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 2r64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N -0.177 120.005 120.200 -0.030 0.000 2.502 2 E HA 0.075 4.423 4.350 -0.004 0.000 0.194 2 E C 0.209 176.742 176.600 -0.111 0.000 1.062 2 E CA 0.907 57.276 56.400 -0.053 0.000 0.867 2 E CB -0.730 28.944 29.700 -0.044 0.000 0.888 2 E HN 0.722 nan 8.360 nan 0.000 0.510 3 N N -0.022 118.555 118.700 -0.204 0.000 2.515 3 N HA 0.065 4.803 4.740 -0.004 0.000 0.185 3 N C -0.657 174.494 175.510 -0.598 0.000 1.109 3 N CA 0.343 53.151 53.050 -0.404 0.000 0.903 3 N CB -0.053 38.104 38.487 -0.550 0.000 0.969 3 N HN 0.044 nan 8.380 nan 0.000 0.450 4 F N 0.258 120.141 119.950 -0.111 0.000 2.450 4 F HA 0.411 4.936 4.527 -0.003 0.000 0.332 4 F C 0.329 176.057 175.800 -0.120 0.000 1.093 4 F CA -1.064 56.864 58.000 -0.120 0.000 1.003 4 F CB 1.559 40.464 39.000 -0.159 0.000 1.151 4 F HN -0.226 nan 8.300 nan 0.000 0.474 5 Q N 3.317 123.179 119.800 0.104 0.000 2.456 5 Q HA 0.276 4.614 4.340 -0.004 0.000 0.252 5 Q C -1.071 174.936 176.000 0.012 0.000 1.042 5 Q CA -0.573 55.241 55.803 0.019 0.000 0.766 5 Q CB 0.704 29.439 28.738 -0.005 0.000 1.196 5 Q HN 0.438 nan 8.270 nan 0.000 0.504 6 K N 2.427 122.800 120.400 -0.045 0.000 2.453 6 K HA 0.011 4.329 4.320 -0.004 0.000 0.280 6 K C 0.316 176.914 176.600 -0.003 0.000 1.045 6 K CA -0.001 56.244 56.287 -0.070 0.000 1.059 6 K CB 0.859 33.216 32.500 -0.239 0.000 0.901 6 K HN 0.426 nan 8.250 nan 0.000 0.475 7 V N 2.494 122.426 119.914 0.031 0.000 2.825 7 V HA -0.072 4.046 4.120 -0.004 0.000 0.246 7 V C 0.375 176.507 176.094 0.064 0.000 1.068 7 V CA 1.046 63.359 62.300 0.021 0.000 1.088 7 V CB -0.658 31.146 31.823 -0.031 0.000 0.733 7 V HN 1.026 nan 8.190 nan 0.000 0.468 8 E N -1.000 119.285 120.200 0.142 0.000 2.369 8 E HA 0.167 4.515 4.350 -0.004 0.000 0.279 8 E C -1.010 175.719 176.600 0.215 0.000 1.179 8 E CA -0.856 55.646 56.400 0.170 0.000 0.919 8 E CB 0.829 30.580 29.700 0.085 0.000 1.253 8 E HN 0.029 nan 8.360 nan 0.000 0.421 9 K N 1.979 122.423 120.400 0.073 0.000 2.292 9 K HA 0.175 4.493 4.320 -0.004 0.000 0.290 9 K C 0.739 177.257 176.600 -0.138 0.000 1.083 9 K CA -0.497 55.640 56.287 -0.250 0.000 0.918 9 K CB 0.371 32.689 32.500 -0.303 0.000 1.089 9 K HN 0.441 nan 8.250 nan 0.000 0.473 10 I N 2.630 123.132 120.570 -0.115 0.000 2.142 10 I HA -0.055 4.113 4.170 -0.004 0.000 0.240 10 I C 1.272 177.348 176.117 -0.069 0.000 1.078 10 I CA 1.447 62.733 61.300 -0.023 0.000 1.343 10 I CB -1.181 36.839 38.000 0.034 0.000 1.046 10 I HN 0.882 nan 8.210 nan 0.000 0.405 11 G N 0.093 108.816 108.800 -0.128 0.000 2.325 11 G HA2 0.096 4.054 3.960 -0.004 0.000 0.297 11 G HA3 0.096 4.054 3.960 -0.004 0.000 0.297 11 G C -1.110 173.718 174.900 -0.119 0.000 1.448 11 G CA -0.742 44.291 45.100 -0.112 0.000 0.838 11 G HN -0.035 nan 8.290 nan 0.000 0.579 12 E N 0.714 120.855 120.200 -0.098 0.000 2.081 12 E HA 0.356 4.703 4.350 -0.004 0.000 0.270 12 E C 1.152 177.706 176.600 -0.077 0.000 1.180 12 E CA 0.431 56.779 56.400 -0.085 0.000 0.926 12 E CB 0.707 30.362 29.700 -0.075 0.000 1.035 12 E HN 0.788 nan 8.360 nan 0.000 0.418 13 G N 1.830 110.595 108.800 -0.059 0.000 2.611 13 G HA2 0.058 4.016 3.960 -0.004 0.000 0.273 13 G HA3 0.058 4.016 3.960 -0.004 0.000 0.273 13 G C 1.174 176.012 174.900 -0.103 0.000 1.305 13 G CA 0.218 45.290 45.100 -0.047 0.000 1.010 13 G HN 0.458 nan 8.290 nan 0.000 0.509 14 T N -3.125 111.326 114.554 -0.171 0.000 2.942 14 T HA -0.061 4.287 4.350 -0.004 0.000 0.265 14 T C 1.481 175.849 174.700 -0.553 0.000 1.062 14 T CA 1.253 63.112 62.100 -0.402 0.000 1.139 14 T CB -0.218 68.296 68.868 -0.590 0.000 0.883 14 T HN 0.424 nan 8.240 nan 0.000 0.468 15 Y N 1.485 121.766 120.300 -0.031 0.000 2.467 15 Y HA 0.601 5.149 4.550 -0.003 0.000 0.250 15 Y C 1.411 177.241 175.900 -0.118 0.000 1.155 15 Y CA -0.430 57.609 58.100 -0.102 0.000 1.249 15 Y CB 0.763 39.131 38.460 -0.154 0.000 1.146 15 Y HN 0.600 nan 8.280 nan 0.000 0.524 16 G N -0.643 108.172 108.800 0.026 0.000 2.345 16 G HA2 0.232 4.190 3.960 -0.004 0.000 0.285 16 G HA3 0.232 4.190 3.960 -0.004 0.000 0.285 16 G C -1.908 173.003 174.900 0.019 0.000 1.297 16 G CA -0.585 44.525 45.100 0.015 0.000 0.875 16 G HN -0.084 nan 8.290 nan 0.000 0.506 17 V N -0.323 119.614 119.914 0.039 0.000 2.686 17 V HA 0.695 4.813 4.120 -0.004 0.000 0.295 17 V C -0.162 175.946 176.094 0.023 0.000 1.057 17 V CA -0.428 61.863 62.300 -0.015 0.000 1.012 17 V CB 1.390 33.197 31.823 -0.026 0.000 1.006 17 V HN 0.914 nan 8.190 nan 0.000 0.477 18 V N 7.310 127.172 119.914 -0.086 0.000 2.409 18 V HA 0.485 4.603 4.120 -0.004 0.000 0.291 18 V C -0.962 175.074 176.094 -0.097 0.000 1.020 18 V CA -0.579 61.728 62.300 0.011 0.000 0.848 18 V CB 1.235 33.082 31.823 0.040 0.000 0.990 18 V HN 0.840 nan 8.190 nan 0.000 0.430 19 Y N 2.483 122.821 120.300 0.065 0.000 2.487 19 Y HA 0.507 5.055 4.550 -0.003 0.000 0.337 19 Y C 0.395 176.323 175.900 0.047 0.000 1.076 19 Y CA -0.737 57.390 58.100 0.044 0.000 1.115 19 Y CB 1.745 40.213 38.460 0.013 0.000 1.235 19 Y HN 0.488 nan 8.280 nan 0.000 0.468 20 K N 1.943 122.463 120.400 0.200 0.000 2.234 20 K HA 0.779 5.097 4.320 -0.004 0.000 0.282 20 K C -1.207 175.406 176.600 0.021 0.000 1.039 20 K CA -0.252 56.065 56.287 0.051 0.000 0.928 20 K CB 0.509 32.960 32.500 -0.082 0.000 1.039 20 K HN 0.791 nan 8.250 nan 0.000 0.470 21 A N 3.820 126.625 122.820 -0.025 0.000 2.556 21 A HA 0.564 4.881 4.320 -0.004 0.000 0.294 21 A C -1.452 176.163 177.584 0.052 0.000 1.091 21 A CA -0.978 51.069 52.037 0.018 0.000 0.704 21 A CB 1.418 20.425 19.000 0.011 0.000 1.300 21 A HN 0.875 nan 8.150 nan 0.000 0.406 22 R N 1.548 122.106 120.500 0.096 0.000 2.437 22 R HA 0.357 4.695 4.340 -0.004 0.000 0.310 22 R C -0.903 175.460 176.300 0.105 0.000 0.955 22 R CA -0.541 55.604 56.100 0.076 0.000 0.851 22 R CB 0.975 31.277 30.300 0.003 0.000 1.161 22 R HN 0.699 nan 8.270 nan 0.000 0.446 23 N N 3.922 122.661 118.700 0.063 0.000 2.406 23 N HA -0.011 4.727 4.740 -0.004 0.000 0.265 23 N C -0.044 175.360 175.510 -0.177 0.000 1.203 23 N CA 0.329 53.262 53.050 -0.194 0.000 0.945 23 N CB 0.935 39.334 38.487 -0.148 0.000 1.165 23 N HN 0.710 nan 8.380 nan 0.000 0.485 24 K N 2.323 122.592 120.400 -0.219 0.000 2.160 24 K HA -0.200 4.118 4.320 -0.004 0.000 0.206 24 K C 1.453 177.974 176.600 -0.132 0.000 1.047 24 K CA 1.032 57.233 56.287 -0.145 0.000 0.930 24 K CB 0.095 32.508 32.500 -0.144 0.000 0.720 24 K HN 0.407 nan 8.250 nan 0.000 0.450 25 L N 0.828 121.947 121.223 -0.173 0.000 2.004 25 L HA -0.122 4.216 4.340 -0.004 0.000 0.205 25 L C 2.393 179.208 176.870 -0.091 0.000 1.089 25 L CA 2.251 57.015 54.840 -0.127 0.000 0.756 25 L CB -1.085 40.886 42.059 -0.146 0.000 0.900 25 L HN 0.254 nan 8.230 nan 0.000 0.440 26 T N -2.992 111.508 114.554 -0.091 0.000 3.035 26 T HA 0.140 4.488 4.350 -0.004 0.000 0.268 26 T C 1.570 176.250 174.700 -0.034 0.000 1.109 26 T CA 0.719 62.789 62.100 -0.050 0.000 1.119 26 T CB -0.645 68.203 68.868 -0.032 0.000 0.900 26 T HN 0.813 nan 8.240 nan 0.000 0.503 27 G N 2.087 110.860 108.800 -0.045 0.000 2.189 27 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.267 27 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.267 27 G C -0.054 174.843 174.900 -0.005 0.000 0.975 27 G CA 0.423 45.507 45.100 -0.027 0.000 0.644 27 G HN 1.094 nan 8.290 nan 0.000 0.537 28 E N 0.305 120.510 120.200 0.010 0.000 2.413 28 E HA 0.423 4.771 4.350 -0.004 0.000 0.263 28 E C -0.078 176.552 176.600 0.050 0.000 1.015 28 E CA -0.528 55.894 56.400 0.037 0.000 0.916 28 E CB 1.409 31.143 29.700 0.057 0.000 0.947 28 E HN 0.182 nan 8.360 nan 0.000 0.440 29 V N 4.376 124.306 119.914 0.028 0.000 2.432 29 V HA 0.316 4.434 4.120 -0.004 0.000 0.275 29 V C 0.416 176.525 176.094 0.025 0.000 1.043 29 V CA -0.281 61.999 62.300 -0.034 0.000 0.925 29 V CB 0.808 32.541 31.823 -0.150 0.000 0.985 29 V HN 0.660 nan 8.190 nan 0.000 0.466 30 V N 2.470 122.405 119.914 0.035 0.000 3.156 30 V HA 1.040 5.157 4.120 -0.004 0.000 0.310 30 V C -0.307 175.869 176.094 0.138 0.000 1.234 30 V CA -0.957 61.418 62.300 0.124 0.000 1.065 30 V CB 2.061 33.952 31.823 0.112 0.000 1.088 30 V HN 0.995 nan 8.190 nan 0.000 0.451 31 A N 1.442 124.398 122.820 0.227 0.000 2.303 31 A HA 0.861 5.179 4.320 -0.004 0.000 0.320 31 A C -1.081 176.603 177.584 0.167 0.000 1.192 31 A CA -0.493 51.703 52.037 0.264 0.000 0.821 31 A CB 0.942 20.142 19.000 0.334 0.000 1.188 31 A HN 1.005 nan 8.150 nan 0.000 0.492 32 L N 2.136 123.428 121.223 0.115 0.000 2.296 32 L HA 0.474 4.812 4.340 -0.004 0.000 0.286 32 L C 0.192 177.180 176.870 0.196 0.000 1.023 32 L CA 0.045 54.910 54.840 0.041 0.000 0.812 32 L CB 1.471 43.479 42.059 -0.085 0.000 1.223 32 L HN 0.707 nan 8.230 nan 0.000 0.421 33 K N 4.477 125.006 120.400 0.215 0.000 2.367 33 K HA 0.302 4.620 4.320 -0.004 0.000 0.263 33 K C -0.615 176.121 176.600 0.226 0.000 1.000 33 K CA -0.655 55.784 56.287 0.253 0.000 0.891 33 K CB 0.777 33.491 32.500 0.357 0.000 1.117 33 K HN 0.429 nan 8.250 nan 0.000 0.443 34 K N 7.204 127.744 120.400 0.233 0.000 2.250 34 K HA 0.158 4.476 4.320 -0.004 0.000 0.280 34 K C 0.021 176.621 176.600 -0.001 0.000 1.098 34 K CA -0.587 55.796 56.287 0.159 0.000 0.916 34 K CB 0.339 33.002 32.500 0.271 0.000 1.209 34 K HN 0.504 nan 8.250 nan 0.000 0.461 45 P HA 0.078 nan 4.420 nan 0.000 0.258 45 P C 1.192 178.517 177.300 0.042 0.000 1.172 45 P CA 1.067 64.197 63.100 0.050 0.000 0.762 45 P CB 1.134 32.867 31.700 0.056 0.000 0.764 46 S N 1.581 117.311 115.700 0.049 0.000 2.442 46 S HA -0.178 4.290 4.470 -0.004 0.000 0.236 46 S C 1.859 176.471 174.600 0.020 0.000 1.007 46 S CA 1.589 59.816 58.200 0.046 0.000 0.965 46 S CB -1.031 62.197 63.200 0.048 0.000 0.773 46 S HN 0.603 nan 8.310 nan 0.000 0.504 47 T N 1.480 116.041 114.554 0.013 0.000 2.777 47 T HA 0.048 4.396 4.350 -0.004 0.000 0.266 47 T C 1.948 176.627 174.700 -0.034 0.000 1.040 47 T CA 1.553 63.649 62.100 -0.006 0.000 1.141 47 T CB -0.877 67.990 68.868 -0.002 0.000 0.868 47 T HN 0.619 nan 8.240 nan 0.000 0.444 48 A N 1.770 124.571 122.820 -0.031 0.000 1.902 48 A HA 0.044 4.362 4.320 -0.004 0.000 0.217 48 A C 2.293 179.829 177.584 -0.081 0.000 1.181 48 A CA 1.390 53.373 52.037 -0.091 0.000 0.623 48 A CB -0.660 18.359 19.000 0.032 0.000 0.818 48 A HN 0.556 nan 8.150 nan 0.000 0.443 49 I N -0.023 120.530 120.570 -0.029 0.000 2.163 49 I HA -0.249 3.919 4.170 -0.004 0.000 0.243 49 I C 2.523 178.630 176.117 -0.018 0.000 1.085 49 I CA 1.645 62.935 61.300 -0.017 0.000 1.347 49 I CB -1.283 36.730 38.000 0.022 0.000 1.044 49 I HN 0.390 nan 8.210 nan 0.000 0.408 50 R N 0.197 120.687 120.500 -0.018 0.000 2.148 50 R HA -0.158 4.180 4.340 -0.004 0.000 0.223 50 R C 2.124 178.403 176.300 -0.035 0.000 1.088 50 R CA 0.832 56.922 56.100 -0.016 0.000 0.985 50 R CB -0.173 30.122 30.300 -0.009 0.000 0.880 50 R HN 0.274 nan 8.270 nan 0.000 0.451 51 E N 1.721 121.882 120.200 -0.066 0.000 2.072 51 E HA -0.128 4.220 4.350 -0.004 0.000 0.191 51 E C 1.803 178.344 176.600 -0.098 0.000 0.985 51 E CA 1.101 57.445 56.400 -0.094 0.000 0.801 51 E CB -0.054 29.553 29.700 -0.156 0.000 0.750 51 E HN 0.487 nan 8.360 nan 0.000 0.452 52 I N -2.401 118.104 120.570 -0.109 0.000 3.059 52 I HA 0.086 4.254 4.170 -0.004 0.000 0.270 52 I C 1.821 177.919 176.117 -0.032 0.000 1.238 52 I CA 0.551 61.804 61.300 -0.078 0.000 1.478 52 I CB 0.004 37.960 38.000 -0.074 0.000 1.097 52 I HN -0.130 nan 8.210 nan 0.000 0.455 53 S N 1.718 117.403 115.700 -0.025 0.000 2.428 53 S HA 0.134 4.602 4.470 -0.004 0.000 0.230 53 S C 1.944 176.542 174.600 -0.003 0.000 1.014 53 S CA 0.976 59.172 58.200 -0.007 0.000 0.957 53 S CB -0.261 62.940 63.200 0.000 0.000 0.784 53 S HN 0.454 nan 8.310 nan 0.000 0.499 54 L N 0.905 122.123 121.223 -0.009 0.000 2.217 54 L HA 0.037 4.375 4.340 -0.004 0.000 0.211 54 L C 1.837 178.709 176.870 0.002 0.000 1.107 54 L CA 0.726 55.564 54.840 -0.003 0.000 0.783 54 L CB -0.498 41.556 42.059 -0.008 0.000 0.919 54 L HN 0.294 nan 8.230 nan 0.000 0.442 55 L N -0.490 120.737 121.223 0.006 0.000 2.291 55 L HA -0.119 4.219 4.340 -0.004 0.000 0.214 55 L C 2.431 179.327 176.870 0.043 0.000 1.120 55 L CA 0.816 55.676 54.840 0.033 0.000 0.799 55 L CB -0.506 41.587 42.059 0.056 0.000 0.925 55 L HN 0.226 nan 8.230 nan 0.000 0.446 56 K N 0.209 120.624 120.400 0.026 0.000 2.209 56 K HA -0.134 4.183 4.320 -0.004 0.000 0.204 56 K C 1.733 178.350 176.600 0.028 0.000 1.048 56 K CA 0.917 57.218 56.287 0.024 0.000 0.940 56 K CB 0.045 32.551 32.500 0.010 0.000 0.729 56 K HN 0.335 nan 8.250 nan 0.000 0.451 57 E N 0.593 120.807 120.200 0.023 0.000 2.299 57 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 57 E C 0.665 177.286 176.600 0.036 0.000 0.998 57 E CA 0.198 56.614 56.400 0.025 0.000 0.851 57 E CB -0.103 29.608 29.700 0.019 0.000 0.795 57 E HN 0.093 nan 8.360 nan 0.000 0.492 58 L N 2.961 124.205 121.223 0.035 0.000 2.382 58 L HA 0.067 4.405 4.340 -0.004 0.000 0.259 58 L C -0.683 176.263 176.870 0.126 0.000 1.291 58 L CA 0.323 55.219 54.840 0.092 0.000 1.176 58 L CB -0.964 41.109 42.059 0.024 0.000 1.373 58 L HN -0.128 nan 8.230 nan 0.000 0.426 59 N N 2.051 120.793 118.700 0.069 0.000 2.421 59 N HA 0.461 5.199 4.740 -0.004 0.000 0.285 59 N C -1.176 174.125 175.510 -0.349 0.000 1.027 59 N CA -0.668 52.334 53.050 -0.079 0.000 0.918 59 N CB 0.931 39.386 38.487 -0.053 0.000 1.152 59 N HN 0.461 nan 8.380 nan 0.000 0.485 60 H N 1.241 120.043 119.070 -0.447 0.000 3.079 60 H HA 0.207 4.761 4.556 -0.004 0.000 0.356 60 H C -2.183 172.964 175.328 -0.301 0.000 1.221 60 H CA -1.435 54.261 56.048 -0.587 0.000 1.185 60 H CB 2.013 31.242 29.762 -0.888 0.000 1.882 60 H HN 0.303 nan 8.280 nan 0.000 0.543 61 P HA -0.075 nan 4.420 nan 0.000 0.225 61 P C -0.187 177.065 177.300 -0.080 0.000 1.148 61 P CA 1.134 64.075 63.100 -0.264 0.000 0.779 61 P CB 0.327 31.833 31.700 -0.323 0.000 0.780 62 N N -0.804 117.977 118.700 0.135 0.000 2.235 62 N HA 0.229 4.966 4.740 -0.004 0.000 0.209 62 N C 0.075 175.621 175.510 0.059 0.000 1.122 62 N CA -0.084 53.041 53.050 0.125 0.000 0.845 62 N CB 0.263 38.838 38.487 0.146 0.000 1.004 62 N HN 0.157 nan 8.380 nan 0.000 0.499 63 I N 0.905 121.502 120.570 0.044 0.000 2.436 63 I HA 0.220 4.388 4.170 -0.004 0.000 0.289 63 I C -0.293 175.844 176.117 0.033 0.000 1.010 63 I CA -1.074 60.238 61.300 0.020 0.000 1.098 63 I CB 2.299 40.277 38.000 -0.037 0.000 1.266 63 I HN -0.241 nan 8.210 nan 0.000 0.434 64 V N 6.806 126.745 119.914 0.041 0.000 2.475 64 V HA -0.072 4.045 4.120 -0.004 0.000 0.292 64 V C 0.777 176.957 176.094 0.143 0.000 1.003 64 V CA 0.147 62.474 62.300 0.046 0.000 1.120 64 V CB 0.104 31.901 31.823 -0.043 0.000 0.937 64 V HN 0.663 nan 8.190 nan 0.000 0.476 65 K N 4.687 125.170 120.400 0.139 0.000 2.451 65 K HA 0.108 4.426 4.320 -0.004 0.000 0.280 65 K C -0.412 176.357 176.600 0.281 0.000 1.020 65 K CA -0.592 55.790 56.287 0.159 0.000 1.008 65 K CB 0.439 32.992 32.500 0.089 0.000 0.917 65 K HN 0.507 nan 8.250 nan 0.000 0.478 66 L N 7.138 128.496 121.223 0.225 0.000 2.268 66 L HA 0.158 4.496 4.340 -0.004 0.000 0.289 66 L C 0.460 177.317 176.870 -0.021 0.000 1.064 66 L CA 0.203 55.082 54.840 0.065 0.000 0.824 66 L CB 0.567 42.647 42.059 0.034 0.000 1.202 66 L HN 0.830 nan 8.230 nan 0.000 0.433 67 L N 2.945 124.142 121.223 -0.043 0.000 2.027 67 L HA 0.102 4.440 4.340 -0.004 0.000 0.206 67 L C 0.396 177.252 176.870 -0.024 0.000 1.074 67 L CA 0.944 55.781 54.840 -0.006 0.000 0.745 67 L CB -0.207 41.871 42.059 0.031 0.000 0.898 67 L HN 0.632 nan 8.230 nan 0.000 0.433 68 D N -2.092 118.262 120.400 -0.077 0.000 2.639 68 D HA 0.419 5.057 4.640 -0.004 0.000 0.271 68 D C -1.410 174.840 176.300 -0.083 0.000 1.254 68 D CA -0.288 53.687 54.000 -0.041 0.000 0.810 68 D CB 3.561 44.381 40.800 0.033 0.000 1.351 68 D HN -0.355 nan 8.370 nan 0.000 0.427 69 V N 1.675 121.575 119.914 -0.022 0.000 2.483 69 V HA 0.508 4.626 4.120 -0.004 0.000 0.297 69 V C -0.279 175.852 176.094 0.063 0.000 1.027 69 V CA -0.572 61.724 62.300 -0.007 0.000 0.855 69 V CB 1.768 33.587 31.823 -0.007 0.000 0.995 69 V HN 0.365 nan 8.190 nan 0.000 0.424 70 I N 4.216 124.851 120.570 0.109 0.000 2.410 70 I HA 0.447 4.614 4.170 -0.004 0.000 0.286 70 I C -0.493 175.761 176.117 0.229 0.000 1.009 70 I CA -0.388 61.023 61.300 0.185 0.000 1.111 70 I CB 1.547 39.693 38.000 0.243 0.000 1.262 70 I HN 0.686 nan 8.210 nan 0.000 0.443 71 H N 5.591 124.709 119.070 0.079 0.000 2.481 71 H HA 0.626 5.180 4.556 -0.003 0.000 0.333 71 H C -1.090 174.271 175.328 0.055 0.000 1.066 71 H CA -0.468 55.605 56.048 0.042 0.000 1.209 71 H CB 1.348 31.125 29.762 0.025 0.000 1.445 71 H HN 0.660 nan 8.280 nan 0.000 0.488 72 T N 2.757 117.460 114.554 0.249 0.000 3.548 72 T HA 0.051 4.399 4.350 -0.004 0.000 0.329 72 T C -0.871 173.870 174.700 0.069 0.000 0.960 72 T CA -1.095 61.050 62.100 0.075 0.000 1.041 72 T CB 1.226 70.180 68.868 0.144 0.000 1.065 72 T HN 0.843 nan 8.240 nan 0.000 0.459 73 E N 2.361 122.548 120.200 -0.020 0.000 2.452 73 E HA -0.347 4.001 4.350 -0.004 0.000 0.155 73 E C 0.208 176.839 176.600 0.052 0.000 1.746 73 E CA 1.171 57.575 56.400 0.008 0.000 0.636 73 E CB -2.201 27.507 29.700 0.013 0.000 1.069 73 E HN 0.967 nan 8.360 nan 0.000 0.335 74 N N -0.369 118.401 118.700 0.116 0.000 2.889 74 N HA -0.198 4.540 4.740 -0.004 0.000 0.234 74 N C -0.721 174.791 175.510 0.003 0.000 0.915 74 N CA 2.181 55.284 53.050 0.088 0.000 1.025 74 N CB -0.281 38.225 38.487 0.031 0.000 1.073 74 N HN 0.561 nan 8.380 nan 0.000 0.613 75 K N 0.548 120.939 120.400 -0.014 0.000 2.258 75 K HA 0.366 4.684 4.320 -0.004 0.000 0.284 75 K C -0.517 175.914 176.600 -0.282 0.000 1.051 75 K CA -0.537 55.616 56.287 -0.223 0.000 0.923 75 K CB 1.330 33.688 32.500 -0.237 0.000 1.046 75 K HN 0.150 nan 8.250 nan 0.000 0.474 76 L N 4.693 125.649 121.223 -0.446 0.000 2.342 76 L HA 0.330 4.667 4.340 -0.004 0.000 0.276 76 L C -1.658 174.987 176.870 -0.375 0.000 0.997 76 L CA -0.585 54.048 54.840 -0.345 0.000 0.838 76 L CB 0.567 42.452 42.059 -0.289 0.000 1.224 76 L HN 0.370 nan 8.230 nan 0.000 0.416 77 Y N 5.447 125.737 120.300 -0.017 0.000 2.328 77 Y HA 0.579 5.127 4.550 -0.004 0.000 0.337 77 Y C -0.287 175.556 175.900 -0.095 0.000 1.008 77 Y CA -0.690 57.381 58.100 -0.047 0.000 1.129 77 Y CB 1.309 39.737 38.460 -0.053 0.000 1.185 77 Y HN 0.376 nan 8.280 nan 0.000 0.476 78 L N 4.476 125.715 121.223 0.027 0.000 2.296 78 L HA 0.602 4.940 4.340 -0.004 0.000 0.286 78 L C -0.811 175.855 176.870 -0.341 0.000 1.023 78 L CA -1.106 53.607 54.840 -0.212 0.000 0.812 78 L CB 1.451 43.360 42.059 -0.250 0.000 1.223 78 L HN 0.296 nan 8.230 nan 0.000 0.421 79 V N 3.745 123.399 119.914 -0.433 0.000 2.347 79 V HA 0.418 4.536 4.120 -0.004 0.000 0.280 79 V C -0.311 175.554 176.094 -0.380 0.000 1.021 79 V CA -0.275 61.827 62.300 -0.331 0.000 0.847 79 V CB 0.985 32.682 31.823 -0.210 0.000 0.990 79 V HN 0.382 nan 8.190 nan 0.000 0.444 80 F N 2.201 122.170 119.950 0.031 0.000 2.541 80 F HA 0.515 5.040 4.527 -0.003 0.000 0.331 80 F C 0.790 176.635 175.800 0.075 0.000 1.057 80 F CA -1.159 56.874 58.000 0.055 0.000 0.975 80 F CB 1.227 40.261 39.000 0.058 0.000 1.246 80 F HN 0.612 nan 8.300 nan 0.000 0.484 81 E N 0.713 121.092 120.200 0.298 0.000 2.404 81 E HA 0.188 4.536 4.350 -0.004 0.000 0.261 81 E C -1.339 175.398 176.600 0.227 0.000 1.074 81 E CA -0.378 56.149 56.400 0.211 0.000 0.917 81 E CB 0.850 30.637 29.700 0.145 0.000 0.965 81 E HN 0.476 nan 8.360 nan 0.000 0.433 82 F N 2.513 122.492 119.950 0.049 0.000 2.421 82 F HA 0.451 4.976 4.527 -0.003 0.000 0.337 82 F C -1.457 174.320 175.800 -0.037 0.000 1.105 82 F CA -0.938 57.056 58.000 -0.010 0.000 1.049 82 F CB 0.812 39.779 39.000 -0.055 0.000 1.139 82 F HN 0.374 nan 8.300 nan 0.000 0.479 83 L N 5.699 126.431 121.223 -0.818 0.000 2.354 83 L HA 0.344 4.682 4.340 -0.004 0.000 0.269 83 L C 0.348 176.589 176.870 -1.047 0.000 1.005 83 L CA -0.447 54.044 54.840 -0.582 0.000 0.819 83 L CB 1.841 43.720 42.059 -0.299 0.000 1.311 83 L HN 0.647 nan 8.230 nan 0.000 0.423 84 H N -0.434 118.337 119.070 -0.499 0.000 2.502 84 H HA 0.122 4.676 4.556 -0.004 0.000 0.283 84 H C 0.060 175.270 175.328 -0.198 0.000 1.015 84 H CA 0.671 56.545 56.048 -0.291 0.000 1.298 84 H CB 0.297 30.071 29.762 0.019 0.000 1.411 84 H HN 0.495 nan 8.280 nan 0.000 0.556 85 Q N 0.638 120.375 119.800 -0.104 0.000 2.418 85 Q HA 0.236 4.573 4.340 -0.004 0.000 0.282 85 Q C -1.654 174.280 176.000 -0.111 0.000 1.044 85 Q CA -1.083 54.678 55.803 -0.069 0.000 0.813 85 Q CB 2.000 30.734 28.738 -0.008 0.000 1.428 85 Q HN 0.278 nan 8.270 nan 0.000 0.402 86 D N 1.050 121.409 120.400 -0.068 0.000 2.326 86 D HA 0.181 4.819 4.640 -0.004 0.000 0.248 86 D C 0.529 176.823 176.300 -0.011 0.000 1.001 86 D CA -0.743 53.211 54.000 -0.076 0.000 0.961 86 D CB 0.963 41.718 40.800 -0.075 0.000 1.183 86 D HN 0.475 nan 8.370 nan 0.000 0.502 87 L N 0.648 121.852 121.223 -0.031 0.000 2.131 87 L HA -0.058 4.280 4.340 -0.004 0.000 0.210 87 L C 2.013 178.952 176.870 0.116 0.000 1.092 87 L CA 1.803 56.679 54.840 0.060 0.000 0.759 87 L CB -0.700 41.352 42.059 -0.013 0.000 0.903 87 L HN 0.671 nan 8.230 nan 0.000 0.435 88 K N -0.359 120.070 120.400 0.048 0.000 2.026 88 K HA -0.258 4.060 4.320 -0.004 0.000 0.208 88 K C 2.314 178.961 176.600 0.077 0.000 1.048 88 K CA 1.751 58.071 56.287 0.055 0.000 0.929 88 K CB -0.149 32.361 32.500 0.018 0.000 0.713 88 K HN 0.287 nan 8.250 nan 0.000 0.439 89 K N -0.412 120.036 120.400 0.080 0.000 2.148 89 K HA -0.148 4.170 4.320 -0.004 0.000 0.204 89 K C 1.959 178.652 176.600 0.154 0.000 1.050 89 K CA 1.116 57.457 56.287 0.091 0.000 0.942 89 K CB -0.178 32.366 32.500 0.074 0.000 0.724 89 K HN 0.134 nan 8.250 nan 0.000 0.446 90 F N 1.364 121.328 119.950 0.024 0.000 2.186 90 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 90 F C 1.826 177.661 175.800 0.058 0.000 1.090 90 F CA 1.323 59.352 58.000 0.048 0.000 1.307 90 F CB -0.111 38.932 39.000 0.072 0.000 1.019 90 F HN -0.021 nan 8.300 nan 0.000 0.489 91 M N -0.096 119.508 119.600 0.006 0.000 2.086 91 M HA -0.219 4.259 4.480 -0.004 0.000 0.261 91 M C 1.829 178.066 176.300 -0.104 0.000 1.067 91 M CA 1.861 57.102 55.300 -0.098 0.000 1.116 91 M CB -0.736 31.879 32.600 0.026 0.000 1.348 91 M HN 0.031 nan 8.290 nan 0.000 0.407 92 D N 0.806 121.188 120.400 -0.030 0.000 2.123 92 D HA -0.130 4.508 4.640 -0.004 0.000 0.196 92 D C 1.952 178.220 176.300 -0.054 0.000 0.992 92 D CA 1.708 55.694 54.000 -0.024 0.000 0.833 92 D CB -0.291 40.515 40.800 0.010 0.000 0.954 92 D HN 0.362 nan 8.370 nan 0.000 0.455 93 A N 0.708 123.489 122.820 -0.065 0.000 1.972 93 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 93 A C 1.878 179.381 177.584 -0.136 0.000 1.169 93 A CA 1.714 53.709 52.037 -0.069 0.000 0.635 93 A CB -0.161 18.834 19.000 -0.008 0.000 0.810 93 A HN 0.276 nan 8.150 nan 0.000 0.446 94 S N -1.413 114.136 115.700 -0.251 0.000 2.562 94 S HA 0.605 5.072 4.470 -0.004 0.000 0.246 94 S C 1.121 175.622 174.600 -0.165 0.000 1.056 94 S CA 0.268 58.324 58.200 -0.242 0.000 1.042 94 S CB 0.471 63.419 63.200 -0.420 0.000 0.822 94 S HN 0.657 nan 8.310 nan 0.000 0.465 95 A N 1.687 124.438 122.820 -0.115 0.000 1.968 95 A HA 0.252 4.570 4.320 -0.004 0.000 0.217 95 A C 1.909 179.456 177.584 -0.062 0.000 1.169 95 A CA 0.766 52.756 52.037 -0.079 0.000 0.638 95 A CB -0.493 18.474 19.000 -0.054 0.000 0.812 95 A HN 0.573 nan 8.150 nan 0.000 0.446 96 L N -1.601 119.588 121.223 -0.056 0.000 2.209 96 L HA -0.045 4.293 4.340 -0.004 0.000 0.207 96 L C 2.744 179.589 176.870 -0.042 0.000 1.094 96 L CA 1.643 56.457 54.840 -0.043 0.000 0.790 96 L CB -0.322 41.717 42.059 -0.034 0.000 0.932 96 L HN 0.496 nan 8.230 nan 0.000 0.447 97 T N -1.359 113.165 114.554 -0.050 0.000 3.021 97 T HA 0.281 4.629 4.350 -0.004 0.000 0.245 97 T C 0.753 175.424 174.700 -0.049 0.000 1.028 97 T CA 0.785 62.859 62.100 -0.042 0.000 1.139 97 T CB 0.086 68.932 68.868 -0.037 0.000 0.884 97 T HN 0.482 nan 8.240 nan 0.000 0.457 98 G N 0.969 109.726 108.800 -0.072 0.000 2.907 98 G HA2 -0.077 3.880 3.960 -0.004 0.000 0.686 98 G HA3 -0.077 3.880 3.960 -0.004 0.000 0.686 98 G C -0.643 174.216 174.900 -0.069 0.000 1.115 98 G CA -0.537 44.522 45.100 -0.069 0.000 0.760 98 G HN 0.574 nan 8.290 nan 0.000 0.620 99 I N 3.395 123.922 120.570 -0.071 0.000 2.505 99 I HA 0.161 4.328 4.170 -0.004 0.000 0.287 99 I C -1.450 174.677 176.117 0.017 0.000 1.104 99 I CA -1.439 59.843 61.300 -0.030 0.000 1.387 99 I CB 0.749 38.766 38.000 0.027 0.000 1.404 99 I HN 0.236 nan 8.210 nan 0.000 0.528 100 P HA -0.106 nan 4.420 nan 0.000 0.264 100 P C 0.627 177.943 177.300 0.027 0.000 1.179 100 P CA -0.164 62.945 63.100 0.016 0.000 0.763 100 P CB 0.585 32.290 31.700 0.008 0.000 0.806 101 L N 7.331 128.578 121.223 0.040 0.000 2.013 101 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 101 L C -0.866 176.022 176.870 0.030 0.000 1.073 101 L CA 2.625 57.510 54.840 0.074 0.000 0.753 101 L CB -2.040 40.068 42.059 0.082 0.000 0.890 101 L HN 0.425 nan 8.230 nan 0.000 0.432 102 P HA -0.213 nan 4.420 nan 0.000 0.216 102 P C 1.870 179.119 177.300 -0.085 0.000 1.154 102 P CA 1.377 64.440 63.100 -0.062 0.000 0.865 102 P CB -0.108 31.557 31.700 -0.059 0.000 0.789 103 L N -1.205 119.957 121.223 -0.101 0.000 2.131 103 L HA -0.027 4.311 4.340 -0.004 0.000 0.206 103 L C 2.130 178.846 176.870 -0.257 0.000 1.087 103 L CA 1.464 56.154 54.840 -0.250 0.000 0.767 103 L CB -1.085 40.835 42.059 -0.232 0.000 0.917 103 L HN -0.108 nan 8.230 nan 0.000 0.441 104 I N -0.465 120.096 120.570 -0.016 0.000 2.226 104 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 104 I C 2.510 178.750 176.117 0.205 0.000 1.100 104 I CA 1.498 62.895 61.300 0.163 0.000 1.374 104 I CB -0.333 37.830 38.000 0.271 0.000 1.057 104 I HN 0.296 nan 8.210 nan 0.000 0.413 105 K N 0.483 120.967 120.400 0.140 0.000 2.057 105 K HA -0.201 4.117 4.320 -0.004 0.000 0.206 105 K C 2.365 179.081 176.600 0.194 0.000 1.050 105 K CA 1.708 58.077 56.287 0.137 0.000 0.935 105 K CB -0.082 32.325 32.500 -0.155 0.000 0.715 105 K HN 0.120 nan 8.250 nan 0.000 0.439 106 S N -0.473 115.265 115.700 0.063 0.000 2.356 106 S HA -0.158 4.310 4.470 -0.004 0.000 0.223 106 S C 1.905 176.659 174.600 0.257 0.000 1.032 106 S CA 0.994 59.248 58.200 0.089 0.000 1.005 106 S CB -0.382 62.800 63.200 -0.030 0.000 0.867 106 S HN 0.384 nan 8.310 nan 0.000 0.449 107 Y N 1.212 121.579 120.300 0.112 0.000 2.145 107 Y HA -0.012 4.535 4.550 -0.004 0.000 0.286 107 Y C 2.344 178.290 175.900 0.077 0.000 1.145 107 Y CA 0.681 58.833 58.100 0.086 0.000 1.148 107 Y CB -1.319 37.201 38.460 0.100 0.000 0.981 107 Y HN 0.316 nan 8.280 nan 0.000 0.507 108 L N -0.824 120.570 121.223 0.285 0.000 2.046 108 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 108 L C 2.248 179.167 176.870 0.081 0.000 1.077 108 L CA 1.499 56.436 54.840 0.162 0.000 0.747 108 L CB -1.159 40.953 42.059 0.089 0.000 0.896 108 L HN 0.116 nan 8.230 nan 0.000 0.432 109 F N 0.218 120.086 119.950 -0.137 0.000 2.126 109 F HA -0.260 4.265 4.527 -0.004 0.000 0.299 109 F C 2.486 178.135 175.800 -0.252 0.000 1.096 109 F CA 2.043 59.731 58.000 -0.520 0.000 1.255 109 F CB -0.328 38.363 39.000 -0.515 0.000 0.997 109 F HN 0.235 nan 8.300 nan 0.000 0.479 110 Q N -0.541 119.239 119.800 -0.032 0.000 2.046 110 Q HA -0.187 4.151 4.340 -0.004 0.000 0.200 110 Q C 2.149 178.077 176.000 -0.120 0.000 0.975 110 Q CA 1.372 57.132 55.803 -0.072 0.000 0.836 110 Q CB -0.344 28.433 28.738 0.064 0.000 0.896 110 Q HN 0.308 nan 8.270 nan 0.000 0.428 111 L N 0.520 121.697 121.223 -0.076 0.000 2.046 111 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 111 L C 2.173 178.966 176.870 -0.129 0.000 1.077 111 L CA 1.584 56.377 54.840 -0.078 0.000 0.747 111 L CB -1.120 40.915 42.059 -0.040 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 L N -1.149 119.969 121.223 -0.175 0.000 2.079 112 L HA -0.280 4.058 4.340 -0.004 0.000 0.210 112 L C 2.636 179.344 176.870 -0.269 0.000 1.081 112 L CA 1.190 55.908 54.840 -0.204 0.000 0.752 112 L CB -0.417 41.492 42.059 -0.250 0.000 0.896 112 L HN 0.403 nan 8.230 nan 0.000 0.433 113 Q N -0.534 119.050 119.800 -0.360 0.000 2.084 113 Q HA -0.153 4.185 4.340 -0.004 0.000 0.202 113 Q C 2.310 178.113 176.000 -0.329 0.000 0.978 113 Q CA 1.443 57.065 55.803 -0.302 0.000 0.844 113 Q CB -0.402 28.187 28.738 -0.249 0.000 0.898 113 Q HN 0.620 nan 8.270 nan 0.000 0.426 114 G N 0.843 109.442 108.800 -0.336 0.000 2.421 114 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 114 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 114 G C 1.313 176.001 174.900 -0.353 0.000 1.171 114 G CA 0.629 45.452 45.100 -0.461 0.000 0.775 114 G HN 0.125 nan 8.290 nan 0.000 0.543 115 L N 1.391 122.463 121.223 -0.251 0.000 2.046 115 L HA 0.077 4.415 4.340 -0.004 0.000 0.208 115 L C 3.314 179.914 176.870 -0.450 0.000 1.077 115 L CA 1.725 56.337 54.840 -0.380 0.000 0.747 115 L CB -0.895 40.971 42.059 -0.322 0.000 0.896 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 A N -0.987 121.694 122.820 -0.233 0.000 1.892 116 A HA -0.306 4.012 4.320 -0.004 0.000 0.218 116 A C 2.302 179.860 177.584 -0.043 0.000 1.188 116 A CA 2.031 54.015 52.037 -0.089 0.000 0.631 116 A CB -1.067 17.893 19.000 -0.067 0.000 0.822 116 A HN 0.412 nan 8.150 nan 0.000 0.447 117 F N 0.583 120.378 119.950 -0.258 0.000 2.075 117 F HA -0.246 4.279 4.527 -0.004 0.000 0.297 117 F C 2.528 178.282 175.800 -0.078 0.000 1.113 117 F CA 1.778 59.671 58.000 -0.179 0.000 1.218 117 F CB -0.823 37.916 39.000 -0.436 0.000 0.984 117 F HN 0.313 nan 8.300 nan 0.000 0.472 118 C N 0.371 119.500 119.300 -0.284 0.000 2.413 118 C HA -0.226 4.231 4.460 -0.004 0.000 0.276 118 C C 2.689 177.678 174.990 -0.001 0.000 1.236 118 C CA 1.634 60.461 59.018 -0.318 0.000 1.735 118 C CB -1.894 25.540 27.740 -0.510 0.000 2.031 118 C HN 0.569 nan 8.230 nan 0.000 0.474 119 H N 0.880 119.938 119.070 -0.020 0.000 2.421 119 H HA -0.128 4.426 4.556 -0.004 0.000 0.298 119 H C 2.461 177.769 175.328 -0.033 0.000 1.087 119 H CA 1.442 57.505 56.048 0.026 0.000 1.330 119 H CB -0.079 29.719 29.762 0.060 0.000 1.388 119 H HN 0.623 nan 8.280 nan 0.000 0.526 120 S N 0.349 116.071 115.700 0.038 0.000 2.447 120 S HA -0.157 4.311 4.470 -0.004 0.000 0.233 120 S C 1.178 175.642 174.600 -0.227 0.000 1.006 120 S CA 1.089 59.234 58.200 -0.091 0.000 0.957 120 S CB -0.264 62.859 63.200 -0.129 0.000 0.773 120 S HN 0.511 nan 8.310 nan 0.000 0.507 121 H N 0.834 119.773 119.070 -0.218 0.000 2.519 121 H HA 0.482 5.036 4.556 -0.004 0.000 0.289 121 H C 0.205 175.475 175.328 -0.096 0.000 1.040 121 H CA -0.245 55.679 56.048 -0.206 0.000 1.165 121 H CB 0.104 29.652 29.762 -0.356 0.000 1.462 121 H HN 0.204 nan 8.280 nan 0.000 0.555 122 R N -1.027 119.495 120.500 0.037 0.000 3.641 122 R HA -0.127 4.211 4.340 -0.004 0.000 0.286 122 R C -1.083 175.275 176.300 0.097 0.000 1.153 122 R CA 0.450 56.581 56.100 0.051 0.000 0.775 122 R CB -2.452 27.857 30.300 0.016 0.000 1.215 122 R HN 0.089 nan 8.270 nan 0.000 0.474 123 V N 1.359 121.366 119.914 0.154 0.000 2.417 123 V HA 0.462 4.580 4.120 -0.004 0.000 0.291 123 V C 0.141 176.498 176.094 0.438 0.000 1.024 123 V CA -0.791 61.642 62.300 0.221 0.000 0.861 123 V CB 1.558 33.475 31.823 0.157 0.000 0.985 123 V HN 0.030 nan 8.190 nan 0.000 0.436 124 L N 3.093 124.543 121.223 0.379 0.000 2.352 124 L HA 0.514 4.851 4.340 -0.004 0.000 0.269 124 L C 0.952 177.959 176.870 0.228 0.000 1.034 124 L CA -0.141 54.944 54.840 0.408 0.000 0.806 124 L CB 0.879 43.093 42.059 0.258 0.000 1.244 124 L HN 0.705 nan 8.230 nan 0.000 0.447 125 H N 1.289 120.242 119.070 -0.195 0.000 2.370 125 H HA 0.033 4.587 4.556 -0.003 0.000 0.304 125 H C 1.524 176.710 175.328 -0.236 0.000 1.055 125 H CA 1.471 57.048 56.048 -0.785 0.000 1.373 125 H CB 0.340 29.373 29.762 -1.215 0.000 1.423 125 H HN 0.628 nan 8.280 nan 0.000 0.533 126 R N -0.409 120.156 120.500 0.107 0.000 3.749 126 R HA -0.219 4.119 4.340 -0.004 0.000 0.476 126 R C -0.873 175.496 176.300 0.115 0.000 0.814 126 R CA 1.988 58.153 56.100 0.109 0.000 1.494 126 R CB -2.274 28.115 30.300 0.147 0.000 2.164 126 R HN 0.472 nan 8.270 nan 0.000 0.473 127 D N 0.215 120.772 120.400 0.262 0.000 3.100 127 D HA 0.298 4.936 4.640 -0.004 0.000 0.350 127 D C -0.493 175.844 176.300 0.061 0.000 1.310 127 D CA -0.416 53.690 54.000 0.176 0.000 0.741 127 D CB 0.328 41.218 40.800 0.149 0.000 1.248 127 D HN 0.313 nan 8.370 nan 0.000 0.527 128 L N 1.678 122.813 121.223 -0.146 0.000 2.456 128 L HA 0.286 4.623 4.340 -0.004 0.000 0.272 128 L C 0.523 177.205 176.870 -0.314 0.000 1.189 128 L CA 0.501 55.096 54.840 -0.408 0.000 0.846 128 L CB 0.499 42.344 42.059 -0.357 0.000 1.111 128 L HN 0.231 nan 8.230 nan 0.000 0.475 129 K N 1.617 121.764 120.400 -0.423 0.000 2.607 129 K HA 0.382 4.700 4.320 -0.004 0.000 0.287 129 K C -2.763 173.567 176.600 -0.451 0.000 0.996 129 K CA -1.488 54.412 56.287 -0.646 0.000 0.876 129 K CB 1.127 33.405 32.500 -0.370 0.000 1.496 129 K HN -0.073 nan 8.250 nan 0.000 0.415 130 P HA -0.197 nan 4.420 nan 0.000 0.216 130 P C 0.648 177.867 177.300 -0.136 0.000 1.150 130 P CA 1.462 64.442 63.100 -0.200 0.000 0.843 130 P CB 0.144 31.793 31.700 -0.085 0.000 0.787 131 Q N -0.680 119.042 119.800 -0.131 0.000 2.291 131 Q HA -0.110 4.228 4.340 -0.004 0.000 0.205 131 Q C 0.894 176.827 176.000 -0.110 0.000 0.970 131 Q CA 1.284 57.027 55.803 -0.100 0.000 0.876 131 Q CB -0.861 27.823 28.738 -0.090 0.000 0.935 131 Q HN 0.482 nan 8.270 nan 0.000 0.455 132 N N -0.520 118.100 118.700 -0.132 0.000 2.273 132 N HA 0.138 4.876 4.740 -0.004 0.000 0.231 132 N C -0.837 174.594 175.510 -0.132 0.000 1.134 132 N CA -0.003 52.980 53.050 -0.113 0.000 0.856 132 N CB 0.308 38.761 38.487 -0.057 0.000 1.068 132 N HN 0.048 nan 8.380 nan 0.000 0.510 133 L N 1.114 122.246 121.223 -0.151 0.000 2.316 133 L HA 0.481 4.819 4.340 -0.004 0.000 0.280 133 L C -0.690 176.076 176.870 -0.173 0.000 1.006 133 L CA -0.766 53.977 54.840 -0.162 0.000 0.836 133 L CB 1.303 43.257 42.059 -0.176 0.000 1.221 133 L HN 0.047 nan 8.230 nan 0.000 0.418 134 L N 5.203 126.319 121.223 -0.177 0.000 2.309 134 L HA 0.652 4.990 4.340 -0.004 0.000 0.282 134 L C -0.037 176.698 176.870 -0.225 0.000 1.036 134 L CA -0.675 54.049 54.840 -0.192 0.000 0.806 134 L CB 1.689 43.636 42.059 -0.187 0.000 1.220 134 L HN 0.539 nan 8.230 nan 0.000 0.429 135 I N -0.174 120.257 120.570 -0.232 0.000 2.957 135 I HA 0.695 4.863 4.170 -0.004 0.000 0.310 135 I C -1.006 175.022 176.117 -0.149 0.000 1.063 135 I CA -0.720 60.434 61.300 -0.244 0.000 1.033 135 I CB 2.242 40.026 38.000 -0.360 0.000 1.230 135 I HN 0.659 nan 8.210 nan 0.000 0.447 136 N N 0.021 118.661 118.700 -0.100 0.000 2.761 136 N HA 0.338 5.076 4.740 -0.004 0.000 0.283 136 N C 0.426 175.914 175.510 -0.037 0.000 1.377 136 N CA -0.211 52.814 53.050 -0.042 0.000 0.791 136 N CB 0.692 39.176 38.487 -0.004 0.000 1.540 136 N HN 0.725 nan 8.380 nan 0.000 0.539 137 T N -3.358 111.182 114.554 -0.022 0.000 3.007 137 T HA -0.038 4.310 4.350 -0.004 0.000 0.270 137 T C 0.570 175.269 174.700 -0.002 0.000 1.107 137 T CA 0.913 63.005 62.100 -0.013 0.000 1.118 137 T CB -0.317 68.541 68.868 -0.016 0.000 0.889 137 T HN 0.540 nan 8.240 nan 0.000 0.506 138 E N 1.119 121.320 120.200 0.001 0.000 2.502 138 E HA 0.208 4.556 4.350 -0.004 0.000 0.194 138 E C 1.586 178.198 176.600 0.020 0.000 1.062 138 E CA 0.457 56.861 56.400 0.006 0.000 0.867 138 E CB -0.163 29.541 29.700 0.006 0.000 0.888 138 E HN 0.751 nan 8.360 nan 0.000 0.510 139 G N 1.309 110.132 108.800 0.038 0.000 2.143 139 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.249 139 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.249 139 G C 0.376 175.381 174.900 0.175 0.000 0.981 139 G CA 0.220 45.380 45.100 0.100 0.000 0.665 139 G HN 0.485 nan 8.290 nan 0.000 0.528 140 A N -0.425 122.444 122.820 0.081 0.000 2.304 140 A HA 0.852 5.170 4.320 -0.004 0.000 0.301 140 A C -0.034 177.510 177.584 -0.067 0.000 1.132 140 A CA -0.089 51.970 52.037 0.037 0.000 0.819 140 A CB 1.097 20.094 19.000 -0.004 0.000 1.094 140 A HN 1.409 nan 8.150 nan 0.000 0.492 141 I N 0.944 121.445 120.570 -0.117 0.000 2.545 141 I HA 0.554 4.721 4.170 -0.004 0.000 0.292 141 I C -0.838 175.189 176.117 -0.150 0.000 1.040 141 I CA -0.546 60.585 61.300 -0.281 0.000 1.068 141 I CB 1.737 39.398 38.000 -0.565 0.000 1.251 141 I HN 0.706 nan 8.210 nan 0.000 0.424 142 K N 7.036 127.349 120.400 -0.144 0.000 2.435 142 K HA 0.537 4.855 4.320 -0.004 0.000 0.251 142 K C -1.543 175.024 176.600 -0.056 0.000 0.954 142 K CA -0.871 55.372 56.287 -0.074 0.000 0.820 142 K CB 2.542 35.008 32.500 -0.056 0.000 1.292 142 K HN 0.478 nan 8.250 nan 0.000 0.436 143 L N 2.006 123.243 121.223 0.024 0.000 2.290 143 L HA 0.432 4.770 4.340 -0.004 0.000 0.284 143 L C -0.064 176.892 176.870 0.144 0.000 1.078 143 L CA -0.297 54.616 54.840 0.122 0.000 0.815 143 L CB 1.177 43.459 42.059 0.372 0.000 1.162 143 L HN 0.714 nan 8.230 nan 0.000 0.435 144 A N 1.839 124.715 122.820 0.093 0.000 2.374 144 A HA 0.644 4.962 4.320 -0.004 0.000 0.317 144 A C -0.283 177.356 177.584 0.091 0.000 1.094 144 A CA -0.439 51.584 52.037 -0.022 0.000 0.765 144 A CB 1.018 19.920 19.000 -0.164 0.000 1.268 144 A HN 0.807 nan 8.150 nan 0.000 0.438 145 D N -1.134 119.213 120.400 -0.089 0.000 3.017 145 D HA -0.151 4.487 4.640 -0.004 0.000 0.220 145 D C -0.616 175.537 176.300 -0.245 0.000 1.141 145 D CA 1.156 55.133 54.000 -0.040 0.000 0.848 145 D CB -1.807 39.046 40.800 0.088 0.000 1.102 145 D HN 0.404 nan 8.370 nan 0.000 0.427 146 F N 0.792 120.617 119.950 -0.207 0.000 2.467 146 F HA 0.445 4.970 4.527 -0.003 0.000 0.362 146 F C 1.855 177.546 175.800 -0.182 0.000 1.090 146 F CA 1.489 59.316 58.000 -0.289 0.000 1.202 146 F CB 0.858 39.867 39.000 0.014 0.000 1.113 146 F HN 0.195 nan 8.300 nan 0.000 0.541 147 G N 3.991 112.765 108.800 -0.044 0.000 2.253 147 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.251 147 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.251 147 G C 1.012 175.823 174.900 -0.148 0.000 0.998 147 G CA 0.421 45.528 45.100 0.011 0.000 0.621 147 G HN 0.612 nan 8.290 nan 0.000 0.524 148 L N 1.163 122.272 121.223 -0.191 0.000 2.191 148 L HA 0.278 4.615 4.340 -0.004 0.000 0.212 148 L C 3.144 179.802 176.870 -0.355 0.000 1.103 148 L CA 2.594 57.213 54.840 -0.368 0.000 0.769 148 L CB -0.612 41.275 42.059 -0.286 0.000 0.908 148 L HN 0.540 nan 8.230 nan 0.000 0.438 149 A N -0.354 122.426 122.820 -0.066 0.000 1.897 149 A HA -0.202 4.116 4.320 -0.004 0.000 0.215 149 A C 2.440 180.023 177.584 -0.001 0.000 1.181 149 A CA 1.492 53.591 52.037 0.103 0.000 0.620 149 A CB -0.431 18.650 19.000 0.136 0.000 0.821 149 A HN 0.354 nan 8.150 nan 0.000 0.443 150 R N 0.235 120.695 120.500 -0.067 0.000 2.081 150 R HA -0.031 4.307 4.340 -0.004 0.000 0.235 150 R C 2.073 178.267 176.300 -0.178 0.000 1.131 150 R CA 1.922 57.979 56.100 -0.073 0.000 0.960 150 R CB -0.644 29.623 30.300 -0.054 0.000 0.856 150 R HN 0.358 nan 8.270 nan 0.000 0.436 151 A N -0.489 122.095 122.820 -0.394 0.000 1.898 151 A HA 0.077 4.395 4.320 -0.004 0.000 0.216 151 A C 0.349 177.539 177.584 -0.656 0.000 1.181 151 A CA 0.966 52.596 52.037 -0.680 0.000 0.620 151 A CB -0.332 17.951 19.000 -1.194 0.000 0.819 151 A HN 0.272 nan 8.150 nan 0.000 0.442 165 T N 2.276 116.719 114.554 -0.184 0.000 2.869 165 T HA 0.479 4.826 4.350 -0.004 0.000 0.295 165 T C 0.702 175.327 174.700 -0.125 0.000 0.987 165 T CA 0.227 62.149 62.100 -0.296 0.000 1.109 165 T CB 1.421 70.019 68.868 -0.450 0.000 0.932 165 T HN 0.301 nan 8.240 nan 0.000 0.518 166 L N 0.968 122.152 121.223 -0.065 0.000 2.766 166 L HA 0.214 4.552 4.340 -0.004 0.000 0.242 166 L C 1.459 178.430 176.870 0.168 0.000 1.136 166 L CA -0.281 54.599 54.840 0.066 0.000 0.933 166 L CB 0.039 42.140 42.059 0.070 0.000 1.241 166 L HN 0.662 nan 8.230 nan 0.000 0.522 167 W N 0.026 121.215 121.300 -0.185 0.000 2.364 167 W HA -0.165 4.494 4.660 -0.001 0.000 0.281 167 W C 1.445 177.669 176.519 -0.492 0.000 1.219 167 W CA 0.606 57.702 57.345 -0.416 0.000 1.220 167 W CB -0.919 28.092 29.460 -0.749 0.000 1.127 167 W HN 0.231 nan 8.180 nan 0.000 0.556 168 Y N -0.984 119.530 120.300 0.356 0.000 2.584 168 Y HA 0.285 4.833 4.550 -0.003 0.000 0.254 168 Y C 1.148 177.248 175.900 0.333 0.000 1.177 168 Y CA -0.912 57.388 58.100 0.333 0.000 1.216 168 Y CB -0.510 38.071 38.460 0.202 0.000 1.172 168 Y HN -0.309 nan 8.280 nan 0.000 0.529 169 R N 1.878 122.550 120.500 0.287 0.000 2.347 169 R HA 0.543 4.881 4.340 -0.004 0.000 0.304 169 R C 0.278 176.520 176.300 -0.096 0.000 1.072 169 R CA -0.215 55.950 56.100 0.108 0.000 0.980 169 R CB 0.436 30.750 30.300 0.022 0.000 0.986 169 R HN 0.248 nan 8.270 nan 0.000 0.448 170 A N 6.469 129.108 122.820 -0.302 0.000 2.466 170 A HA 0.151 4.469 4.320 -0.004 0.000 0.238 170 A C -1.507 175.702 177.584 -0.625 0.000 1.074 170 A CA -1.122 50.385 52.037 -0.884 0.000 0.774 170 A CB 0.078 18.798 19.000 -0.467 0.000 1.015 170 A HN 0.757 nan 8.150 nan 0.000 0.498 171 P HA -0.209 nan 4.420 nan 0.000 0.217 171 P C 1.058 178.434 177.300 0.126 0.000 1.150 171 P CA 1.603 64.598 63.100 -0.176 0.000 0.832 171 P CB -0.006 31.727 31.700 0.055 0.000 0.787 172 E N 0.705 121.027 120.200 0.203 0.000 2.118 172 E HA -0.161 4.186 4.350 -0.004 0.000 0.195 172 E C 2.187 178.885 176.600 0.162 0.000 0.992 172 E CA 1.095 57.701 56.400 0.344 0.000 0.804 172 E CB -1.228 28.690 29.700 0.365 0.000 0.741 172 E HN 0.304 nan 8.360 nan 0.000 0.458 173 I N 1.066 121.643 120.570 0.011 0.000 2.252 173 I HA -0.234 3.934 4.170 -0.004 0.000 0.245 173 I C 2.713 178.835 176.117 0.009 0.000 1.102 173 I CA 0.879 62.159 61.300 -0.034 0.000 1.385 173 I CB -0.287 37.569 38.000 -0.241 0.000 1.064 173 I HN 0.035 nan 8.210 nan 0.000 0.414 174 L N 0.273 121.487 121.223 -0.015 0.000 2.083 174 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 174 L C 2.174 179.076 176.870 0.054 0.000 1.083 174 L CA 1.163 55.998 54.840 -0.008 0.000 0.752 174 L CB -0.395 41.629 42.059 -0.058 0.000 0.899 174 L HN 0.281 nan 8.230 nan 0.000 0.433 175 L N -0.163 121.126 121.223 0.111 0.000 2.627 175 L HA 0.104 4.442 4.340 -0.004 0.000 0.233 175 L C 1.347 178.283 176.870 0.110 0.000 1.144 175 L CA 0.501 55.433 54.840 0.152 0.000 0.892 175 L CB -0.446 41.713 42.059 0.166 0.000 1.039 175 L HN 0.513 nan 8.230 nan 0.000 0.442 176 G N -0.660 108.194 108.800 0.090 0.000 2.141 176 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.242 176 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.242 176 G C 0.378 175.323 174.900 0.075 0.000 0.982 176 G CA 0.017 45.159 45.100 0.070 0.000 0.662 176 G HN 0.367 nan 8.290 nan 0.000 0.527 177 C N 2.018 121.393 119.300 0.124 0.000 2.633 177 C HA 0.492 4.950 4.460 -0.004 0.000 0.415 177 C C 2.055 177.113 174.990 0.113 0.000 1.393 177 C CA 0.687 59.790 59.018 0.141 0.000 1.700 177 C CB -0.046 27.836 27.740 0.237 0.000 2.541 177 C HN 0.596 nan 8.230 nan 0.000 0.603 178 K N 3.764 124.108 120.400 -0.092 0.000 2.356 178 K HA 0.023 4.341 4.320 -0.004 0.000 0.195 178 K C -0.354 175.853 176.600 -0.656 0.000 1.037 178 K CA 0.858 56.923 56.287 -0.371 0.000 1.014 178 K CB 0.113 32.275 32.500 -0.564 0.000 0.815 178 K HN 0.762 nan 8.250 nan 0.000 0.507 179 Y N 2.059 122.297 120.300 -0.103 0.000 2.631 179 Y HA 0.197 4.745 4.550 -0.003 0.000 0.361 179 Y C -0.376 175.451 175.900 -0.121 0.000 0.941 179 Y CA -2.233 55.758 58.100 -0.181 0.000 1.327 179 Y CB -0.458 37.956 38.460 -0.077 0.000 1.299 179 Y HN 0.024 nan 8.280 nan 0.000 0.578 180 Y N -0.941 119.437 120.300 0.131 0.000 2.426 180 Y HA 0.475 5.023 4.550 -0.003 0.000 0.344 180 Y C 0.778 176.734 175.900 0.094 0.000 1.256 180 Y CA -1.200 56.966 58.100 0.110 0.000 1.451 180 Y CB 0.243 38.751 38.460 0.080 0.000 1.342 180 Y HN 0.198 nan 8.280 nan 0.000 0.600 181 S N -0.590 115.290 115.700 0.300 0.000 2.713 181 S HA 0.275 4.743 4.470 -0.004 0.000 0.296 181 S C 1.120 175.794 174.600 0.124 0.000 1.114 181 S CA -0.203 58.095 58.200 0.164 0.000 0.997 181 S CB 0.571 63.825 63.200 0.091 0.000 1.249 181 S HN 0.924 nan 8.310 nan 0.000 0.534 182 T N -1.801 112.721 114.554 -0.053 0.000 2.929 182 T HA -0.019 4.328 4.350 -0.004 0.000 0.271 182 T C 1.864 176.505 174.700 -0.100 0.000 1.085 182 T CA 1.072 62.972 62.100 -0.332 0.000 1.125 182 T CB -1.044 67.320 68.868 -0.839 0.000 0.874 182 T HN 0.890 nan 8.240 nan 0.000 0.494 183 A N 1.873 124.711 122.820 0.031 0.000 2.070 183 A HA 0.071 4.389 4.320 -0.004 0.000 0.220 183 A C 2.670 180.361 177.584 0.177 0.000 1.159 183 A CA 1.533 53.642 52.037 0.121 0.000 0.656 183 A CB -1.068 17.997 19.000 0.108 0.000 0.800 183 A HN 0.799 nan 8.150 nan 0.000 0.453 184 V N -1.968 118.030 119.914 0.140 0.000 2.490 184 V HA -0.211 3.906 4.120 -0.004 0.000 0.250 184 V C 1.644 177.864 176.094 0.209 0.000 1.061 184 V CA 2.377 64.748 62.300 0.118 0.000 1.064 184 V CB -0.789 31.008 31.823 -0.042 0.000 0.670 184 V HN 0.403 nan 8.190 nan 0.000 0.461 185 D N 0.617 121.158 120.400 0.234 0.000 2.149 185 D HA -0.023 4.615 4.640 -0.004 0.000 0.201 185 D C 2.230 178.682 176.300 0.253 0.000 0.972 185 D CA 1.293 55.444 54.000 0.252 0.000 0.835 185 D CB -0.112 40.912 40.800 0.374 0.000 0.966 185 D HN 0.410 nan 8.370 nan 0.000 0.476 186 I N 0.585 121.326 120.570 0.286 0.000 2.286 186 I HA -0.213 3.954 4.170 -0.004 0.000 0.248 186 I C 2.331 178.588 176.117 0.234 0.000 1.115 186 I CA 0.746 62.187 61.300 0.235 0.000 1.392 186 I CB -0.963 37.170 38.000 0.222 0.000 1.065 186 I HN 0.274 nan 8.210 nan 0.000 0.418 187 W N 2.161 123.526 121.300 0.107 0.000 2.355 187 W HA -0.201 4.457 4.660 -0.004 0.000 0.309 187 W C 2.542 179.150 176.519 0.149 0.000 1.206 187 W CA 1.792 59.203 57.345 0.110 0.000 1.284 187 W CB -0.455 29.057 29.460 0.088 0.000 1.145 187 W HN 0.087 nan 8.180 nan 0.000 0.502 188 S N 1.453 117.424 115.700 0.451 0.000 2.370 188 S HA -0.244 4.224 4.470 -0.004 0.000 0.226 188 S C 1.738 176.446 174.600 0.181 0.000 1.033 188 S CA 1.627 60.045 58.200 0.363 0.000 1.011 188 S CB -0.934 62.422 63.200 0.260 0.000 0.852 188 S HN 0.257 nan 8.310 nan 0.000 0.457 189 L N 2.163 123.458 121.223 0.120 0.000 2.093 189 L HA 0.067 4.405 4.340 -0.004 0.000 0.208 189 L C 2.230 179.168 176.870 0.113 0.000 1.085 189 L CA 1.791 56.680 54.840 0.080 0.000 0.755 189 L CB -1.304 40.796 42.059 0.069 0.000 0.904 189 L HN 0.301 nan 8.230 nan 0.000 0.435 190 G N -1.344 107.494 108.800 0.064 0.000 2.418 190 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.217 190 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.217 190 G C 1.580 176.464 174.900 -0.026 0.000 1.158 190 G CA 0.997 46.114 45.100 0.029 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.545 191 C N 0.365 119.630 119.300 -0.058 0.000 2.440 191 C HA 0.091 4.549 4.460 -0.004 0.000 0.278 191 C C 2.830 177.906 174.990 0.143 0.000 1.295 191 C CA 0.337 59.357 59.018 0.004 0.000 1.738 191 C CB -0.912 26.956 27.740 0.213 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 I N 0.204 120.893 120.570 0.198 0.000 2.252 192 I HA -0.176 3.992 4.170 -0.004 0.000 0.245 192 I C 2.455 178.686 176.117 0.190 0.000 1.102 192 I CA 1.424 62.818 61.300 0.158 0.000 1.385 192 I CB -0.598 37.414 38.000 0.021 0.000 1.064 192 I HN 0.255 nan 8.210 nan 0.000 0.414 193 F N 2.465 122.427 119.950 0.019 0.000 2.095 193 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 193 F C 2.471 178.257 175.800 -0.022 0.000 1.104 193 F CA 1.347 59.361 58.000 0.024 0.000 1.232 193 F CB -0.831 38.175 39.000 0.010 0.000 0.987 193 F HN 0.013 nan 8.300 nan 0.000 0.475 194 A N -0.095 122.581 122.820 -0.239 0.000 1.933 194 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 194 A C 2.303 179.742 177.584 -0.242 0.000 1.175 194 A CA 1.757 53.546 52.037 -0.412 0.000 0.628 194 A CB -1.058 17.695 19.000 -0.412 0.000 0.814 194 A HN 0.582 nan 8.150 nan 0.000 0.444 195 E N -0.716 119.425 120.200 -0.098 0.000 2.110 195 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 195 E C 2.046 178.644 176.600 -0.004 0.000 0.988 195 E CA 1.222 57.601 56.400 -0.034 0.000 0.804 195 E CB -0.171 29.584 29.700 0.092 0.000 0.745 195 E HN 0.675 nan 8.360 nan 0.000 0.458 196 M N -0.146 119.487 119.600 0.054 0.000 2.175 196 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 196 M C 2.256 178.574 176.300 0.029 0.000 1.063 196 M CA 0.884 56.239 55.300 0.091 0.000 1.119 196 M CB 0.059 32.787 32.600 0.213 0.000 1.377 196 M HN 0.075 nan 8.290 nan 0.000 0.415 197 V N 0.167 120.058 119.914 -0.037 0.000 2.270 197 V HA -0.215 3.903 4.120 -0.004 0.000 0.245 197 V C 2.608 178.637 176.094 -0.107 0.000 1.043 197 V CA 2.365 64.610 62.300 -0.091 0.000 1.014 197 V CB -1.079 30.600 31.823 -0.239 0.000 0.645 197 V HN 0.619 nan 8.190 nan 0.000 0.447 198 T N -2.849 111.618 114.554 -0.144 0.000 3.054 198 T HA -0.008 4.340 4.350 -0.004 0.000 0.259 198 T C 1.096 175.733 174.700 -0.105 0.000 1.092 198 T CA 0.475 62.491 62.100 -0.139 0.000 1.121 198 T CB -0.090 68.664 68.868 -0.189 0.000 0.912 198 T HN 0.512 nan 8.240 nan 0.000 0.489 199 R N 0.024 120.475 120.500 -0.081 0.000 3.762 199 R HA -0.087 4.251 4.340 -0.004 0.000 0.328 199 R C -0.350 175.913 176.300 -0.062 0.000 1.164 199 R CA 0.420 56.486 56.100 -0.057 0.000 0.861 199 R CB -2.072 28.193 30.300 -0.059 0.000 1.408 199 R HN 0.466 nan 8.270 nan 0.000 0.502 200 R N -0.222 120.225 120.500 -0.089 0.000 2.584 200 R HA 0.565 4.903 4.340 -0.004 0.000 0.276 200 R C -0.610 175.600 176.300 -0.150 0.000 1.046 200 R CA -0.118 55.913 56.100 -0.115 0.000 0.906 200 R CB 1.851 32.059 30.300 -0.154 0.000 1.215 200 R HN 0.194 nan 8.270 nan 0.000 0.449 201 A N 2.509 125.229 122.820 -0.167 0.000 2.520 201 A HA -0.012 4.306 4.320 -0.004 0.000 0.235 201 A C 0.948 178.302 177.584 -0.382 0.000 1.065 201 A CA -0.082 51.821 52.037 -0.224 0.000 0.764 201 A CB 0.240 18.972 19.000 -0.447 0.000 1.002 201 A HN 0.709 nan 8.150 nan 0.000 0.502 202 L N 1.426 122.387 121.223 -0.436 0.000 2.023 202 L HA 0.173 4.511 4.340 -0.004 0.000 0.205 202 L C 0.140 176.480 176.870 -0.883 0.000 1.073 202 L CA 1.865 56.256 54.840 -0.747 0.000 0.745 202 L CB -0.340 41.158 42.059 -0.936 0.000 0.900 202 L HN 0.602 nan 8.230 nan 0.000 0.435 203 F N 0.279 120.042 119.950 -0.312 0.000 2.564 203 F HA 0.407 4.932 4.527 -0.004 0.000 0.361 203 F C -2.136 173.322 175.800 -0.570 0.000 1.161 203 F CA -2.795 55.012 58.000 -0.322 0.000 1.198 203 F CB 0.212 39.130 39.000 -0.137 0.000 1.424 203 F HN -0.025 nan 8.300 nan 0.000 0.517 204 P HA 0.128 nan 4.420 nan 0.000 0.226 204 P C 0.774 177.670 177.300 -0.674 0.000 1.783 204 P CA 0.078 62.266 63.100 -1.520 0.000 0.980 204 P CB 0.166 31.098 31.700 -1.280 0.000 1.967 205 G N 1.714 110.360 108.800 -0.258 0.000 2.441 205 G HA2 0.184 4.142 3.960 -0.004 0.000 0.243 205 G HA3 0.184 4.142 3.960 -0.004 0.000 0.243 205 G C 0.323 175.346 174.900 0.205 0.000 1.281 205 G CA -0.372 44.735 45.100 0.011 0.000 0.854 205 G HN 0.287 nan 8.290 nan 0.000 0.560 206 D N -1.442 119.019 120.400 0.101 0.000 2.501 206 D HA 0.197 4.834 4.640 -0.004 0.000 0.224 206 D C 0.502 176.827 176.300 0.042 0.000 1.202 206 D CA 0.089 54.161 54.000 0.119 0.000 0.829 206 D CB 0.148 41.004 40.800 0.094 0.000 1.023 206 D HN 0.518 nan 8.370 nan 0.000 0.499 207 S N -1.704 114.000 115.700 0.007 0.000 2.595 207 S HA 0.228 4.695 4.470 -0.004 0.000 0.270 207 S C 0.365 174.921 174.600 -0.074 0.000 1.145 207 S CA -0.789 57.388 58.200 -0.038 0.000 0.825 207 S CB 1.207 64.370 63.200 -0.061 0.000 1.107 207 S HN -0.129 nan 8.310 nan 0.000 0.461 208 E N 0.006 120.153 120.200 -0.089 0.000 2.110 208 E HA -0.108 4.240 4.350 -0.004 0.000 0.193 208 E C 1.490 177.957 176.600 -0.221 0.000 0.988 208 E CA 1.410 57.740 56.400 -0.117 0.000 0.804 208 E CB -0.202 29.444 29.700 -0.089 0.000 0.745 208 E HN 0.572 nan 8.360 nan 0.000 0.458 209 I N 1.355 121.753 120.570 -0.287 0.000 2.500 209 I HA -0.170 3.998 4.170 -0.004 0.000 0.252 209 I C 1.811 177.546 176.117 -0.638 0.000 1.142 209 I CA 1.275 62.242 61.300 -0.556 0.000 1.451 209 I CB 0.008 37.678 38.000 -0.550 0.000 1.093 209 I HN -0.064 nan 8.210 nan 0.000 0.430 210 D N -0.691 119.505 120.400 -0.341 0.000 2.178 210 D HA -0.253 4.385 4.640 -0.004 0.000 0.202 210 D C 2.113 178.297 176.300 -0.194 0.000 0.974 210 D CA 0.941 54.811 54.000 -0.218 0.000 0.841 210 D CB 0.040 40.776 40.800 -0.106 0.000 0.953 210 D HN 0.302 nan 8.370 nan 0.000 0.478 211 Q N -0.240 119.447 119.800 -0.188 0.000 2.046 211 Q HA -0.047 4.291 4.340 -0.004 0.000 0.200 211 Q C 1.942 177.785 176.000 -0.263 0.000 0.975 211 Q CA 1.011 56.726 55.803 -0.147 0.000 0.836 211 Q CB -0.570 28.126 28.738 -0.071 0.000 0.896 211 Q HN 0.380 nan 8.270 nan 0.000 0.428 212 L N -0.503 120.494 121.223 -0.377 0.000 2.046 212 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 212 L C 1.822 178.260 176.870 -0.719 0.000 1.077 212 L CA 1.644 56.128 54.840 -0.594 0.000 0.747 212 L CB -0.648 41.000 42.059 -0.686 0.000 0.896 212 L HN 0.237 nan 8.230 nan 0.000 0.432 213 F N -0.053 119.482 119.950 -0.690 0.000 2.293 213 F HA -0.052 4.473 4.527 -0.004 0.000 0.300 213 F C 2.609 178.077 175.800 -0.553 0.000 1.086 213 F CA 0.817 58.472 58.000 -0.574 0.000 1.375 213 F CB -0.946 37.895 39.000 -0.265 0.000 1.045 213 F HN 0.122 nan 8.300 nan 0.000 0.516 214 R N 0.048 120.412 120.500 -0.228 0.000 2.092 214 R HA -0.093 4.245 4.340 -0.004 0.000 0.231 214 R C 2.263 178.402 176.300 -0.267 0.000 1.119 214 R CA 1.154 57.131 56.100 -0.205 0.000 0.970 214 R CB -0.372 29.880 30.300 -0.080 0.000 0.864 214 R HN 0.244 nan 8.270 nan 0.000 0.440 215 I N -0.045 120.230 120.570 -0.492 0.000 2.202 215 I HA -0.268 3.899 4.170 -0.004 0.000 0.242 215 I C 1.712 177.862 176.117 0.055 0.000 1.091 215 I CA 1.086 61.982 61.300 -0.672 0.000 1.368 215 I CB -0.258 37.498 38.000 -0.407 0.000 1.058 215 I HN 0.054 nan 8.210 nan 0.000 0.410 216 F N 1.513 121.427 119.950 -0.060 0.000 2.126 216 F HA -0.171 4.354 4.527 -0.005 0.000 0.299 216 F C 2.689 178.466 175.800 -0.039 0.000 1.096 216 F CA 1.298 59.352 58.000 0.090 0.000 1.255 216 F CB -1.215 37.886 39.000 0.168 0.000 0.997 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.789 119.558 120.500 -0.256 0.000 2.120 217 R HA -0.105 4.233 4.340 -0.004 0.000 0.234 217 R C 1.982 178.223 176.300 -0.098 0.000 1.123 217 R CA 1.829 57.633 56.100 -0.494 0.000 0.975 217 R CB -0.721 29.119 30.300 -0.766 0.000 0.866 217 R HN 0.244 nan 8.270 nan 0.000 0.446 218 T N 0.752 115.329 114.554 0.037 0.000 2.866 218 T HA 0.103 4.451 4.350 -0.004 0.000 0.250 218 T C 1.652 176.456 174.700 0.174 0.000 1.033 218 T CA 0.646 62.819 62.100 0.122 0.000 1.145 218 T CB 0.108 69.153 68.868 0.294 0.000 0.866 218 T HN 0.088 nan 8.240 nan 0.000 0.434 219 L N 0.734 122.105 121.223 0.247 0.000 2.592 219 L HA 0.379 4.717 4.340 -0.004 0.000 0.227 219 L C 1.124 178.234 176.870 0.399 0.000 1.127 219 L CA -0.234 54.783 54.840 0.294 0.000 0.884 219 L CB -0.655 41.514 42.059 0.184 0.000 1.065 219 L HN 0.449 nan 8.230 nan 0.000 0.457 220 G N 0.266 109.276 108.800 0.350 0.000 2.785 220 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.686 220 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.686 220 G C -0.240 174.771 174.900 0.184 0.000 1.155 220 G CA -0.865 44.410 45.100 0.290 0.000 0.760 220 G HN -0.054 nan 8.290 nan 0.000 0.624 221 T N 5.139 119.704 114.554 0.018 0.000 2.829 221 T HA 0.425 4.773 4.350 -0.004 0.000 0.293 221 T C -1.122 173.323 174.700 -0.424 0.000 0.970 221 T CA 0.440 62.271 62.100 -0.448 0.000 1.168 221 T CB 0.913 69.618 68.868 -0.272 0.000 0.911 221 T HN 0.650 nan 8.240 nan 0.000 0.535 222 P HA 0.289 nan 4.420 nan 0.000 0.271 222 P C -0.932 176.222 177.300 -0.244 0.000 1.218 222 P CA -0.383 62.399 63.100 -0.531 0.000 0.780 222 P CB 0.867 32.079 31.700 -0.813 0.000 0.901 223 D N -0.259 120.067 120.400 -0.124 0.000 2.732 223 D HA 0.190 4.828 4.640 -0.004 0.000 0.292 223 D C 0.787 177.043 176.300 -0.074 0.000 1.135 223 D CA -0.590 53.347 54.000 -0.105 0.000 1.071 223 D CB 0.089 40.857 40.800 -0.053 0.000 1.457 223 D HN 0.096 nan 8.370 nan 0.000 0.547 224 E N -0.442 119.704 120.200 -0.090 0.000 2.268 224 E HA -0.041 4.307 4.350 -0.004 0.000 0.195 224 E C 1.979 178.584 176.600 0.008 0.000 0.995 224 E CA 0.484 56.849 56.400 -0.058 0.000 0.836 224 E CB -0.127 29.527 29.700 -0.077 0.000 0.763 224 E HN 0.349 nan 8.360 nan 0.000 0.491 225 V N 1.080 121.003 119.914 0.015 0.000 2.270 225 V HA -0.197 3.921 4.120 -0.004 0.000 0.245 225 V C 2.553 178.685 176.094 0.064 0.000 1.043 225 V CA 1.874 64.194 62.300 0.033 0.000 1.014 225 V CB -0.546 31.294 31.823 0.029 0.000 0.645 225 V HN 0.250 nan 8.190 nan 0.000 0.447 226 V N -4.840 115.131 119.914 0.095 0.000 3.174 226 V HA 0.109 4.227 4.120 -0.004 0.000 0.254 226 V C 0.782 177.008 176.094 0.220 0.000 1.120 226 V CA 0.330 62.711 62.300 0.137 0.000 1.114 226 V CB 0.132 32.060 31.823 0.175 0.000 0.756 226 V HN 0.582 nan 8.190 nan 0.000 0.467 227 W N 2.618 123.911 121.300 -0.013 0.000 2.387 227 W HA 0.611 5.268 4.660 -0.004 0.000 0.285 227 W C -3.318 173.176 176.519 -0.041 0.000 1.011 227 W CA -3.422 53.919 57.345 -0.007 0.000 1.576 227 W CB 0.756 30.201 29.460 -0.025 0.000 1.540 227 W HN 0.132 nan 8.180 nan 0.000 0.383 228 P HA 0.165 nan 4.420 nan 0.000 0.261 228 P C 0.888 178.223 177.300 0.057 0.000 1.183 228 P CA 2.497 65.669 63.100 0.120 0.000 0.761 228 P CB 0.584 32.352 31.700 0.113 0.000 0.785 229 G N 2.066 110.807 108.800 -0.100 0.000 2.195 229 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.246 229 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.246 229 G C 1.002 175.666 174.900 -0.394 0.000 0.984 229 G CA 0.137 45.135 45.100 -0.170 0.000 0.633 229 G HN 0.513 nan 8.290 nan 0.000 0.525 230 V N 1.838 121.357 119.914 -0.657 0.000 2.332 230 V HA -0.145 3.973 4.120 -0.004 0.000 0.248 230 V C 3.017 178.573 176.094 -0.896 0.000 1.055 230 V CA 3.979 65.665 62.300 -1.024 0.000 1.038 230 V CB -0.632 30.515 31.823 -1.126 0.000 0.651 230 V HN 1.124 nan 8.190 nan 0.000 0.450 231 T N -3.017 110.989 114.554 -0.914 0.000 3.051 231 T HA -0.063 4.285 4.350 -0.004 0.000 0.269 231 T C 1.607 175.995 174.700 -0.518 0.000 1.127 231 T CA 1.421 62.808 62.100 -1.189 0.000 1.107 231 T CB -0.321 68.117 68.868 -0.717 0.000 0.898 231 T HN 0.490 nan 8.240 nan 0.000 0.517 232 S N 0.802 116.294 115.700 -0.347 0.000 2.556 232 S HA 0.377 4.845 4.470 -0.004 0.000 0.216 232 S C 0.709 175.243 174.600 -0.110 0.000 0.970 232 S CA -0.286 57.814 58.200 -0.166 0.000 0.912 232 S CB -0.280 62.843 63.200 -0.128 0.000 0.790 232 S HN 0.520 nan 8.310 nan 0.000 0.504 233 M N 1.935 121.447 119.600 -0.146 0.000 2.238 233 M HA 0.144 4.622 4.480 -0.004 0.000 0.347 233 M C -1.623 174.693 176.300 0.027 0.000 1.173 233 M CA -1.673 53.592 55.300 -0.058 0.000 1.147 233 M CB -0.237 32.303 32.600 -0.100 0.000 1.547 233 M HN -0.145 nan 8.290 nan 0.000 0.455 234 P HA -0.231 nan 4.420 nan 0.000 0.219 234 P C 0.249 177.572 177.300 0.039 0.000 1.161 234 P CA 1.631 64.749 63.100 0.030 0.000 0.909 234 P CB 0.108 31.824 31.700 0.026 0.000 0.793 235 D N -3.695 116.747 120.400 0.070 0.000 2.368 235 D HA 0.027 4.665 4.640 -0.004 0.000 0.218 235 D C 0.294 176.640 176.300 0.077 0.000 1.112 235 D CA -0.210 53.831 54.000 0.068 0.000 0.834 235 D CB -0.457 40.399 40.800 0.093 0.000 0.953 235 D HN 0.246 nan 8.370 nan 0.000 0.505 236 Y N 2.396 122.673 120.300 -0.039 0.000 2.411 236 Y HA 0.127 4.675 4.550 -0.003 0.000 0.333 236 Y C -0.010 175.625 175.900 -0.441 0.000 1.186 236 Y CA 0.008 58.027 58.100 -0.135 0.000 1.381 236 Y CB 0.542 38.942 38.460 -0.100 0.000 1.273 236 Y HN -0.360 nan 8.280 nan 0.000 0.546 237 K N 7.417 126.696 120.400 -1.869 0.000 2.426 237 K HA 0.262 4.580 4.320 -0.004 0.000 0.254 237 K C -2.428 173.413 176.600 -1.266 0.000 0.936 237 K CA -1.948 53.571 56.287 -1.281 0.000 0.801 237 K CB 1.660 33.502 32.500 -1.097 0.000 1.139 237 K HN 0.381 nan 8.250 nan 0.000 0.424 238 P HA -0.160 nan 4.420 nan 0.000 0.221 238 P C 0.925 178.086 177.300 -0.230 0.000 1.145 238 P CA 1.161 64.121 63.100 -0.233 0.000 0.795 238 P CB 0.270 31.934 31.700 -0.060 0.000 0.775 239 S N -2.503 113.035 115.700 -0.270 0.000 2.607 239 S HA -0.013 4.455 4.470 -0.004 0.000 0.224 239 S C 0.576 175.153 174.600 -0.039 0.000 0.969 239 S CA -0.126 57.991 58.200 -0.138 0.000 0.927 239 S CB -1.145 61.993 63.200 -0.102 0.000 0.772 239 S HN -0.128 nan 8.310 nan 0.000 0.533 240 F N 3.490 123.340 119.950 -0.167 0.000 2.607 240 F HA 0.345 4.870 4.527 -0.003 0.000 0.374 240 F C -2.031 173.596 175.800 -0.289 0.000 1.104 240 F CA -2.636 55.287 58.000 -0.129 0.000 1.296 240 F CB -0.619 38.355 39.000 -0.044 0.000 1.085 240 F HN 0.041 nan 8.300 nan 0.000 0.584 241 P HA 0.035 nan 4.420 nan 0.000 0.269 241 P C -0.753 176.137 177.300 -0.683 0.000 1.209 241 P CA -0.162 62.498 63.100 -0.734 0.000 0.776 241 P CB 0.523 31.367 31.700 -1.427 0.000 0.876 242 K N 2.976 123.057 120.400 -0.532 0.000 2.300 242 K HA 0.235 4.553 4.320 -0.004 0.000 0.264 242 K C -0.484 175.954 176.600 -0.269 0.000 1.083 242 K CA -0.008 56.102 56.287 -0.296 0.000 0.958 242 K CB 0.314 32.717 32.500 -0.163 0.000 1.318 242 K HN 0.517 nan 8.250 nan 0.000 0.448 243 W N 0.947 122.215 121.300 -0.053 0.000 2.381 243 W HA 0.424 5.081 4.660 -0.005 0.000 0.329 243 W C 0.486 177.010 176.519 0.008 0.000 1.157 243 W CA -1.046 56.291 57.345 -0.013 0.000 1.240 243 W CB 1.268 30.736 29.460 0.013 0.000 1.199 243 W HN 0.403 nan 8.180 nan 0.000 0.579 244 A N 3.244 126.220 122.820 0.260 0.000 2.340 244 A HA 0.416 4.734 4.320 -0.004 0.000 0.268 244 A C 0.260 177.954 177.584 0.183 0.000 1.100 244 A CA -0.583 51.557 52.037 0.171 0.000 0.803 244 A CB 0.409 19.484 19.000 0.124 0.000 1.043 244 A HN 0.685 nan 8.150 nan 0.000 0.488 245 R N 1.186 121.786 120.500 0.166 0.000 2.543 245 R HA 0.146 4.484 4.340 -0.004 0.000 0.277 245 R C -0.505 175.877 176.300 0.138 0.000 1.074 245 R CA -0.183 56.024 56.100 0.178 0.000 1.076 245 R CB 0.352 30.768 30.300 0.193 0.000 0.993 245 R HN 0.754 nan 8.270 nan 0.000 0.459 246 Q N 1.900 121.774 119.800 0.123 0.000 2.227 246 Q HA 0.069 4.407 4.340 -0.004 0.000 0.245 246 Q C -0.673 175.380 176.000 0.089 0.000 0.926 246 Q CA -0.403 55.447 55.803 0.078 0.000 0.895 246 Q CB 1.097 29.853 28.738 0.031 0.000 1.230 246 Q HN 0.617 nan 8.270 nan 0.000 0.450 247 D N 0.917 121.356 120.400 0.065 0.000 2.533 247 D HA -0.119 4.519 4.640 -0.004 0.000 0.236 247 D C 0.365 176.714 176.300 0.082 0.000 1.137 247 D CA 0.343 54.391 54.000 0.080 0.000 0.867 247 D CB 0.363 41.189 40.800 0.043 0.000 1.170 247 D HN 0.469 nan 8.370 nan 0.000 0.474 248 F N 2.093 122.029 119.950 -0.024 0.000 2.407 248 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 248 F C 2.487 178.239 175.800 -0.079 0.000 1.097 248 F CA 1.183 59.150 58.000 -0.054 0.000 1.422 248 F CB 0.189 39.154 39.000 -0.057 0.000 1.067 248 F HN 0.412 nan 8.300 nan 0.000 0.539 249 S N -0.941 114.797 115.700 0.063 0.000 2.555 249 S HA -0.148 4.320 4.470 -0.004 0.000 0.230 249 S C 1.747 176.296 174.600 -0.085 0.000 0.978 249 S CA 0.622 58.817 58.200 -0.008 0.000 0.934 249 S CB -0.401 62.807 63.200 0.014 0.000 0.766 249 S HN 0.500 nan 8.310 nan 0.000 0.533 250 K N 0.671 121.002 120.400 -0.116 0.000 2.367 250 K HA 0.269 4.587 4.320 -0.004 0.000 0.194 250 K C 1.167 177.637 176.600 -0.217 0.000 1.027 250 K CA 0.272 56.479 56.287 -0.133 0.000 1.075 250 K CB 0.244 32.688 32.500 -0.094 0.000 0.845 250 K HN 0.283 nan 8.250 nan 0.000 0.529 251 V N 0.659 120.370 119.914 -0.338 0.000 2.500 251 V HA -0.060 4.058 4.120 -0.004 0.000 0.243 251 V C 1.207 177.038 176.094 -0.439 0.000 1.039 251 V CA 1.116 63.138 62.300 -0.463 0.000 1.053 251 V CB 1.039 32.405 31.823 -0.762 0.000 0.695 251 V HN 0.301 nan 8.190 nan 0.000 0.463 252 V N -1.665 118.005 119.914 -0.406 0.000 2.711 252 V HA 0.466 4.584 4.120 -0.004 0.000 0.335 252 V C -2.584 173.372 176.094 -0.230 0.000 1.235 252 V CA -1.702 60.395 62.300 -0.339 0.000 1.250 252 V CB 0.296 31.869 31.823 -0.417 0.000 1.469 252 V HN 0.287 nan 8.190 nan 0.000 0.646 253 P HA 0.368 nan 4.420 nan 0.000 0.275 253 P C -2.352 174.881 177.300 -0.112 0.000 1.228 253 P CA -0.862 62.165 63.100 -0.121 0.000 0.786 253 P CB 1.193 32.832 31.700 -0.102 0.000 0.927 254 P HA 0.222 nan 4.420 nan 0.000 0.253 254 P C -0.117 177.153 177.300 -0.049 0.000 1.863 254 P CA -0.650 62.415 63.100 -0.059 0.000 1.145 254 P CB 0.062 31.739 31.700 -0.039 0.000 1.666 255 L N 2.424 123.599 121.223 -0.081 0.000 2.525 255 L HA 0.044 4.382 4.340 -0.004 0.000 0.278 255 L C 0.418 177.267 176.870 -0.034 0.000 1.218 255 L CA 0.338 55.136 54.840 -0.070 0.000 0.878 255 L CB -0.141 41.811 42.059 -0.178 0.000 1.127 255 L HN 0.136 nan 8.230 nan 0.000 0.492 256 D N 1.866 122.277 120.400 0.018 0.000 2.363 256 D HA 0.000 4.638 4.640 -0.004 0.000 0.240 256 D C 0.829 177.135 176.300 0.010 0.000 1.236 256 D CA -0.117 53.904 54.000 0.036 0.000 0.927 256 D CB 0.420 41.277 40.800 0.095 0.000 1.150 256 D HN 0.635 nan 8.370 nan 0.000 0.458 257 E N -0.136 120.078 120.200 0.024 0.000 2.118 257 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 257 E C 1.090 177.703 176.600 0.021 0.000 0.992 257 E CA 1.534 57.944 56.400 0.016 0.000 0.804 257 E CB -0.316 29.398 29.700 0.024 0.000 0.741 257 E HN 0.493 nan 8.360 nan 0.000 0.458 258 D N -0.700 119.748 120.400 0.080 0.000 2.104 258 D HA -0.127 4.511 4.640 -0.004 0.000 0.194 258 D C 1.826 178.047 176.300 -0.132 0.000 0.994 258 D CA 1.571 55.672 54.000 0.169 0.000 0.830 258 D CB -0.667 40.344 40.800 0.351 0.000 0.959 258 D HN 0.393 nan 8.370 nan 0.000 0.452 259 G N 0.828 109.384 108.800 -0.408 0.000 2.421 259 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.216 259 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.216 259 G C 1.702 176.363 174.900 -0.399 0.000 1.171 259 G CA 0.336 44.906 45.100 -0.884 0.000 0.775 259 G HN 0.223 nan 8.290 nan 0.000 0.543 260 R N 0.342 120.721 120.500 -0.203 0.000 2.120 260 R HA -0.040 4.298 4.340 -0.004 0.000 0.234 260 R C 2.860 179.053 176.300 -0.177 0.000 1.123 260 R CA 1.288 57.351 56.100 -0.062 0.000 0.975 260 R CB -0.464 29.867 30.300 0.052 0.000 0.866 260 R HN 0.428 nan 8.270 nan 0.000 0.446 261 S N 1.211 116.819 115.700 -0.153 0.000 2.355 261 S HA -0.121 4.347 4.470 -0.004 0.000 0.222 261 S C 1.946 176.449 174.600 -0.162 0.000 1.031 261 S CA 0.964 59.098 58.200 -0.109 0.000 0.993 261 S CB -0.146 63.116 63.200 0.103 0.000 0.859 261 S HN 0.238 nan 8.310 nan 0.000 0.453 262 L N 1.480 122.486 121.223 -0.361 0.000 2.046 262 L HA 0.068 4.406 4.340 -0.004 0.000 0.208 262 L C 2.187 178.919 176.870 -0.230 0.000 1.077 262 L CA 1.818 56.340 54.840 -0.531 0.000 0.747 262 L CB -1.027 40.471 42.059 -0.934 0.000 0.896 262 L HN 0.469 nan 8.230 nan 0.000 0.432 263 L N -0.399 120.747 121.223 -0.128 0.000 2.046 263 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 263 L C 2.755 179.545 176.870 -0.134 0.000 1.077 263 L CA 2.197 57.031 54.840 -0.010 0.000 0.747 263 L CB -0.923 41.153 42.059 0.028 0.000 0.896 263 L HN 0.608 nan 8.230 nan 0.000 0.432 264 S N -1.528 113.926 115.700 -0.409 0.000 2.382 264 S HA -0.259 4.208 4.470 -0.004 0.000 0.228 264 S C 1.880 176.080 174.600 -0.666 0.000 1.027 264 S CA 1.292 59.080 58.200 -0.687 0.000 0.991 264 S CB -0.715 61.831 63.200 -1.090 0.000 0.823 264 S HN 0.684 nan 8.310 nan 0.000 0.469 265 Q N 0.192 119.663 119.800 -0.548 0.000 2.230 265 Q HA 0.171 4.509 4.340 -0.004 0.000 0.202 265 Q C 2.091 177.905 176.000 -0.310 0.000 0.963 265 Q CA 1.108 56.553 55.803 -0.596 0.000 0.866 265 Q CB -0.296 28.347 28.738 -0.157 0.000 0.931 265 Q HN 0.643 nan 8.270 nan 0.000 0.452 266 M N -0.251 119.236 119.600 -0.188 0.000 2.492 266 M HA -0.021 4.457 4.480 -0.004 0.000 0.262 266 M C 1.101 177.343 176.300 -0.097 0.000 1.090 266 M CA 0.923 56.185 55.300 -0.064 0.000 1.110 266 M CB 0.407 32.996 32.600 -0.017 0.000 1.407 266 M HN 0.136 nan 8.290 nan 0.000 0.470 267 L N -1.016 120.078 121.223 -0.217 0.000 2.818 267 L HA 0.177 4.515 4.340 -0.004 0.000 0.243 267 L C 0.046 176.922 176.870 0.010 0.000 1.185 267 L CA -0.496 54.173 54.840 -0.285 0.000 0.988 267 L CB -0.418 41.390 42.059 -0.419 0.000 1.292 267 L HN 0.144 nan 8.230 nan 0.000 0.519 268 H N -0.509 118.590 119.070 0.048 0.000 3.001 268 H HA -0.058 4.496 4.556 -0.004 0.000 0.334 268 H C 0.631 175.985 175.328 0.043 0.000 1.034 268 H CA 0.537 56.604 56.048 0.032 0.000 1.420 268 H CB 0.692 30.462 29.762 0.014 0.000 1.405 268 H HN 0.028 nan 8.280 nan 0.000 0.593 269 Y N 0.746 121.125 120.300 0.132 0.000 2.114 269 Y HA -0.201 4.347 4.550 -0.004 0.000 0.284 269 Y C 1.459 176.767 175.900 -0.987 0.000 1.143 269 Y CA 1.591 59.543 58.100 -0.248 0.000 1.135 269 Y CB -0.086 38.360 38.460 -0.022 0.000 0.980 269 Y HN 0.574 nan 8.280 nan 0.000 0.499 270 D N 0.790 120.813 120.400 -0.628 0.000 2.346 270 D HA 0.013 4.651 4.640 -0.004 0.000 0.267 270 D C -1.942 174.137 176.300 -0.369 0.000 1.320 270 D CA -1.748 51.769 54.000 -0.804 0.000 0.951 270 D CB 0.945 41.556 40.800 -0.316 0.000 1.079 270 D HN 0.065 nan 8.370 nan 0.000 0.509 271 P HA -0.175 nan 4.420 nan 0.000 0.217 271 P C 1.092 178.397 177.300 0.007 0.000 1.148 271 P CA 0.931 63.990 63.100 -0.069 0.000 0.834 271 P CB 0.204 31.920 31.700 0.026 0.000 0.783 272 N N -1.250 117.453 118.700 0.004 0.000 2.457 272 N HA -0.067 4.671 4.740 -0.004 0.000 0.180 272 N C 1.203 176.728 175.510 0.025 0.000 1.050 272 N CA 0.727 53.797 53.050 0.032 0.000 0.906 272 N CB 0.135 38.650 38.487 0.048 0.000 0.968 272 N HN 0.084 nan 8.380 nan 0.000 0.445 273 K N 0.613 121.013 120.400 -0.000 0.000 2.348 273 K HA 0.082 4.400 4.320 -0.004 0.000 0.194 273 K C 0.615 177.283 176.600 0.113 0.000 1.052 273 K CA -0.153 56.132 56.287 -0.003 0.000 1.004 273 K CB 0.324 32.745 32.500 -0.132 0.000 0.873 273 K HN 0.091 nan 8.250 nan 0.000 0.523 274 R N 1.864 122.447 120.500 0.138 0.000 2.585 274 R HA 0.047 4.385 4.340 -0.004 0.000 0.275 274 R C 0.159 176.562 176.300 0.172 0.000 1.018 274 R CA -0.000 56.224 56.100 0.207 0.000 1.072 274 R CB 0.108 30.510 30.300 0.170 0.000 0.953 274 R HN 0.070 nan 8.270 nan 0.000 0.419 275 I N 3.584 124.256 120.570 0.170 0.000 2.752 275 I HA -0.075 4.093 4.170 -0.004 0.000 0.287 275 I C 0.383 176.583 176.117 0.139 0.000 1.188 275 I CA 0.459 61.846 61.300 0.145 0.000 1.427 275 I CB 0.743 38.822 38.000 0.131 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.585 276 S N 5.805 121.585 115.700 0.133 0.000 2.645 276 S HA 0.428 4.896 4.470 -0.004 0.000 0.266 276 S C 1.061 175.750 174.600 0.148 0.000 1.258 276 S CA -0.184 58.103 58.200 0.145 0.000 0.990 276 S CB 1.584 64.857 63.200 0.123 0.000 0.967 276 S HN 0.809 nan 8.310 nan 0.000 0.556 277 A N 1.130 124.050 122.820 0.167 0.000 1.902 277 A HA -0.054 4.263 4.320 -0.004 0.000 0.217 277 A C 2.117 179.736 177.584 0.057 0.000 1.181 277 A CA 1.934 54.030 52.037 0.098 0.000 0.623 277 A CB -1.062 17.970 19.000 0.054 0.000 0.818 277 A HN 0.849 nan 8.150 nan 0.000 0.443 278 K N 0.228 120.668 120.400 0.068 0.000 2.002 278 K HA -0.023 4.295 4.320 -0.004 0.000 0.209 278 K C 2.044 178.692 176.600 0.080 0.000 1.048 278 K CA 1.809 58.127 56.287 0.051 0.000 0.930 278 K CB -0.670 31.864 32.500 0.057 0.000 0.714 278 K HN 0.322 nan 8.250 nan 0.000 0.438 279 A N 0.490 123.372 122.820 0.103 0.000 1.902 279 A HA -0.061 4.257 4.320 -0.004 0.000 0.217 279 A C 2.369 180.061 177.584 0.180 0.000 1.181 279 A CA 2.122 54.235 52.037 0.127 0.000 0.623 279 A CB -1.140 17.933 19.000 0.121 0.000 0.818 279 A HN 0.431 nan 8.150 nan 0.000 0.443 280 A N -0.179 122.752 122.820 0.184 0.000 1.940 280 A HA -0.102 4.216 4.320 -0.004 0.000 0.219 280 A C 2.071 179.881 177.584 0.377 0.000 1.176 280 A CA 1.562 53.758 52.037 0.265 0.000 0.631 280 A CB -0.660 18.465 19.000 0.208 0.000 0.814 280 A HN 0.503 nan 8.150 nan 0.000 0.446 281 L N -1.225 120.117 121.223 0.197 0.000 2.353 281 L HA -0.141 4.197 4.340 -0.004 0.000 0.220 281 L C 2.600 179.679 176.870 0.348 0.000 1.133 281 L CA 0.804 55.733 54.840 0.149 0.000 0.798 281 L CB -0.290 41.727 42.059 -0.070 0.000 0.922 281 L HN 0.442 nan 8.230 nan 0.000 0.445 282 A N -2.389 120.613 122.820 0.302 0.000 2.275 282 A HA -0.020 4.298 4.320 -0.004 0.000 0.212 282 A C 0.896 178.657 177.584 0.295 0.000 1.201 282 A CA -0.200 51.994 52.037 0.261 0.000 0.843 282 A CB -0.464 18.633 19.000 0.163 0.000 0.873 282 A HN 0.290 nan 8.150 nan 0.000 0.492 283 H N 0.903 120.149 119.070 0.294 0.000 2.928 283 H HA 0.090 4.644 4.556 -0.004 0.000 0.338 283 H C -1.786 173.653 175.328 0.185 0.000 1.047 283 H CA -1.144 55.031 56.048 0.211 0.000 1.435 283 H CB 1.107 30.982 29.762 0.188 0.000 1.428 283 H HN -0.000 nan 8.280 nan 0.000 0.590 284 P HA -0.195 nan 4.420 nan 0.000 0.218 284 P C 1.381 178.811 177.300 0.217 0.000 1.146 284 P CA 0.904 64.056 63.100 0.086 0.000 0.820 284 P CB -0.199 31.469 31.700 -0.053 0.000 0.778 285 F N -0.482 119.606 119.950 0.230 0.000 2.192 285 F HA -0.155 4.370 4.527 -0.003 0.000 0.301 285 F C 1.304 176.942 175.800 -0.269 0.000 1.079 285 F CA 1.337 59.258 58.000 -0.132 0.000 1.303 285 F CB -0.676 38.040 39.000 -0.473 0.000 1.024 285 F HN -0.166 nan 8.300 nan 0.000 0.494 286 F N 0.052 120.023 119.950 0.034 0.000 2.664 286 F HA 0.157 4.682 4.527 -0.003 0.000 0.301 286 F C 2.156 177.842 175.800 -0.189 0.000 1.126 286 F CA -0.049 57.838 58.000 -0.188 0.000 1.373 286 F CB -1.061 37.918 39.000 -0.035 0.000 1.042 286 F HN 0.081 nan 8.300 nan 0.000 0.535 287 Q N 1.121 120.930 119.800 0.016 0.000 2.124 287 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 287 Q C 0.768 176.727 176.000 -0.068 0.000 0.977 287 Q CA 1.799 57.598 55.803 -0.007 0.000 0.850 287 Q CB -0.039 28.701 28.738 0.004 0.000 0.901 287 Q HN 0.476 nan 8.270 nan 0.000 0.429 288 D N -0.227 120.105 120.400 -0.114 0.000 2.615 288 D HA 0.036 4.674 4.640 -0.004 0.000 0.236 288 D C 0.003 176.200 176.300 -0.172 0.000 1.233 288 D CA -0.310 53.615 54.000 -0.125 0.000 0.829 288 D CB -0.122 40.615 40.800 -0.105 0.000 1.024 288 D HN -0.041 nan 8.370 nan 0.000 0.490 289 V N 1.402 121.184 119.914 -0.220 0.000 2.637 289 V HA 0.404 4.522 4.120 -0.004 0.000 0.296 289 V C 0.378 176.329 176.094 -0.239 0.000 1.046 289 V CA 0.657 62.792 62.300 -0.275 0.000 1.066 289 V CB 0.865 32.398 31.823 -0.484 0.000 0.968 289 V HN 0.603 nan 8.190 nan 0.000 0.483 290 T N 3.194 117.640 114.554 -0.180 0.000 2.742 290 T HA 0.499 4.847 4.350 -0.004 0.000 0.282 290 T C -0.469 174.173 174.700 -0.097 0.000 1.025 290 T CA -0.841 61.183 62.100 -0.126 0.000 1.020 290 T CB 1.620 70.430 68.868 -0.095 0.000 1.317 290 T HN 0.609 nan 8.240 nan 0.000 0.538 291 K N 2.213 122.575 120.400 -0.064 0.000 2.762 291 K HA 0.348 4.666 4.320 -0.004 0.000 0.180 291 K C -2.359 174.216 176.600 -0.041 0.000 1.067 291 K CA -1.736 54.530 56.287 -0.036 0.000 0.973 291 K CB 0.490 32.986 32.500 -0.008 0.000 1.290 291 K HN 0.522 nan 8.250 nan 0.000 0.604 292 P HA 0.084 nan 4.420 nan 0.000 0.274 292 P C -0.342 176.925 177.300 -0.055 0.000 1.256 292 P CA -0.508 62.555 63.100 -0.062 0.000 0.795 292 P CB 1.006 32.660 31.700 -0.076 0.000 1.038 293 V N -2.702 117.188 119.914 -0.041 0.000 2.581 293 V HA 0.636 4.754 4.120 -0.004 0.000 0.303 293 V C -2.236 173.853 176.094 -0.007 0.000 1.041 293 V CA -2.172 60.114 62.300 -0.023 0.000 0.907 293 V CB 1.041 32.852 31.823 -0.021 0.000 0.994 293 V HN 0.531 nan 8.190 nan 0.000 0.442 294 P HA 0.366 nan 4.420 nan 0.000 0.282 294 P C -1.148 176.242 177.300 0.149 0.000 1.259 294 P CA -0.325 62.817 63.100 0.070 0.000 0.826 294 P CB 0.968 32.580 31.700 -0.146 0.000 1.064 295 H N 1.560 120.710 119.070 0.133 0.000 2.641 295 H HA 0.403 4.956 4.556 -0.004 0.000 0.295 295 H C -0.434 174.979 175.328 0.142 0.000 1.070 295 H CA -0.656 55.453 56.048 0.103 0.000 1.257 295 H CB 0.238 30.057 29.762 0.095 0.000 1.393 295 H HN 0.232 nan 8.280 nan 0.000 0.464 296 L N 4.664 125.989 121.223 0.170 0.000 2.334 296 L HA 0.401 4.739 4.340 -0.004 0.000 0.275 296 L C 0.521 177.377 176.870 -0.023 0.000 1.036 296 L CA -0.737 54.147 54.840 0.072 0.000 0.807 296 L CB 1.762 43.838 42.059 0.028 0.000 1.231 296 L HN 0.520 nan 8.230 nan 0.000 0.438 297 R N 3.861 124.352 120.500 -0.016 0.000 2.575 297 R HA 0.427 4.765 4.340 -0.004 0.000 0.281 297 R C -0.718 175.588 176.300 0.009 0.000 1.272 297 R CA -0.440 55.636 56.100 -0.041 0.000 1.417 297 R CB 0.111 30.383 30.300 -0.047 0.000 1.121 297 R HN 0.638 nan 8.270 nan 0.000 0.583 298 L N 0.000 121.229 121.223 0.010 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 298 L CA 0.000 54.866 54.840 0.044 0.000 0.813 298 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502