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 2vto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX HEVVTLWYRA 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.449 32.600 -0.251 0.000 1.302 2 E N 1.745 121.926 120.200 -0.033 0.000 2.147 2 E HA -0.144 4.204 4.350 -0.002 0.000 0.199 2 E C 0.874 177.408 176.600 -0.110 0.000 1.005 2 E CA 2.098 58.465 56.400 -0.055 0.000 0.810 2 E CB -0.193 29.475 29.700 -0.053 0.000 0.736 2 E HN 0.624 nan 8.360 nan 0.000 0.460 3 N N -0.393 118.194 118.700 -0.188 0.000 2.461 3 N HA 0.012 4.751 4.740 -0.002 0.000 0.188 3 N C -0.573 174.514 175.510 -0.705 0.000 1.134 3 N CA 0.357 53.140 53.050 -0.444 0.000 0.878 3 N CB 0.237 38.377 38.487 -0.578 0.000 0.972 3 N HN 0.101 nan 8.380 nan 0.000 0.456 4 F N 0.904 120.793 119.950 -0.101 0.000 2.540 4 F HA 0.265 4.791 4.527 -0.002 0.000 0.317 4 F C -0.011 175.731 175.800 -0.097 0.000 1.104 4 F CA -1.189 56.753 58.000 -0.098 0.000 0.913 4 F CB 1.527 40.457 39.000 -0.118 0.000 1.170 4 F HN -0.154 nan 8.300 nan 0.000 0.450 5 Q N 2.513 122.368 119.800 0.092 0.000 2.372 5 Q HA 0.409 4.747 4.340 -0.002 0.000 0.259 5 Q C -1.153 174.860 176.000 0.022 0.000 0.993 5 Q CA -1.024 54.794 55.803 0.025 0.000 0.854 5 Q CB 1.520 30.256 28.738 -0.004 0.000 1.231 5 Q HN 0.552 nan 8.270 nan 0.000 0.462 6 K N 1.956 122.334 120.400 -0.038 0.000 2.419 6 K HA -0.039 4.280 4.320 -0.002 0.000 0.282 6 K C 1.131 177.721 176.600 -0.017 0.000 1.056 6 K CA 0.067 56.313 56.287 -0.068 0.000 1.035 6 K CB 0.899 33.247 32.500 -0.253 0.000 0.921 6 K HN 0.665 nan 8.250 nan 0.000 0.472 7 V N 1.555 121.480 119.914 0.017 0.000 2.446 7 V HA -0.040 4.078 4.120 -0.002 0.000 0.244 7 V C 0.251 176.376 176.094 0.052 0.000 1.039 7 V CA 1.167 63.476 62.300 0.015 0.000 1.045 7 V CB -0.423 31.390 31.823 -0.016 0.000 0.681 7 V HN 0.924 nan 8.190 nan 0.000 0.459 8 E N -0.712 119.556 120.200 0.113 0.000 2.396 8 E HA 0.350 4.698 4.350 -0.002 0.000 0.280 8 E C -1.210 175.556 176.600 0.276 0.000 1.065 8 E CA -0.942 55.554 56.400 0.161 0.000 0.831 8 E CB 1.013 30.777 29.700 0.107 0.000 1.272 8 E HN 0.154 nan 8.360 nan 0.000 0.443 9 K N 1.972 122.525 120.400 0.254 0.000 2.383 9 K HA 0.195 4.513 4.320 -0.002 0.000 0.286 9 K C 0.609 177.235 176.600 0.044 0.000 1.051 9 K CA -0.045 56.307 56.287 0.110 0.000 0.974 9 K CB 0.320 32.859 32.500 0.066 0.000 0.968 9 K HN 0.674 nan 8.250 nan 0.000 0.475 10 I N 0.434 121.000 120.570 -0.006 0.000 4.082 10 I HA 0.404 4.572 4.170 -0.002 0.000 0.337 10 I C 0.452 176.550 176.117 -0.032 0.000 1.352 10 I CA -0.427 60.888 61.300 0.025 0.000 1.097 10 I CB 0.751 38.815 38.000 0.106 0.000 1.048 10 I HN 0.633 nan 8.210 nan 0.000 0.393 11 G N 0.970 109.717 108.800 -0.087 0.000 2.316 11 G HA2 0.252 4.211 3.960 -0.002 0.000 0.296 11 G HA3 0.252 4.211 3.960 -0.002 0.000 0.296 11 G C -1.913 172.915 174.900 -0.120 0.000 1.399 11 G CA -0.589 44.459 45.100 -0.087 0.000 0.833 11 G HN 0.039 nan 8.290 nan 0.000 0.565 12 E N 0.311 120.460 120.200 -0.085 0.000 2.267 12 E HA 0.484 4.833 4.350 -0.002 0.000 0.248 12 E C 0.718 177.288 176.600 -0.050 0.000 0.899 12 E CA -0.315 56.042 56.400 -0.071 0.000 0.764 12 E CB 1.439 31.106 29.700 -0.054 0.000 1.227 12 E HN 0.823 nan 8.360 nan 0.000 0.421 13 G N 1.271 110.048 108.800 -0.039 0.000 2.631 13 G HA2 0.015 3.974 3.960 -0.002 0.000 0.271 13 G HA3 0.015 3.974 3.960 -0.002 0.000 0.271 13 G C 0.950 175.808 174.900 -0.070 0.000 1.302 13 G CA -0.089 44.989 45.100 -0.037 0.000 1.002 13 G HN 0.334 nan 8.290 nan 0.000 0.519 14 T N -0.715 113.728 114.554 -0.185 0.000 2.915 14 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 14 T C 1.053 175.533 174.700 -0.367 0.000 1.071 14 T CA 1.407 63.274 62.100 -0.388 0.000 1.132 14 T CB -0.200 68.239 68.868 -0.716 0.000 0.878 14 T HN 0.401 nan 8.240 nan 0.000 0.479 15 Y N 1.042 121.314 120.300 -0.047 0.000 2.681 15 Y HA 0.526 5.074 4.550 -0.002 0.000 0.267 15 Y C 1.268 177.124 175.900 -0.074 0.000 1.166 15 Y CA -0.621 57.420 58.100 -0.097 0.000 1.209 15 Y CB 0.273 38.681 38.460 -0.086 0.000 1.161 15 Y HN 0.336 nan 8.280 nan 0.000 0.534 16 G N -0.856 107.999 108.800 0.091 0.000 2.353 16 G HA2 0.011 3.970 3.960 -0.002 0.000 0.615 16 G HA3 0.011 3.970 3.960 -0.002 0.000 0.615 16 G C -1.204 173.705 174.900 0.015 0.000 1.280 16 G CA -0.892 44.243 45.100 0.057 0.000 1.000 16 G HN -0.027 nan 8.290 nan 0.000 0.516 17 V N -0.727 119.176 119.914 -0.019 0.000 2.963 17 V HA 0.480 4.599 4.120 -0.002 0.000 0.306 17 V C 0.918 176.873 176.094 -0.231 0.000 1.077 17 V CA -0.404 61.787 62.300 -0.182 0.000 1.124 17 V CB 1.325 32.972 31.823 -0.294 0.000 0.987 17 V HN 1.003 nan 8.190 nan 0.000 0.487 18 V N 3.398 123.098 119.914 -0.357 0.000 2.409 18 V HA 0.448 4.567 4.120 -0.002 0.000 0.291 18 V C -0.979 174.864 176.094 -0.419 0.000 1.020 18 V CA -0.602 61.556 62.300 -0.237 0.000 0.848 18 V CB 1.072 32.851 31.823 -0.073 0.000 0.990 18 V HN 0.696 nan 8.190 nan 0.000 0.430 19 Y N 2.476 122.833 120.300 0.095 0.000 2.409 19 Y HA 0.491 5.039 4.550 -0.002 0.000 0.339 19 Y C 0.379 176.340 175.900 0.103 0.000 1.033 19 Y CA -1.066 57.081 58.100 0.080 0.000 1.094 19 Y CB 1.627 40.117 38.460 0.050 0.000 1.210 19 Y HN 0.524 nan 8.280 nan 0.000 0.456 20 K N 2.154 122.712 120.400 0.264 0.000 2.322 20 K HA 0.722 5.040 4.320 -0.002 0.000 0.283 20 K C -0.976 175.677 176.600 0.088 0.000 1.042 20 K CA -0.085 56.289 56.287 0.145 0.000 0.958 20 K CB 0.303 32.823 32.500 0.033 0.000 0.984 20 K HN 0.828 nan 8.250 nan 0.000 0.473 21 A N 4.036 126.875 122.820 0.031 0.000 2.587 21 A HA 0.555 4.874 4.320 -0.002 0.000 0.293 21 A C -1.498 176.125 177.584 0.066 0.000 1.087 21 A CA -0.929 51.144 52.037 0.061 0.000 0.692 21 A CB 1.507 20.559 19.000 0.086 0.000 1.291 21 A HN 0.832 nan 8.150 nan 0.000 0.407 22 R N 1.465 122.025 120.500 0.101 0.000 2.534 22 R HA 0.327 4.666 4.340 -0.002 0.000 0.301 22 R C -1.079 175.275 176.300 0.091 0.000 0.961 22 R CA -0.630 55.512 56.100 0.071 0.000 0.871 22 R CB 1.093 31.393 30.300 -0.000 0.000 1.170 22 R HN 0.791 nan 8.270 nan 0.000 0.446 23 N N 3.906 122.629 118.700 0.038 0.000 2.399 23 N HA -0.011 4.728 4.740 -0.002 0.000 0.259 23 N C 0.092 175.484 175.510 -0.197 0.000 1.160 23 N CA 0.384 53.310 53.050 -0.205 0.000 0.946 23 N CB 1.048 39.438 38.487 -0.162 0.000 1.156 23 N HN 0.674 nan 8.380 nan 0.000 0.489 24 K N 2.518 122.772 120.400 -0.244 0.000 2.228 24 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 24 K C 1.463 177.982 176.600 -0.136 0.000 1.045 24 K CA 1.666 57.857 56.287 -0.161 0.000 0.931 24 K CB 0.074 32.478 32.500 -0.160 0.000 0.727 24 K HN 0.627 nan 8.250 nan 0.000 0.458 25 L N -2.637 118.487 121.223 -0.166 0.000 2.379 25 L HA 0.108 4.446 4.340 -0.002 0.000 0.190 25 L C 2.466 179.283 176.870 -0.087 0.000 1.111 25 L CA 0.709 55.480 54.840 -0.116 0.000 0.820 25 L CB -1.507 40.482 42.059 -0.118 0.000 1.046 25 L HN -0.056 nan 8.230 nan 0.000 0.485 26 T N -2.186 112.312 114.554 -0.093 0.000 2.946 26 T HA 0.056 4.404 4.350 -0.002 0.000 0.271 26 T C 1.706 176.386 174.700 -0.034 0.000 1.104 26 T CA 1.401 63.470 62.100 -0.052 0.000 1.114 26 T CB -0.561 68.284 68.868 -0.038 0.000 0.867 26 T HN 0.863 nan 8.240 nan 0.000 0.513 27 G N 0.747 109.522 108.800 -0.042 0.000 2.347 27 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.247 27 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.247 27 G C 0.016 174.912 174.900 -0.007 0.000 1.037 27 G CA 0.402 45.487 45.100 -0.025 0.000 0.622 27 G HN 0.858 nan 8.290 nan 0.000 0.521 28 E N 1.154 121.360 120.200 0.010 0.000 2.529 28 E HA 0.355 4.704 4.350 -0.002 0.000 0.259 28 E C 0.938 177.566 176.600 0.046 0.000 0.966 28 E CA 0.514 56.937 56.400 0.039 0.000 0.937 28 E CB 0.844 30.581 29.700 0.063 0.000 0.923 28 E HN 1.343 nan 8.360 nan 0.000 0.468 29 V N 3.426 123.350 119.914 0.016 0.000 2.546 29 V HA 0.691 4.810 4.120 -0.002 0.000 0.284 29 V C -0.253 175.855 176.094 0.023 0.000 1.050 29 V CA -0.485 61.783 62.300 -0.053 0.000 0.981 29 V CB 1.502 33.197 31.823 -0.214 0.000 0.990 29 V HN 0.431 nan 8.190 nan 0.000 0.474 30 V N 3.873 123.812 119.914 0.043 0.000 3.147 30 V HA 0.840 4.959 4.120 -0.002 0.000 0.306 30 V C 0.067 176.311 176.094 0.250 0.000 1.209 30 V CA -0.167 62.241 62.300 0.180 0.000 1.023 30 V CB 2.435 34.354 31.823 0.160 0.000 1.059 30 V HN 1.450 nan 8.190 nan 0.000 0.435 31 A N 4.174 127.197 122.820 0.338 0.000 2.260 31 A HA 0.728 5.046 4.320 -0.002 0.000 0.308 31 A C -0.864 176.849 177.584 0.215 0.000 1.254 31 A CA -0.280 51.954 52.037 0.327 0.000 0.874 31 A CB 0.415 19.607 19.000 0.319 0.000 1.153 31 A HN 0.668 nan 8.150 nan 0.000 0.527 32 L N 3.268 124.581 121.223 0.151 0.000 2.294 32 L HA 0.423 4.762 4.340 -0.002 0.000 0.283 32 L C -0.177 176.807 176.870 0.190 0.000 1.015 32 L CA -0.212 54.661 54.840 0.056 0.000 0.831 32 L CB 1.275 43.311 42.059 -0.038 0.000 1.217 32 L HN 0.832 nan 8.230 nan 0.000 0.420 33 K N 4.849 125.362 120.400 0.188 0.000 2.235 33 K HA 0.377 4.695 4.320 -0.002 0.000 0.266 33 K C -0.776 175.943 176.600 0.197 0.000 0.980 33 K CA -0.658 55.751 56.287 0.203 0.000 0.849 33 K CB 1.281 33.943 32.500 0.270 0.000 1.098 33 K HN 0.473 nan 8.250 nan 0.000 0.445 34 K N 4.794 125.303 120.400 0.181 0.000 2.253 34 K HA 0.309 4.627 4.320 -0.002 0.000 0.277 34 K C -0.247 176.315 176.600 -0.064 0.000 1.053 34 K CA -0.668 55.624 56.287 0.009 0.000 0.892 34 K CB 0.975 33.538 32.500 0.106 0.000 1.102 34 K HN 0.424 nan 8.250 nan 0.000 0.469 35 I N 5.221 125.692 120.570 -0.164 0.000 2.452 35 I HA 0.182 4.351 4.170 -0.002 0.000 0.287 35 I C 0.441 176.461 176.117 -0.162 0.000 1.079 35 I CA 0.254 61.464 61.300 -0.150 0.000 1.387 35 I CB -0.282 37.594 38.000 -0.206 0.000 1.404 35 I HN 0.674 nan 8.210 nan 0.000 0.522 45 P HA 0.170 nan 4.420 nan 0.000 0.268 45 P C 1.166 178.465 177.300 -0.001 0.000 1.204 45 P CA 0.195 63.312 63.100 0.027 0.000 0.768 45 P CB 1.288 33.009 31.700 0.035 0.000 0.842 46 S N 1.163 116.866 115.700 0.005 0.000 2.493 46 S HA -0.166 4.302 4.470 -0.002 0.000 0.243 46 S C 1.406 175.987 174.600 -0.031 0.000 0.991 46 S CA 1.515 59.710 58.200 -0.009 0.000 0.957 46 S CB -1.397 61.809 63.200 0.009 0.000 0.756 46 S HN 0.648 nan 8.310 nan 0.000 0.521 47 T N 0.366 114.899 114.554 -0.034 0.000 2.812 47 T HA 0.247 4.596 4.350 -0.002 0.000 0.264 47 T C 2.072 176.708 174.700 -0.106 0.000 1.042 47 T CA 0.804 62.870 62.100 -0.056 0.000 1.140 47 T CB -0.786 68.055 68.868 -0.046 0.000 0.870 47 T HN 0.543 nan 8.240 nan 0.000 0.445 48 A N 1.865 124.614 122.820 -0.119 0.000 1.930 48 A HA 0.102 4.421 4.320 -0.002 0.000 0.217 48 A C 2.329 179.814 177.584 -0.165 0.000 1.175 48 A CA 0.920 52.829 52.037 -0.212 0.000 0.627 48 A CB -0.699 18.255 19.000 -0.077 0.000 0.815 48 A HN 0.411 nan 8.150 nan 0.000 0.443 49 I N -0.408 120.088 120.570 -0.124 0.000 2.264 49 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 49 I C 2.529 178.598 176.117 -0.081 0.000 1.111 49 I CA 1.606 62.837 61.300 -0.115 0.000 1.382 49 I CB -1.154 36.791 38.000 -0.091 0.000 1.060 49 I HN 0.233 nan 8.210 nan 0.000 0.418 50 R N 0.781 121.236 120.500 -0.075 0.000 2.075 50 R HA -0.052 4.287 4.340 -0.002 0.000 0.226 50 R C 2.243 178.501 176.300 -0.070 0.000 1.114 50 R CA 0.891 56.957 56.100 -0.058 0.000 0.972 50 R CB -0.194 30.079 30.300 -0.046 0.000 0.869 50 R HN 0.367 nan 8.270 nan 0.000 0.437 51 E N 0.186 120.322 120.200 -0.106 0.000 2.047 51 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 51 E C 2.146 178.687 176.600 -0.099 0.000 0.987 51 E CA 1.049 57.382 56.400 -0.113 0.000 0.799 51 E CB -0.237 29.354 29.700 -0.182 0.000 0.752 51 E HN 0.324 nan 8.360 nan 0.000 0.449 52 I N 1.551 122.047 120.570 -0.123 0.000 2.194 52 I HA -0.297 3.871 4.170 -0.002 0.000 0.246 52 I C 2.353 178.445 176.117 -0.043 0.000 1.093 52 I CA 1.093 62.344 61.300 -0.081 0.000 1.355 52 I CB -0.095 37.855 38.000 -0.083 0.000 1.046 52 I HN -0.017 nan 8.210 nan 0.000 0.413 53 S N 0.544 116.219 115.700 -0.043 0.000 2.399 53 S HA -0.114 4.354 4.470 -0.002 0.000 0.231 53 S C 1.907 176.496 174.600 -0.018 0.000 1.022 53 S CA 1.004 59.190 58.200 -0.024 0.000 0.983 53 S CB -0.261 62.927 63.200 -0.019 0.000 0.803 53 S HN 0.373 nan 8.310 nan 0.000 0.480 54 L N 0.911 122.119 121.223 -0.025 0.000 2.131 54 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 54 L C 2.079 178.939 176.870 -0.018 0.000 1.092 54 L CA 1.113 55.940 54.840 -0.023 0.000 0.759 54 L CB -0.739 41.303 42.059 -0.028 0.000 0.903 54 L HN 0.340 nan 8.230 nan 0.000 0.435 55 L N -0.503 120.717 121.223 -0.005 0.000 2.201 55 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 55 L C 2.563 179.452 176.870 0.031 0.000 1.105 55 L CA 0.911 55.763 54.840 0.021 0.000 0.775 55 L CB -0.532 41.564 42.059 0.061 0.000 0.913 55 L HN 0.201 nan 8.230 nan 0.000 0.440 56 K N 0.019 120.431 120.400 0.019 0.000 2.218 56 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 56 K C 1.876 178.487 176.600 0.019 0.000 1.046 56 K CA 1.209 57.507 56.287 0.019 0.000 0.933 56 K CB 0.017 32.521 32.500 0.007 0.000 0.728 56 K HN 0.206 nan 8.250 nan 0.000 0.454 57 E N 0.338 120.542 120.200 0.007 0.000 2.250 57 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 57 E C 0.550 177.156 176.600 0.009 0.000 0.986 57 E CA 0.295 56.697 56.400 0.003 0.000 0.849 57 E CB 0.056 29.748 29.700 -0.013 0.000 0.797 57 E HN 0.168 nan 8.360 nan 0.000 0.482 58 L N 1.202 122.427 121.223 0.004 0.000 2.387 58 L HA 0.421 4.760 4.340 -0.002 0.000 0.267 58 L C -0.917 176.055 176.870 0.169 0.000 1.197 58 L CA 0.111 54.998 54.840 0.078 0.000 1.070 58 L CB -1.156 40.843 42.059 -0.100 0.000 1.349 58 L HN -0.173 nan 8.230 nan 0.000 0.422 59 N N 2.771 121.525 118.700 0.089 0.000 2.456 59 N HA 0.590 5.329 4.740 -0.002 0.000 0.288 59 N C -0.969 174.323 175.510 -0.363 0.000 1.059 59 N CA -0.385 52.625 53.050 -0.066 0.000 0.946 59 N CB 1.105 39.558 38.487 -0.056 0.000 1.150 59 N HN 0.717 nan 8.380 nan 0.000 0.479 60 H N 0.815 119.613 119.070 -0.452 0.000 3.085 60 H HA 0.236 4.791 4.556 -0.002 0.000 0.356 60 H C -2.304 172.840 175.328 -0.305 0.000 1.178 60 H CA -1.534 54.146 56.048 -0.613 0.000 1.214 60 H CB 1.767 30.967 29.762 -0.937 0.000 1.881 60 H HN 0.329 nan 8.280 nan 0.000 0.538 61 P HA -0.074 nan 4.420 nan 0.000 0.222 61 P C -0.294 176.975 177.300 -0.051 0.000 1.142 61 P CA 1.267 64.208 63.100 -0.265 0.000 0.788 61 P CB 0.161 31.654 31.700 -0.345 0.000 0.767 62 N N -1.059 117.775 118.700 0.222 0.000 2.328 62 N HA 0.250 4.988 4.740 -0.002 0.000 0.247 62 N C -0.286 175.272 175.510 0.080 0.000 1.165 62 N CA -0.096 53.042 53.050 0.146 0.000 0.873 62 N CB 0.267 38.829 38.487 0.124 0.000 1.125 62 N HN 0.115 nan 8.380 nan 0.000 0.513 63 I N 0.930 121.540 120.570 0.066 0.000 2.447 63 I HA 0.244 4.413 4.170 -0.002 0.000 0.287 63 I C -0.222 175.917 176.117 0.037 0.000 1.023 63 I CA -1.208 60.121 61.300 0.047 0.000 1.083 63 I CB 2.165 40.172 38.000 0.012 0.000 1.245 63 I HN -0.212 nan 8.210 nan 0.000 0.434 64 V N 6.163 126.090 119.914 0.021 0.000 2.539 64 V HA -0.097 4.022 4.120 -0.002 0.000 0.300 64 V C 0.808 176.969 176.094 0.112 0.000 1.019 64 V CA 0.084 62.387 62.300 0.005 0.000 1.160 64 V CB -0.215 31.529 31.823 -0.132 0.000 0.901 64 V HN 0.694 nan 8.190 nan 0.000 0.481 65 K N 4.408 124.883 120.400 0.125 0.000 2.436 65 K HA 0.107 4.425 4.320 -0.002 0.000 0.282 65 K C -0.315 176.462 176.600 0.294 0.000 1.044 65 K CA -0.640 55.742 56.287 0.158 0.000 1.028 65 K CB 0.354 32.910 32.500 0.094 0.000 0.919 65 K HN 0.543 nan 8.250 nan 0.000 0.474 66 L N 7.126 128.511 121.223 0.269 0.000 2.363 66 L HA 0.065 4.404 4.340 -0.002 0.000 0.286 66 L C 0.349 177.233 176.870 0.022 0.000 1.106 66 L CA 0.065 54.996 54.840 0.152 0.000 0.859 66 L CB 0.334 42.471 42.059 0.131 0.000 1.223 66 L HN 0.761 nan 8.230 nan 0.000 0.446 67 L N 3.245 124.461 121.223 -0.012 0.000 2.027 67 L HA 0.109 4.448 4.340 -0.002 0.000 0.206 67 L C 0.497 177.359 176.870 -0.013 0.000 1.074 67 L CA 1.113 55.958 54.840 0.007 0.000 0.745 67 L CB -0.702 41.381 42.059 0.039 0.000 0.898 67 L HN 0.614 nan 8.230 nan 0.000 0.433 68 D N -2.159 118.203 120.400 -0.064 0.000 2.655 68 D HA 0.372 5.011 4.640 -0.002 0.000 0.229 68 D C -1.219 175.038 176.300 -0.072 0.000 1.229 68 D CA -0.295 53.688 54.000 -0.029 0.000 0.807 68 D CB 3.085 43.908 40.800 0.038 0.000 1.514 68 D HN -0.365 nan 8.370 nan 0.000 0.444 69 V N 2.071 121.973 119.914 -0.021 0.000 2.305 69 V HA 0.318 4.437 4.120 -0.002 0.000 0.275 69 V C 0.125 176.258 176.094 0.065 0.000 1.020 69 V CA -0.581 61.716 62.300 -0.006 0.000 0.811 69 V CB 0.799 32.614 31.823 -0.013 0.000 1.031 69 V HN 0.380 nan 8.190 nan 0.000 0.439 70 I N 4.403 125.040 120.570 0.112 0.000 2.301 70 I HA 0.327 4.496 4.170 -0.002 0.000 0.292 70 I C 0.296 176.578 176.117 0.274 0.000 1.046 70 I CA -0.100 61.310 61.300 0.183 0.000 1.282 70 I CB 0.331 38.444 38.000 0.189 0.000 1.409 70 I HN 0.599 nan 8.210 nan 0.000 0.484 71 H N 6.136 125.266 119.070 0.100 0.000 2.673 71 H HA 0.466 5.020 4.556 -0.002 0.000 0.293 71 H C -1.040 174.342 175.328 0.090 0.000 1.065 71 H CA -0.268 55.830 56.048 0.085 0.000 1.236 71 H CB 0.857 30.648 29.762 0.047 0.000 1.389 71 H HN 0.591 nan 8.280 nan 0.000 0.481 72 T N 3.295 117.870 114.554 0.034 0.000 2.883 72 T HA 0.035 4.384 4.350 -0.002 0.000 0.301 72 T C -0.035 174.652 174.700 -0.022 0.000 1.158 72 T CA -0.828 61.264 62.100 -0.013 0.000 1.007 72 T CB 1.721 70.638 68.868 0.082 0.000 1.186 72 T HN 0.671 nan 8.240 nan 0.000 0.499 73 E N 1.141 121.318 120.200 -0.038 0.000 2.405 73 E HA -0.231 4.117 4.350 -0.002 0.000 0.240 73 E C -0.245 176.325 176.600 -0.049 0.000 1.269 73 E CA 0.844 57.230 56.400 -0.024 0.000 0.716 73 E CB -1.821 27.898 29.700 0.031 0.000 1.228 73 E HN 0.707 nan 8.360 nan 0.000 0.393 74 N N -0.230 118.373 118.700 -0.161 0.000 2.667 74 N HA -0.227 4.512 4.740 -0.002 0.000 0.263 74 N C -1.002 174.515 175.510 0.012 0.000 1.038 74 N CA 1.548 54.517 53.050 -0.135 0.000 0.749 74 N CB -0.100 38.359 38.487 -0.047 0.000 0.892 74 N HN 0.232 nan 8.380 nan 0.000 0.546 75 K N 0.049 120.476 120.400 0.045 0.000 2.509 75 K HA 0.542 4.861 4.320 -0.002 0.000 0.266 75 K C -0.614 176.014 176.600 0.047 0.000 0.987 75 K CA -0.668 55.622 56.287 0.004 0.000 0.868 75 K CB 2.119 34.570 32.500 -0.083 0.000 1.421 75 K HN 0.039 nan 8.250 nan 0.000 0.444 76 L N 2.367 123.469 121.223 -0.201 0.000 2.325 76 L HA 0.456 4.795 4.340 -0.002 0.000 0.281 76 L C -1.426 175.205 176.870 -0.399 0.000 1.004 76 L CA -0.819 53.925 54.840 -0.161 0.000 0.823 76 L CB 0.823 42.816 42.059 -0.109 0.000 1.236 76 L HN 0.537 nan 8.230 nan 0.000 0.415 77 Y N 4.082 124.400 120.300 0.030 0.000 2.409 77 Y HA 0.550 5.099 4.550 -0.002 0.000 0.343 77 Y C -0.240 175.606 175.900 -0.091 0.000 0.973 77 Y CA -0.778 57.306 58.100 -0.026 0.000 1.064 77 Y CB 1.873 40.303 38.460 -0.051 0.000 1.207 77 Y HN 0.310 nan 8.280 nan 0.000 0.452 78 L N 3.926 125.147 121.223 -0.003 0.000 2.322 78 L HA 0.678 5.017 4.340 -0.002 0.000 0.281 78 L C -0.954 175.666 176.870 -0.417 0.000 1.014 78 L CA -1.207 53.463 54.840 -0.283 0.000 0.815 78 L CB 1.550 43.352 42.059 -0.429 0.000 1.247 78 L HN 0.332 nan 8.230 nan 0.000 0.421 79 V N 2.707 122.349 119.914 -0.454 0.000 2.370 79 V HA 0.443 4.561 4.120 -0.002 0.000 0.279 79 V C -0.380 175.484 176.094 -0.383 0.000 1.029 79 V CA -0.355 61.739 62.300 -0.345 0.000 0.870 79 V CB 0.906 32.614 31.823 -0.190 0.000 0.984 79 V HN 0.369 nan 8.190 nan 0.000 0.451 80 F N 2.005 121.979 119.950 0.040 0.000 2.523 80 F HA 0.486 5.012 4.527 -0.002 0.000 0.329 80 F C 0.772 176.615 175.800 0.073 0.000 1.061 80 F CA -1.319 56.712 58.000 0.051 0.000 0.967 80 F CB 1.314 40.339 39.000 0.042 0.000 1.218 80 F HN 0.684 nan 8.300 nan 0.000 0.480 81 E N 1.007 121.373 120.200 0.277 0.000 2.481 81 E HA -0.012 4.337 4.350 -0.002 0.000 0.263 81 E C -1.209 175.504 176.600 0.188 0.000 0.992 81 E CA -0.150 56.370 56.400 0.201 0.000 0.938 81 E CB 0.481 30.262 29.700 0.134 0.000 0.933 81 E HN 0.439 nan 8.360 nan 0.000 0.453 82 F N 3.512 123.485 119.950 0.038 0.000 2.411 82 F HA 0.366 4.892 4.527 -0.002 0.000 0.350 82 F C -1.186 174.569 175.800 -0.075 0.000 1.114 82 F CA -0.757 57.222 58.000 -0.034 0.000 1.135 82 F CB 0.561 39.511 39.000 -0.083 0.000 1.120 82 F HN 0.402 nan 8.300 nan 0.000 0.495 83 L N 5.762 126.481 121.223 -0.840 0.000 2.333 83 L HA 0.344 4.683 4.340 -0.002 0.000 0.269 83 L C 0.330 176.651 176.870 -0.916 0.000 1.010 83 L CA -0.422 54.070 54.840 -0.579 0.000 0.818 83 L CB 1.746 43.620 42.059 -0.309 0.000 1.306 83 L HN 0.598 nan 8.230 nan 0.000 0.430 84 H N -0.828 118.024 119.070 -0.363 0.000 2.563 84 H HA 0.267 4.822 4.556 -0.002 0.000 0.264 84 H C -0.133 175.115 175.328 -0.134 0.000 0.957 84 H CA 0.298 56.239 56.048 -0.178 0.000 1.173 84 H CB 0.544 30.332 29.762 0.044 0.000 1.420 84 H HN 0.485 nan 8.280 nan 0.000 0.551 85 Q N 0.701 120.453 119.800 -0.079 0.000 2.435 85 Q HA 0.206 4.545 4.340 -0.002 0.000 0.282 85 Q C -1.699 174.231 176.000 -0.117 0.000 1.020 85 Q CA -1.014 54.750 55.803 -0.065 0.000 0.820 85 Q CB 2.013 30.744 28.738 -0.012 0.000 1.436 85 Q HN 0.319 nan 8.270 nan 0.000 0.395 86 D N 0.787 121.139 120.400 -0.079 0.000 2.385 86 D HA 0.221 4.859 4.640 -0.002 0.000 0.254 86 D C 0.543 176.825 176.300 -0.029 0.000 1.053 86 D CA -0.745 53.200 54.000 -0.092 0.000 0.992 86 D CB 0.966 41.711 40.800 -0.092 0.000 1.145 86 D HN 0.449 nan 8.370 nan 0.000 0.523 87 L N 0.193 121.385 121.223 -0.053 0.000 2.201 87 L HA -0.006 4.333 4.340 -0.002 0.000 0.212 87 L C 1.891 178.816 176.870 0.092 0.000 1.105 87 L CA 1.635 56.495 54.840 0.032 0.000 0.775 87 L CB -0.747 41.285 42.059 -0.044 0.000 0.913 87 L HN 0.555 nan 8.230 nan 0.000 0.440 88 K N 0.098 120.515 120.400 0.029 0.000 2.062 88 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 88 K C 1.898 178.531 176.600 0.055 0.000 1.051 88 K CA 1.642 57.949 56.287 0.034 0.000 0.941 88 K CB -0.185 32.312 32.500 -0.006 0.000 0.719 88 K HN 0.304 nan 8.250 nan 0.000 0.440 89 K N -0.444 119.992 120.400 0.060 0.000 2.026 89 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 89 K C 2.130 178.802 176.600 0.119 0.000 1.048 89 K CA 1.473 57.804 56.287 0.074 0.000 0.929 89 K CB -0.484 32.055 32.500 0.065 0.000 0.713 89 K HN 0.111 nan 8.250 nan 0.000 0.439 90 F N 2.181 122.126 119.950 -0.008 0.000 2.120 90 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 90 F C 2.206 178.016 175.800 0.016 0.000 1.095 90 F CA 1.469 59.468 58.000 -0.001 0.000 1.249 90 F CB -0.250 38.759 39.000 0.016 0.000 0.995 90 F HN -0.052 nan 8.300 nan 0.000 0.480 91 M N -0.388 119.208 119.600 -0.006 0.000 2.117 91 M HA -0.221 4.257 4.480 -0.002 0.000 0.262 91 M C 1.796 178.041 176.300 -0.092 0.000 1.065 91 M CA 1.810 57.061 55.300 -0.082 0.000 1.114 91 M CB -0.569 32.051 32.600 0.033 0.000 1.361 91 M HN 0.018 nan 8.290 nan 0.000 0.408 92 D N 0.607 120.986 120.400 -0.035 0.000 2.084 92 D HA -0.076 4.562 4.640 -0.002 0.000 0.196 92 D C 1.999 178.269 176.300 -0.050 0.000 0.985 92 D CA 1.651 55.638 54.000 -0.021 0.000 0.826 92 D CB -0.336 40.469 40.800 0.009 0.000 0.978 92 D HN 0.310 nan 8.370 nan 0.000 0.456 93 A N 0.316 123.098 122.820 -0.064 0.000 2.032 93 A HA -0.144 4.175 4.320 -0.002 0.000 0.221 93 A C 1.980 179.477 177.584 -0.144 0.000 1.165 93 A CA 1.625 53.614 52.037 -0.079 0.000 0.645 93 A CB -0.214 18.755 19.000 -0.052 0.000 0.807 93 A HN 0.175 nan 8.150 nan 0.000 0.453 94 S N -0.918 114.633 115.700 -0.248 0.000 2.575 94 S HA 0.478 4.946 4.470 -0.002 0.000 0.237 94 S C 1.588 176.109 174.600 -0.132 0.000 0.975 94 S CA 0.245 58.298 58.200 -0.245 0.000 0.960 94 S CB 0.398 63.316 63.200 -0.470 0.000 0.822 94 S HN 0.731 nan 8.310 nan 0.000 0.472 95 A N 2.223 124.990 122.820 -0.088 0.000 1.908 95 A HA -0.063 4.255 4.320 -0.002 0.000 0.218 95 A C 2.012 179.572 177.584 -0.040 0.000 1.181 95 A CA 1.123 53.128 52.037 -0.053 0.000 0.627 95 A CB -0.555 18.425 19.000 -0.033 0.000 0.818 95 A HN 0.456 nan 8.150 nan 0.000 0.445 96 L N -0.127 121.077 121.223 -0.032 0.000 1.994 96 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 96 L C 2.820 179.677 176.870 -0.022 0.000 1.071 96 L CA 2.682 57.509 54.840 -0.021 0.000 0.745 96 L CB -1.443 40.608 42.059 -0.012 0.000 0.892 96 L HN 0.701 nan 8.230 nan 0.000 0.431 97 T N -3.838 110.703 114.554 -0.023 0.000 3.040 97 T HA 0.353 4.702 4.350 -0.002 0.000 0.252 97 T C 1.013 175.700 174.700 -0.022 0.000 1.064 97 T CA 0.410 62.500 62.100 -0.017 0.000 1.110 97 T CB 0.382 69.248 68.868 -0.003 0.000 0.921 97 T HN 0.478 nan 8.240 nan 0.000 0.480 98 G N 1.481 110.257 108.800 -0.040 0.000 2.733 98 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.686 98 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.686 98 G C -0.605 174.268 174.900 -0.045 0.000 1.373 98 G CA -0.697 44.377 45.100 -0.043 0.000 0.838 98 G HN 0.629 nan 8.290 nan 0.000 0.588 99 I N 2.538 123.084 120.570 -0.041 0.000 2.517 99 I HA 0.218 4.387 4.170 -0.002 0.000 0.285 99 I C -1.484 174.650 176.117 0.029 0.000 1.106 99 I CA -1.437 59.859 61.300 -0.007 0.000 1.402 99 I CB 0.848 38.877 38.000 0.050 0.000 1.399 99 I HN 0.256 nan 8.210 nan 0.000 0.535 100 P HA -0.063 nan 4.420 nan 0.000 0.266 100 P C 0.599 177.915 177.300 0.027 0.000 1.195 100 P CA -0.272 62.844 63.100 0.026 0.000 0.768 100 P CB 0.634 32.348 31.700 0.023 0.000 0.838 101 L N 6.623 127.868 121.223 0.038 0.000 2.043 101 L HA -0.114 4.225 4.340 -0.002 0.000 0.212 101 L C -0.989 175.889 176.870 0.014 0.000 1.075 101 L CA 2.518 57.397 54.840 0.064 0.000 0.752 101 L CB -1.958 40.146 42.059 0.074 0.000 0.891 101 L HN 0.385 nan 8.230 nan 0.000 0.432 102 P HA -0.121 nan 4.420 nan 0.000 0.221 102 P C 1.794 179.040 177.300 -0.090 0.000 1.150 102 P CA 0.907 63.963 63.100 -0.073 0.000 0.800 102 P CB -0.022 31.637 31.700 -0.067 0.000 0.787 103 L N -0.899 120.265 121.223 -0.098 0.000 2.131 103 L HA 0.022 4.360 4.340 -0.002 0.000 0.206 103 L C 2.124 178.834 176.870 -0.267 0.000 1.087 103 L CA 1.399 56.099 54.840 -0.232 0.000 0.767 103 L CB -1.103 40.824 42.059 -0.220 0.000 0.917 103 L HN -0.166 nan 8.230 nan 0.000 0.441 104 I N -0.202 120.342 120.570 -0.043 0.000 2.208 104 I HA -0.358 3.811 4.170 -0.002 0.000 0.245 104 I C 2.550 178.764 176.117 0.162 0.000 1.097 104 I CA 1.749 63.126 61.300 0.128 0.000 1.363 104 I CB -0.337 37.801 38.000 0.230 0.000 1.051 104 I HN 0.316 nan 8.210 nan 0.000 0.413 105 K N 0.210 120.667 120.400 0.094 0.000 2.103 105 K HA -0.171 4.148 4.320 -0.002 0.000 0.204 105 K C 2.351 179.059 176.600 0.180 0.000 1.052 105 K CA 1.516 57.854 56.287 0.086 0.000 0.945 105 K CB -0.044 32.317 32.500 -0.232 0.000 0.722 105 K HN 0.116 nan 8.250 nan 0.000 0.443 106 S N -0.370 115.368 115.700 0.063 0.000 2.368 106 S HA -0.148 4.320 4.470 -0.002 0.000 0.225 106 S C 1.869 176.634 174.600 0.275 0.000 1.030 106 S CA 0.947 59.212 58.200 0.109 0.000 0.999 106 S CB -0.336 62.852 63.200 -0.020 0.000 0.844 106 S HN 0.369 nan 8.310 nan 0.000 0.459 107 Y N 1.247 121.612 120.300 0.108 0.000 2.145 107 Y HA -0.018 4.531 4.550 -0.002 0.000 0.286 107 Y C 2.342 178.285 175.900 0.072 0.000 1.145 107 Y CA 0.687 58.833 58.100 0.076 0.000 1.148 107 Y CB -1.370 37.137 38.460 0.078 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.704 120.683 121.223 0.272 0.000 2.042 108 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 108 L C 2.257 179.198 176.870 0.118 0.000 1.076 108 L CA 1.646 56.580 54.840 0.157 0.000 0.749 108 L CB -1.116 40.983 42.059 0.067 0.000 0.893 108 L HN 0.130 nan 8.230 nan 0.000 0.432 109 F N 0.011 119.925 119.950 -0.060 0.000 2.113 109 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 109 F C 2.477 178.143 175.800 -0.224 0.000 1.103 109 F CA 1.919 59.664 58.000 -0.425 0.000 1.248 109 F CB -0.317 38.446 39.000 -0.395 0.000 0.999 109 F HN 0.217 nan 8.300 nan 0.000 0.475 110 Q N -0.488 119.307 119.800 -0.009 0.000 2.079 110 Q HA -0.166 4.172 4.340 -0.002 0.000 0.200 110 Q C 2.126 178.061 176.000 -0.109 0.000 0.974 110 Q CA 1.233 56.994 55.803 -0.069 0.000 0.840 110 Q CB -0.310 28.468 28.738 0.066 0.000 0.898 110 Q HN 0.305 nan 8.270 nan 0.000 0.430 111 L N 0.505 121.686 121.223 -0.069 0.000 2.046 111 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 111 L C 2.156 178.954 176.870 -0.120 0.000 1.077 111 L CA 1.600 56.393 54.840 -0.078 0.000 0.747 111 L CB -1.034 40.998 42.059 -0.046 0.000 0.896 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 L N -1.229 119.899 121.223 -0.158 0.000 2.079 112 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 112 L C 2.623 179.347 176.870 -0.243 0.000 1.081 112 L CA 1.044 55.775 54.840 -0.183 0.000 0.752 112 L CB -0.395 41.541 42.059 -0.205 0.000 0.896 112 L HN 0.381 nan 8.230 nan 0.000 0.433 113 Q N -0.470 119.133 119.800 -0.328 0.000 2.020 113 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 113 Q C 2.352 178.159 176.000 -0.322 0.000 0.982 113 Q CA 1.574 57.211 55.803 -0.275 0.000 0.838 113 Q CB -0.533 28.065 28.738 -0.233 0.000 0.899 113 Q HN 0.613 nan 8.270 nan 0.000 0.423 114 G N 1.063 109.657 108.800 -0.344 0.000 2.446 114 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 114 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 114 G C 1.412 176.130 174.900 -0.304 0.000 1.168 114 G CA 0.713 45.539 45.100 -0.458 0.000 0.771 114 G HN 0.167 nan 8.290 nan 0.000 0.551 115 L N 0.565 121.650 121.223 -0.230 0.000 2.017 115 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 115 L C 3.469 180.073 176.870 -0.444 0.000 1.073 115 L CA 1.049 55.666 54.840 -0.372 0.000 0.745 115 L CB -0.578 41.307 42.059 -0.291 0.000 0.894 115 L HN 0.330 nan 8.230 nan 0.000 0.432 116 A N 0.086 122.781 122.820 -0.209 0.000 1.917 116 A HA -0.298 4.021 4.320 -0.002 0.000 0.219 116 A C 2.160 179.719 177.584 -0.041 0.000 1.182 116 A CA 1.793 53.785 52.037 -0.075 0.000 0.633 116 A CB -0.905 18.066 19.000 -0.049 0.000 0.819 116 A HN 0.382 nan 8.150 nan 0.000 0.448 117 F N 0.607 120.423 119.950 -0.223 0.000 2.025 117 F HA -0.299 4.227 4.527 -0.002 0.000 0.297 117 F C 2.618 178.381 175.800 -0.061 0.000 1.132 117 F CA 1.813 59.721 58.000 -0.154 0.000 1.191 117 F CB -0.975 37.808 39.000 -0.362 0.000 0.963 117 F HN 0.329 nan 8.300 nan 0.000 0.481 118 C N 0.246 119.369 119.300 -0.294 0.000 2.393 118 C HA -0.265 4.194 4.460 -0.002 0.000 0.276 118 C C 2.749 177.699 174.990 -0.067 0.000 1.215 118 C CA 1.502 60.318 59.018 -0.338 0.000 1.743 118 C CB -1.712 25.759 27.740 -0.448 0.000 2.044 118 C HN 0.557 nan 8.230 nan 0.000 0.464 119 H N 1.002 120.050 119.070 -0.036 0.000 2.421 119 H HA -0.073 4.482 4.556 -0.002 0.000 0.298 119 H C 2.521 177.815 175.328 -0.056 0.000 1.087 119 H CA 1.883 57.935 56.048 0.006 0.000 1.330 119 H CB -0.722 29.064 29.762 0.040 0.000 1.388 119 H HN 0.653 nan 8.280 nan 0.000 0.526 120 S N -0.070 115.622 115.700 -0.013 0.000 2.453 120 S HA -0.114 4.355 4.470 -0.002 0.000 0.231 120 S C 1.235 175.656 174.600 -0.298 0.000 1.005 120 S CA 0.722 58.835 58.200 -0.146 0.000 0.949 120 S CB -0.298 62.782 63.200 -0.200 0.000 0.774 120 S HN 0.492 nan 8.310 nan 0.000 0.510 121 H N 1.296 120.230 119.070 -0.228 0.000 2.519 121 H HA 0.456 5.011 4.556 -0.002 0.000 0.289 121 H C 0.386 175.651 175.328 -0.103 0.000 1.040 121 H CA -0.104 55.823 56.048 -0.203 0.000 1.165 121 H CB 0.034 29.600 29.762 -0.327 0.000 1.462 121 H HN 0.344 nan 8.280 nan 0.000 0.555 122 R N -1.380 119.136 120.500 0.027 0.000 3.953 122 R HA -0.133 4.206 4.340 -0.002 0.000 0.340 122 R C -0.879 175.477 176.300 0.093 0.000 1.195 122 R CA 0.599 56.729 56.100 0.050 0.000 0.929 122 R CB -2.454 27.858 30.300 0.020 0.000 1.402 122 R HN 0.054 nan 8.270 nan 0.000 0.540 123 V N 2.820 122.809 119.914 0.125 0.000 2.383 123 V HA 0.363 4.482 4.120 -0.002 0.000 0.275 123 V C 0.711 177.043 176.094 0.398 0.000 1.036 123 V CA -0.594 61.819 62.300 0.188 0.000 0.889 123 V CB 1.178 33.054 31.823 0.089 0.000 0.985 123 V HN 0.158 nan 8.190 nan 0.000 0.459 124 L N 2.413 123.866 121.223 0.384 0.000 2.360 124 L HA 0.584 4.922 4.340 -0.002 0.000 0.271 124 L C 1.161 178.237 176.870 0.344 0.000 1.057 124 L CA -0.694 54.419 54.840 0.454 0.000 0.803 124 L CB 0.596 42.832 42.059 0.295 0.000 1.207 124 L HN 0.601 nan 8.230 nan 0.000 0.445 125 H N 1.064 120.112 119.070 -0.036 0.000 2.306 125 H HA 0.061 4.616 4.556 -0.002 0.000 0.307 125 H C 1.609 176.818 175.328 -0.199 0.000 1.061 125 H CA 1.335 56.983 56.048 -0.666 0.000 1.359 125 H CB 0.407 29.562 29.762 -1.012 0.000 1.407 125 H HN 0.755 nan 8.280 nan 0.000 0.517 126 R N -0.322 120.288 120.500 0.182 0.000 3.653 126 R HA -0.180 4.159 4.340 -0.002 0.000 0.485 126 R C -0.966 175.436 176.300 0.169 0.000 0.840 126 R CA 1.425 57.626 56.100 0.168 0.000 1.409 126 R CB -1.816 28.590 30.300 0.176 0.000 2.089 126 R HN 0.560 nan 8.270 nan 0.000 0.482 127 D N 0.374 120.982 120.400 0.346 0.000 3.007 127 D HA 0.287 4.925 4.640 -0.002 0.000 0.363 127 D C -0.153 176.147 176.300 0.001 0.000 1.474 127 D CA -0.232 53.883 54.000 0.192 0.000 0.767 127 D CB 0.172 41.060 40.800 0.147 0.000 1.227 127 D HN 0.216 nan 8.370 nan 0.000 0.471 128 L N 1.533 122.611 121.223 -0.242 0.000 2.485 128 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 128 L C 0.534 177.200 176.870 -0.341 0.000 1.207 128 L CA 0.575 55.128 54.840 -0.479 0.000 0.855 128 L CB 0.382 42.211 42.059 -0.384 0.000 1.114 128 L HN 0.149 nan 8.230 nan 0.000 0.485 129 K N 1.824 121.957 120.400 -0.445 0.000 2.610 129 K HA 0.353 4.672 4.320 -0.002 0.000 0.278 129 K C -2.791 173.524 176.600 -0.476 0.000 0.964 129 K CA -1.385 54.501 56.287 -0.668 0.000 0.859 129 K CB 1.381 33.647 32.500 -0.390 0.000 1.434 129 K HN -0.078 nan 8.250 nan 0.000 0.410 130 P HA -0.159 nan 4.420 nan 0.000 0.219 130 P C 0.619 177.817 177.300 -0.170 0.000 1.146 130 P CA 1.251 64.207 63.100 -0.241 0.000 0.808 130 P CB 0.185 31.811 31.700 -0.124 0.000 0.779 131 Q N -0.210 119.490 119.800 -0.167 0.000 2.224 131 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 131 Q C 1.079 176.997 176.000 -0.136 0.000 0.970 131 Q CA 1.306 57.033 55.803 -0.126 0.000 0.865 131 Q CB -0.961 27.710 28.738 -0.112 0.000 0.922 131 Q HN 0.451 nan 8.270 nan 0.000 0.445 132 N N -0.705 117.898 118.700 -0.161 0.000 2.320 132 N HA 0.120 4.859 4.740 -0.002 0.000 0.237 132 N C -1.027 174.382 175.510 -0.168 0.000 1.129 132 N CA -0.023 52.940 53.050 -0.146 0.000 0.854 132 N CB 0.366 38.798 38.487 -0.090 0.000 1.083 132 N HN -0.035 nan 8.380 nan 0.000 0.504 133 L N 0.993 122.107 121.223 -0.182 0.000 2.325 133 L HA 0.533 4.872 4.340 -0.002 0.000 0.281 133 L C -0.604 176.145 176.870 -0.201 0.000 1.004 133 L CA -0.755 53.969 54.840 -0.194 0.000 0.823 133 L CB 1.394 43.330 42.059 -0.205 0.000 1.236 133 L HN 0.175 nan 8.230 nan 0.000 0.415 134 L N 5.096 126.193 121.223 -0.210 0.000 2.346 134 L HA 0.705 5.044 4.340 -0.002 0.000 0.274 134 L C -0.267 176.457 176.870 -0.244 0.000 1.007 134 L CA -0.796 53.914 54.840 -0.216 0.000 0.818 134 L CB 2.273 44.204 42.059 -0.213 0.000 1.284 134 L HN 0.539 nan 8.230 nan 0.000 0.424 135 I N -0.248 120.177 120.570 -0.242 0.000 2.730 135 I HA 0.638 4.806 4.170 -0.002 0.000 0.298 135 I C -1.140 174.881 176.117 -0.159 0.000 1.089 135 I CA -0.621 60.523 61.300 -0.259 0.000 1.041 135 I CB 2.245 40.012 38.000 -0.389 0.000 1.235 135 I HN 0.640 nan 8.210 nan 0.000 0.423 136 N N 1.494 120.128 118.700 -0.110 0.000 2.815 136 N HA 0.396 5.135 4.740 -0.002 0.000 0.315 136 N C 0.490 175.968 175.510 -0.054 0.000 1.320 136 N CA -0.077 52.944 53.050 -0.048 0.000 0.846 136 N CB 0.612 39.094 38.487 -0.007 0.000 1.344 136 N HN 0.720 nan 8.380 nan 0.000 0.593 137 T N -3.390 111.141 114.554 -0.038 0.000 3.085 137 T HA 0.083 4.432 4.350 -0.002 0.000 0.263 137 T C 0.488 175.177 174.700 -0.019 0.000 1.127 137 T CA 0.760 62.835 62.100 -0.042 0.000 1.103 137 T CB -0.364 68.474 68.868 -0.050 0.000 0.921 137 T HN 0.636 nan 8.240 nan 0.000 0.510 138 E N 0.897 121.092 120.200 -0.008 0.000 2.419 138 E HA 0.388 4.737 4.350 -0.002 0.000 0.190 138 E C 1.289 177.900 176.600 0.019 0.000 1.040 138 E CA -0.025 56.377 56.400 0.004 0.000 0.900 138 E CB 0.038 29.741 29.700 0.005 0.000 1.054 138 E HN 0.628 nan 8.360 nan 0.000 0.462 139 G N 1.063 109.884 108.800 0.034 0.000 2.175 139 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 139 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 139 G C 0.358 175.361 174.900 0.173 0.000 0.982 139 G CA -0.019 45.133 45.100 0.087 0.000 0.641 139 G HN 0.457 nan 8.290 nan 0.000 0.527 140 A N -0.335 122.536 122.820 0.085 0.000 2.302 140 A HA 0.867 5.185 4.320 -0.002 0.000 0.285 140 A C -0.069 177.481 177.584 -0.058 0.000 1.105 140 A CA 0.070 52.132 52.037 0.040 0.000 0.816 140 A CB 1.050 20.048 19.000 -0.003 0.000 1.067 140 A HN 1.374 nan 8.150 nan 0.000 0.489 141 I N 0.329 120.828 120.570 -0.118 0.000 2.722 141 I HA 0.493 4.662 4.170 -0.002 0.000 0.295 141 I C -1.101 174.923 176.117 -0.155 0.000 1.161 141 I CA -0.526 60.605 61.300 -0.282 0.000 1.032 141 I CB 1.896 39.523 38.000 -0.621 0.000 1.244 141 I HN 0.699 nan 8.210 nan 0.000 0.421 142 K N 6.901 127.208 120.400 -0.154 0.000 2.422 142 K HA 0.534 4.852 4.320 -0.002 0.000 0.251 142 K C -1.533 175.023 176.600 -0.074 0.000 0.933 142 K CA -0.814 55.424 56.287 -0.083 0.000 0.798 142 K CB 2.639 35.096 32.500 -0.072 0.000 1.238 142 K HN 0.452 nan 8.250 nan 0.000 0.428 143 L N 2.352 123.579 121.223 0.005 0.000 2.360 143 L HA 0.328 4.667 4.340 -0.002 0.000 0.276 143 L C 0.187 177.107 176.870 0.084 0.000 1.121 143 L CA -0.072 54.811 54.840 0.072 0.000 0.845 143 L CB 1.027 43.263 42.059 0.294 0.000 1.143 143 L HN 0.695 nan 8.230 nan 0.000 0.452 144 A N 1.641 124.464 122.820 0.006 0.000 2.299 144 A HA 0.601 4.920 4.320 -0.002 0.000 0.332 144 A C 0.244 177.842 177.584 0.024 0.000 1.131 144 A CA -0.336 51.651 52.037 -0.084 0.000 0.844 144 A CB 0.908 19.783 19.000 -0.209 0.000 1.251 144 A HN 0.798 nan 8.150 nan 0.000 0.486 145 D N -1.934 118.384 120.400 -0.137 0.000 3.090 145 D HA -0.153 4.486 4.640 -0.002 0.000 0.215 145 D C -0.507 175.704 176.300 -0.148 0.000 1.140 145 D CA 1.070 55.035 54.000 -0.059 0.000 0.937 145 D CB -1.667 39.143 40.800 0.017 0.000 1.108 145 D HN 0.402 nan 8.370 nan 0.000 0.420 146 F N 0.431 120.311 119.950 -0.118 0.000 2.578 146 F HA 0.381 4.906 4.527 -0.002 0.000 0.376 146 F C 1.978 177.701 175.800 -0.128 0.000 1.085 146 F CA 1.839 59.730 58.000 -0.182 0.000 1.260 146 F CB 0.665 39.672 39.000 0.012 0.000 1.095 146 F HN 0.158 nan 8.300 nan 0.000 0.573 147 G N 3.781 112.605 108.800 0.040 0.000 2.267 147 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.257 147 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.257 147 G C 0.995 175.859 174.900 -0.060 0.000 0.998 147 G CA 0.410 45.546 45.100 0.060 0.000 0.620 147 G HN 0.609 nan 8.290 nan 0.000 0.529 148 L N 1.000 122.199 121.223 -0.040 0.000 2.447 148 L HA 0.331 4.670 4.340 -0.002 0.000 0.225 148 L C 2.937 179.835 176.870 0.046 0.000 1.148 148 L CA 2.521 57.354 54.840 -0.013 0.000 0.808 148 L CB -0.467 41.714 42.059 0.202 0.000 0.928 148 L HN 0.590 nan 8.230 nan 0.000 0.448 149 A N -1.082 121.781 122.820 0.072 0.000 1.924 149 A HA -0.052 4.267 4.320 -0.002 0.000 0.211 149 A C 2.443 180.064 177.584 0.062 0.000 1.198 149 A CA 0.626 52.771 52.037 0.180 0.000 0.657 149 A CB -0.316 18.764 19.000 0.134 0.000 0.852 149 A HN 0.276 nan 8.150 nan 0.000 0.454 150 R N 0.097 120.584 120.500 -0.022 0.000 2.080 150 R HA -0.162 4.176 4.340 -0.002 0.000 0.236 150 R C 2.255 178.441 176.300 -0.189 0.000 1.137 150 R CA 1.706 57.769 56.100 -0.062 0.000 0.943 150 R CB -0.491 29.778 30.300 -0.052 0.000 0.846 150 R HN 0.399 nan 8.270 nan 0.000 0.431 151 A N -0.011 122.577 122.820 -0.387 0.000 1.958 151 A HA -0.132 4.186 4.320 -0.002 0.000 0.221 151 A C 0.406 177.382 177.584 -1.014 0.000 1.178 151 A CA 1.478 53.030 52.037 -0.808 0.000 0.642 151 A CB -0.310 17.976 19.000 -1.190 0.000 0.816 151 A HN 0.333 nan 8.150 nan 0.000 0.453 162 E N 0.716 120.955 120.200 0.066 0.000 2.405 162 E HA 0.257 4.606 4.350 -0.002 0.000 0.253 162 E C -0.185 176.410 176.600 -0.008 0.000 1.257 162 E CA -0.757 55.645 56.400 0.005 0.000 0.960 162 E CB 1.206 30.887 29.700 -0.032 0.000 1.077 162 E HN 0.131 nan 8.360 nan 0.000 0.512 163 V N 2.003 121.893 119.914 -0.039 0.000 2.529 163 V HA -0.046 4.072 4.120 -0.002 0.000 0.292 163 V C 0.001 176.037 176.094 -0.097 0.000 1.028 163 V CA 0.040 62.303 62.300 -0.061 0.000 1.074 163 V CB 0.876 32.663 31.823 -0.060 0.000 0.958 163 V HN 0.329 nan 8.190 nan 0.000 0.481 164 V N 5.299 125.153 119.914 -0.099 0.000 2.529 164 V HA 0.026 4.145 4.120 -0.002 0.000 0.292 164 V C 0.937 176.955 176.094 -0.126 0.000 1.028 164 V CA 0.283 62.514 62.300 -0.116 0.000 1.074 164 V CB 1.053 32.807 31.823 -0.115 0.000 0.958 164 V HN 1.022 nan 8.190 nan 0.000 0.481 165 T N 5.225 119.675 114.554 -0.173 0.000 2.940 165 T HA 0.175 4.523 4.350 -0.002 0.000 0.309 165 T C 0.594 175.235 174.700 -0.098 0.000 1.056 165 T CA -0.267 61.669 62.100 -0.272 0.000 1.137 165 T CB 0.240 68.840 68.868 -0.447 0.000 0.976 165 T HN 0.429 nan 8.240 nan 0.000 0.547 166 L N 4.471 125.669 121.223 -0.042 0.000 2.640 166 L HA 0.340 4.679 4.340 -0.002 0.000 0.230 166 L C 1.382 178.359 176.870 0.179 0.000 1.123 166 L CA 0.056 54.943 54.840 0.078 0.000 0.900 166 L CB -0.492 41.615 42.059 0.081 0.000 1.146 166 L HN 0.721 nan 8.230 nan 0.000 0.484 167 W N -0.742 120.457 121.300 -0.168 0.000 2.421 167 W HA -0.126 4.533 4.660 -0.002 0.000 0.270 167 W C 1.334 177.533 176.519 -0.533 0.000 1.233 167 W CA 0.605 57.693 57.345 -0.427 0.000 1.226 167 W CB -0.805 28.213 29.460 -0.737 0.000 1.121 167 W HN 0.229 nan 8.180 nan 0.000 0.579 168 Y N -1.151 119.361 120.300 0.354 0.000 2.612 168 Y HA 0.318 4.867 4.550 -0.002 0.000 0.250 168 Y C 0.994 177.094 175.900 0.334 0.000 1.175 168 Y CA -0.962 57.330 58.100 0.320 0.000 1.205 168 Y CB -0.457 38.114 38.460 0.185 0.000 1.201 168 Y HN -0.365 nan 8.280 nan 0.000 0.532 169 R N 1.634 122.307 120.500 0.288 0.000 2.340 169 R HA 0.563 4.902 4.340 -0.002 0.000 0.300 169 R C 0.246 176.480 176.300 -0.110 0.000 1.069 169 R CA -0.268 55.896 56.100 0.106 0.000 0.984 169 R CB 0.564 30.873 30.300 0.015 0.000 1.003 169 R HN 0.260 nan 8.270 nan 0.000 0.459 170 A N 5.695 128.316 122.820 -0.331 0.000 2.445 170 A HA 0.194 4.512 4.320 -0.002 0.000 0.242 170 A C -1.653 175.527 177.584 -0.673 0.000 1.075 170 A CA -1.215 50.281 52.037 -0.903 0.000 0.777 170 A CB 0.147 18.863 19.000 -0.473 0.000 1.013 170 A HN 0.625 nan 8.150 nan 0.000 0.493 171 P HA -0.132 nan 4.420 nan 0.000 0.222 171 P C 1.101 178.457 177.300 0.093 0.000 1.153 171 P CA 1.277 64.230 63.100 -0.244 0.000 0.798 171 P CB 0.073 31.750 31.700 -0.038 0.000 0.796 172 E N 0.614 120.907 120.200 0.155 0.000 2.153 172 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 172 E C 1.980 178.640 176.600 0.100 0.000 0.988 172 E CA 0.982 57.569 56.400 0.312 0.000 0.811 172 E CB -1.206 28.716 29.700 0.371 0.000 0.746 172 E HN 0.283 nan 8.360 nan 0.000 0.466 173 I N 0.553 121.069 120.570 -0.089 0.000 2.202 173 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 173 I C 2.305 178.388 176.117 -0.057 0.000 1.091 173 I CA 0.663 61.866 61.300 -0.162 0.000 1.368 173 I CB -0.235 37.551 38.000 -0.356 0.000 1.058 173 I HN 0.075 nan 8.210 nan 0.000 0.410 174 L N 0.249 121.433 121.223 -0.065 0.000 2.131 174 L HA -0.148 4.190 4.340 -0.002 0.000 0.210 174 L C 2.130 179.016 176.870 0.026 0.000 1.092 174 L CA 1.745 56.559 54.840 -0.043 0.000 0.759 174 L CB -0.932 41.073 42.059 -0.090 0.000 0.903 174 L HN 0.270 nan 8.230 nan 0.000 0.435 175 L N -0.982 120.292 121.223 0.085 0.000 2.612 175 L HA 0.162 4.500 4.340 -0.002 0.000 0.230 175 L C 1.345 178.271 176.870 0.094 0.000 1.140 175 L CA 0.527 55.445 54.840 0.129 0.000 0.896 175 L CB -0.459 41.686 42.059 0.145 0.000 1.065 175 L HN 0.515 nan 8.230 nan 0.000 0.447 176 G N -0.606 108.238 108.800 0.073 0.000 2.141 176 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 176 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 176 G C 0.382 175.329 174.900 0.079 0.000 0.982 176 G CA 0.041 45.179 45.100 0.063 0.000 0.662 176 G HN 0.362 nan 8.290 nan 0.000 0.527 177 C N 2.166 121.539 119.300 0.122 0.000 2.633 177 C HA 0.487 4.945 4.460 -0.002 0.000 0.415 177 C C 2.073 177.171 174.990 0.180 0.000 1.393 177 C CA 0.539 59.656 59.018 0.164 0.000 1.700 177 C CB 0.167 28.051 27.740 0.241 0.000 2.541 177 C HN 0.568 nan 8.230 nan 0.000 0.603 178 K N 4.316 124.707 120.400 -0.014 0.000 2.323 178 K HA -0.006 4.312 4.320 -0.002 0.000 0.197 178 K C -0.149 176.095 176.600 -0.593 0.000 1.043 178 K CA 1.161 57.276 56.287 -0.287 0.000 0.997 178 K CB -0.133 32.072 32.500 -0.492 0.000 0.807 178 K HN 0.789 nan 8.250 nan 0.000 0.497 179 Y N 2.315 122.570 120.300 -0.075 0.000 2.696 179 Y HA 0.229 4.778 4.550 -0.002 0.000 0.378 179 Y C -0.186 175.637 175.900 -0.128 0.000 1.012 179 Y CA -1.914 56.084 58.100 -0.170 0.000 1.396 179 Y CB -0.434 37.984 38.460 -0.069 0.000 1.415 179 Y HN 0.014 nan 8.280 nan 0.000 0.569 180 Y N -1.364 119.008 120.300 0.119 0.000 2.295 180 Y HA 0.672 5.220 4.550 -0.002 0.000 0.331 180 Y C 0.721 176.672 175.900 0.085 0.000 1.311 180 Y CA -1.217 56.946 58.100 0.104 0.000 1.430 180 Y CB 0.440 38.946 38.460 0.075 0.000 1.339 180 Y HN 0.159 nan 8.280 nan 0.000 0.552 181 S N -1.166 114.715 115.700 0.301 0.000 2.768 181 S HA 0.250 4.718 4.470 -0.002 0.000 0.300 181 S C 1.003 175.671 174.600 0.114 0.000 1.122 181 S CA -0.185 58.104 58.200 0.148 0.000 0.995 181 S CB 0.767 64.022 63.200 0.091 0.000 1.195 181 S HN 0.938 nan 8.310 nan 0.000 0.547 182 T N -1.768 112.751 114.554 -0.059 0.000 2.897 182 T HA -0.043 4.306 4.350 -0.002 0.000 0.271 182 T C 1.902 176.503 174.700 -0.165 0.000 1.084 182 T CA 1.142 63.040 62.100 -0.336 0.000 1.123 182 T CB -1.079 67.240 68.868 -0.914 0.000 0.865 182 T HN 0.950 nan 8.240 nan 0.000 0.496 183 A N 1.852 124.663 122.820 -0.016 0.000 2.076 183 A HA 0.044 4.363 4.320 -0.002 0.000 0.220 183 A C 2.687 180.362 177.584 0.151 0.000 1.160 183 A CA 1.658 53.745 52.037 0.082 0.000 0.653 183 A CB -1.127 17.922 19.000 0.082 0.000 0.801 183 A HN 0.834 nan 8.150 nan 0.000 0.455 184 V N -1.761 118.231 119.914 0.130 0.000 2.407 184 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 184 V C 1.724 177.944 176.094 0.210 0.000 1.055 184 V CA 2.496 64.870 62.300 0.123 0.000 1.049 184 V CB -0.815 31.009 31.823 0.001 0.000 0.662 184 V HN 0.428 nan 8.190 nan 0.000 0.455 185 D N 0.551 121.090 120.400 0.232 0.000 2.144 185 D HA -0.060 4.579 4.640 -0.002 0.000 0.200 185 D C 2.280 178.731 176.300 0.252 0.000 0.978 185 D CA 1.503 55.656 54.000 0.256 0.000 0.833 185 D CB -0.139 40.881 40.800 0.367 0.000 0.961 185 D HN 0.426 nan 8.370 nan 0.000 0.470 186 I N 0.606 121.341 120.570 0.275 0.000 2.208 186 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 186 I C 2.405 178.661 176.117 0.232 0.000 1.097 186 I CA 0.880 62.318 61.300 0.229 0.000 1.363 186 I CB -1.005 37.120 38.000 0.208 0.000 1.051 186 I HN 0.288 nan 8.210 nan 0.000 0.413 187 W N 2.155 123.512 121.300 0.094 0.000 2.333 187 W HA -0.236 4.423 4.660 -0.002 0.000 0.316 187 W C 2.629 179.229 176.519 0.135 0.000 1.215 187 W CA 2.020 59.422 57.345 0.095 0.000 1.278 187 W CB -0.397 29.105 29.460 0.070 0.000 1.154 187 W HN 0.107 nan 8.180 nan 0.000 0.486 188 S N 1.261 117.221 115.700 0.433 0.000 2.359 188 S HA -0.240 4.228 4.470 -0.002 0.000 0.224 188 S C 1.713 176.423 174.600 0.184 0.000 1.035 188 S CA 1.575 59.986 58.200 0.352 0.000 1.018 188 S CB -0.987 62.367 63.200 0.257 0.000 0.876 188 S HN 0.241 nan 8.310 nan 0.000 0.448 189 L N 2.299 123.597 121.223 0.124 0.000 2.083 189 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 189 L C 2.255 179.191 176.870 0.109 0.000 1.083 189 L CA 1.926 56.817 54.840 0.084 0.000 0.752 189 L CB -1.438 40.664 42.059 0.071 0.000 0.899 189 L HN 0.317 nan 8.230 nan 0.000 0.433 190 G N -1.524 107.314 108.800 0.063 0.000 2.432 190 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.219 190 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.219 190 G C 1.568 176.441 174.900 -0.045 0.000 1.135 190 G CA 1.018 46.137 45.100 0.033 0.000 0.767 190 G HN 0.534 nan 8.290 nan 0.000 0.550 191 C N 0.247 119.500 119.300 -0.079 0.000 2.450 191 C HA 0.172 4.631 4.460 -0.002 0.000 0.279 191 C C 2.797 177.856 174.990 0.115 0.000 1.335 191 C CA 0.151 59.131 59.018 -0.063 0.000 1.749 191 C CB -0.810 26.989 27.740 0.099 0.000 1.963 191 C HN 0.471 nan 8.230 nan 0.000 0.501 192 I N 0.058 120.747 120.570 0.198 0.000 2.353 192 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 192 I C 2.467 178.703 176.117 0.200 0.000 1.119 192 I CA 1.242 62.647 61.300 0.175 0.000 1.417 192 I CB -0.608 37.416 38.000 0.041 0.000 1.078 192 I HN 0.223 nan 8.210 nan 0.000 0.421 193 F N 2.620 122.580 119.950 0.017 0.000 2.069 193 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 193 F C 2.525 178.308 175.800 -0.029 0.000 1.113 193 F CA 1.462 59.473 58.000 0.017 0.000 1.214 193 F CB -0.903 38.094 39.000 -0.006 0.000 0.978 193 F HN 0.030 nan 8.300 nan 0.000 0.474 194 A N -0.182 122.528 122.820 -0.184 0.000 1.908 194 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 194 A C 2.301 179.763 177.584 -0.204 0.000 1.181 194 A CA 1.800 53.621 52.037 -0.360 0.000 0.627 194 A CB -1.075 17.669 19.000 -0.427 0.000 0.818 194 A HN 0.588 nan 8.150 nan 0.000 0.445 195 E N -0.723 119.422 120.200 -0.092 0.000 2.110 195 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 195 E C 2.064 178.671 176.600 0.013 0.000 0.988 195 E CA 1.196 57.576 56.400 -0.032 0.000 0.804 195 E CB -0.187 29.558 29.700 0.076 0.000 0.745 195 E HN 0.662 nan 8.360 nan 0.000 0.458 196 M N -0.049 119.596 119.600 0.074 0.000 2.108 196 M HA -0.177 4.301 4.480 -0.002 0.000 0.261 196 M C 2.284 178.616 176.300 0.053 0.000 1.066 196 M CA 1.132 56.495 55.300 0.105 0.000 1.107 196 M CB -0.036 32.692 32.600 0.213 0.000 1.356 196 M HN 0.101 nan 8.290 nan 0.000 0.406 197 V N -0.071 119.847 119.914 0.006 0.000 2.323 197 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 197 V C 2.569 178.621 176.094 -0.070 0.000 1.041 197 V CA 2.256 64.533 62.300 -0.038 0.000 1.025 197 V CB -0.929 30.805 31.823 -0.148 0.000 0.656 197 V HN 0.631 nan 8.190 nan 0.000 0.451 198 T N -2.601 111.890 114.554 -0.106 0.000 3.054 198 T HA -0.022 4.327 4.350 -0.002 0.000 0.259 198 T C 1.118 175.769 174.700 -0.083 0.000 1.092 198 T CA 0.455 62.488 62.100 -0.112 0.000 1.121 198 T CB -0.108 68.662 68.868 -0.163 0.000 0.912 198 T HN 0.524 nan 8.240 nan 0.000 0.489 199 R N -0.172 120.292 120.500 -0.061 0.000 3.776 199 R HA -0.115 4.224 4.340 -0.002 0.000 0.312 199 R C -0.019 176.251 176.300 -0.051 0.000 1.181 199 R CA 0.612 56.687 56.100 -0.042 0.000 0.836 199 R CB -2.231 28.045 30.300 -0.040 0.000 1.324 199 R HN 0.489 nan 8.270 nan 0.000 0.501 200 R N 0.234 120.686 120.500 -0.080 0.000 2.604 200 R HA 0.609 4.948 4.340 -0.002 0.000 0.281 200 R C -0.694 175.519 176.300 -0.144 0.000 1.020 200 R CA -0.020 56.015 56.100 -0.109 0.000 0.899 200 R CB 1.708 31.924 30.300 -0.141 0.000 1.205 200 R HN 0.203 nan 8.270 nan 0.000 0.450 201 A N 3.299 126.023 122.820 -0.161 0.000 2.531 201 A HA 0.013 4.332 4.320 -0.002 0.000 0.236 201 A C 0.887 178.242 177.584 -0.383 0.000 1.062 201 A CA -0.178 51.724 52.037 -0.226 0.000 0.760 201 A CB 0.287 19.067 19.000 -0.368 0.000 0.995 201 A HN 0.757 nan 8.150 nan 0.000 0.501 202 L N 1.879 122.832 121.223 -0.450 0.000 1.988 202 L HA 0.114 4.453 4.340 -0.002 0.000 0.207 202 L C 0.258 176.642 176.870 -0.809 0.000 1.071 202 L CA 1.952 56.343 54.840 -0.747 0.000 0.744 202 L CB -0.410 41.045 42.059 -1.006 0.000 0.893 202 L HN 0.612 nan 8.230 nan 0.000 0.433 203 F N 1.038 120.770 119.950 -0.365 0.000 2.453 203 F HA 0.400 4.926 4.527 -0.002 0.000 0.358 203 F C -2.087 173.332 175.800 -0.636 0.000 1.129 203 F CA -2.950 54.827 58.000 -0.372 0.000 1.200 203 F CB 0.123 39.007 39.000 -0.194 0.000 1.431 203 F HN 0.042 nan 8.300 nan 0.000 0.503 204 P HA 0.140 nan 4.420 nan 0.000 0.230 204 P C 0.572 177.479 177.300 -0.656 0.000 1.791 204 P CA 0.229 62.408 63.100 -1.535 0.000 1.020 204 P CB 0.343 31.233 31.700 -1.349 0.000 1.977 205 G N 2.031 110.672 108.800 -0.265 0.000 2.432 205 G HA2 0.254 4.212 3.960 -0.002 0.000 0.257 205 G HA3 0.254 4.212 3.960 -0.002 0.000 0.257 205 G C 0.364 175.389 174.900 0.208 0.000 1.238 205 G CA -0.438 44.668 45.100 0.009 0.000 0.838 205 G HN 0.288 nan 8.290 nan 0.000 0.547 206 D N -1.132 119.329 120.400 0.103 0.000 2.479 206 D HA 0.148 4.786 4.640 -0.002 0.000 0.218 206 D C 0.720 177.046 176.300 0.044 0.000 1.177 206 D CA 0.178 54.249 54.000 0.120 0.000 0.830 206 D CB 0.221 41.085 40.800 0.107 0.000 1.014 206 D HN 0.454 nan 8.370 nan 0.000 0.503 207 S N -1.546 114.156 115.700 0.004 0.000 2.672 207 S HA 0.326 4.795 4.470 -0.002 0.000 0.271 207 S C 0.455 175.010 174.600 -0.074 0.000 1.171 207 S CA -0.807 57.373 58.200 -0.034 0.000 0.817 207 S CB 1.612 64.781 63.200 -0.052 0.000 1.150 207 S HN -0.139 nan 8.310 nan 0.000 0.478 208 E N -0.365 119.777 120.200 -0.096 0.000 2.152 208 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 208 E C 1.505 177.960 176.600 -0.241 0.000 0.983 208 E CA 0.943 57.263 56.400 -0.133 0.000 0.818 208 E CB -0.198 29.440 29.700 -0.104 0.000 0.758 208 E HN 0.519 nan 8.360 nan 0.000 0.467 209 I N 1.720 122.117 120.570 -0.289 0.000 2.286 209 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 209 I C 1.919 177.679 176.117 -0.596 0.000 1.104 209 I CA 1.412 62.386 61.300 -0.542 0.000 1.397 209 I CB -0.148 37.547 38.000 -0.508 0.000 1.072 209 I HN -0.045 nan 8.210 nan 0.000 0.417 210 D N -0.540 119.673 120.400 -0.312 0.000 2.123 210 D HA -0.287 4.351 4.640 -0.002 0.000 0.196 210 D C 2.156 178.331 176.300 -0.208 0.000 0.992 210 D CA 1.406 55.291 54.000 -0.191 0.000 0.833 210 D CB -0.069 40.677 40.800 -0.090 0.000 0.954 210 D HN 0.340 nan 8.370 nan 0.000 0.455 211 Q N -0.408 119.272 119.800 -0.201 0.000 2.030 211 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 211 Q C 2.027 177.826 176.000 -0.334 0.000 0.986 211 Q CA 1.165 56.855 55.803 -0.188 0.000 0.843 211 Q CB -0.688 27.988 28.738 -0.103 0.000 0.904 211 Q HN 0.351 nan 8.270 nan 0.000 0.420 212 L N -0.479 120.472 121.223 -0.453 0.000 2.012 212 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 212 L C 1.999 178.292 176.870 -0.962 0.000 1.073 212 L CA 1.774 56.173 54.840 -0.737 0.000 0.748 212 L CB -0.822 40.741 42.059 -0.827 0.000 0.891 212 L HN 0.300 nan 8.230 nan 0.000 0.431 213 F N -0.328 119.125 119.950 -0.829 0.000 2.325 213 F HA -0.055 4.471 4.527 -0.003 0.000 0.299 213 F C 2.607 177.972 175.800 -0.725 0.000 1.090 213 F CA 0.730 58.266 58.000 -0.774 0.000 1.392 213 F CB -0.909 37.850 39.000 -0.402 0.000 1.053 213 F HN 0.129 nan 8.300 nan 0.000 0.521 214 R N 0.092 120.393 120.500 -0.332 0.000 2.092 214 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 214 R C 2.253 178.339 176.300 -0.356 0.000 1.119 214 R CA 1.300 57.230 56.100 -0.284 0.000 0.970 214 R CB -0.428 29.781 30.300 -0.152 0.000 0.864 214 R HN 0.247 nan 8.270 nan 0.000 0.440 215 I N 0.079 120.290 120.570 -0.599 0.000 2.142 215 I HA -0.285 3.883 4.170 -0.002 0.000 0.240 215 I C 1.820 177.907 176.117 -0.051 0.000 1.078 215 I CA 1.141 61.997 61.300 -0.741 0.000 1.343 215 I CB -0.324 37.348 38.000 -0.547 0.000 1.046 215 I HN 0.043 nan 8.210 nan 0.000 0.405 216 F N 1.414 121.284 119.950 -0.134 0.000 2.120 216 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 216 F C 2.673 178.388 175.800 -0.142 0.000 1.095 216 F CA 1.398 59.392 58.000 -0.010 0.000 1.249 216 F CB -1.235 37.773 39.000 0.013 0.000 0.995 216 F HN 0.063 nan 8.300 nan 0.000 0.480 217 R N -1.043 119.263 120.500 -0.323 0.000 2.148 217 R HA -0.061 4.277 4.340 -0.002 0.000 0.223 217 R C 1.974 178.216 176.300 -0.096 0.000 1.088 217 R CA 1.576 57.403 56.100 -0.455 0.000 0.985 217 R CB -0.461 29.440 30.300 -0.666 0.000 0.880 217 R HN 0.216 nan 8.270 nan 0.000 0.451 218 T N 0.195 114.756 114.554 0.012 0.000 2.983 218 T HA 0.069 4.417 4.350 -0.002 0.000 0.250 218 T C 1.094 175.870 174.700 0.127 0.000 1.037 218 T CA 0.512 62.660 62.100 0.080 0.000 1.142 218 T CB 0.221 69.221 68.868 0.221 0.000 0.876 218 T HN -0.034 nan 8.240 nan 0.000 0.455 219 L N 0.602 121.949 121.223 0.207 0.000 2.640 219 L HA 0.466 4.804 4.340 -0.002 0.000 0.230 219 L C 1.131 178.250 176.870 0.414 0.000 1.123 219 L CA 0.308 55.321 54.840 0.287 0.000 0.900 219 L CB -0.738 41.445 42.059 0.207 0.000 1.146 219 L HN 0.421 nan 8.230 nan 0.000 0.484 220 G N -0.322 108.691 108.800 0.354 0.000 2.777 220 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 220 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 220 G C -0.075 174.979 174.900 0.257 0.000 1.177 220 G CA -0.488 44.800 45.100 0.314 0.000 0.775 220 G HN -0.003 nan 8.290 nan 0.000 0.613 221 T N 5.196 119.804 114.554 0.090 0.000 2.829 221 T HA 0.431 4.780 4.350 -0.002 0.000 0.293 221 T C -1.113 173.365 174.700 -0.370 0.000 0.970 221 T CA 0.364 62.249 62.100 -0.358 0.000 1.168 221 T CB 0.979 69.712 68.868 -0.225 0.000 0.911 221 T HN 0.661 nan 8.240 nan 0.000 0.535 222 P HA 0.302 nan 4.420 nan 0.000 0.272 222 P C -0.892 176.274 177.300 -0.225 0.000 1.230 222 P CA -0.375 62.404 63.100 -0.534 0.000 0.788 222 P CB 0.768 32.050 31.700 -0.698 0.000 0.949 223 D N -1.091 119.238 120.400 -0.117 0.000 2.652 223 D HA 0.164 4.803 4.640 -0.002 0.000 0.285 223 D C 0.759 177.018 176.300 -0.068 0.000 1.173 223 D CA -0.621 53.325 54.000 -0.090 0.000 0.981 223 D CB 0.130 40.904 40.800 -0.044 0.000 1.440 223 D HN 0.124 nan 8.370 nan 0.000 0.485 224 E N -0.385 119.764 120.200 -0.085 0.000 2.265 224 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 224 E C 1.960 178.560 176.600 0.001 0.000 0.996 224 E CA 0.570 56.933 56.400 -0.062 0.000 0.832 224 E CB -0.093 29.557 29.700 -0.082 0.000 0.756 224 E HN 0.350 nan 8.360 nan 0.000 0.491 225 V N 1.268 121.190 119.914 0.012 0.000 2.237 225 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 225 V C 2.632 178.764 176.094 0.063 0.000 1.046 225 V CA 1.968 64.288 62.300 0.032 0.000 1.007 225 V CB -0.720 31.120 31.823 0.029 0.000 0.638 225 V HN 0.258 nan 8.190 nan 0.000 0.445 226 V N -4.514 115.454 119.914 0.091 0.000 2.951 226 V HA 0.040 4.159 4.120 -0.002 0.000 0.255 226 V C 0.791 177.016 176.094 0.218 0.000 1.088 226 V CA 0.596 62.977 62.300 0.134 0.000 1.109 226 V CB -0.020 31.909 31.823 0.178 0.000 0.724 226 V HN 0.604 nan 8.190 nan 0.000 0.471 227 W N 2.243 123.529 121.300 -0.023 0.000 2.330 227 W HA 0.597 5.256 4.660 -0.002 0.000 0.286 227 W C -3.299 173.191 176.519 -0.049 0.000 1.019 227 W CA -3.390 53.946 57.345 -0.015 0.000 1.485 227 W CB 0.790 30.233 29.460 -0.027 0.000 1.457 227 W HN 0.115 nan 8.180 nan 0.000 0.359 228 P HA 0.174 nan 4.420 nan 0.000 0.261 228 P C 0.901 178.203 177.300 0.004 0.000 1.183 228 P CA 2.643 65.790 63.100 0.079 0.000 0.761 228 P CB 0.717 32.471 31.700 0.090 0.000 0.785 229 G N 2.041 110.762 108.800 -0.131 0.000 2.234 229 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.235 229 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.235 229 G C 1.111 175.753 174.900 -0.430 0.000 0.997 229 G CA 0.139 45.121 45.100 -0.197 0.000 0.623 229 G HN 0.489 nan 8.290 nan 0.000 0.514 230 V N 1.935 121.434 119.914 -0.691 0.000 2.370 230 V HA -0.213 3.906 4.120 -0.002 0.000 0.252 230 V C 3.082 178.620 176.094 -0.928 0.000 1.068 230 V CA 4.169 65.851 62.300 -1.030 0.000 1.061 230 V CB -0.546 30.648 31.823 -1.048 0.000 0.656 230 V HN 1.167 nan 8.190 nan 0.000 0.455 231 T N -3.841 110.190 114.554 -0.872 0.000 3.055 231 T HA -0.025 4.323 4.350 -0.002 0.000 0.265 231 T C 1.536 175.945 174.700 -0.485 0.000 1.111 231 T CA 1.248 62.692 62.100 -1.094 0.000 1.118 231 T CB -0.140 68.362 68.868 -0.611 0.000 0.909 231 T HN 0.445 nan 8.240 nan 0.000 0.501 232 S N 0.931 116.429 115.700 -0.335 0.000 2.577 232 S HA 0.413 4.882 4.470 -0.002 0.000 0.219 232 S C 0.550 175.084 174.600 -0.111 0.000 0.962 232 S CA -0.352 57.752 58.200 -0.160 0.000 0.921 232 S CB -0.325 62.798 63.200 -0.128 0.000 0.789 232 S HN 0.517 nan 8.310 nan 0.000 0.497 233 M N 1.604 121.120 119.600 -0.140 0.000 2.255 233 M HA 0.222 4.701 4.480 -0.002 0.000 0.336 233 M C -1.682 174.634 176.300 0.027 0.000 1.135 233 M CA -2.043 53.219 55.300 -0.063 0.000 1.145 233 M CB 0.060 32.588 32.600 -0.120 0.000 1.473 233 M HN -0.176 nan 8.290 nan 0.000 0.462 234 P HA -0.158 nan 4.420 nan 0.000 0.215 234 P C 0.194 177.522 177.300 0.047 0.000 1.157 234 P CA 1.484 64.605 63.100 0.036 0.000 0.874 234 P CB 0.181 31.901 31.700 0.034 0.000 0.790 235 D N -3.425 117.023 120.400 0.080 0.000 2.402 235 D HA 0.039 4.678 4.640 -0.002 0.000 0.216 235 D C 0.133 176.509 176.300 0.128 0.000 1.128 235 D CA -0.256 53.798 54.000 0.089 0.000 0.833 235 D CB -0.401 40.460 40.800 0.101 0.000 0.971 235 D HN 0.212 nan 8.370 nan 0.000 0.503 236 Y N 2.462 122.754 120.300 -0.012 0.000 2.359 236 Y HA 0.188 4.737 4.550 -0.002 0.000 0.330 236 Y C -0.091 175.558 175.900 -0.420 0.000 1.143 236 Y CA -0.135 57.894 58.100 -0.119 0.000 1.318 236 Y CB 0.536 38.935 38.460 -0.101 0.000 1.234 236 Y HN -0.346 nan 8.280 nan 0.000 0.522 237 K N 6.976 126.260 120.400 -1.860 0.000 2.378 237 K HA 0.283 4.602 4.320 -0.002 0.000 0.252 237 K C -2.510 173.214 176.600 -1.459 0.000 0.931 237 K CA -1.963 53.540 56.287 -1.307 0.000 0.794 237 K CB 1.673 33.622 32.500 -0.918 0.000 1.181 237 K HN 0.351 nan 8.250 nan 0.000 0.425 238 P HA -0.188 nan 4.420 nan 0.000 0.218 238 P C 0.981 178.135 177.300 -0.243 0.000 1.146 238 P CA 1.305 64.235 63.100 -0.284 0.000 0.813 238 P CB 0.217 31.849 31.700 -0.113 0.000 0.778 239 S N -2.775 112.758 115.700 -0.279 0.000 2.603 239 S HA 0.017 4.486 4.470 -0.002 0.000 0.220 239 S C 0.623 175.223 174.600 0.001 0.000 0.967 239 S CA -0.263 57.862 58.200 -0.124 0.000 0.920 239 S CB -1.057 62.090 63.200 -0.087 0.000 0.773 239 S HN -0.148 nan 8.310 nan 0.000 0.529 240 F N 3.764 123.657 119.950 -0.095 0.000 2.629 240 F HA 0.291 4.817 4.527 -0.002 0.000 0.377 240 F C -1.904 173.772 175.800 -0.207 0.000 1.101 240 F CA -2.481 55.518 58.000 -0.002 0.000 1.301 240 F CB -0.747 38.297 39.000 0.073 0.000 1.062 240 F HN 0.087 nan 8.300 nan 0.000 0.583 241 P HA 0.103 nan 4.420 nan 0.000 0.272 241 P C -0.971 175.959 177.300 -0.617 0.000 1.230 241 P CA -0.303 62.368 63.100 -0.716 0.000 0.788 241 P CB 0.460 31.223 31.700 -1.562 0.000 0.949 242 K N 1.687 121.777 120.400 -0.517 0.000 2.356 242 K HA 0.223 4.542 4.320 -0.002 0.000 0.243 242 K C -0.464 175.995 176.600 -0.236 0.000 1.072 242 K CA -0.299 55.832 56.287 -0.261 0.000 1.014 242 K CB 0.533 32.944 32.500 -0.148 0.000 1.523 242 K HN 0.476 nan 8.250 nan 0.000 0.455 243 W N 1.183 122.455 121.300 -0.047 0.000 2.237 243 W HA 0.334 4.993 4.660 -0.002 0.000 0.335 243 W C 0.535 177.063 176.519 0.015 0.000 1.230 243 W CA -0.860 56.480 57.345 -0.010 0.000 1.253 243 W CB 0.899 30.370 29.460 0.017 0.000 1.129 243 W HN 0.408 nan 8.180 nan 0.000 0.590 244 A N 2.839 125.813 122.820 0.257 0.000 2.302 244 A HA 0.451 4.770 4.320 -0.002 0.000 0.285 244 A C 0.140 177.838 177.584 0.189 0.000 1.105 244 A CA -0.710 51.431 52.037 0.173 0.000 0.816 244 A CB 0.501 19.574 19.000 0.121 0.000 1.067 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 1.350 121.954 120.500 0.174 0.000 2.537 245 R HA 0.140 4.478 4.340 -0.002 0.000 0.280 245 R C -0.254 176.130 176.300 0.139 0.000 1.058 245 R CA 0.152 56.361 56.100 0.182 0.000 1.057 245 R CB 0.262 30.685 30.300 0.206 0.000 0.973 245 R HN 0.840 nan 8.270 nan 0.000 0.438 246 Q N 1.846 121.716 119.800 0.116 0.000 2.306 246 Q HA 0.040 4.379 4.340 -0.002 0.000 0.241 246 Q C -0.682 175.378 176.000 0.101 0.000 0.948 246 Q CA -0.456 55.391 55.803 0.074 0.000 0.886 246 Q CB 1.003 29.751 28.738 0.015 0.000 1.227 246 Q HN 0.531 nan 8.270 nan 0.000 0.457 247 D N 0.542 120.992 120.400 0.083 0.000 2.351 247 D HA -0.006 4.633 4.640 -0.002 0.000 0.251 247 D C 0.151 176.515 176.300 0.108 0.000 1.137 247 D CA 0.054 54.127 54.000 0.122 0.000 0.879 247 D CB 0.566 41.409 40.800 0.071 0.000 1.181 247 D HN 0.376 nan 8.370 nan 0.000 0.448 248 F N 1.725 121.649 119.950 -0.043 0.000 2.202 248 F HA -0.219 4.306 4.527 -0.002 0.000 0.301 248 F C 2.696 178.439 175.800 -0.095 0.000 1.082 248 F CA 1.428 59.377 58.000 -0.084 0.000 1.313 248 F CB -0.612 38.328 39.000 -0.101 0.000 1.024 248 F HN 0.448 nan 8.300 nan 0.000 0.495 249 S N -0.574 115.177 115.700 0.085 0.000 2.419 249 S HA -0.246 4.223 4.470 -0.002 0.000 0.233 249 S C 2.010 176.588 174.600 -0.037 0.000 1.016 249 S CA 1.279 59.488 58.200 0.015 0.000 0.974 249 S CB -0.579 62.633 63.200 0.020 0.000 0.786 249 S HN 0.489 nan 8.310 nan 0.000 0.492 250 K N 0.652 121.023 120.400 -0.047 0.000 2.305 250 K HA 0.125 4.444 4.320 -0.002 0.000 0.199 250 K C 1.612 178.128 176.600 -0.140 0.000 1.047 250 K CA 0.716 56.956 56.287 -0.077 0.000 0.976 250 K CB 0.015 32.482 32.500 -0.056 0.000 0.765 250 K HN 0.351 nan 8.250 nan 0.000 0.474 251 V N 0.652 120.438 119.914 -0.214 0.000 2.446 251 V HA -0.087 4.031 4.120 -0.002 0.000 0.244 251 V C 1.379 177.282 176.094 -0.319 0.000 1.039 251 V CA 1.229 63.331 62.300 -0.331 0.000 1.045 251 V CB 0.859 32.339 31.823 -0.572 0.000 0.681 251 V HN 0.309 nan 8.190 nan 0.000 0.459 252 V N -1.677 118.069 119.914 -0.280 0.000 2.727 252 V HA 0.462 4.581 4.120 -0.002 0.000 0.336 252 V C -2.593 173.397 176.094 -0.172 0.000 1.228 252 V CA -1.916 60.230 62.300 -0.257 0.000 1.270 252 V CB 0.114 31.729 31.823 -0.346 0.000 1.486 252 V HN 0.317 nan 8.190 nan 0.000 0.638 253 P HA 0.362 nan 4.420 nan 0.000 0.271 253 P C -2.516 174.731 177.300 -0.088 0.000 1.216 253 P CA -0.841 62.205 63.100 -0.090 0.000 0.771 253 P CB 0.818 32.474 31.700 -0.072 0.000 0.864 254 P HA 0.276 nan 4.420 nan 0.000 0.253 254 P C -0.481 176.799 177.300 -0.032 0.000 1.872 254 P CA -0.709 62.365 63.100 -0.042 0.000 1.148 254 P CB 0.138 31.823 31.700 -0.025 0.000 1.753 255 L N 2.364 123.548 121.223 -0.065 0.000 2.455 255 L HA 0.143 4.482 4.340 -0.002 0.000 0.272 255 L C 0.499 177.353 176.870 -0.027 0.000 1.174 255 L CA 0.177 54.982 54.840 -0.059 0.000 0.869 255 L CB -0.130 41.822 42.059 -0.179 0.000 1.130 255 L HN 0.135 nan 8.230 nan 0.000 0.474 256 D N 1.916 122.333 120.400 0.029 0.000 2.352 256 D HA -0.039 4.599 4.640 -0.002 0.000 0.238 256 D C 0.788 177.094 176.300 0.009 0.000 1.286 256 D CA -0.095 53.929 54.000 0.040 0.000 0.923 256 D CB 0.469 41.325 40.800 0.094 0.000 1.146 256 D HN 0.611 nan 8.370 nan 0.000 0.471 257 E N -0.601 119.612 120.200 0.021 0.000 2.153 257 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 257 E C 1.081 177.688 176.600 0.013 0.000 0.988 257 E CA 1.317 57.721 56.400 0.006 0.000 0.811 257 E CB -0.140 29.569 29.700 0.015 0.000 0.746 257 E HN 0.456 nan 8.360 nan 0.000 0.466 258 D N -0.850 119.591 120.400 0.069 0.000 2.097 258 D HA -0.087 4.551 4.640 -0.002 0.000 0.197 258 D C 1.867 178.101 176.300 -0.111 0.000 0.984 258 D CA 1.439 55.531 54.000 0.152 0.000 0.826 258 D CB -0.642 40.339 40.800 0.302 0.000 0.973 258 D HN 0.363 nan 8.370 nan 0.000 0.460 259 G N 0.865 109.444 108.800 -0.369 0.000 2.440 259 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 259 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 259 G C 1.776 176.410 174.900 -0.443 0.000 1.154 259 G CA 0.491 45.045 45.100 -0.910 0.000 0.767 259 G HN 0.217 nan 8.290 nan 0.000 0.552 260 R N 0.060 120.412 120.500 -0.247 0.000 2.081 260 R HA -0.036 4.303 4.340 -0.002 0.000 0.235 260 R C 2.966 179.133 176.300 -0.222 0.000 1.131 260 R CA 1.326 57.334 56.100 -0.152 0.000 0.960 260 R CB -0.443 29.828 30.300 -0.047 0.000 0.856 260 R HN 0.418 nan 8.270 nan 0.000 0.436 261 S N 0.942 116.538 115.700 -0.173 0.000 2.359 261 S HA -0.161 4.308 4.470 -0.002 0.000 0.224 261 S C 1.912 176.387 174.600 -0.209 0.000 1.035 261 S CA 1.301 59.420 58.200 -0.134 0.000 1.018 261 S CB -0.219 63.029 63.200 0.079 0.000 0.876 261 S HN 0.247 nan 8.310 nan 0.000 0.448 262 L N 1.383 122.366 121.223 -0.401 0.000 2.017 262 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 262 L C 2.235 178.951 176.870 -0.256 0.000 1.073 262 L CA 2.000 56.503 54.840 -0.563 0.000 0.745 262 L CB -1.078 40.446 42.059 -0.891 0.000 0.894 262 L HN 0.481 nan 8.230 nan 0.000 0.432 263 L N -0.859 120.267 121.223 -0.162 0.000 2.012 263 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 263 L C 2.735 179.536 176.870 -0.115 0.000 1.073 263 L CA 2.210 57.025 54.840 -0.042 0.000 0.748 263 L CB -1.078 40.940 42.059 -0.068 0.000 0.891 263 L HN 0.501 nan 8.230 nan 0.000 0.431 264 S N -1.137 114.354 115.700 -0.347 0.000 2.374 264 S HA -0.292 4.177 4.470 -0.002 0.000 0.227 264 S C 1.973 176.224 174.600 -0.581 0.000 1.037 264 S CA 1.826 59.619 58.200 -0.678 0.000 1.024 264 S CB -0.343 62.210 63.200 -1.077 0.000 0.861 264 S HN 0.706 nan 8.310 nan 0.000 0.456 265 Q N -0.306 119.189 119.800 -0.508 0.000 2.167 265 Q HA 0.001 4.339 4.340 -0.002 0.000 0.202 265 Q C 2.219 178.027 176.000 -0.319 0.000 0.970 265 Q CA 1.421 56.886 55.803 -0.563 0.000 0.855 265 Q CB -0.202 28.411 28.738 -0.207 0.000 0.911 265 Q HN 0.640 nan 8.270 nan 0.000 0.438 266 M N -0.144 119.350 119.600 -0.176 0.000 2.419 266 M HA -0.034 4.445 4.480 -0.002 0.000 0.264 266 M C 1.148 177.404 176.300 -0.074 0.000 1.082 266 M CA 0.932 56.200 55.300 -0.054 0.000 1.119 266 M CB 0.286 32.879 32.600 -0.012 0.000 1.398 266 M HN 0.114 nan 8.290 nan 0.000 0.453 267 L N -1.071 120.049 121.223 -0.172 0.000 2.872 267 L HA 0.198 4.537 4.340 -0.002 0.000 0.245 267 L C -0.047 176.846 176.870 0.038 0.000 1.211 267 L CA -0.374 54.326 54.840 -0.233 0.000 1.013 267 L CB -0.638 41.211 42.059 -0.349 0.000 1.326 267 L HN 0.212 nan 8.230 nan 0.000 0.525 268 H N -1.105 118.002 119.070 0.063 0.000 3.034 268 H HA -0.076 4.479 4.556 -0.002 0.000 0.324 268 H C 0.567 175.918 175.328 0.038 0.000 1.015 268 H CA -0.158 55.919 56.048 0.048 0.000 1.429 268 H CB 0.863 30.639 29.762 0.023 0.000 1.429 268 H HN 0.060 nan 8.280 nan 0.000 0.585 269 Y N 1.020 121.387 120.300 0.112 0.000 2.097 269 Y HA -0.236 4.313 4.550 -0.002 0.000 0.282 269 Y C 1.507 176.768 175.900 -1.066 0.000 1.152 269 Y CA 1.539 59.429 58.100 -0.350 0.000 1.136 269 Y CB -0.101 38.288 38.460 -0.118 0.000 0.975 269 Y HN 0.646 nan 8.280 nan 0.000 0.498 270 D N 0.459 120.491 120.400 -0.614 0.000 2.346 270 D HA 0.035 4.673 4.640 -0.002 0.000 0.260 270 D C -1.962 174.134 176.300 -0.340 0.000 1.252 270 D CA -1.964 51.595 54.000 -0.736 0.000 0.895 270 D CB 1.187 41.839 40.800 -0.247 0.000 1.097 270 D HN 0.016 nan 8.370 nan 0.000 0.489 271 P HA -0.085 nan 4.420 nan 0.000 0.220 271 P C 0.456 177.761 177.300 0.008 0.000 1.148 271 P CA 1.011 64.071 63.100 -0.066 0.000 0.803 271 P CB 0.251 31.966 31.700 0.024 0.000 0.782 272 N N -0.788 117.919 118.700 0.012 0.000 2.396 272 N HA -0.060 4.679 4.740 -0.002 0.000 0.180 272 N C 1.457 176.981 175.510 0.024 0.000 1.028 272 N CA 0.781 53.851 53.050 0.033 0.000 0.893 272 N CB -0.288 38.228 38.487 0.048 0.000 0.967 272 N HN 0.192 nan 8.380 nan 0.000 0.440 273 K N 0.257 120.652 120.400 -0.008 0.000 2.314 273 K HA 0.080 4.398 4.320 -0.002 0.000 0.198 273 K C 0.600 177.283 176.600 0.139 0.000 1.045 273 K CA -0.079 56.199 56.287 -0.016 0.000 0.988 273 K CB 0.314 32.679 32.500 -0.225 0.000 0.783 273 K HN 0.098 nan 8.250 nan 0.000 0.484 274 R N 2.023 122.613 120.500 0.149 0.000 2.623 274 R HA 0.079 4.418 4.340 -0.002 0.000 0.271 274 R C -0.057 176.343 176.300 0.167 0.000 1.043 274 R CA -0.040 56.188 56.100 0.214 0.000 1.083 274 R CB 0.289 30.689 30.300 0.167 0.000 0.974 274 R HN 0.078 nan 8.270 nan 0.000 0.436 275 I N 3.333 123.992 120.570 0.149 0.000 2.692 275 I HA -0.065 4.104 4.170 -0.002 0.000 0.284 275 I C 0.365 176.556 176.117 0.124 0.000 1.159 275 I CA 0.399 61.775 61.300 0.127 0.000 1.423 275 I CB 0.810 38.873 38.000 0.104 0.000 1.380 275 I HN 0.838 nan 8.210 nan 0.000 0.580 276 S N 5.772 121.543 115.700 0.118 0.000 2.624 276 S HA 0.364 4.833 4.470 -0.002 0.000 0.263 276 S C 1.019 175.702 174.600 0.139 0.000 1.287 276 S CA -0.164 58.112 58.200 0.126 0.000 0.990 276 S CB 1.622 64.885 63.200 0.105 0.000 0.950 276 S HN 0.790 nan 8.310 nan 0.000 0.561 277 A N 1.141 124.061 122.820 0.167 0.000 1.898 277 A HA -0.042 4.276 4.320 -0.002 0.000 0.216 277 A C 2.174 179.796 177.584 0.064 0.000 1.181 277 A CA 1.663 53.767 52.037 0.110 0.000 0.620 277 A CB -0.917 18.134 19.000 0.085 0.000 0.819 277 A HN 0.946 nan 8.150 nan 0.000 0.442 278 K N -0.264 120.180 120.400 0.073 0.000 2.026 278 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 278 K C 2.069 178.714 176.600 0.076 0.000 1.048 278 K CA 1.340 57.659 56.287 0.053 0.000 0.929 278 K CB -0.328 32.205 32.500 0.055 0.000 0.713 278 K HN 0.356 nan 8.250 nan 0.000 0.439 279 A N 0.536 123.416 122.820 0.099 0.000 2.067 279 A HA -0.004 4.315 4.320 -0.002 0.000 0.219 279 A C 2.182 179.872 177.584 0.178 0.000 1.158 279 A CA 1.526 53.637 52.037 0.123 0.000 0.661 279 A CB -0.562 18.508 19.000 0.115 0.000 0.801 279 A HN 0.474 nan 8.150 nan 0.000 0.452 280 A N 0.045 122.973 122.820 0.180 0.000 1.898 280 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 280 A C 2.057 179.849 177.584 0.346 0.000 1.181 280 A CA 1.311 53.504 52.037 0.259 0.000 0.620 280 A CB -0.586 18.531 19.000 0.195 0.000 0.819 280 A HN 0.462 nan 8.150 nan 0.000 0.442 281 L N -0.729 120.589 121.223 0.158 0.000 2.129 281 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 281 L C 2.772 179.817 176.870 0.291 0.000 1.087 281 L CA 1.081 55.971 54.840 0.085 0.000 0.757 281 L CB -0.393 41.617 42.059 -0.082 0.000 0.896 281 L HN 0.447 nan 8.230 nan 0.000 0.434 282 A N -2.209 120.768 122.820 0.261 0.000 2.238 282 A HA -0.079 4.240 4.320 -0.002 0.000 0.208 282 A C 1.031 178.790 177.584 0.292 0.000 1.177 282 A CA 0.017 52.200 52.037 0.242 0.000 0.804 282 A CB -0.670 18.422 19.000 0.152 0.000 0.823 282 A HN 0.344 nan 8.150 nan 0.000 0.482 283 H N 0.365 119.624 119.070 0.315 0.000 2.707 283 H HA 0.136 4.691 4.556 -0.002 0.000 0.359 283 H C -1.888 173.570 175.328 0.216 0.000 1.113 283 H CA -1.262 54.929 56.048 0.239 0.000 1.422 283 H CB 1.223 31.125 29.762 0.234 0.000 1.443 283 H HN -0.016 nan 8.280 nan 0.000 0.591 284 P HA -0.137 nan 4.420 nan 0.000 0.222 284 P C 1.376 178.783 177.300 0.178 0.000 1.147 284 P CA 0.597 63.708 63.100 0.018 0.000 0.790 284 P CB -0.188 31.440 31.700 -0.121 0.000 0.780 285 F N -0.238 119.825 119.950 0.189 0.000 2.184 285 F HA -0.202 4.324 4.527 -0.002 0.000 0.301 285 F C 1.472 177.094 175.800 -0.296 0.000 1.076 285 F CA 1.526 59.453 58.000 -0.121 0.000 1.295 285 F CB -0.697 38.054 39.000 -0.414 0.000 1.026 285 F HN -0.150 nan 8.300 nan 0.000 0.494 286 F N -0.076 119.943 119.950 0.116 0.000 2.776 286 F HA 0.075 4.600 4.527 -0.002 0.000 0.300 286 F C 2.301 177.993 175.800 -0.181 0.000 1.116 286 F CA 0.602 58.514 58.000 -0.146 0.000 1.375 286 F CB -1.177 37.824 39.000 0.001 0.000 1.109 286 F HN 0.036 nan 8.300 nan 0.000 0.585 287 Q N 1.607 121.436 119.800 0.048 0.000 2.242 287 Q HA -0.256 4.083 4.340 -0.002 0.000 0.211 287 Q C 0.865 176.829 176.000 -0.060 0.000 0.992 287 Q CA 2.306 58.111 55.803 0.002 0.000 0.889 287 Q CB -0.353 28.388 28.738 0.006 0.000 0.913 287 Q HN 0.442 nan 8.270 nan 0.000 0.422 288 D N -0.889 119.443 120.400 -0.113 0.000 2.643 288 D HA 0.098 4.736 4.640 -0.002 0.000 0.244 288 D C -0.485 175.706 176.300 -0.182 0.000 1.257 288 D CA -0.314 53.608 54.000 -0.131 0.000 0.831 288 D CB -0.150 40.582 40.800 -0.114 0.000 1.043 288 D HN 0.075 nan 8.370 nan 0.000 0.488 289 V N 1.069 120.842 119.914 -0.235 0.000 2.811 289 V HA 0.429 4.548 4.120 -0.002 0.000 0.302 289 V C 1.147 177.100 176.094 -0.235 0.000 1.063 289 V CA 0.091 62.212 62.300 -0.297 0.000 1.088 289 V CB 1.082 32.577 31.823 -0.548 0.000 0.982 289 V HN 0.548 nan 8.190 nan 0.000 0.485 290 T N 0.875 115.320 114.554 -0.181 0.000 2.831 290 T HA 0.568 4.917 4.350 -0.002 0.000 0.287 290 T C -0.656 173.992 174.700 -0.086 0.000 1.070 290 T CA -0.964 61.065 62.100 -0.118 0.000 1.010 290 T CB 1.961 70.776 68.868 -0.089 0.000 1.264 290 T HN 0.518 nan 8.240 nan 0.000 0.532 291 K N 1.998 122.368 120.400 -0.049 0.000 2.562 291 K HA 0.442 4.760 4.320 -0.002 0.000 0.206 291 K C -2.592 173.989 176.600 -0.030 0.000 1.033 291 K CA -1.811 54.463 56.287 -0.023 0.000 1.029 291 K CB 0.284 32.790 32.500 0.009 0.000 1.393 291 K HN 0.429 nan 8.250 nan 0.000 0.539 292 P HA 0.006 nan 4.420 nan 0.000 0.272 292 P C -0.740 176.537 177.300 -0.038 0.000 1.230 292 P CA -0.698 62.376 63.100 -0.045 0.000 0.788 292 P CB 0.788 32.452 31.700 -0.060 0.000 0.949 293 V N -0.916 118.991 119.914 -0.013 0.000 2.439 293 V HA 0.564 4.683 4.120 -0.002 0.000 0.282 293 V C -2.132 173.970 176.094 0.013 0.000 1.039 293 V CA -2.094 60.206 62.300 -0.001 0.000 0.913 293 V CB 0.531 32.360 31.823 0.010 0.000 0.983 293 V HN 0.476 nan 8.190 nan 0.000 0.460 294 P HA 0.253 nan 4.420 nan 0.000 0.274 294 P C -0.798 176.558 177.300 0.094 0.000 1.246 294 P CA -0.022 63.092 63.100 0.023 0.000 0.795 294 P CB 0.280 31.872 31.700 -0.181 0.000 1.006 295 H N 0.912 120.065 119.070 0.139 0.000 2.761 295 H HA 0.565 5.119 4.556 -0.002 0.000 0.284 295 H C -0.522 174.916 175.328 0.184 0.000 1.105 295 H CA -0.918 55.204 56.048 0.124 0.000 1.352 295 H CB -0.599 29.226 29.762 0.105 0.000 1.423 295 H HN 0.204 nan 8.280 nan 0.000 0.464 296 L N 1.525 122.783 121.223 0.058 0.000 2.362 296 L HA 0.598 4.937 4.340 -0.002 0.000 0.275 296 L C -0.148 176.770 176.870 0.080 0.000 0.998 296 L CA -1.139 53.727 54.840 0.044 0.000 0.820 296 L CB 2.155 44.200 42.059 -0.022 0.000 1.270 296 L HN 0.510 nan 8.230 nan 0.000 0.415 297 R N 3.828 124.391 120.500 0.104 0.000 2.369 297 R HA 0.546 4.885 4.340 -0.002 0.000 0.310 297 R C -0.603 175.745 176.300 0.079 0.000 1.141 297 R CA -0.429 55.728 56.100 0.095 0.000 1.116 297 R CB 0.424 30.791 30.300 0.113 0.000 1.135 297 R HN 0.648 nan 8.270 nan 0.000 0.529 298 L N 0.000 121.260 121.223 0.061 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.886 54.840 0.076 0.000 0.813 298 L CB 0.000 42.091 42.059 0.053 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502