.711 3.960 -0.042 0.000 0.254 90 G HA3 -0.224 3.711 3.960 -0.042 0.000 0.254 90 G C 0.351 175.390 174.900 0.232 0.000 0.988 90 G CA -0.329 44.883 45.100 0.187 0.000 0.625 90 G HN 0.695 nan 8.290 nan 0.000 0.527 91 H N 0.655 119.780 119.070 0.093 0.000 2.509 91 H HA 0.421 4.951 4.556 -0.042 0.000 0.359 91 H C -0.529 174.840 175.328 0.069 0.000 1.253 91 H CA -0.387 55.701 56.048 0.067 0.000 1.373 91 H CB 0.866 30.636 29.762 0.013 0.000 1.555 91 H HN 0.171 nan 8.280 nan 0.000 0.586 92 D N 1.950 122.425 120.400 0.126 0.000 2.225 92 D HA 0.169 4.784 4.640 -0.042 0.000 0.249 92 D C -2.076 174.173 176.300 -0.085 0.000 1.052 92 D CA -1.593 52.383 54.000 -0.041 0.000 0.909 92 D CB 0.950 41.800 40.800 0.083 0.000 1.186 92 D HN 0.259 nan 8.370 nan 0.000 0.431 93 P HA 0.123 nan 4.420 nan 0.000 0.269 93 P C -0.823 176.556 177.300 0.133 0.000 1.209 93 P CA 0.178 63.154 63.100 -0.206 0.000 0.776 93 P CB 0.713 32.127 31.700 -0.478 0.000 0.876 94 H N 0.402 119.536 119.070 0.107 0.000 3.079 94 H HA 0.183 4.713 4.556 -0.042 0.000 0.356 94 H C 0.464 175.854 175.328 0.102 0.000 1.221 94 H CA -0.729 55.406 56.048 0.146 0.000 1.185 94 H CB 0.804 30.657 29.762 0.152 0.000 1.882 94 H HN 0.064 nan 8.280 nan 0.000 0.543 95 L N 3.080 124.196 121.223 -0.179 0.000 2.079 95 L HA -0.107 4.208 4.340 -0.042 0.000 0.210 95 L C 1.781 178.671 176.870 0.032 0.000 1.081 95 L CA 1.552 56.356 54.840 -0.059 0.000 0.752 95 L CB -0.906 40.987 42.059 -0.276 0.000 0.896 95 L HN 0.787 nan 8.230 nan 0.000 0.433 96 L N -2.154 119.141 121.223 0.120 0.000 2.012 96 L HA -0.287 4.028 4.340 -0.042 0.000 0.210 96 L C 2.273 178.955 176.870 -0.312 0.000 1.073 96 L CA 1.488 56.224 54.840 -0.172 0.000 0.748 96 L CB -0.666 41.050 42.059 -0.571 0.000 0.891 96 L HN 0.264 nan 8.230 nan 0.000 0.431 97 Y N -1.303 119.094 120.300 0.162 0.000 2.490 97 Y HA -0.037 4.488 4.550 -0.042 0.000 0.285 97 Y C 2.700 178.613 175.900 0.022 0.000 1.117 97 Y CA 0.579 58.716 58.100 0.061 0.000 1.262 97 Y CB -1.204 37.282 38.460 0.044 0.000 1.043 97 Y HN 0.061 nan 8.280 nan 0.000 0.553 98 T N 0.944 115.564 114.554 0.110 0.000 2.708 98 T HA -0.178 4.147 4.350 -0.042 0.000 0.266 98 T C 2.001 176.711 174.700 0.017 0.000 1.037 98 T CA 1.455 63.587 62.100 0.053 0.000 1.146 98 T CB -0.603 68.315 68.868 0.083 0.000 0.865 98 T HN 0.197 nan 8.240 nan 0.000 0.435 99 L N 1.433 122.655 121.223 -0.002 0.000 1.989 99 L HA -0.073 4.241 4.340 -0.042 0.000 0.211 99 L C 2.481 179.295 176.870 -0.094 0.000 1.071 99 L CA 1.840 56.654 54.840 -0.044 0.000 0.749 99 L CB -1.131 40.907 42.059 -0.035 0.000 0.890 99 L HN 0.109 nan 8.230 nan 0.000 0.431 100 S N -0.048 115.593 115.700 -0.098 0.000 2.370 100 S HA -0.212 4.233 4.470 -0.042 0.000 0.226 100 S C 2.091 176.653 174.600 -0.063 0.000 1.033 100 S CA 1.260 59.353 58.200 -0.179 0.000 1.011 100 S CB -0.760 62.418 63.200 -0.037 0.000 0.852 100 S HN 0.709 nan 8.310 nan 0.000 0.457 101 A N 0.974 123.797 122.820 0.004 0.000 1.902 101 A HA -0.061 4.234 4.320 -0.042 0.000 0.217 101 A C 2.343 179.928 177.584 0.001 0.000 1.181 101 A CA 1.617 53.665 52.037 0.018 0.000 0.623 101 A CB -0.868 18.135 19.000 0.005 0.000 0.818 101 A HN 0.359 nan 8.150 nan 0.000 0.443 102 V N -0.119 119.782 119.914 -0.021 0.000 2.427 102 V HA -0.284 3.811 4.120 -0.042 0.000 0.248 102 V C 2.606 178.682 176.094 -0.029 0.000 1.051 102 V CA 2.104 64.388 62.300 -0.026 0.000 1.048 102 V CB -0.869 30.936 31.823 -0.029 0.000 0.666 102 V HN 0.629 nan 8.190 nan 0.000 0.456 103 Q N -0.389 119.380 119.800 -0.051 0.000 2.050 103 Q HA -0.183 4.132 4.340 -0.042 0.000 0.202 103 Q C 2.282 178.305 176.000 0.038 0.000 0.980 103 Q CA 1.906 57.693 55.803 -0.026 0.000 0.840 103 Q CB -0.257 28.383 28.738 -0.163 0.000 0.898 103 Q HN 0.572 nan 8.270 nan 0.000 0.424 104 I N 0.641 121.246 120.570 0.058 0.000 2.127 104 I HA -0.314 3.830 4.170 -0.042 0.000 0.241 104 I C 2.169 178.308 176.117 0.036 0.000 1.075 104 I CA 1.199 62.529 61.300 0.050 0.000 1.334 104 I CB -0.281 37.783 38.000 0.106 0.000 1.040 104 I HN 0.206 nan 8.210 nan 0.000 0.405 105 L N -0.140 121.118 121.223 0.058 0.000 2.131 105 L HA -0.188 4.127 4.340 -0.042 0.000 0.210 105 L C 2.560 179.451 176.870 0.035 0.000 1.092 105 L CA 1.340 56.215 54.840 0.059 0.000 0.759 105 L CB -1.002 41.054 42.059 -0.004 0.000 0.903 105 L HN 0.290 nan 8.230 nan 0.000 0.435 106 T N 0.281 114.836 114.554 0.001 0.000 2.777 106 T HA -0.116 4.209 4.350 -0.042 0.000 0.266 106 T C 2.003 176.696 174.700 -0.013 0.000 1.040 106 T CA 1.054 63.144 62.100 -0.017 0.000 1.141 106 T CB -0.205 68.631 68.868 -0.053 0.000 0.868 106 T HN 0.194 nan 8.240 nan 0.000 0.444 107 L N -0.445 120.751 121.223 -0.044 0.000 2.079 107 L HA -0.109 4.206 4.340 -0.042 0.000 0.210 107 L C 1.998 178.828 176.870 -0.067 0.000 1.081 107 L CA 1.352 56.127 54.840 -0.108 0.000 0.752 107 L CB -0.433 41.480 42.059 -0.243 0.000 0.896 107 L HN 0.282 nan 8.230 nan 0.000 0.433 108 Y N -1.050 119.256 120.300 0.010 0.000 2.466 108 Y HA 0.025 4.550 4.550 -0.041 0.000 0.272 108 Y C 0.677 176.579 175.900 0.004 0.000 1.169 108 Y CA -0.673 57.432 58.100 0.007 0.000 1.285 108 Y CB -0.449 38.011 38.460 0.001 0.000 1.078 108 Y HN 0.145 nan 8.280 nan 0.000 0.523 109 D N 0.145 120.627 120.400 0.136 0.000 2.686 109 D HA -0.199 4.416 4.640 -0.042 0.000 0.235 109 D C -0.247 176.101 176.300 0.080 0.000 1.160 109 D CA 0.958 55.012 54.000 0.091 0.000 0.645 109 D CB -1.060 39.795 40.800 0.093 0.000 1.039 109 D HN 0.171 nan 8.370 nan 0.000 0.423 110 S N 0.098 115.790 115.700 -0.014 0.000 2.835 110 S HA 0.201 4.646 4.470 -0.042 0.000 0.248 110 S C 1.592 175.915 174.600 -0.462 0.000 1.070 110 S CA -0.695 57.325 58.200 -0.299 0.000 1.090 110 S CB 0.371 63.465 63.200 -0.177 0.000 0.978 110 S HN 0.277 nan 8.310 nan 0.000 0.510 111 I N 3.224 123.659 120.570 -0.225 0.000 2.264 111 I HA -0.187 3.958 4.170 -0.042 0.000 0.248 111 I C 2.572 178.604 176.117 -0.142 0.000 1.111 111 I CA 1.648 62.872 61.300 -0.126 0.000 1.382 111 I CB -0.867 37.117 38.000 -0.026 0.000 1.060 111 I HN 0.615 nan 8.210 nan 0.000 0.418 112 H N -0.536 118.539 119.070 0.009 0.000 2.543 112 H HA -0.034 4.497 4.556 -0.042 0.000 0.286 112 H C 2.081 177.409 175.328 -0.000 0.000 1.037 112 H CA 0.917 56.966 56.048 0.002 0.000 1.250 112 H CB -0.950 28.813 29.762 0.001 0.000 1.373 112 H HN 0.173 nan 8.280 nan 0.000 0.580 113 V N 2.320 122.074 119.914 -0.267 0.000 2.469 113 V HA -0.157 3.938 4.120 -0.042 0.000 0.251 113 V C 1.808 177.878 176.094 -0.040 0.000 1.064 113 V CA 1.738 63.974 62.300 -0.107 0.000 1.066 113 V CB -0.458 31.268 31.823 -0.162 0.000 0.667 113 V HN 0.487 nan 8.190 nan 0.000 0.461 114 I N -2.721 117.821 120.570 -0.046 0.000 2.982 114 I HA 0.424 4.569 4.170 -0.042 0.000 0.312 114 I C 0.015 176.127 176.117 -0.008 0.000 1.041 114 I CA -0.832 60.450 61.300 -0.030 0.000 1.053 114 I CB 1.454 39.429 38.000 -0.041 0.000 1.248 114 I HN -0.072 nan 8.210 nan 0.000 0.471 115 N N 1.769 120.463 118.700 -0.010 0.000 2.415 115 N HA 0.234 4.949 4.740 -0.042 0.000 0.250 115 N C 0.617 176.130 175.510 0.004 0.000 1.127 115 N CA -0.373 52.678 53.050 0.001 0.000 0.945 115 N CB 1.149 39.634 38.487 -0.003 0.000 1.196 115 N HN 0.554 nan 8.380 nan 0.000 0.499 116 V N 3.040 122.961 119.914 0.011 0.000 2.453 116 V HA -0.175 3.920 4.120 -0.042 0.000 0.247 116 V C 1.423 177.527 176.094 0.017 0.000 1.048 116 V CA 1.397 63.704 62.300 0.012 0.000 1.049 116 V CB -0.365 31.467 31.823 0.015 0.000 0.672 116 V HN 0.701 nan 8.190 nan 0.000 0.457 117 D N 0.194 120.604 120.400 0.018 0.000 2.123 117 D HA -0.161 4.453 4.640 -0.042 0.000 0.196 117 D C 2.254 178.571 176.300 0.028 0.000 0.992 117 D CA 1.252 55.265 54.000 0.020 0.000 0.833 117 D CB -0.167 40.643 40.800 0.017 0.000 0.954 117 D HN 0.393 nan 8.370 nan 0.000 0.455 118 K N 0.276 120.692 120.400 0.026 0.000 2.103 118 K HA -0.016 4.279 4.320 -0.042 0.000 0.204 118 K C 2.210 178.846 176.600 0.060 0.000 1.052 118 K CA 0.292 56.600 56.287 0.035 0.000 0.945 118 K CB -0.065 32.444 32.500 0.016 0.000 0.722 118 K HN 0.030 nan 8.250 nan 0.000 0.443 119 V N 1.413 121.353 119.914 0.043 0.000 2.287 119 V HA -0.241 3.854 4.120 -0.042 0.000 0.248 119 V C 2.385 178.543 176.094 0.105 0.000 1.053 119 V CA 1.566 63.908 62.300 0.071 0.000 1.027 119 V CB -0.394 31.450 31.823 0.034 0.000 0.646 119 V HN 0.048 nan 8.190 nan 0.000 0.447 120 V N 0.232 120.184 119.914 0.063 0.000 2.343 120 V HA -0.276 3.819 4.120 -0.042 0.000 0.247 120 V C 2.695 178.828 176.094 0.064 0.000 1.051 120 V CA 2.081 64.412 62.300 0.052 0.000 1.036 120 V CB -1.176 30.666 31.823 0.032 0.000 0.654 120 V HN 0.573 nan 8.190 nan 0.000 0.451 121 A N -0.941 121.920 122.820 0.069 0.000 1.902 121 A HA -0.273 4.022 4.320 -0.042 0.000 0.217 121 A C 2.166 179.802 177.584 0.087 0.000 1.181 121 A CA 2.110 54.185 52.037 0.063 0.000 0.623 121 A CB -0.783 18.251 19.000 0.056 0.000 0.818 121 A HN 0.634 nan 8.150 nan 0.000 0.443 122 Y N 0.807 121.101 120.300 -0.009 0.000 2.097 122 Y HA -0.212 4.313 4.550 -0.042 0.000 0.282 122 Y C 2.385 178.281 175.900 -0.007 0.000 1.152 122 Y CA 2.020 60.108 58.100 -0.019 0.000 1.136 122 Y CB -0.537 37.907 38.460 -0.026 0.000 0.975 122 Y HN 0.066 nan 8.280 nan 0.000 0.498 123 V N 0.846 120.760 119.914 -0.000 0.000 2.255 123 V HA -0.386 3.709 4.120 -0.042 0.000 0.247 123 V C 2.442 178.555 176.094 0.031 0.000 1.051 123 V CA 2.371 64.636 62.300 -0.059 0.000 1.018 123 V CB -0.998 30.822 31.823 -0.004 0.000 0.641 123 V HN 0.502 nan 8.190 nan 0.000 0.445 124 Q N 0.472 120.300 119.800 0.048 0.000 2.133 124 Q HA -0.272 4.043 4.340 -0.042 0.000 0.208 124 Q C 2.329 178.315 176.000 -0.023 0.000 0.991 124 Q CA 2.417 58.252 55.803 0.054 0.000 0.867 124 Q CB -0.218 28.537 28.738 0.029 0.000 0.911 124 Q HN 0.806 nan 8.270 nan 0.000 0.417 125 S N -0.657 114.995 115.700 -0.081 0.000 2.481 125 S HA -0.045 4.400 4.470 -0.042 0.000 0.231 125 S C 1.661 176.146 174.600 -0.190 0.000 0.996 125 S CA 0.545 58.666 58.200 -0.130 0.000 0.942 125 S CB -0.129 62.995 63.200 -0.128 0.000 0.768 125 S HN 0.446 nan 8.310 nan 0.000 0.520 126 L N 0.471 121.572 121.223 -0.205 0.000 2.567 126 L HA 0.267 4.582 4.340 -0.042 0.000 0.225 126 L C 1.372 178.092 176.870 -0.249 0.000 1.119 126 L CA 0.026 54.740 54.840 -0.209 0.000 0.871 126 L CB -0.183 41.741 42.059 -0.225 0.000 1.036 126 L HN 0.398 nan 8.230 nan 0.000 0.459 127 Q N 1.302 120.859 119.800 -0.403 0.000 2.314 127 Q HA 0.134 4.449 4.340 -0.042 0.000 0.258 127 Q C -0.446 175.261 176.000 -0.488 0.000 0.954 127 Q CA -0.147 55.143 55.803 -0.854 0.000 0.890 127 Q CB 0.906 29.110 28.738 -0.891 0.000 1.210 127 Q HN -0.028 nan 8.270 nan 0.000 0.410 128 K N 2.491 122.593 120.400 -0.497 0.000 2.210 128 K HA 0.166 4.461 4.320 -0.042 0.000 0.236 128 K C 0.622 177.065 176.600 -0.262 0.000 1.016 128 K CA -0.398 55.698 56.287 -0.318 0.000 0.913 128 K CB 0.566 32.889 32.500 -0.296 0.000 1.141 128 K HN 0.666 nan 8.250 nan 0.000 0.462 129 E N 0.921 121.016 120.200 -0.175 0.000 2.153 129 E HA -0.201 4.123 4.350 -0.042 0.000 0.194 129 E C 0.745 177.284 176.600 -0.102 0.000 0.988 129 E CA 1.546 57.874 56.400 -0.120 0.000 0.811 129 E CB 0.076 29.728 29.700 -0.081 0.000 0.746 129 E HN 0.532 nan 8.360 nan 0.000 0.466 130 D N -0.894 119.438 120.400 -0.115 0.000 2.363 130 D HA -0.015 4.600 4.640 -0.042 0.000 0.226 130 D C 1.311 177.576 176.300 -0.058 0.000 1.020 130 D CA 0.898 54.868 54.000 -0.049 0.000 0.892 130 D CB 0.318 41.125 40.800 0.012 0.000 0.900 130 D HN 0.246 nan 8.370 nan 0.000 0.531 131 G N -0.030 108.656 108.800 -0.191 0.000 2.232 131 G HA2 -0.278 3.657 3.960 -0.042 0.000 0.226 131 G HA3 -0.278 3.657 3.960 -0.042 0.000 0.226 131 G C 0.497 175.165 174.900 -0.387 0.000 0.996 131 G CA 0.305 45.296 45.100 -0.181 0.000 0.626 131 G HN 0.820 nan 8.290 nan 0.000 0.509 132 S N -0.081 115.173 115.700 -0.744 0.000 2.596 132 S HA 0.671 5.116 4.470 -0.042 0.000 0.260 132 S C -0.192 173.995 174.600 -0.690 0.000 1.336 132 S CA -0.036 57.548 58.200 -1.027 0.000 0.993 132 S CB 0.929 63.080 63.200 -1.749 0.000 0.923 132 S HN 0.571 nan 8.310 nan 0.000 0.567 133 F N 0.104 119.901 119.950 -0.256 0.000 2.520 133 F HA 0.657 5.159 4.527 -0.042 0.000 0.322 133 F C 0.642 176.437 175.800 -0.007 0.000 1.103 133 F CA -0.677 57.261 58.000 -0.104 0.000 0.926 133 F CB 1.699 40.692 39.000 -0.011 0.000 1.154 133 F HN 0.904 nan 8.300 nan 0.000 0.453 134 A N 1.524 124.372 122.820 0.048 0.000 2.340 134 A HA 0.521 4.816 4.320 -0.042 0.000 0.268 134 A C 1.324 178.763 177.584 -0.242 0.000 1.100 134 A CA 0.141 52.182 52.037 0.006 0.000 0.803 134 A CB 0.327 19.276 19.000 -0.086 0.000 1.043 134 A HN 1.017 nan 8.150 nan 0.000 0.488 135 G N 0.327 108.752 108.800 -0.624 0.000 2.422 135 G HA2 0.228 4.163 3.960 -0.042 0.000 0.218 135 G HA3 0.228 4.163 3.960 -0.042 0.000 0.218 135 G C 0.288 174.499 174.900 -1.148 0.000 1.140 135 G CA 1.409 45.550 45.100 -1.598 0.000 0.775 135 G HN 1.025 nan 8.290 nan 0.000 0.545 136 D N -2.068 118.021 120.400 -0.518 0.000 2.851 136 D HA 0.034 4.649 4.640 -0.042 0.000 0.339 136 D C 1.422 177.614 176.300 -0.179 0.000 1.347 136 D CA -0.289 53.558 54.000 -0.255 0.000 0.888 136 D CB -0.237 40.556 40.800 -0.010 0.000 1.431 136 D HN 0.187 nan 8.370 nan 0.000 0.509 137 I N -2.993 117.453 120.570 -0.208 0.000 2.530 137 I HA 0.017 4.162 4.170 -0.042 0.000 0.257 137 I C 0.874 176.723 176.117 -0.447 0.000 1.179 137 I CA 0.685 61.756 61.300 -0.381 0.000 1.440 137 I CB -0.496 37.187 38.000 -0.529 0.000 1.087 137 I HN 0.258 nan 8.210 nan 0.000 0.440 138 W N 1.877 123.166 121.300 -0.017 0.000 3.047 138 W HA 0.387 5.022 4.660 -0.042 0.000 0.250 138 W C 1.843 178.363 176.519 0.002 0.000 1.314 138 W CA 0.609 57.955 57.345 0.002 0.000 1.540 138 W CB 0.053 29.528 29.460 0.025 0.000 1.127 138 W HN 0.373 nan 8.180 nan 0.000 0.679 139 G N 0.846 109.719 108.800 0.121 0.000 2.132 139 G HA2 -0.325 3.610 3.960 -0.042 0.000 0.234 139 G HA3 -0.325 3.610 3.960 -0.042 0.000 0.234 139 G C 0.041 175.010 174.900 0.115 0.000 0.989 139 G CA -0.135 45.005 45.100 0.066 0.000 0.676 139 G HN 0.327 nan 8.290 nan 0.000 0.522 140 E N 0.613 120.922 120.200 0.182 0.000 2.366 140 E HA 0.326 4.651 4.350 -0.042 0.000 0.266 140 E C 0.321 177.129 176.600 0.347 0.000 1.015 140 E CA -0.455 56.102 56.400 0.263 0.000 0.906 140 E CB 0.191 30.111 29.700 0.367 0.000 0.979 140 E HN 0.186 nan 8.360 nan 0.000 0.443 141 I N 4.661 125.378 120.570 0.246 0.000 2.336 141 I HA 0.338 4.483 4.170 -0.042 0.000 0.292 141 I C -0.008 176.192 176.117 0.137 0.000 0.991 141 I CA -0.150 61.274 61.300 0.206 0.000 1.227 141 I CB 1.165 39.211 38.000 0.077 0.000 1.366 141 I HN 0.608 nan 8.210 nan 0.000 0.466 142 D N 3.155 123.564 120.400 0.014 0.000 2.803 142 D HA 0.112 4.727 4.640 -0.042 0.000 0.218 142 D C 0.776 176.962 176.300 -0.190 0.000 1.245 142 D CA -0.198 53.643 54.000 -0.265 0.000 0.821 142 D CB 2.340 42.647 40.800 -0.822 0.000 1.626 142 D HN 0.612 nan 8.370 nan 0.000 0.487 143 T N 0.459 114.967 114.554 -0.078 0.000 2.929 143 T HA -0.096 4.229 4.350 -0.042 0.000 0.271 143 T C 1.684 176.326 174.700 -0.097 0.000 1.085 143 T CA 0.764 62.840 62.100 -0.040 0.000 1.125 143 T CB 0.008 68.818 68.868 -0.097 0.000 0.874 143 T HN 0.356 nan 8.240 nan 0.000 0.494 144 R N 0.338 120.688 120.500 -0.250 0.000 2.103 144 R HA -0.051 4.264 4.340 -0.042 0.000 0.242 144 R C 2.088 178.445 176.300 0.095 0.000 1.142 144 R CA 2.040 58.049 56.100 -0.152 0.000 0.960 144 R CB -0.556 29.545 30.300 -0.331 0.000 0.858 144 R HN 0.571 nan 8.270 nan 0.000 0.439 145 F N -0.493 119.526 119.950 0.115 0.000 2.416 145 F HA -0.018 4.485 4.527 -0.040 0.000 0.296 145 F C 2.530 178.312 175.800 -0.030 0.000 1.099 145 F CA -0.105 57.931 58.000 0.060 0.000 1.427 145 F CB -0.049 38.995 39.000 0.073 0.000 1.079 145 F HN -0.056 nan 8.300 nan 0.000 0.536 146 S N 0.980 116.797 115.700 0.196 0.000 2.359 146 S HA -0.224 4.220 4.470 -0.042 0.000 0.224 146 S C 1.765 176.458 174.600 0.154 0.000 1.035 146 S CA 1.488 59.760 58.200 0.120 0.000 1.018 146 S CB -0.638 62.580 63.200 0.030 0.000 0.876 146 S HN 0.392 nan 8.310 nan 0.000 0.448 147 F N 1.946 121.932 119.950 0.061 0.000 2.075 147 F HA -0.195 4.308 4.527 -0.040 0.000 0.297 147 F C 2.505 178.308 175.800 0.005 0.000 1.113 147 F CA 0.958 58.988 58.000 0.049 0.000 1.218 147 F CB -0.961 38.017 39.000 -0.037 0.000 0.984 147 F HN 0.204 nan 8.300 nan 0.000 0.472 148 C N 0.794 120.073 119.300 -0.034 0.000 2.401 148 C HA -0.206 4.228 4.460 -0.042 0.000 0.276 148 C C 3.165 177.999 174.990 -0.260 0.000 1.233 148 C CA 1.309 60.249 59.018 -0.129 0.000 1.753 148 C CB -1.942 25.860 27.740 0.104 0.000 2.029 148 C HN 0.677 nan 8.230 nan 0.000 0.478 149 A N 0.832 123.443 122.820 -0.347 0.000 1.858 149 A HA -0.118 4.176 4.320 -0.042 0.000 0.216 149 A C 2.331 179.693 177.584 -0.369 0.000 1.190 149 A CA 2.587 54.323 52.037 -0.501 0.000 0.617 149 A CB -0.988 17.255 19.000 -1.262 0.000 0.827 149 A HN 0.707 nan 8.150 nan 0.000 0.443 150 V N -2.594 117.113 119.914 -0.344 0.000 2.548 150 V HA 0.062 4.157 4.120 -0.042 0.000 0.249 150 V C 2.460 178.403 176.094 -0.252 0.000 1.055 150 V CA 1.702 63.844 62.300 -0.263 0.000 1.065 150 V CB -1.292 30.353 31.823 -0.297 0.000 0.681 150 V HN 0.521 nan 8.190 nan 0.000 0.462 151 A N 0.824 123.395 122.820 -0.415 0.000 1.898 151 A HA -0.105 4.190 4.320 -0.042 0.000 0.216 151 A C 2.344 179.911 177.584 -0.028 0.000 1.181 151 A CA 2.407 54.275 52.037 -0.282 0.000 0.620 151 A CB -1.250 17.265 19.000 -0.809 0.000 0.819 151 A HN 0.538 nan 8.150 nan 0.000 0.442 152 T N 0.631 115.108 114.554 -0.128 0.000 2.708 152 T HA -0.105 4.220 4.350 -0.042 0.000 0.266 152 T C 1.824 176.498 174.700 -0.044 0.000 1.037 152 T CA 1.586 63.646 62.100 -0.066 0.000 1.146 152 T CB -0.406 68.418 68.868 -0.074 0.000 0.865 152 T HN 0.362 nan 8.240 nan 0.000 0.435 153 L N 0.682 121.867 121.223 -0.063 0.000 2.093 153 L HA -0.053 4.262 4.340 -0.042 0.000 0.208 153 L C 3.057 179.915 176.870 -0.020 0.000 1.085 153 L CA 1.086 55.903 54.840 -0.039 0.000 0.755 153 L CB -0.704 41.327 42.059 -0.048 0.000 0.904 153 L HN 0.239 nan 8.230 nan 0.000 0.435 154 A N 0.345 123.166 122.820 0.002 0.000 1.908 154 A HA -0.183 4.112 4.320 -0.042 0.000 0.218 154 A C 2.235 179.811 177.584 -0.014 0.000 1.181 154 A CA 1.508 53.571 52.037 0.043 0.000 0.627 154 A CB -0.753 18.365 19.000 0.198 0.000 0.818 154 A HN 0.374 nan 8.150 nan 0.000 0.445 155 L N -1.158 120.036 121.223 -0.048 0.000 2.201 155 L HA -0.117 4.197 4.340 -0.042 0.000 0.212 155 L C 1.758 178.582 176.870 -0.077 0.000 1.105 155 L CA 0.418 55.177 54.840 -0.135 0.000 0.775 155 L CB -0.299 41.675 42.059 -0.142 0.000 0.913 155 L HN 0.269 nan 8.230 nan 0.000 0.440 156 L N -0.514 120.684 121.223 -0.042 0.000 2.567 156 L HA 0.222 4.536 4.340 -0.042 0.000 0.225 156 L C 1.530 178.389 176.870 -0.017 0.000 1.119 156 L CA 0.773 55.598 54.840 -0.025 0.000 0.871 156 L CB -0.870 41.180 42.059 -0.014 0.000 1.036 156 L HN 0.327 nan 8.230 nan 0.000 0.459 157 G N 0.119 108.907 108.800 -0.020 0.000 2.198 157 G HA2 -0.285 3.650 3.960 -0.042 0.000 0.257 157 G HA3 -0.285 3.650 3.960 -0.042 0.000 0.257 157 G C 0.737 175.634 174.900 -0.005 0.000 1.042 157 G CA 0.240 45.333 45.100 -0.012 0.000 0.791 157 G HN 0.216 nan 8.290 nan 0.000 0.502 158 K N -0.095 120.302 120.400 -0.005 0.000 2.972 158 K HA 0.344 4.638 4.320 -0.042 0.000 0.209 158 K C 1.665 178.264 176.600 -0.001 0.000 1.128 158 K CA -0.610 55.677 56.287 0.000 0.000 1.024 158 K CB 0.038 32.541 32.500 0.004 0.000 0.754 158 K HN 0.382 nan 8.250 nan 0.000 0.454 159 L N 1.549 122.768 121.223 -0.007 0.000 2.191 159 L HA -0.179 4.136 4.340 -0.042 0.000 0.212 159 L C 1.383 178.255 176.870 0.004 0.000 1.103 159 L CA 1.898 56.730 54.840 -0.013 0.000 0.769 159 L CB 0.029 42.071 42.059 -0.028 0.000 0.908 159 L HN 0.303 nan 8.230 nan 0.000 0.438 160 D N -0.380 120.024 120.400 0.008 0.000 2.378 160 D HA -0.136 4.478 4.640 -0.042 0.000 0.222 160 D C 1.695 178.009 176.300 0.023 0.000 0.980 160 D CA 0.911 54.920 54.000 0.015 0.000 0.907 160 D CB 0.044 40.851 40.800 0.011 0.000 0.899 160 D HN 0.245 nan 8.370 nan 0.000 0.527 161 A N 0.243 123.079 122.820 0.026 0.000 2.119 161 A HA 0.197 4.492 4.320 -0.042 0.000 0.217 161 A C 1.244 178.859 177.584 0.051 0.000 1.153 161 A CA 0.640 52.696 52.037 0.033 0.000 0.692 161 A CB -0.625 18.393 19.000 0.031 0.000 0.799 161 A HN 0.492 nan 8.150 nan 0.000 0.458 162 I N -4.763 115.852 120.570 0.075 0.000 3.100 162 I HA 0.440 4.585 4.170 -0.042 0.000 0.312 162 I C -0.139 176.032 176.117 0.090 0.000 1.063 162 I CA -1.448 59.923 61.300 0.118 0.000 1.031 162 I CB 0.732 38.894 38.000 0.269 0.000 1.243 162 I HN -0.092 nan 8.210 nan 0.000 0.483 163 N N 1.899 120.646 118.700 0.079 0.000 2.448 163 N HA 0.163 4.878 4.740 -0.042 0.000 0.250 163 N C 0.607 176.181 175.510 0.107 0.000 1.136 163 N CA 0.021 53.107 53.050 0.059 0.000 0.953 163 N CB 0.915 39.409 38.487 0.012 0.000 1.251 163 N HN 0.631 nan 8.380 nan 0.000 0.502 164 V N 2.972 122.946 119.914 0.100 0.000 2.323 164 V HA -0.114 3.980 4.120 -0.042 0.000 0.244 164 V C 2.249 178.433 176.094 0.150 0.000 1.041 164 V CA 1.136 63.510 62.300 0.124 0.000 1.025 164 V CB -0.330 31.528 31.823 0.059 0.000 0.656 164 V HN 0.551 nan 8.190 nan 0.000 0.451 165 E N 0.425 120.689 120.200 0.107 0.000 2.085 165 E HA -0.208 4.117 4.350 -0.042 0.000 0.194 165 E C 2.320 178.994 176.600 0.124 0.000 0.994 165 E CA 1.114 57.579 56.400 0.108 0.000 0.801 165 E CB -0.196 29.548 29.700 0.075 0.000 0.743 165 E HN 0.424 nan 8.360 nan 0.000 0.453 166 K N 0.168 120.631 120.400 0.104 0.000 2.097 166 K HA -0.042 4.253 4.320 -0.042 0.000 0.206 166 K C 2.040 178.732 176.600 0.153 0.000 1.049 166 K CA 0.962 57.306 56.287 0.095 0.000 0.933 166 K CB -0.368 32.152 32.500 0.034 0.000 0.717 166 K HN 0.075 nan 8.250 nan 0.000 0.442 167 A N 1.356 124.308 122.820 0.220 0.000 1.902 167 A HA -0.131 4.164 4.320 -0.042 0.000 0.217 167 A C 2.280 180.098 177.584 0.390 0.000 1.181 167 A CA 1.229 53.486 52.037 0.367 0.000 0.623 167 A CB -0.544 18.820 19.000 0.607 0.000 0.818 167 A HN 0.195 nan 8.150 nan 0.000 0.443 168 I N -0.690 120.139 120.570 0.432 0.000 2.142 168 I HA -0.276 3.869 4.170 -0.042 0.000 0.240 168 I C 2.549 178.768 176.117 0.171 0.000 1.078 168 I CA 1.837 63.361 61.300 0.373 0.000 1.343 168 I CB -0.385 37.788 38.000 0.289 0.000 1.046 168 I HN 0.518 nan 8.210 nan 0.000 0.405 169 E N 0.843 121.131 120.200 0.147 0.000 2.070 169 E HA -0.307 4.018 4.350 -0.042 0.000 0.197 169 E C 2.190 178.834 176.600 0.073 0.000 1.004 169 E CA 1.754 58.211 56.400 0.096 0.000 0.805 169 E CB -0.184 29.573 29.700 0.096 0.000 0.744 169 E HN 0.406 nan 8.360 nan 0.000 0.451 170 F N 0.583 120.523 119.950 -0.016 0.000 2.102 170 F HA -0.199 4.304 4.527 -0.040 0.000 0.298 170 F C 2.073 177.823 175.800 -0.083 0.000 1.105 170 F CA 1.367 59.337 58.000 -0.049 0.000 1.239 170 F CB -0.441 38.523 39.000 -0.060 0.000 0.991 170 F HN -0.102 nan 8.300 nan 0.000 0.474 171 V N 0.877 120.664 119.914 -0.211 0.000 2.343 171 V HA -0.304 3.790 4.120 -0.042 0.000 0.247 171 V C 2.466 178.478 176.094 -0.137 0.000 1.051 171 V CA 1.989 64.080 62.300 -0.349 0.000 1.036 171 V CB -0.722 30.705 31.823 -0.660 0.000 0.654 171 V HN 0.378 nan 8.190 nan 0.000 0.451 172 L N 0.868 122.065 121.223 -0.044 0.000 2.191 172 L HA -0.124 4.191 4.340 -0.042 0.000 0.212 172 L C 2.567 179.389 176.870 -0.081 0.000 1.103 172 L CA 1.622 56.478 54.840 0.027 0.000 0.769 172 L CB -0.765 41.312 42.059 0.030 0.000 0.908 172 L HN 0.551 nan 8.230 nan 0.000 0.438 173 S N -1.513 114.084 115.700 -0.172 0.000 2.507 173 S HA -0.119 4.325 4.470 -0.042 0.000 0.235 173 S C 1.610 176.054 174.600 -0.261 0.000 0.988 173 S CA 0.552 58.627 58.200 -0.208 0.000 0.944 173 S CB -0.678 62.392 63.200 -0.217 0.000 0.762 173 S HN 0.466 nan 8.310 nan 0.000 0.526 174 C N 1.439 120.568 119.300 -0.286 0.000 2.673 174 C HA 0.475 4.910 4.460 -0.042 0.000 0.274 174 C C 0.872 175.749 174.990 -0.189 0.000 1.276 174 C CA -0.748 58.141 59.018 -0.216 0.000 1.701 174 C CB -1.827 25.784 27.740 -0.216 0.000 1.836 174 C HN 0.681 nan 8.230 nan 0.000 0.596 175 M N 2.300 121.715 119.600 -0.308 0.000 2.235 175 M HA 0.256 4.710 4.480 -0.042 0.000 0.351 175 M C -0.521 175.516 176.300 -0.437 0.000 1.178 175 M CA 0.753 55.636 55.300 -0.694 0.000 1.143 175 M CB 0.370 32.561 32.600 -0.683 0.000 1.530 175 M HN 0.278 nan 8.290 nan 0.000 0.461 176 N N 2.707 121.109 118.700 -0.496 0.000 2.525 176 N HA 0.292 5.007 4.740 -0.042 0.000 0.288 176 N C 0.298 175.646 175.510 -0.271 0.000 1.242 176 N CA -0.449 52.422 53.050 -0.299 0.000 0.905 176 N CB 0.605 38.904 38.487 -0.314 0.000 1.258 176 N HN 0.748 nan 8.380 nan 0.000 0.551 177 F N 0.737 120.583 119.950 -0.173 0.000 2.192 177 F HA -0.137 4.360 4.527 -0.050 0.000 0.301 177 F C 1.144 176.891 175.800 -0.089 0.000 1.079 177 F CA 1.292 59.228 58.000 -0.107 0.000 1.303 177 F CB -0.453 38.509 39.000 -0.063 0.000 1.024 177 F HN 0.371 nan 8.300 nan 0.000 0.494 178 D N -0.996 118.704 120.400 -1.167 0.000 2.328 178 D HA 0.242 4.857 4.640 -0.042 0.000 0.221 178 D C 1.866 177.852 176.300 -0.522 0.000 1.072 178 D CA 0.513 53.979 54.000 -0.890 0.000 0.850 178 D CB 0.012 40.091 40.800 -1.202 0.000 0.922 178 D HN 0.545 nan 8.370 nan 0.000 0.516 179 G N -0.993 107.520 108.800 -0.478 0.000 2.217 179 G HA2 -0.182 3.753 3.960 -0.042 0.000 0.246 179 G HA3 -0.182 3.753 3.960 -0.042 0.000 0.246 179 G C 0.702 175.259 174.900 -0.573 0.000 0.990 179 G CA 0.055 44.919 45.100 -0.392 0.000 0.627 179 G HN 0.804 nan 8.290 nan 0.000 0.522 180 G N -0.795 107.546 108.800 -0.766 0.000 2.510 180 G HA2 0.679 4.614 3.960 -0.042 0.000 0.280 180 G HA3 0.679 4.614 3.960 -0.042 0.000 0.280 180 G C -0.633 173.767 174.900 -0.834 0.000 1.386 180 G CA -0.768 43.879 45.100 -0.755 0.000 1.047 180 G HN 0.460 nan 8.290 nan 0.000 0.527 181 F N -1.680 118.049 119.950 -0.369 0.000 2.578 181 F HA 0.626 5.128 4.527 -0.040 0.000 0.311 181 F C 0.682 176.349 175.800 -0.223 0.000 1.094 181 F CA -0.394 57.447 58.000 -0.265 0.000 0.923 181 F CB 2.327 41.192 39.000 -0.225 0.000 1.230 181 F HN 0.740 nan 8.300 nan 0.000 0.450 182 G N -0.116 108.677 108.800 -0.012 0.000 3.016 182 G HA2 0.368 4.303 3.960 -0.042 0.000 0.270 182 G HA3 0.368 4.303 3.960 -0.042 0.000 0.270 182 G C 0.435 175.302 174.900 -0.054 0.000 1.352 182 G CA -0.584 44.494 45.100 -0.037 0.000 1.060 182 G HN 0.827 nan 8.290 nan 0.000 0.538 183 C N -0.851 118.407 119.300 -0.069 0.000 2.413 183 C HA 0.167 4.602 4.460 -0.042 0.000 0.276 183 C C 1.444 176.419 174.990 -0.026 0.000 1.236 183 C CA 0.669 59.639 59.018 -0.080 0.000 1.735 183 C CB -0.925 26.771 27.740 -0.073 0.000 2.031 183 C HN 0.530 nan 8.230 nan 0.000 0.474 184 R N -1.363 119.124 120.500 -0.021 0.000 2.795 184 R HA 0.335 4.650 4.340 -0.042 0.000 0.268 184 R C -3.067 173.184 176.300 -0.082 0.000 1.041 184 R CA -1.608 54.502 56.100 0.017 0.000 0.927 184 R CB 0.667 31.019 30.300 0.087 0.000 1.235 184 R HN -0.145 nan 8.270 nan 0.000 0.463 185 P HA 0.008 nan 4.420 nan 0.000 0.263 185 P C 0.417 177.683 177.300 -0.056 0.000 1.195 185 P CA 1.215 64.240 63.100 -0.125 0.000 0.762 185 P CB 0.464 32.105 31.700 -0.099 0.000 0.799 186 G N 1.869 110.632 108.800 -0.061 0.000 2.217 186 G HA2 -0.233 3.702 3.960 -0.042 0.000 0.246 186 G HA3 -0.233 3.702 3.960 -0.042 0.000 0.246 186 G C 0.388 175.276 174.900 -0.020 0.000 0.990 186 G CA -0.097 44.984 45.100 -0.031 0.000 0.627 186 G HN 0.570 nan 8.290 nan 0.000 0.522 187 S N 0.863 116.544 115.700 -0.032 0.000 2.565 187 S HA 0.432 4.877 4.470 -0.042 0.000 0.276 187 S C 0.417 175.006 174.600 -0.019 0.000 1.326 187 S CA -0.264 57.925 58.200 -0.018 0.000 1.045 187 S CB 1.652 64.836 63.200 -0.027 0.000 0.918 187 S HN 0.522 nan 8.310 nan 0.000 0.505 188 E N 1.813 122.021 120.200 0.013 0.000 2.415 188 E HA 0.033 4.358 4.350 -0.042 0.000 0.262 188 E C -0.472 176.119 176.600 -0.015 0.000 1.038 188 E CA -0.110 56.307 56.400 0.028 0.000 0.921 188 E CB 0.496 30.242 29.700 0.076 0.000 0.950 188 E HN 0.518 nan 8.360 nan 0.000 0.438 189 S N 2.772 118.405 115.700 -0.111 0.000 2.549 189 S HA 0.060 4.505 4.470 -0.042 0.000 0.283 189 S C -0.288 174.280 174.600 -0.054 0.000 1.320 189 S CA -0.168 57.871 58.200 -0.268 0.000 1.058 189 S CB 0.438 63.174 63.200 -0.773 0.000 0.882 189 S HN 0.434 nan 8.310 nan 0.000 0.498 190 H N 0.559 119.553 119.070 -0.126 0.000 2.954 190 H HA 0.413 4.945 4.556 -0.040 0.000 0.361 190 H C 0.464 175.829 175.328 0.063 0.000 1.122 190 H CA -0.223 55.853 56.048 0.047 0.000 1.217 190 H CB 1.413 31.184 29.762 0.016 0.000 1.776 190 H HN 0.593 nan 8.280 nan 0.000 0.533 191 A N 3.474 126.376 122.820 0.136 0.000 1.948 191 A HA -0.146 4.149 4.320 -0.042 0.000 0.220 191 A C 2.232 179.999 177.584 0.305 0.000 1.177 191 A CA 2.041 54.237 52.037 0.264 0.000 0.636 191 A CB -0.980 18.153 19.000 0.221 0.000 0.815 191 A HN 0.805 nan 8.150 nan 0.000 0.449 192 G N -1.208 107.817 108.800 0.374 0.000 2.418 192 G HA2 -0.196 3.739 3.960 -0.042 0.000 0.217 192 G HA3 -0.196 3.739 3.960 -0.042 0.000 0.217 192 G C 1.526 176.355 174.900 -0.118 0.000 1.158 192 G CA 0.971 45.953 45.100 -0.196 0.000 0.771 192 G HN 0.503 nan 8.290 nan 0.000 0.545 193 Q N 0.199 119.981 119.800 -0.031 0.000 2.119 193 Q HA 0.055 4.370 4.340 -0.042 0.000 0.201 193 Q C 2.674 178.627 176.000 -0.079 0.000 0.972 193 Q CA 0.623 56.374 55.803 -0.086 0.000 0.847 193 Q CB -0.287 28.416 28.738 -0.059 0.000 0.903 193 Q HN 0.575 nan 8.270 nan 0.000 0.433 194 I N 0.135 120.715 120.570 0.017 0.000 2.226 194 I HA -0.299 3.846 4.170 -0.042 0.000 0.245 194 I C 2.360 178.430 176.117 -0.078 0.000 1.100 194 I CA 1.248 62.556 61.300 0.013 0.000 1.374 194 I CB -0.414 37.636 38.000 0.083 0.000 1.057 194 I HN 0.101 nan 8.210 nan 0.000 0.413 195 Y N 1.224 121.469 120.300 -0.093 0.000 2.128 195 Y HA -0.355 4.169 4.550 -0.043 0.000 0.284 195 Y C 2.676 178.385 175.900 -0.319 0.000 1.154 195 Y CA 1.518 59.532 58.100 -0.143 0.000 1.149 195 Y CB -0.785 37.708 38.460 0.055 0.000 0.976 195 Y HN 0.195 nan 8.280 nan 0.000 0.505 196 C N -0.504 118.450 119.300 -0.578 0.000 2.413 196 C HA -0.238 4.197 4.460 -0.042 0.000 0.276 196 C C 3.029 177.736 174.990 -0.472 0.000 1.248 196 C CA 1.253 59.841 59.018 -0.717 0.000 1.742 196 C CB -1.727 25.832 27.740 -0.302 0.000 2.017 196 C HN 0.800 nan 8.230 nan 0.000 0.481 197 C N 0.829 119.837 119.300 -0.486 0.000 2.466 197 C HA -0.063 4.372 4.460 -0.042 0.000 0.278 197 C C 2.975 177.642 174.990 -0.537 0.000 1.288 197 C CA 1.779 60.405 59.018 -0.653 0.000 1.722 197 C CB -1.578 25.354 27.740 -1.348 0.000 2.017 197 C HN 0.821 nan 8.230 nan 0.000 0.488 198 T N -0.802 113.463 114.554 -0.482 0.000 2.904 198 T HA 0.006 4.331 4.350 -0.042 0.000 0.267 198 T C 1.973 176.542 174.700 -0.219 0.000 1.059 198 T CA 1.661 63.594 62.100 -0.278 0.000 1.137 198 T CB -0.732 68.033 68.868 -0.172 0.000 0.879 198 T HN 0.489 nan 8.240 nan 0.000 0.467 199 G N 0.788 109.373 108.800 -0.359 0.000 2.446 199 G HA2 -0.155 3.779 3.960 -0.042 0.000 0.217 199 G HA3 -0.155 3.779 3.960 -0.042 0.000 0.217 199 G C 1.251 176.158 174.900 0.011 0.000 1.168 199 G CA 0.771 45.717 45.100 -0.257 0.000 0.771 199 G HN 0.489 nan 8.290 nan 0.000 0.551 200 F N 1.303 121.227 119.950 -0.045 0.000 2.095 200 F HA -0.049 4.453 4.527 -0.043 0.000 0.298 200 F C 2.422 178.174 175.800 -0.080 0.000 1.104 200 F CA 1.464 59.448 58.000 -0.026 0.000 1.232 200 F CB -0.248 38.723 39.000 -0.048 0.000 0.987 200 F HN 0.059 nan 8.300 nan 0.000 0.475 201 L N -0.188 121.106 121.223 0.118 0.000 2.141 201 L HA -0.133 4.182 4.340 -0.042 0.000 0.209 201 L C 2.785 179.612 176.870 -0.071 0.000 1.094 201 L CA 0.900 55.755 54.840 0.025 0.000 0.763 201 L CB -1.170 40.909 42.059 0.033 0.000 0.908 201 L HN 0.279 nan 8.230 nan 0.000 0.437 202 A N 0.600 123.374 122.820 -0.076 0.000 1.877 202 A HA -0.187 4.107 4.320 -0.042 0.000 0.216 202 A C 2.215 179.750 177.584 -0.081 0.000 1.186 202 A CA 1.574 53.574 52.037 -0.061 0.000 0.620 202 A CB -0.651 18.316 19.000 -0.055 0.000 0.822 202 A HN 0.331 nan 8.150 nan 0.000 0.443 203 I N 0.271 120.750 120.570 -0.151 0.000 2.286 203 I HA -0.200 3.944 4.170 -0.042 0.000 0.248 203 I C 2.307 178.316 176.117 -0.180 0.000 1.115 203 I CA 1.780 62.985 61.300 -0.158 0.000 1.392 203 I CB -0.296 37.562 38.000 -0.237 0.000 1.065 203 I HN 0.523 nan 8.210 nan 0.000 0.418 204 T N -3.081 111.299 114.554 -0.289 0.000 3.144 204 T HA 0.159 4.484 4.350 -0.042 0.000 0.249 204 T C 0.744 175.390 174.700 -0.091 0.000 1.089 204 T CA 0.220 62.173 62.100 -0.246 0.000 0.989 204 T CB 0.000 68.600 68.868 -0.447 0.000 0.992 204 T HN 0.217 nan 8.240 nan 0.000 0.540 205 S N 1.670 117.342 115.700 -0.047 0.000 3.706 205 S HA -0.130 4.315 4.470 -0.042 0.000 0.363 205 S C 0.486 175.148 174.600 0.103 0.000 0.999 205 S CA 0.444 58.664 58.200 0.033 0.000 1.143 205 S CB -1.464 61.762 63.200 0.044 0.000 0.902 205 S HN 0.679 nan 8.310 nan 0.000 0.476 206 Q N -0.789 119.030 119.800 0.030 0.000 2.110 206 Q HA 0.363 4.678 4.340 -0.042 0.000 0.232 206 Q C 1.364 177.252 176.000 -0.187 0.000 0.810 206 Q CA -0.195 55.553 55.803 -0.092 0.000 1.083 206 Q CB 0.091 28.795 28.738 -0.057 0.000 1.193 206 Q HN 0.605 nan 8.270 nan 0.000 0.471 207 L N 0.234 121.442 121.223 -0.025 0.000 2.362 207 L HA -0.167 4.148 4.340 -0.042 0.000 0.219 207 L C 2.025 178.894 176.870 -0.002 0.000 1.134 207 L CA 1.216 56.049 54.840 -0.012 0.000 0.807 207 L CB -0.467 41.606 42.059 0.024 0.000 0.927 207 L HN 0.423 nan 8.230 nan 0.000 0.447 208 H N -1.670 117.419 119.070 0.032 0.000 2.518 208 H HA -0.115 4.416 4.556 -0.042 0.000 0.289 208 H C 1.764 177.117 175.328 0.041 0.000 1.051 208 H CA 0.662 56.729 56.048 0.031 0.000 1.280 208 H CB -0.285 29.493 29.762 0.026 0.000 1.380 208 H HN 0.400 nan 8.280 nan 0.000 0.566 209 Q N 0.919 120.515 119.800 -0.341 0.000 2.425 209 Q HA 0.137 4.452 4.340 -0.042 0.000 0.204 209 Q C 0.011 175.993 176.000 -0.030 0.000 0.933 209 Q CA 0.099 55.801 55.803 -0.168 0.000 0.939 209 Q CB 0.903 29.514 28.738 -0.213 0.000 1.044 209 Q HN 0.335 nan 8.270 nan 0.000 0.513 210 V N 2.591 122.508 119.914 0.004 0.000 2.607 210 V HA 0.059 4.154 4.120 -0.042 0.000 0.289 210 V C 0.414 176.526 176.094 0.030 0.000 1.053 210 V CA -0.688 61.644 62.300 0.053 0.000 0.996 210 V CB 1.275 33.151 31.823 0.087 0.000 0.995 210 V HN 0.177 nan 8.190 nan 0.000 0.476 211 N N 2.878 121.585 118.700 0.012 0.000 2.555 211 N HA 0.099 4.814 4.740 -0.042 0.000 0.244 211 N C 1.068 176.610 175.510 0.053 0.000 1.114 211 N CA 0.271 53.337 53.050 0.027 0.000 0.963 211 N CB 1.021 39.513 38.487 0.008 0.000 1.276 211 N HN 0.656 nan 8.380 nan 0.000 0.510 212 S N 2.182 117.914 115.700 0.053 0.000 2.382 212 S HA -0.108 4.337 4.470 -0.042 0.000 0.228 212 S C 0.971 175.629 174.600 0.097 0.000 1.027 212 S CA 0.872 59.095 58.200 0.037 0.000 0.991 212 S CB 0.102 63.295 63.200 -0.013 0.000 0.823 212 S HN 0.588 nan 8.310 nan 0.000 0.469 213 D N 1.024 121.527 120.400 0.172 0.000 2.117 213 D HA -0.032 4.583 4.640 -0.042 0.000 0.198 213 D C 1.887 178.426 176.300 0.398 0.000 0.982 213 D CA 0.568 54.793 54.000 0.375 0.000 0.828 213 D CB -0.375 40.602 40.800 0.296 0.000 0.967 213 D HN 0.217 nan 8.370 nan 0.000 0.464 214 L N 0.457 121.828 121.223 0.247 0.000 2.023 214 L HA -0.062 4.253 4.340 -0.042 0.000 0.205 214 L C 2.079 179.135 176.870 0.311 0.000 1.073 214 L CA 1.188 56.187 54.840 0.265 0.000 0.745 214 L CB -0.652 41.487 42.059 0.133 0.000 0.900 214 L HN -0.010 nan 8.230 nan 0.000 0.435 215 L N -0.163 121.168 121.223 0.181 0.000 2.046 215 L HA 0.006 4.321 4.340 -0.042 0.000 0.208 215 L C 2.300 179.329 176.870 0.264 0.000 1.077 215 L CA 2.075 57.000 54.840 0.140 0.000 0.747 215 L CB -1.492 40.600 42.059 0.056 0.000 0.896 215 L HN 0.312 nan 8.230 nan 0.000 0.432 216 G N -1.382 107.603 108.800 0.308 0.000 2.422 216 G HA2 -0.361 3.574 3.960 -0.042 0.000 0.218 216 G HA3 -0.361 3.574 3.960 -0.042 0.000 0.218 216 G C 1.346 176.620 174.900 0.623 0.000 1.146 216 G CA 0.744 46.073 45.100 0.382 0.000 0.769 216 G HN 0.614 nan 8.290 nan 0.000 0.547 217 W N 0.323 121.883 121.300 0.434 0.000 2.379 217 W HA -0.005 4.628 4.660 -0.045 0.000 0.307 217 W C 2.282 178.886 176.519 0.142 0.000 1.200 217 W CA 1.075 58.528 57.345 0.180 0.000 1.297 217 W CB -0.764 28.728 29.460 0.053 0.000 1.140 217 W HN 0.215 nan 8.180 nan 0.000 0.507 218 W N 0.874 122.041 121.300 -0.222 0.000 2.321 218 W HA -0.265 4.369 4.660 -0.044 0.000 0.306 218 W C 2.224 178.542 176.519 -0.336 0.000 1.217 218 W CA 2.948 60.015 57.345 -0.464 0.000 1.257 218 W CB -0.588 28.707 29.460 -0.274 0.000 1.145 218 W HN -0.131 nan 8.180 nan 0.000 0.509 219 L N 0.057 121.394 121.223 0.190 0.000 2.056 219 L HA -0.240 4.075 4.340 -0.042 0.000 0.207 219 L C 2.782 179.595 176.870 -0.095 0.000 1.078 219 L CA 1.490 56.379 54.840 0.081 0.000 0.749 219 L CB -1.375 40.786 42.059 0.169 0.000 0.901 219 L HN 0.286 nan 8.230 nan 0.000 0.433 220 C N -1.204 118.078 119.300 -0.030 0.000 2.432 220 C HA -0.031 4.404 4.460 -0.042 0.000 0.280 220 C C 2.263 177.132 174.990 -0.201 0.000 1.353 220 C CA -0.091 58.901 59.018 -0.043 0.000 1.766 220 C CB -0.749 27.061 27.740 0.116 0.000 1.924 220 C HN 0.440 nan 8.230 nan 0.000 0.509 221 E N 1.032 120.997 120.200 -0.391 0.000 2.472 221 E HA -0.068 4.257 4.350 -0.042 0.000 0.200 221 E C 2.052 178.350 176.600 -0.504 0.000 1.046 221 E CA 0.376 56.479 56.400 -0.496 0.000 0.871 221 E CB -0.411 28.811 29.700 -0.797 0.000 0.806 221 E HN 0.653 nan 8.360 nan 0.000 0.533 222 R N 0.605 120.805 120.500 -0.501 0.000 2.189 222 R HA -0.043 4.271 4.340 -0.042 0.000 0.223 222 R C 1.132 177.234 176.300 -0.330 0.000 1.092 222 R CA 0.295 56.115 56.100 -0.466 0.000 0.989 222 R CB -0.549 29.495 30.300 -0.426 0.000 0.876 222 R HN 0.313 nan 8.270 nan 0.000 0.457 223 Q N 1.110 120.755 119.800 -0.259 0.000 2.293 223 Q HA 0.209 4.524 4.340 -0.042 0.000 0.263 223 Q C -0.622 175.259 176.000 -0.198 0.000 1.002 223 Q CA -0.060 55.618 55.803 -0.208 0.000 0.910 223 Q CB 0.515 29.167 28.738 -0.142 0.000 1.185 223 Q HN 0.096 nan 8.270 nan 0.000 0.401 224 L N 5.483 126.581 121.223 -0.208 0.000 2.400 224 L HA 0.331 4.646 4.340 -0.042 0.000 0.264 224 L C -1.553 175.246 176.870 -0.118 0.000 1.061 224 L CA -2.238 52.503 54.840 -0.165 0.000 0.799 224 L CB 0.573 42.529 42.059 -0.172 0.000 1.240 224 L HN 0.583 nan 8.230 nan 0.000 0.461 225 P HA -0.190 nan 4.420 nan 0.000 0.217 225 P C 1.510 178.799 177.300 -0.018 0.000 1.148 225 P CA 1.396 64.471 63.100 -0.042 0.000 0.828 225 P CB 0.071 31.754 31.700 -0.029 0.000 0.783 226 S N -1.927 113.765 115.700 -0.013 0.000 2.469 226 S HA -0.012 4.433 4.470 -0.042 0.000 0.238 226 S C 1.869 176.512 174.600 0.072 0.000 0.998 226 S CA 1.321 59.557 58.200 0.059 0.000 0.957 226 S CB -1.363 61.911 63.200 0.122 0.000 0.764 226 S HN 0.335 nan 8.310 nan 0.000 0.514 227 G N 0.286 109.060 108.800 -0.045 0.000 2.254 227 G HA2 -0.095 3.840 3.960 -0.042 0.000 0.225 227 G HA3 -0.095 3.840 3.960 -0.042 0.000 0.225 227 G C 0.446 175.188 174.900 -0.264 0.000 1.003 227 G CA -0.062 45.007 45.100 -0.052 0.000 0.622 227 G HN 1.139 nan 8.290 nan 0.000 0.507 228 G N -0.010 108.350 108.800 -0.734 0.000 2.572 228 G HA2 0.589 4.524 3.960 -0.042 0.000 0.261 228 G HA3 0.589 4.524 3.960 -0.042 0.000 0.261 228 G C 0.030 174.541 174.900 -0.649 0.000 1.197 228 G CA -0.368 43.855 45.100 -1.462 0.000 0.870 228 G HN 0.762 nan 8.290 nan 0.000 0.548 229 L N 1.207 122.163 121.223 -0.445 0.000 2.329 229 L HA 0.383 4.698 4.340 -0.042 0.000 0.279 229 L C -0.117 176.644 176.870 -0.182 0.000 1.014 229 L CA -1.237 53.460 54.840 -0.239 0.000 0.814 229 L CB 1.774 43.769 42.059 -0.106 0.000 1.257 229 L HN 0.712 nan 8.230 nan 0.000 0.424 230 N N 0.946 119.449 118.700 -0.329 0.000 2.530 230 N HA 0.351 5.066 4.740 -0.042 0.000 0.283 230 N C 0.570 175.454 175.510 -1.042 0.000 1.238 230 N CA -0.513 52.237 53.050 -0.499 0.000 0.971 230 N CB 1.068 39.345 38.487 -0.350 0.000 1.195 230 N HN 0.553 nan 8.380 nan 0.000 0.583 231 G N -1.990 105.964 108.800 -1.410 0.000 2.921 231 G HA2 0.178 4.113 3.960 -0.042 0.000 0.213 231 G HA3 0.178 4.113 3.960 -0.042 0.000 0.213 231 G C 0.053 174.558 174.900 -0.658 0.000 1.143 231 G CA -0.195 44.061 45.100 -1.406 0.000 0.764 231 G HN 0.844 nan 8.290 nan 0.000 0.542 232 R N -1.630 118.555 120.500 -0.526 0.000 2.741 232 R HA 0.347 4.662 4.340 -0.042 0.000 0.276 232 R C -3.574 172.509 176.300 -0.362 0.000 1.028 232 R CA -1.674 54.226 56.100 -0.334 0.000 0.865 232 R CB 0.041 30.321 30.300 -0.034 0.000 1.268 232 R HN -0.234 nan 8.270 nan 0.000 0.475 233 P HA -0.005 nan 4.420 nan 0.000 0.266 233 P C -0.600 176.598 177.300 -0.170 0.000 1.195 233 P CA 0.569 63.497 63.100 -0.286 0.000 0.768 233 P CB 0.295 31.867 31.700 -0.213 0.000 0.838 234 E N -1.078 119.022 120.200 -0.166 0.000 2.868 234 E HA -0.183 4.141 4.350 -0.042 0.000 0.278 234 E C -0.161 176.388 176.600 -0.085 0.000 1.009 234 E CA 1.069 57.407 56.400 -0.105 0.000 0.856 234 E CB -1.276 28.385 29.700 -0.065 0.000 1.428 234 E HN 0.485 nan 8.360 nan 0.000 0.423 235 K N 0.049 120.379 120.400 -0.116 0.000 2.238 235 K HA 0.550 4.845 4.320 -0.042 0.000 0.239 235 K C 0.856 177.414 176.600 -0.070 0.000 0.987 235 K CA -0.940 55.300 56.287 -0.079 0.000 0.857 235 K CB 1.240 33.683 32.500 -0.095 0.000 1.154 235 K HN -0.036 nan 8.250 nan 0.000 0.439 236 L N 3.383 124.600 121.223 -0.009 0.000 2.439 236 L HA 0.178 4.492 4.340 -0.042 0.000 0.269 236 L C -1.747 175.144 176.870 0.035 0.000 1.179 236 L CA -1.525 53.327 54.840 0.021 0.000 0.828 236 L CB 0.360 42.459 42.059 0.067 0.000 1.106 236 L HN 0.328 nan 8.230 nan 0.000 0.467 237 P HA 0.160 nan 4.420 nan 0.000 0.276 237 P C -1.407 176.038 177.300 0.243 0.000 1.252 237 P CA -0.259 62.857 63.100 0.026 0.000 0.802 237 P CB 1.220 32.788 31.700 -0.220 0.000 1.035 238 D N 0.144 120.761 120.400 0.362 0.000 2.927 238 D HA 0.030 4.645 4.640 -0.042 0.000 0.219 238 D C 0.521 177.078 176.300 0.429 0.000 1.248 238 D CA -0.709 53.540 54.000 0.415 0.000 0.861 238 D CB 2.428 43.469 40.800 0.401 0.000 1.677 238 D HN -0.015 nan 8.370 nan 0.000 0.511 239 V N 3.192 123.370 119.914 0.440 0.000 2.594 239 V HA -0.227 3.868 4.120 -0.042 0.000 0.253 239 V C 2.469 178.696 176.094 0.223 0.000 1.069 239 V CA 2.381 64.917 62.300 0.394 0.000 1.082 239 V CB -0.456 31.545 31.823 0.298 0.000 0.680 239 V HN 0.831 nan 8.190 nan 0.000 0.469 240 C N -1.172 118.260 119.300 0.220 0.000 2.432 240 C HA -0.141 4.293 4.460 -0.042 0.000 0.282 240 C C 2.350 177.130 174.990 -0.350 0.000 1.388 240 C CA 0.615 59.564 59.018 -0.114 0.000 1.777 240 C CB -1.982 25.764 27.740 0.010 0.000 1.882 240 C HN 0.630 nan 8.230 nan 0.000 0.520 241 Y N 2.350 122.732 120.300 0.137 0.000 2.497 241 Y HA -0.091 4.436 4.550 -0.037 0.000 0.292 241 Y C 2.798 178.673 175.900 -0.043 0.000 1.137 241 Y CA 1.128 59.295 58.100 0.112 0.000 1.285 241 Y CB -0.339 38.190 38.460 0.116 0.000 0.991 241 Y HN 0.356 nan 8.280 nan 0.000 0.556 242 S N -0.501 115.243 115.700 0.073 0.000 2.419 242 S HA -0.221 4.224 4.470 -0.042 0.000 0.235 242 S C 1.599 176.165 174.600 -0.057 0.000 1.019 242 S CA 1.211 59.425 58.200 0.022 0.000 0.982 242 S CB -0.398 62.840 63.200 0.062 0.000 0.789 242 S HN 0.698 nan 8.310 nan 0.000 0.490 243 W N 0.786 121.824 121.300 -0.437 0.000 2.560 243 W HA -0.023 4.614 4.660 -0.039 0.000 0.303 243 W C 1.408 177.586 176.519 -0.569 0.000 1.151 243 W CA 0.237 57.203 57.345 -0.632 0.000 1.426 243 W CB -0.554 28.265 29.460 -1.069 0.000 1.135 243 W HN 0.337 nan 8.180 nan 0.000 0.522 244 W N 1.021 122.087 121.300 -0.390 0.000 2.335 244 W HA -0.205 4.429 4.660 -0.044 0.000 0.311 244 W C 2.318 178.700 176.519 -0.229 0.000 1.213 244 W CA 1.201 58.325 57.345 -0.369 0.000 1.274 244 W CB -1.167 28.271 29.460 -0.037 0.000 1.148 244 W HN -0.342 nan 8.180 nan 0.000 0.498 245 V N 0.047 120.012 119.914 0.086 0.000 2.323 245 V HA -0.239 3.856 4.120 -0.042 0.000 0.244 245 V C 2.100 178.144 176.094 -0.084 0.000 1.041 245 V CA 1.196 63.520 62.300 0.040 0.000 1.025 245 V CB -0.994 30.854 31.823 0.041 0.000 0.656 245 V HN 0.047 nan 8.190 nan 0.000 0.451 246 L N 0.522 121.646 121.223 -0.165 0.000 2.056 246 L HA -0.058 4.257 4.340 -0.042 0.000 0.207 246 L C 2.578 179.273 176.870 -0.291 0.000 1.078 246 L CA 2.216 56.946 54.840 -0.184 0.000 0.749 246 L CB -1.302 40.669 42.059 -0.147 0.000 0.901 246 L HN 0.290 nan 8.230 nan 0.000 0.433 247 A N -1.645 120.823 122.820 -0.587 0.000 1.902 247 A HA -0.193 4.102 4.320 -0.042 0.000 0.217 247 A C 2.477 179.905 177.584 -0.259 0.000 1.181 247 A CA 1.993 53.632 52.037 -0.663 0.000 0.623 247 A CB -0.780 17.367 19.000 -1.421 0.000 0.818 247 A HN 0.437 nan 8.150 nan 0.000 0.443 248 S N -0.014 115.594 115.700 -0.154 0.000 2.359 248 S HA -0.130 4.315 4.470 -0.042 0.000 0.224 248 S C 1.844 176.409 174.600 -0.059 0.000 1.035 248 S CA 1.540 59.712 58.200 -0.047 0.000 1.018 248 S CB -0.509 62.706 63.200 0.025 0.000 0.876 248 S HN 0.496 nan 8.310 nan 0.000 0.448 249 L N 0.945 122.127 121.223 -0.069 0.000 2.046 249 L HA -0.149 4.166 4.340 -0.042 0.000 0.208 249 L C 2.549 179.362 176.870 -0.094 0.000 1.077 249 L CA 1.223 56.016 54.840 -0.077 0.000 0.747 249 L CB -0.393 41.627 42.059 -0.064 0.000 0.896 249 L HN 0.201 nan 8.230 nan 0.000 0.432 250 K N 0.920 121.266 120.400 -0.090 0.000 2.057 250 K HA -0.144 4.151 4.320 -0.042 0.000 0.207 250 K C 1.842 178.412 176.600 -0.051 0.000 1.049 250 K CA 1.561 57.809 56.287 -0.064 0.000 0.931 250 K CB -0.366 32.097 32.500 -0.061 0.000 0.714 250 K HN 0.180 nan 8.250 nan 0.000 0.440 251 I N 1.014 121.551 120.570 -0.055 0.000 2.208 251 I HA -0.241 3.904 4.170 -0.042 0.000 0.245 251 I C 1.855 177.948 176.117 -0.039 0.000 1.097 251 I CA 1.445 62.722 61.300 -0.039 0.000 1.363 251 I CB -0.300 37.670 38.000 -0.051 0.000 1.051 251 I HN 0.245 nan 8.210 nan 0.000 0.413 252 I N -1.755 118.782 120.570 -0.056 0.000 3.861 252 I HA 0.402 4.547 4.170 -0.042 0.000 0.329 252 I C 1.174 177.228 176.117 -0.104 0.000 1.321 252 I CA 0.332 61.595 61.300 -0.062 0.000 1.126 252 I CB -0.270 37.700 38.000 -0.051 0.000 1.018 252 I HN 0.235 nan 8.210 nan 0.000 0.407 253 G N 2.605 111.347 108.800 -0.097 0.000 2.198 253 G HA2 -0.246 3.689 3.960 -0.042 0.000 0.257 253 G HA3 -0.246 3.689 3.960 -0.042 0.000 0.257 253 G C 0.419 175.219 174.900 -0.168 0.000 1.042 253 G CA -0.028 45.014 45.100 -0.096 0.000 0.791 253 G HN 0.492 nan 8.290 nan 0.000 0.502 254 R N -0.933 119.401 120.500 -0.277 0.000 2.616 254 R HA 0.261 4.576 4.340 -0.042 0.000 0.427 254 R C 1.778 177.829 176.300 -0.415 0.000 1.030 254 R CA -0.172 55.534 56.100 -0.657 0.000 1.133 254 R CB -0.266 29.410 30.300 -1.040 0.000 1.444 254 R HN 0.394 nan 8.270 nan 0.000 0.578 255 L N 2.335 123.494 121.223 -0.107 0.000 2.127 255 L HA -0.173 4.142 4.340 -0.042 0.000 0.211 255 L C 2.209 179.108 176.870 0.048 0.000 1.089 255 L CA 1.996 56.824 54.840 -0.020 0.000 0.757 255 L CB -0.442 41.627 42.059 0.017 0.000 0.899 255 L HN 0.333 nan 8.230 nan 0.000 0.434 256 H N -3.830 115.237 119.070 -0.005 0.000 2.561 256 H HA -0.161 4.372 4.556 -0.039 0.000 0.278 256 H C 1.263 176.760 175.328 0.283 0.000 1.014 256 H CA 0.729 56.840 56.048 0.104 0.000 1.211 256 H CB -0.968 28.853 29.762 0.098 0.000 1.365 256 H HN 0.422 nan 8.280 nan 0.000 0.594 257 W N 1.089 122.178 121.300 -0.351 0.000 2.937 257 W HA 0.173 4.829 4.660 -0.007 0.000 0.245 257 W C 0.489 176.951 176.519 -0.094 0.000 1.306 257 W CA -0.725 56.483 57.345 -0.229 0.000 1.470 257 W CB -0.070 29.258 29.460 -0.221 0.000 1.132 257 W HN 0.055 nan 8.180 nan 0.000 0.675 258 I N 0.946 121.598 120.570 0.137 0.000 2.499 258 I HA 0.004 4.149 4.170 -0.042 0.000 0.296 258 I C 0.380 176.537 176.117 0.066 0.000 0.992 258 I CA -1.173 60.168 61.300 0.068 0.000 1.297 258 I CB 0.741 38.765 38.000 0.039 0.000 1.410 258 I HN -0.264 nan 8.210 nan 0.000 0.507 259 D N 5.818 126.241 120.400 0.037 0.000 2.359 259 D HA 0.024 4.639 4.640 -0.042 0.000 0.250 259 D C 1.296 177.623 176.300 0.045 0.000 1.264 259 D CA -0.056 53.969 54.000 0.040 0.000 0.911 259 D CB 0.566 41.379 40.800 0.022 0.000 1.056 259 D HN 0.485 nan 8.370 nan 0.000 0.499 260 R N 3.432 123.968 120.500 0.059 0.000 2.091 260 R HA -0.162 4.153 4.340 -0.042 0.000 0.238 260 R C 1.103 177.440 176.300 0.061 0.000 1.136 260 R CA 1.198 57.334 56.100 0.060 0.000 0.959 260 R CB 0.227 30.567 30.300 0.065 0.000 0.856 260 R HN 0.350 nan 8.270 nan 0.000 0.437 261 E N 0.997 121.231 120.200 0.057 0.000 2.047 261 E HA -0.157 4.168 4.350 -0.042 0.000 0.191 261 E C 1.927 178.566 176.600 0.066 0.000 0.987 261 E CA 1.307 57.742 56.400 0.058 0.000 0.799 261 E CB -0.156 29.573 29.700 0.049 0.000 0.752 261 E HN 0.433 nan 8.360 nan 0.000 0.449 262 K N 0.388 120.824 120.400 0.059 0.000 2.097 262 K HA -0.101 4.194 4.320 -0.042 0.000 0.205 262 K C 2.183 178.843 176.600 0.099 0.000 1.050 262 K CA 0.635 56.963 56.287 0.068 0.000 0.938 262 K CB -0.193 32.332 32.500 0.041 0.000 0.718 262 K HN -0.003 nan 8.250 nan 0.000 0.442 263 L N 1.670 122.942 121.223 0.081 0.000 2.027 263 L HA -0.127 4.188 4.340 -0.042 0.000 0.206 263 L C 2.383 179.354 176.870 0.168 0.000 1.074 263 L CA 1.567 56.473 54.840 0.109 0.000 0.745 263 L CB -0.472 41.622 42.059 0.059 0.000 0.898 263 L HN 0.031 nan 8.230 nan 0.000 0.433 264 R N -0.970 119.604 120.500 0.123 0.000 2.096 264 R HA -0.179 4.136 4.340 -0.042 0.000 0.240 264 R C 2.218 178.599 176.300 0.135 0.000 1.139 264 R CA 1.912 58.085 56.100 0.122 0.000 0.952 264 R CB -0.302 30.053 30.300 0.091 0.000 0.854 264 R HN 0.452 nan 8.270 nan 0.000 0.436 265 S N 0.197 115.973 115.700 0.128 0.000 2.356 265 S HA -0.163 4.281 4.470 -0.042 0.000 0.223 265 S C 1.446 176.125 174.600 0.133 0.000 1.032 265 S CA 1.408 59.674 58.200 0.111 0.000 1.005 265 S CB -0.436 62.822 63.200 0.096 0.000 0.867 265 S HN 0.419 nan 8.310 nan 0.000 0.449 266 F N 2.195 122.174 119.950 0.048 0.000 2.095 266 F HA -0.129 4.376 4.527 -0.037 0.000 0.298 266 F C 1.885 177.735 175.800 0.083 0.000 1.104 266 F CA 1.321 59.354 58.000 0.054 0.000 1.232 266 F CB -0.369 38.659 39.000 0.047 0.000 0.987 266 F HN 0.112 nan 8.300 nan 0.000 0.475 267 I N 0.156 120.877 120.570 0.252 0.000 2.163 267 I HA -0.357 3.788 4.170 -0.042 0.000 0.243 267 I C 2.366 178.588 176.117 0.174 0.000 1.085 267 I CA 1.521 62.946 61.300 0.207 0.000 1.347 267 I CB -0.652 37.482 38.000 0.223 0.000 1.044 267 I HN 0.193 nan 8.210 nan 0.000 0.408 268 L N 0.468 121.768 121.223 0.128 0.000 2.083 268 L HA -0.200 4.115 4.340 -0.042 0.000 0.209 268 L C 2.791 179.622 176.870 -0.065 0.000 1.083 268 L CA 1.227 56.106 54.840 0.065 0.000 0.752 268 L CB -0.747 41.346 42.059 0.057 0.000 0.899 268 L HN 0.254 nan 8.230 nan 0.000 0.433 269 A N -1.073 121.683 122.820 -0.107 0.000 2.019 269 A HA -0.209 4.085 4.320 -0.042 0.000 0.219 269 A C 2.258 179.704 177.584 -0.231 0.000 1.164 269 A CA 1.634 53.567 52.037 -0.174 0.000 0.644 269 A CB -1.018 17.860 19.000 -0.202 0.000 0.805 269 A HN 0.571 nan 8.150 nan 0.000 0.449 270 C N -0.130 119.020 119.300 -0.250 0.000 2.500 270 C HA 0.071 4.506 4.460 -0.042 0.000 0.273 270 C C 1.234 176.100 174.990 -0.207 0.000 1.428 270 C CA -0.447 58.455 59.018 -0.193 0.000 1.766 270 C CB -1.566 26.119 27.740 -0.091 0.000 1.817 270 C HN 0.597 nan 8.230 nan 0.000 0.543 271 Q N 1.525 121.102 119.800 -0.370 0.000 2.392 271 Q HA 0.082 4.397 4.340 -0.042 0.000 0.262 271 Q C -0.118 175.706 176.000 -0.293 0.000 1.003 271 Q CA 0.453 55.931 55.803 -0.542 0.000 0.888 271 Q CB 0.426 28.853 28.738 -0.518 0.000 1.260 271 Q HN 0.333 nan 8.270 nan 0.000 0.435 272 D N 1.835 122.077 120.400 -0.263 0.000 2.359 272 D HA 0.029 4.644 4.640 -0.042 0.000 0.230 272 D C 0.081 176.275 176.300 -0.178 0.000 1.118 272 D CA 0.044 53.931 54.000 -0.188 0.000 0.844 272 D CB 0.903 41.598 40.800 -0.175 0.000 1.059 272 D HN 0.535 nan 8.370 nan 0.000 0.493 273 E N 2.199 122.311 120.200 -0.147 0.000 2.265 273 E HA -0.191 4.134 4.350 -0.042 0.000 0.196 273 E C 1.618 178.151 176.600 -0.112 0.000 0.996 273 E CA 1.288 57.608 56.400 -0.133 0.000 0.832 273 E CB 0.467 30.105 29.700 -0.103 0.000 0.756 273 E HN 0.720 nan 8.360 nan 0.000 0.491 274 E N 0.349 120.494 120.200 -0.093 0.000 2.057 274 E HA -0.086 4.239 4.350 -0.042 0.000 0.190 274 E C 1.979 178.543 176.600 -0.059 0.000 0.969 274 E CA 1.281 57.641 56.400 -0.066 0.000 0.812 274 E CB -0.885 28.787 29.700 -0.048 0.000 0.777 274 E HN 0.342 nan 8.360 nan 0.000 0.455 275 T N -3.521 110.992 114.554 -0.068 0.000 3.057 275 T HA 0.425 4.750 4.350 -0.042 0.000 0.254 275 T C 1.494 176.155 174.700 -0.066 0.000 1.094 275 T CA 1.085 63.162 62.100 -0.038 0.000 1.088 275 T CB -0.139 68.705 68.868 -0.040 0.000 0.934 275 T HN 1.612 nan 8.240 nan 0.000 0.497 276 G N 0.345 109.057 108.800 -0.147 0.000 2.860 276 G HA2 0.365 4.300 3.960 -0.042 0.000 0.553 276 G HA3 0.365 4.300 3.960 -0.042 0.000 0.553 276 G C 0.229 174.948 174.900 -0.301 0.000 1.439 276 G CA -0.406 44.596 45.100 -0.163 0.000 0.879 276 G HN 1.999 nan 8.290 nan 0.000 0.545 277 G N -2.072 106.727 108.800 -0.002 0.000 2.781 277 G HA2 0.365 4.300 3.960 -0.042 0.000 0.683 277 G HA3 0.365 4.300 3.960 -0.042 0.000 0.683 277 G C -0.485 174.289 174.900 -0.210 0.000 1.390 277 G CA 0.182 45.152 45.100 -0.217 0.000 0.850 277 G HN 1.768 nan 8.290 nan 0.000 0.557 278 F N 0.388 120.220 119.950 -0.197 0.000 2.522 278 F HA 0.815 5.316 4.527 -0.042 0.000 0.324 278 F C 0.893 176.640 175.800 -0.088 0.000 1.077 278 F CA 0.091 58.009 58.000 -0.136 0.000 0.944 278 F CB 2.147 41.066 39.000 -0.135 0.000 1.175 278 F HN 0.955 nan 8.300 nan 0.000 0.468 279 A N 0.940 123.795 122.820 0.059 0.000 2.313 279 A HA 0.456 4.751 4.320 -0.042 0.000 0.323 279 A C 0.689 178.181 177.584 -0.152 0.000 1.133 279 A CA -0.387 51.610 52.037 -0.068 0.000 0.847 279 A CB 0.490 19.438 19.000 -0.088 0.000 1.308 279 A HN 0.770 nan 8.150 nan 0.000 0.475 280 D N -0.053 120.090 120.400 -0.429 0.000 2.144 280 D HA -0.125 4.490 4.640 -0.042 0.000 0.199 280 D C 0.599 176.893 176.300 -0.011 0.000 0.984 280 D CA 1.472 55.265 54.000 -0.344 0.000 0.834 280 D CB -0.080 40.493 40.800 -0.379 0.000 0.955 280 D HN 0.674 nan 8.370 nan 0.000 0.465 281 R N -1.201 119.276 120.500 -0.039 0.000 2.764 281 R HA 0.591 4.906 4.340 -0.042 0.000 0.270 281 R C -3.227 173.014 176.300 -0.099 0.000 1.014 281 R CA -2.066 54.018 56.100 -0.026 0.000 0.904 281 R CB 0.439 30.794 30.300 0.092 0.000 1.236 281 R HN -0.269 nan 8.270 nan 0.000 0.466 282 P HA 0.014 nan 4.420 nan 0.000 0.264 282 P C 0.558 177.806 177.300 -0.087 0.000 1.183 282 P CA 1.752 64.761 63.100 -0.152 0.000 0.763 282 P CB 0.555 32.154 31.700 -0.167 0.000 0.807 283 G N 1.515 110.265 108.800 -0.084 0.000 2.179 283 G HA2 -0.207 3.728 3.960 -0.042 0.000 0.260 283 G HA3 -0.207 3.728 3.960 -0.042 0.000 0.260 283 G C 0.124 174.997 174.900 -0.045 0.000 0.977 283 G CA -0.037 45.029 45.100 -0.058 0.000 0.641 283 G HN 0.490 nan 8.290 nan 0.000 0.533 284 D N -0.007 120.363 120.400 -0.050 0.000 2.432 284 D HA 0.586 5.201 4.640 -0.042 0.000 0.258 284 D C 1.289 177.568 176.300 -0.036 0.000 1.146 284 D CA -0.477 53.501 54.000 -0.036 0.000 1.015 284 D CB 0.306 41.082 40.800 -0.041 0.000 1.107 284 D HN 0.215 nan 8.370 nan 0.000 0.529 285 M N 0.884 120.476 119.600 -0.012 0.000 2.227 285 M HA 0.122 4.577 4.480 -0.042 0.000 0.349 285 M C -0.139 176.167 176.300 0.011 0.000 1.443 285 M CA -0.365 54.942 55.300 0.011 0.000 1.110 285 M CB 0.722 33.353 32.600 0.051 0.000 1.773 285 M HN -0.008 nan 8.290 nan 0.000 0.463 286 V N 3.755 123.663 119.914 -0.009 0.000 3.139 286 V HA 0.017 4.112 4.120 -0.042 0.000 0.307 286 V C -0.093 176.071 176.094 0.118 0.000 1.095 286 V CA 0.547 62.833 62.300 -0.024 0.000 1.160 286 V CB 1.147 32.832 31.823 -0.229 0.000 1.003 286 V HN 1.017 nan 8.190 nan 0.000 0.489 287 D N 2.149 122.661 120.400 0.187 0.000 2.622 287 D HA 0.387 5.002 4.640 -0.042 0.000 0.255 287 D C -2.582 173.859 176.300 0.235 0.000 1.246 287 D CA -1.444 52.729 54.000 0.288 0.000 0.795 287 D CB 1.433 42.410 40.800 0.295 0.000 1.369 287 D HN 0.134 nan 8.370 nan 0.000 0.425 288 P HA -0.047 nan 4.420 nan 0.000 0.216 288 P C 1.152 178.385 177.300 -0.110 0.000 1.150 288 P CA 0.753 63.836 63.100 -0.027 0.000 0.837 288 P CB -0.024 31.518 31.700 -0.263 0.000 0.786 289 F N 0.275 120.023 119.950 -0.337 0.000 2.046 289 F HA -0.260 4.241 4.527 -0.043 0.000 0.297 289 F C 2.154 177.488 175.800 -0.777 0.000 1.123 289 F CA 1.933 59.371 58.000 -0.936 0.000 1.199 289 F CB -0.874 37.556 39.000 -0.951 0.000 0.972 289 F HN -0.005 nan 8.300 nan 0.000 0.474 290 H N -1.093 117.978 119.070 0.001 0.000 2.457 290 H HA -0.065 4.466 4.556 -0.043 0.000 0.294 290 H C 2.170 177.344 175.328 -0.256 0.000 1.064 290 H CA 1.701 57.725 56.048 -0.039 0.000 1.330 290 H CB -0.543 29.304 29.762 0.143 0.000 1.395 290 H HN 0.240 nan 8.280 nan 0.000 0.541 291 T N 1.011 115.495 114.554 -0.117 0.000 2.708 291 T HA -0.147 4.178 4.350 -0.042 0.000 0.266 291 T C 2.034 176.410 174.700 -0.540 0.000 1.037 291 T CA 1.202 63.185 62.100 -0.195 0.000 1.146 291 T CB -0.344 68.561 68.868 0.062 0.000 0.865 291 T HN 0.148 nan 8.240 nan 0.000 0.435 292 L N 0.668 121.498 121.223 -0.655 0.000 1.989 292 L HA -0.013 4.302 4.340 -0.042 0.000 0.211 292 L C 1.909 178.208 176.870 -0.950 0.000 1.071 292 L CA 1.888 56.202 54.840 -0.877 0.000 0.749 292 L CB -0.933 40.400 42.059 -1.210 0.000 0.890 292 L HN 0.144 nan 8.230 nan 0.000 0.431 293 F N 0.109 119.595 119.950 -0.774 0.000 2.259 293 F HA 0.100 4.603 4.527 -0.040 0.000 0.298 293 F C 2.466 177.943 175.800 -0.537 0.000 1.088 293 F CA 0.812 58.371 58.000 -0.734 0.000 1.358 293 F CB -1.608 36.867 39.000 -0.874 0.000 1.040 293 F HN 0.181 nan 8.300 nan 0.000 0.505 294 G N 0.599 109.069 108.800 -0.551 0.000 2.404 294 G HA2 -0.171 3.764 3.960 -0.042 0.000 0.215 294 G HA3 -0.171 3.764 3.960 -0.042 0.000 0.215 294 G C 1.772 176.252 174.900 -0.701 0.000 1.174 294 G CA 0.647 45.287 45.100 -0.766 0.000 0.780 294 G HN 0.179 nan 8.290 nan 0.000 0.537 295 I N 1.775 121.873 120.570 -0.787 0.000 2.226 295 I HA -0.133 4.012 4.170 -0.042 0.000 0.245 295 I C 3.234 179.203 176.117 -0.248 0.000 1.100 295 I CA 1.355 62.398 61.300 -0.428 0.000 1.374 295 I CB -1.108 36.673 38.000 -0.364 0.000 1.057 295 I HN 0.268 nan 8.210 nan 0.000 0.413 296 A N 0.883 123.532 122.820 -0.285 0.000 1.898 296 A HA -0.056 4.239 4.320 -0.042 0.000 0.216 296 A C 2.503 180.139 177.584 0.086 0.000 1.181 296 A CA 1.654 53.603 52.037 -0.148 0.000 0.620 296 A CB -1.289 17.470 19.000 -0.402 0.000 0.819 296 A HN 0.416 nan 8.150 nan 0.000 0.442 297 G N 0.119 108.963 108.800 0.073 0.000 2.446 297 G HA2 -0.230 3.705 3.960 -0.042 0.000 0.217 297 G HA3 -0.230 3.705 3.960 -0.042 0.000 0.217 297 G C 1.547 176.476 174.900 0.048 0.000 1.168 297 G CA 1.150 46.303 45.100 0.089 0.000 0.771 297 G HN 0.439 nan 8.290 nan 0.000 0.551 298 L N 0.545 121.770 121.223 0.003 0.000 2.079 298 L HA -0.106 4.209 4.340 -0.042 0.000 0.210 298 L C 3.111 180.004 176.870 0.039 0.000 1.081 298 L CA 1.294 56.150 54.840 0.027 0.000 0.752 298 L CB -0.447 41.626 42.059 0.023 0.000 0.896 298 L HN 0.363 nan 8.230 nan 0.000 0.433 299 S N 0.201 115.921 115.700 0.033 0.000 2.356 299 S HA -0.148 4.297 4.470 -0.042 0.000 0.223 299 S C 2.025 176.668 174.600 0.072 0.000 1.032 299 S CA 1.126 59.356 58.200 0.049 0.000 1.005 299 S CB -0.230 62.996 63.200 0.043 0.000 0.867 299 S HN 0.308 nan 8.310 nan 0.000 0.449 300 L N 0.984 122.267 121.223 0.100 0.000 2.129 300 L HA -0.110 4.205 4.340 -0.042 0.000 0.212 300 L C 2.141 179.044 176.870 0.055 0.000 1.087 300 L CA 1.109 55.998 54.840 0.082 0.000 0.757 300 L CB -0.486 41.615 42.059 0.069 0.000 0.896 300 L HN 0.379 nan 8.230 nan 0.000 0.434 301 L N -0.623 120.632 121.223 0.054 0.000 2.552 301 L HA 0.068 4.382 4.340 -0.042 0.000 0.227 301 L C 1.227 178.127 176.870 0.051 0.000 1.146 301 L CA 0.599 55.470 54.840 0.051 0.000 0.858 301 L CB -0.390 41.702 42.059 0.055 0.000 0.969 301 L HN 0.502 nan 8.230 nan 0.000 0.451 302 G N 0.733 109.563 108.800 0.050 0.000 2.215 302 G HA2 -0.231 3.704 3.960 -0.042 0.000 0.198 302 G HA3 -0.231 3.704 3.960 -0.042 0.000 0.198 302 G C -0.105 174.822 174.900 0.044 0.000 1.047 302 G CA -0.400 44.728 45.100 0.046 0.000 0.747 302 G HN 0.273 nan 8.290 nan 0.000 0.495 303 E N 0.397 120.624 120.200 0.046 0.000 2.299 303 E HA 0.544 4.869 4.350 -0.042 0.000 0.272 303 E C 1.573 178.198 176.600 0.042 0.000 1.043 303 E CA 1.147 57.575 56.400 0.047 0.000 0.895 303 E CB 0.416 30.147 29.700 0.052 0.000 1.011 303 E HN 0.677 nan 8.360 nan 0.000 0.432 304 E N 3.903 124.127 120.200 0.040 0.000 2.118 304 E HA -0.268 4.057 4.350 -0.042 0.000 0.195 304 E C 1.373 177.995 176.600 0.036 0.000 0.992 304 E CA 1.982 58.403 56.400 0.036 0.000 0.804 304 E CB -0.621 29.098 29.700 0.033 0.000 0.741 304 E HN 0.762 nan 8.360 nan 0.000 0.458 305 Q N -1.111 118.714 119.800 0.041 0.000 2.444 305 Q HA 0.292 4.607 4.340 -0.042 0.000 0.206 305 Q C 0.101 176.125 176.000 0.041 0.000 0.948 305 Q CA -0.027 55.801 55.803 0.042 0.000 0.946 305 Q CB 0.285 29.052 28.738 0.049 0.000 1.027 305 Q HN 0.551 nan 8.270 nan 0.000 0.513 306 I N 0.877 121.469 120.570 0.036 0.000 2.474 306 I HA 0.223 4.368 4.170 -0.042 0.000 0.294 306 I C -0.170 175.961 176.117 0.023 0.000 1.005 306 I CA -0.972 60.343 61.300 0.026 0.000 1.113 306 I CB 1.774 39.784 38.000 0.018 0.000 1.289 306 I HN -0.166 nan 8.210 nan 0.000 0.436 307 K N 5.328 125.738 120.400 0.016 0.000 2.414 307 K HA 0.176 4.471 4.320 -0.042 0.000 0.272 307 K C -2.349 174.268 176.600 0.028 0.000 0.993 307 K CA -1.299 55.000 56.287 0.021 0.000 0.964 307 K CB -0.044 32.464 32.500 0.014 0.000 0.925 307 K HN 0.223 nan 8.250 nan 0.000 0.487 308 P HA -0.055 nan 4.420 nan 0.000 0.265 308 P C -0.750 176.592 177.300 0.070 0.000 1.193 308 P CA -0.082 63.051 63.100 0.057 0.000 0.765 308 P CB 0.625 32.358 31.700 0.056 0.000 0.823 309 V N 2.994 122.970 119.914 0.103 0.000 2.513 309 V HA 0.367 4.462 4.120 -0.042 0.000 0.299 309 V C 0.036 176.263 176.094 0.222 0.000 1.035 309 V CA -0.655 61.728 62.300 0.138 0.000 0.889 309 V CB 1.831 33.732 31.823 0.130 0.000 0.988 309 V HN 0.601 nan 8.190 nan 0.000 0.440 310 S N 8.082 123.937 115.700 0.257 0.000 2.498 310 S HA 0.306 4.751 4.470 -0.042 0.000 0.281 310 S C -1.209 173.672 174.600 0.468 0.000 1.265 310 S CA -0.599 57.798 58.200 0.328 0.000 1.071 310 S CB 1.116 64.550 63.200 0.389 0.000 0.894 310 S HN 0.776 nan 8.310 nan 0.000 0.491 311 P HA -0.030 nan 4.420 nan 0.000 0.226 311 P C 1.308 178.821 177.300 0.355 0.000 1.153 311 P CA 0.528 63.785 63.100 0.262 0.000 0.777 311 P CB 0.038 31.767 31.700 0.047 0.000 0.794 312 V N -1.365 118.743 119.914 0.323 0.000 2.331 312 V HA -0.049 4.045 4.120 -0.042 0.000 0.242 312 V C 2.076 178.360 176.094 0.316 0.000 1.034 312 V CA 1.590 63.995 62.300 0.174 0.000 1.027 312 V CB -1.149 30.620 31.823 -0.091 0.000 0.667 312 V HN -0.070 nan 8.190 nan 0.000 0.457 313 F N -1.207 119.037 119.950 0.490 0.000 2.749 313 F HA 0.306 4.809 4.527 -0.041 0.000 0.300 313 F C 1.378 177.450 175.800 0.454 0.000 1.103 313 F CA 0.106 58.380 58.000 0.457 0.000 1.342 313 F CB -0.117 39.036 39.000 0.256 0.000 1.098 313 F HN 0.153 nan 8.300 nan 0.000 0.586 314 C N 2.434 122.093 119.300 0.599 0.000 3.563 314 C HA -0.231 4.204 4.460 -0.042 0.000 0.284 314 C C -0.065 175.025 174.990 0.166 0.000 1.356 314 C CA 0.175 59.282 59.018 0.148 0.000 2.166 314 C CB -2.381 25.260 27.740 -0.166 0.000 1.399 314 C HN 0.431 nan 8.230 nan 0.000 0.583 315 M N 1.353 121.075 119.600 0.204 0.000 2.575 315 M HA 0.470 4.925 4.480 -0.042 0.000 0.284 315 M C -2.479 173.874 176.300 0.087 0.000 1.253 315 M CA -1.749 53.629 55.300 0.129 0.000 0.861 315 M CB 1.909 34.611 32.600 0.170 0.000 1.733 315 M HN -0.128 nan 8.290 nan 0.000 0.462 316 P HA -0.046 nan 4.420 nan 0.000 0.262 316 P C 0.067 177.401 177.300 0.056 0.000 1.182 316 P CA 0.346 63.466 63.100 0.033 0.000 0.761 316 P CB 0.417 32.120 31.700 0.005 0.000 0.795 317 E N 3.344 123.587 120.200 0.072 0.000 2.171 317 E HA -0.242 4.083 4.350 -0.042 0.000 0.197 317 E C 1.574 178.201 176.600 0.045 0.000 0.997 317 E CA 1.514 57.959 56.400 0.075 0.000 0.810 317 E CB -0.050 29.698 29.700 0.080 0.000 0.738 317 E HN 0.698 nan 8.360 nan 0.000 0.467 318 E N 0.482 120.702 120.200 0.033 0.000 2.204 318 E HA -0.118 4.207 4.350 -0.042 0.000 0.195 318 E C 2.093 178.700 176.600 0.012 0.000 0.990 318 E CA 1.153 57.566 56.400 0.022 0.000 0.821 318 E CB -0.267 29.446 29.700 0.021 0.000 0.750 318 E HN 0.009 nan 8.360 nan 0.000 0.477 319 V N 1.379 121.297 119.914 0.007 0.000 2.307 319 V HA -0.219 3.875 4.120 -0.042 0.000 0.245 319 V C 2.402 178.476 176.094 -0.033 0.000 1.045 319 V CA 1.515 63.809 62.300 -0.011 0.000 1.024 319 V CB -0.423 31.390 31.823 -0.016 0.000 0.651 319 V HN 0.247 nan 8.190 nan 0.000 0.449 320 L N -0.383 120.818 121.223 -0.036 0.000 2.156 320 L HA -0.180 4.135 4.340 -0.042 0.000 0.208 320 L C 2.589 179.435 176.870 -0.039 0.000 1.095 320 L CA 1.567 56.361 54.840 -0.078 0.000 0.770 320 L CB -0.568 41.457 42.059 -0.057 0.000 0.914 320 L HN 0.366 nan 8.230 nan 0.000 0.439 321 Q N 0.217 120.014 119.800 -0.005 0.000 2.084 321 Q HA -0.259 4.056 4.340 -0.042 0.000 0.202 321 Q C 2.461 178.458 176.000 -0.005 0.000 0.978 321 Q CA 1.521 57.327 55.803 0.004 0.000 0.844 321 Q CB -0.077 28.670 28.738 0.016 0.000 0.898 321 Q HN 0.278 nan 8.270 nan 0.000 0.426 322 R N 0.236 120.732 120.500 -0.007 0.000 2.091 322 R HA -0.136 4.179 4.340 -0.042 0.000 0.238 322 R C 1.936 178.227 176.300 -0.015 0.000 1.136 322 R CA 1.875 57.971 56.100 -0.006 0.000 0.959 322 R CB -0.277 30.023 30.300 -0.001 0.000 0.856 322 R HN 0.401 nan 8.270 nan 0.000 0.437 323 V N -1.418 118.475 119.914 -0.035 0.000 3.623 323 V HA 0.102 4.196 4.120 -0.042 0.000 0.271 323 V C 0.313 176.380 176.094 -0.045 0.000 1.248 323 V CA 0.751 63.024 62.300 -0.046 0.000 1.156 323 V CB -0.961 30.814 31.823 -0.080 0.000 0.870 323 V HN 0.474 nan 8.190 nan 0.000 0.453 324 N N -0.445 118.236 118.700 -0.032 0.000 2.740 324 N HA -0.193 4.522 4.740 -0.042 0.000 0.248 324 N C -0.497 175.001 175.510 -0.020 0.000 1.062 324 N CA 0.948 53.988 53.050 -0.017 0.000 0.704 324 N CB -1.230 37.252 38.487 -0.008 0.000 0.968 324 N HN 0.818 nan 8.380 nan 0.000 0.547 325 V N 0.712 120.601 119.914 -0.042 0.000 2.340 325 V HA 0.473 4.568 4.120 -0.042 0.000 0.277 325 V C -0.808 175.307 176.094 0.035 0.000 1.017 325 V CA -0.235 62.048 62.300 -0.028 0.000 0.820 325 V CB 1.172 32.923 31.823 -0.120 0.000 1.028 325 V HN 0.258 nan 8.190 nan 0.000 0.436 326 Q N 6.601 126.453 119.800 0.087 0.000 2.891 326 Q HA 0.417 4.732 4.340 -0.042 0.000 0.242 326 Q C -2.615 173.460 176.000 0.124 0.000 0.959 326 Q CA -1.583 54.297 55.803 0.127 0.000 0.707 326 Q CB 1.806 30.593 28.738 0.082 0.000 1.283 326 Q HN 0.619 nan 8.270 nan 0.000 0.480 327 P HA -0.042 nan 4.420 nan 0.000 0.265 327 P C -0.459 176.887 177.300 0.076 0.000 1.193 327 P CA 0.079 63.242 63.100 0.104 0.000 0.765 327 P CB 0.660 32.418 31.700 0.096 0.000 0.823 328 E N 1.573 121.805 120.200 0.053 0.000 2.414 328 E HA 0.117 4.442 4.350 -0.042 0.000 0.263 328 E C -0.003 176.619 176.600 0.037 0.000 1.000 328 E CA -0.074 56.351 56.400 0.043 0.000 0.914 328 E CB 0.308 30.029 29.700 0.036 0.000 0.948 328 E HN 0.351 nan 8.360 nan 0.000 0.444 329 L N 1.767 123.009 121.223 0.032 0.000 2.376 329 L HA 0.398 4.712 4.340 -0.042 0.000 0.267 329 L C -0.034 176.845 176.870 0.015 0.000 1.035 329 L CA -1.301 53.551 54.840 0.020 0.000 0.800 329 L CB 0.764 42.833 42.059 0.017 0.000 1.290 329 L HN 0.254 nan 8.230 nan 0.000 0.462 330 V N 0.719 120.636 119.914 0.004 0.000 2.572 330 V HA 0.041 4.136 4.120 -0.042 0.000 0.291 330 V C 0.663 176.753 176.094 -0.007 0.000 1.039 330 V CA 0.018 62.320 62.300 0.002 0.000 1.055 330 V CB 0.962 32.779 31.823 -0.009 0.000 0.969 330 V HN 0.789 nan 8.190 nan 0.000 0.482 331 S N 0.000 115.699 115.700 -0.001 0.000 2.498 331 S HA 0.000 4.445 4.470 -0.042 0.000 0.327 331 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 331 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517