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 1pxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 E N 0.687 120.871 120.200 -0.027 0.000 2.110 2 E HA -0.057 4.313 4.350 0.033 0.000 0.193 2 E C 0.987 177.551 176.600 -0.059 0.000 0.988 2 E CA 1.703 58.081 56.400 -0.036 0.000 0.804 2 E CB -0.193 29.483 29.700 -0.039 0.000 0.745 2 E HN 0.477 nan 8.360 nan 0.000 0.458 3 N N -0.231 118.424 118.700 -0.074 0.000 2.550 3 N HA -0.027 4.732 4.740 0.033 0.000 0.186 3 N C -0.577 174.594 175.510 -0.566 0.000 1.110 3 N CA 0.574 53.444 53.050 -0.300 0.000 0.912 3 N CB 0.168 38.426 38.487 -0.382 0.000 0.968 3 N HN 0.098 nan 8.380 nan 0.000 0.448 4 F N 0.170 120.055 119.950 -0.108 0.000 2.532 4 F HA 0.336 4.883 4.527 0.033 0.000 0.321 4 F C 0.374 176.107 175.800 -0.112 0.000 1.089 4 F CA -0.993 56.944 58.000 -0.105 0.000 0.926 4 F CB 1.776 40.706 39.000 -0.118 0.000 1.168 4 F HN -0.278 nan 8.300 nan 0.000 0.459 5 Q N 3.772 123.610 119.800 0.063 0.000 2.348 5 Q HA 0.352 4.712 4.340 0.033 0.000 0.265 5 Q C -1.094 174.902 176.000 -0.006 0.000 0.998 5 Q CA -0.806 54.994 55.803 -0.004 0.000 0.831 5 Q CB 1.165 29.885 28.738 -0.030 0.000 1.251 5 Q HN 0.608 nan 8.270 nan 0.000 0.456 6 K N 2.329 122.688 120.400 -0.068 0.000 2.350 6 K HA 0.110 4.450 4.320 0.033 0.000 0.279 6 K C 0.283 176.861 176.600 -0.036 0.000 1.027 6 K CA -0.237 55.988 56.287 -0.103 0.000 0.969 6 K CB 1.360 33.650 32.500 -0.351 0.000 0.954 6 K HN 0.466 nan 8.250 nan 0.000 0.474 7 V N 1.587 121.516 119.914 0.025 0.000 2.908 7 V HA -0.011 4.129 4.120 0.033 0.000 0.240 7 V C 0.064 176.215 176.094 0.095 0.000 1.117 7 V CA 0.715 63.034 62.300 0.032 0.000 1.133 7 V CB -0.174 31.642 31.823 -0.011 0.000 0.857 7 V HN 0.985 nan 8.190 nan 0.000 0.478 8 E N -0.469 119.849 120.200 0.196 0.000 2.389 8 E HA 0.279 4.649 4.350 0.033 0.000 0.281 8 E C -1.101 175.669 176.600 0.283 0.000 1.072 8 E CA -0.849 55.691 56.400 0.233 0.000 0.845 8 E CB 1.397 31.169 29.700 0.120 0.000 1.239 8 E HN 0.069 nan 8.360 nan 0.000 0.434 9 K N 2.713 123.154 120.400 0.067 0.000 2.312 9 K HA 0.271 4.610 4.320 0.033 0.000 0.287 9 K C 0.647 177.141 176.600 -0.176 0.000 1.062 9 K CA -0.239 55.775 56.287 -0.456 0.000 0.934 9 K CB 0.436 32.595 32.500 -0.567 0.000 1.027 9 K HN 0.659 nan 8.250 nan 0.000 0.478 10 I N 0.361 120.845 120.570 -0.144 0.000 4.082 10 I HA 0.407 4.596 4.170 0.033 0.000 0.337 10 I C 0.425 176.510 176.117 -0.053 0.000 1.352 10 I CA -0.587 60.696 61.300 -0.028 0.000 1.097 10 I CB 0.988 39.038 38.000 0.083 0.000 1.048 10 I HN 0.528 nan 8.210 nan 0.000 0.393 11 G N 1.049 109.781 108.800 -0.113 0.000 2.698 11 G HA2 0.598 4.578 3.960 0.033 0.000 0.293 11 G HA3 0.598 4.578 3.960 0.033 0.000 0.293 11 G C -1.794 173.044 174.900 -0.104 0.000 1.437 11 G CA -0.322 44.728 45.100 -0.083 0.000 0.852 11 G HN 0.051 nan 8.290 nan 0.000 0.499 12 E N 0.084 120.240 120.200 -0.073 0.000 2.361 12 E HA 0.561 4.930 4.350 0.033 0.000 0.270 12 E C -0.067 176.495 176.600 -0.064 0.000 0.911 12 E CA -0.434 55.925 56.400 -0.067 0.000 0.818 12 E CB 1.721 31.384 29.700 -0.063 0.000 1.332 12 E HN 0.876 nan 8.360 nan 0.000 0.402 13 G N 0.256 109.018 108.800 -0.064 0.000 3.166 13 G HA2 0.351 4.331 3.960 0.033 0.000 0.267 13 G HA3 0.351 4.331 3.960 0.033 0.000 0.267 13 G C 0.791 175.603 174.900 -0.146 0.000 1.256 13 G CA 0.157 45.193 45.100 -0.107 0.000 0.859 13 G HN 0.282 nan 8.290 nan 0.000 0.590 14 T N -2.224 112.162 114.554 -0.280 0.000 2.896 14 T HA -0.067 4.303 4.350 0.033 0.000 0.263 14 T C 1.834 176.373 174.700 -0.269 0.000 1.050 14 T CA 1.581 63.495 62.100 -0.310 0.000 1.140 14 T CB -0.427 68.177 68.868 -0.439 0.000 0.877 14 T HN 0.299 nan 8.240 nan 0.000 0.457 15 Y N 2.695 122.941 120.300 -0.090 0.000 2.509 15 Y HA 0.410 4.980 4.550 0.033 0.000 0.293 15 Y C 1.862 177.661 175.900 -0.168 0.000 1.133 15 Y CA -0.081 57.916 58.100 -0.172 0.000 1.283 15 Y CB -0.777 37.610 38.460 -0.122 0.000 1.001 15 Y HN 0.707 nan 8.280 nan 0.000 0.555 16 G N -1.129 107.677 108.800 0.010 0.000 2.293 16 G HA2 0.052 4.032 3.960 0.033 0.000 0.282 16 G HA3 0.052 4.032 3.960 0.033 0.000 0.282 16 G C -1.526 173.376 174.900 0.003 0.000 1.299 16 G CA -0.763 44.328 45.100 -0.015 0.000 1.018 16 G HN -0.090 nan 8.290 nan 0.000 0.478 17 V N -0.113 119.804 119.914 0.004 0.000 2.732 17 V HA 0.575 4.714 4.120 0.033 0.000 0.297 17 V C 0.570 176.674 176.094 0.016 0.000 1.060 17 V CA -0.479 61.809 62.300 -0.019 0.000 1.038 17 V CB 1.366 33.186 31.823 -0.005 0.000 1.003 17 V HN 0.874 nan 8.190 nan 0.000 0.481 18 V N 4.295 124.163 119.914 -0.076 0.000 2.448 18 V HA 0.507 4.646 4.120 0.033 0.000 0.295 18 V C -1.075 174.957 176.094 -0.104 0.000 1.025 18 V CA -0.694 61.608 62.300 0.003 0.000 0.859 18 V CB 1.382 33.218 31.823 0.021 0.000 0.988 18 V HN 0.723 nan 8.190 nan 0.000 0.431 19 Y N 2.258 122.600 120.300 0.071 0.000 2.485 19 Y HA 0.489 5.061 4.550 0.036 0.000 0.345 19 Y C 0.255 176.190 175.900 0.058 0.000 0.998 19 Y CA -0.837 57.296 58.100 0.055 0.000 1.059 19 Y CB 2.047 40.525 38.460 0.030 0.000 1.234 19 Y HN 0.500 nan 8.280 nan 0.000 0.461 20 K N 2.207 122.736 120.400 0.215 0.000 2.234 20 K HA 0.789 5.129 4.320 0.033 0.000 0.282 20 K C -1.097 175.519 176.600 0.027 0.000 1.039 20 K CA -0.132 56.176 56.287 0.035 0.000 0.928 20 K CB 0.499 32.940 32.500 -0.099 0.000 1.039 20 K HN 0.803 nan 8.250 nan 0.000 0.470 21 A N 3.973 126.784 122.820 -0.016 0.000 2.569 21 A HA 0.552 4.892 4.320 0.033 0.000 0.290 21 A C -1.465 176.141 177.584 0.037 0.000 1.136 21 A CA -0.910 51.149 52.037 0.037 0.000 0.710 21 A CB 1.516 20.581 19.000 0.108 0.000 1.303 21 A HN 0.807 nan 8.150 nan 0.000 0.413 22 R N 1.326 121.862 120.500 0.059 0.000 2.494 22 R HA 0.283 4.643 4.340 0.033 0.000 0.305 22 R C -1.116 175.182 176.300 -0.003 0.000 0.959 22 R CA -0.640 55.471 56.100 0.018 0.000 0.864 22 R CB 0.992 31.272 30.300 -0.033 0.000 1.159 22 R HN 0.805 nan 8.270 nan 0.000 0.446 23 N N 4.076 122.737 118.700 -0.065 0.000 2.405 23 N HA -0.017 4.743 4.740 0.033 0.000 0.260 23 N C 0.404 175.734 175.510 -0.300 0.000 1.152 23 N CA 0.105 52.935 53.050 -0.367 0.000 0.948 23 N CB 1.042 39.385 38.487 -0.239 0.000 1.111 23 N HN 0.549 nan 8.380 nan 0.000 0.485 24 K N 3.100 123.282 120.400 -0.364 0.000 2.173 24 K HA -0.179 4.161 4.320 0.033 0.000 0.207 24 K C 1.481 177.972 176.600 -0.182 0.000 1.046 24 K CA 0.894 57.046 56.287 -0.226 0.000 0.929 24 K CB -0.068 32.301 32.500 -0.220 0.000 0.720 24 K HN 0.593 nan 8.250 nan 0.000 0.453 25 L N 0.470 121.563 121.223 -0.217 0.000 2.121 25 L HA -0.122 4.237 4.340 0.033 0.000 0.200 25 L C 2.409 179.214 176.870 -0.108 0.000 1.132 25 L CA 1.630 56.383 54.840 -0.146 0.000 0.782 25 L CB -0.791 41.180 42.059 -0.148 0.000 0.940 25 L HN 0.244 nan 8.230 nan 0.000 0.458 26 T N -2.365 112.125 114.554 -0.106 0.000 2.869 26 T HA -0.089 4.281 4.350 0.033 0.000 0.270 26 T C 1.470 176.140 174.700 -0.051 0.000 1.082 26 T CA 1.060 63.123 62.100 -0.061 0.000 1.123 26 T CB -0.728 68.116 68.868 -0.040 0.000 0.856 26 T HN 0.815 nan 8.240 nan 0.000 0.499 27 G N 0.677 109.435 108.800 -0.070 0.000 2.184 27 G HA2 -0.291 3.689 3.960 0.033 0.000 0.264 27 G HA3 -0.291 3.689 3.960 0.033 0.000 0.264 27 G C -0.065 174.817 174.900 -0.031 0.000 0.975 27 G CA 0.396 45.465 45.100 -0.052 0.000 0.642 27 G HN 0.899 nan 8.290 nan 0.000 0.536 28 E N 0.126 120.315 120.200 -0.018 0.000 2.390 28 E HA 0.511 4.880 4.350 0.033 0.000 0.261 28 E C 0.365 176.972 176.600 0.012 0.000 1.076 28 E CA -0.296 56.111 56.400 0.012 0.000 0.905 28 E CB 1.069 30.792 29.700 0.038 0.000 0.984 28 E HN 0.332 nan 8.360 nan 0.000 0.427 29 V N 4.967 124.882 119.914 0.002 0.000 2.394 29 V HA 0.470 4.610 4.120 0.033 0.000 0.282 29 V C -0.128 175.955 176.094 -0.017 0.000 1.031 29 V CA -0.258 61.998 62.300 -0.073 0.000 0.881 29 V CB 0.985 32.696 31.823 -0.186 0.000 0.982 29 V HN 0.601 nan 8.190 nan 0.000 0.451 30 V N 2.392 122.307 119.914 0.001 0.000 3.167 30 V HA 1.017 5.156 4.120 0.033 0.000 0.310 30 V C -0.196 175.991 176.094 0.154 0.000 1.207 30 V CA -1.073 61.309 62.300 0.136 0.000 1.059 30 V CB 2.005 33.935 31.823 0.179 0.000 1.079 30 V HN 0.978 nan 8.190 nan 0.000 0.446 31 A N 1.763 124.760 122.820 0.294 0.000 2.274 31 A HA 0.839 5.179 4.320 0.033 0.000 0.309 31 A C -0.892 176.834 177.584 0.237 0.000 1.226 31 A CA -0.423 51.806 52.037 0.320 0.000 0.853 31 A CB 0.753 19.965 19.000 0.354 0.000 1.146 31 A HN 1.322 nan 8.150 nan 0.000 0.518 32 L N 2.767 124.097 121.223 0.178 0.000 2.325 32 L HA 0.495 4.855 4.340 0.033 0.000 0.281 32 L C -0.497 176.486 176.870 0.188 0.000 1.004 32 L CA -0.067 54.834 54.840 0.101 0.000 0.823 32 L CB 1.413 43.443 42.059 -0.048 0.000 1.236 32 L HN 0.643 nan 8.230 nan 0.000 0.415 33 K N 5.759 126.285 120.400 0.210 0.000 2.367 33 K HA 0.370 4.710 4.320 0.033 0.000 0.263 33 K C -0.941 175.753 176.600 0.157 0.000 1.000 33 K CA -0.731 55.678 56.287 0.204 0.000 0.891 33 K CB 1.426 34.084 32.500 0.264 0.000 1.117 33 K HN 0.509 nan 8.250 nan 0.000 0.443 34 K N 3.452 123.941 120.400 0.148 0.000 2.172 34 K HA 0.356 4.695 4.320 0.033 0.000 0.276 34 K C -0.331 176.206 176.600 -0.105 0.000 1.013 34 K CA -0.684 55.622 56.287 0.032 0.000 0.913 34 K CB 0.932 33.542 32.500 0.183 0.000 1.055 34 K HN 0.277 nan 8.250 nan 0.000 0.461 35 I N 2.979 123.392 120.570 -0.262 0.000 2.498 35 I HA 0.358 4.547 4.170 0.033 0.000 0.301 35 I C 0.480 176.426 176.117 -0.285 0.000 0.984 35 I CA -0.774 60.361 61.300 -0.275 0.000 1.204 35 I CB 1.481 39.246 38.000 -0.393 0.000 1.362 35 I HN 0.711 nan 8.210 nan 0.000 0.471 42 E N 1.273 121.484 120.200 0.019 0.000 3.136 42 E HA 0.470 4.840 4.350 0.033 0.000 0.271 42 E C 0.381 176.996 176.600 0.026 0.000 1.454 42 E CA -0.656 55.758 56.400 0.024 0.000 1.194 42 E CB 0.182 29.897 29.700 0.025 0.000 1.175 42 E HN 0.838 nan 8.360 nan 0.000 0.726 43 G N -0.473 108.351 108.800 0.039 0.000 4.465 43 G HA2 0.430 4.410 3.960 0.033 0.000 0.330 43 G HA3 0.430 4.410 3.960 0.033 0.000 0.330 43 G C -0.758 174.181 174.900 0.066 0.000 1.475 43 G CA -0.503 44.632 45.100 0.058 0.000 0.955 43 G HN 0.400 nan 8.290 nan 0.000 0.516 44 V N 0.465 120.386 119.914 0.012 0.000 3.548 44 V HA -0.150 3.989 4.120 0.033 0.000 0.496 44 V C -1.647 174.434 176.094 -0.022 0.000 0.682 44 V CA -0.476 61.799 62.300 -0.041 0.000 2.033 44 V CB -0.899 30.796 31.823 -0.214 0.000 2.463 44 V HN 0.764 nan 8.190 nan 0.000 0.506 45 P HA 0.234 nan 4.420 nan 0.000 0.271 45 P C 1.104 178.397 177.300 -0.012 0.000 1.216 45 P CA 0.385 63.491 63.100 0.009 0.000 0.776 45 P CB 1.387 33.102 31.700 0.025 0.000 0.881 46 S N 1.689 117.390 115.700 0.002 0.000 2.383 46 S HA -0.204 4.285 4.470 0.033 0.000 0.229 46 S C 1.822 176.409 174.600 -0.021 0.000 1.030 46 S CA 2.015 60.214 58.200 -0.002 0.000 1.002 46 S CB -2.009 61.199 63.200 0.013 0.000 0.829 46 S HN 0.675 nan 8.310 nan 0.000 0.467 47 T N 0.862 115.405 114.554 -0.019 0.000 2.720 47 T HA 0.010 4.379 4.350 0.033 0.000 0.268 47 T C 2.019 176.679 174.700 -0.068 0.000 1.037 47 T CA 1.367 63.448 62.100 -0.032 0.000 1.144 47 T CB -1.065 67.792 68.868 -0.018 0.000 0.864 47 T HN 0.615 nan 8.240 nan 0.000 0.444 48 A N 1.782 124.557 122.820 -0.075 0.000 1.902 48 A HA 0.076 4.415 4.320 0.033 0.000 0.217 48 A C 2.447 179.921 177.584 -0.184 0.000 1.181 48 A CA 1.349 53.291 52.037 -0.157 0.000 0.623 48 A CB -0.693 18.271 19.000 -0.060 0.000 0.818 48 A HN 0.489 nan 8.150 nan 0.000 0.443 49 I N -0.335 120.163 120.570 -0.119 0.000 2.179 49 I HA -0.209 3.980 4.170 0.033 0.000 0.242 49 I C 2.594 178.661 176.117 -0.084 0.000 1.088 49 I CA 1.653 62.890 61.300 -0.105 0.000 1.357 49 I CB -1.303 36.655 38.000 -0.070 0.000 1.051 49 I HN 0.305 nan 8.210 nan 0.000 0.409 50 R N 0.604 121.065 120.500 -0.065 0.000 2.081 50 R HA -0.171 4.188 4.340 0.033 0.000 0.235 50 R C 2.198 178.455 176.300 -0.071 0.000 1.131 50 R CA 1.086 57.156 56.100 -0.051 0.000 0.960 50 R CB -0.278 30.002 30.300 -0.034 0.000 0.856 50 R HN 0.267 nan 8.270 nan 0.000 0.436 51 E N 0.508 120.647 120.200 -0.101 0.000 2.038 51 E HA -0.147 4.223 4.350 0.033 0.000 0.195 51 E C 1.843 178.359 176.600 -0.140 0.000 1.000 51 E CA 1.281 57.609 56.400 -0.119 0.000 0.803 51 E CB -0.182 29.423 29.700 -0.158 0.000 0.750 51 E HN 0.298 nan 8.360 nan 0.000 0.448 52 I N 0.314 120.765 120.570 -0.197 0.000 2.286 52 I HA -0.262 3.927 4.170 0.033 0.000 0.248 52 I C 2.087 178.141 176.117 -0.106 0.000 1.115 52 I CA 0.943 62.131 61.300 -0.185 0.000 1.392 52 I CB -0.289 37.577 38.000 -0.224 0.000 1.065 52 I HN -0.005 nan 8.210 nan 0.000 0.418 53 S N 1.026 116.676 115.700 -0.083 0.000 2.383 53 S HA -0.110 4.379 4.470 0.033 0.000 0.229 53 S C 1.993 176.569 174.600 -0.040 0.000 1.030 53 S CA 1.252 59.422 58.200 -0.050 0.000 1.002 53 S CB -0.302 62.878 63.200 -0.033 0.000 0.829 53 S HN 0.364 nan 8.310 nan 0.000 0.467 54 L N 0.820 122.017 121.223 -0.043 0.000 2.072 54 L HA -0.003 4.356 4.340 0.033 0.000 0.205 54 L C 2.128 178.980 176.870 -0.031 0.000 1.079 54 L CA 0.846 55.668 54.840 -0.031 0.000 0.752 54 L CB -0.566 41.475 42.059 -0.029 0.000 0.906 54 L HN 0.280 nan 8.230 nan 0.000 0.436 55 L N 0.107 121.308 121.223 -0.037 0.000 2.127 55 L HA -0.234 4.126 4.340 0.033 0.000 0.211 55 L C 2.625 179.496 176.870 0.001 0.000 1.089 55 L CA 1.188 56.018 54.840 -0.016 0.000 0.757 55 L CB -0.582 41.470 42.059 -0.011 0.000 0.899 55 L HN 0.296 nan 8.230 nan 0.000 0.434 56 K N 0.247 120.635 120.400 -0.019 0.000 2.280 56 K HA -0.171 4.169 4.320 0.033 0.000 0.202 56 K C 1.608 178.208 176.600 0.000 0.000 1.047 56 K CA 1.021 57.297 56.287 -0.019 0.000 0.942 56 K CB 0.198 32.675 32.500 -0.039 0.000 0.739 56 K HN 0.291 nan 8.250 nan 0.000 0.457 57 E N 0.422 120.622 120.200 -0.000 0.000 2.371 57 E HA -0.035 4.335 4.350 0.033 0.000 0.194 57 E C -0.019 176.597 176.600 0.026 0.000 1.012 57 E CA 0.185 56.591 56.400 0.009 0.000 0.860 57 E CB 0.042 29.744 29.700 0.005 0.000 0.811 57 E HN 0.148 nan 8.360 nan 0.000 0.502 58 L N 2.257 123.498 121.223 0.031 0.000 2.418 58 L HA 0.072 4.432 4.340 0.033 0.000 0.274 58 L C 0.078 177.018 176.870 0.117 0.000 1.135 58 L CA 0.633 55.536 54.840 0.106 0.000 0.870 58 L CB -0.092 42.024 42.059 0.095 0.000 1.154 58 L HN -0.121 nan 8.230 nan 0.000 0.462 59 N N 2.340 121.089 118.700 0.082 0.000 2.399 59 N HA 0.519 5.279 4.740 0.033 0.000 0.284 59 N C -1.327 173.972 175.510 -0.351 0.000 1.025 59 N CA -0.768 52.237 53.050 -0.076 0.000 0.885 59 N CB 1.549 40.002 38.487 -0.057 0.000 1.339 59 N HN 0.575 nan 8.380 nan 0.000 0.487 60 H N 1.602 120.400 119.070 -0.453 0.000 3.085 60 H HA 0.216 4.791 4.556 0.032 0.000 0.356 60 H C -2.152 172.992 175.328 -0.305 0.000 1.178 60 H CA -1.329 54.353 56.048 -0.611 0.000 1.214 60 H CB 2.083 31.246 29.762 -0.997 0.000 1.881 60 H HN 0.283 nan 8.280 nan 0.000 0.538 61 P HA -0.092 nan 4.420 nan 0.000 0.223 61 P C -0.271 176.959 177.300 -0.116 0.000 1.144 61 P CA 1.128 64.047 63.100 -0.303 0.000 0.783 61 P CB 0.336 31.830 31.700 -0.344 0.000 0.771 62 N N -0.729 118.015 118.700 0.073 0.000 2.238 62 N HA 0.156 4.915 4.740 0.033 0.000 0.222 62 N C -0.271 175.286 175.510 0.078 0.000 1.133 62 N CA -0.169 52.946 53.050 0.109 0.000 0.854 62 N CB 0.355 38.923 38.487 0.135 0.000 1.041 62 N HN 0.052 nan 8.380 nan 0.000 0.510 63 I N 1.277 121.888 120.570 0.068 0.000 2.466 63 I HA 0.239 4.429 4.170 0.033 0.000 0.289 63 I C 0.029 176.184 176.117 0.063 0.000 1.026 63 I CA -0.991 60.345 61.300 0.060 0.000 1.078 63 I CB 1.794 39.824 38.000 0.050 0.000 1.249 63 I HN -0.255 nan 8.210 nan 0.000 0.429 64 V N 5.927 125.884 119.914 0.072 0.000 2.450 64 V HA -0.020 4.120 4.120 0.033 0.000 0.281 64 V C 0.724 176.928 176.094 0.183 0.000 1.019 64 V CA -0.206 62.140 62.300 0.076 0.000 1.062 64 V CB 0.212 32.031 31.823 -0.007 0.000 0.979 64 V HN 0.622 nan 8.190 nan 0.000 0.477 65 K N 5.090 125.590 120.400 0.166 0.000 2.412 65 K HA 0.153 4.493 4.320 0.033 0.000 0.281 65 K C -0.649 176.110 176.600 0.264 0.000 1.027 65 K CA -0.189 56.203 56.287 0.174 0.000 0.989 65 K CB 0.543 33.098 32.500 0.092 0.000 0.935 65 K HN 0.503 nan 8.250 nan 0.000 0.475 66 L N 6.785 128.115 121.223 0.178 0.000 2.295 66 L HA 0.185 4.544 4.340 0.033 0.000 0.288 66 L C -0.071 176.737 176.870 -0.104 0.000 1.079 66 L CA 0.096 54.874 54.840 -0.104 0.000 0.830 66 L CB 0.177 42.142 42.059 -0.157 0.000 1.200 66 L HN 0.767 nan 8.230 nan 0.000 0.438 67 L N 3.320 124.479 121.223 -0.107 0.000 2.023 67 L HA 0.146 4.505 4.340 0.033 0.000 0.205 67 L C 0.506 177.344 176.870 -0.052 0.000 1.073 67 L CA 1.267 56.084 54.840 -0.038 0.000 0.745 67 L CB -0.572 41.498 42.059 0.017 0.000 0.900 67 L HN 0.613 nan 8.230 nan 0.000 0.435 68 D N -2.014 118.328 120.400 -0.096 0.000 2.661 68 D HA 0.449 5.108 4.640 0.033 0.000 0.228 68 D C -1.211 175.028 176.300 -0.101 0.000 1.183 68 D CA -0.290 53.677 54.000 -0.055 0.000 0.844 68 D CB 3.194 44.011 40.800 0.028 0.000 1.555 68 D HN -0.351 nan 8.370 nan 0.000 0.453 69 V N 2.088 121.973 119.914 -0.048 0.000 2.378 69 V HA 0.429 4.569 4.120 0.033 0.000 0.288 69 V C 0.005 176.124 176.094 0.043 0.000 1.016 69 V CA -0.582 61.698 62.300 -0.033 0.000 0.840 69 V CB 1.363 33.164 31.823 -0.036 0.000 0.994 69 V HN 0.380 nan 8.190 nan 0.000 0.431 70 I N 4.682 125.304 120.570 0.087 0.000 2.354 70 I HA 0.373 4.562 4.170 0.033 0.000 0.286 70 I C -0.101 176.168 176.117 0.252 0.000 1.007 70 I CA -0.333 61.066 61.300 0.166 0.000 1.167 70 I CB 0.963 39.070 38.000 0.178 0.000 1.320 70 I HN 0.673 nan 8.210 nan 0.000 0.458 71 H N 6.266 125.389 119.070 0.090 0.000 2.724 71 H HA 0.463 5.039 4.556 0.033 0.000 0.278 71 H C -1.095 174.286 175.328 0.088 0.000 1.159 71 H CA -0.286 55.803 56.048 0.068 0.000 1.254 71 H CB 0.673 30.456 29.762 0.036 0.000 1.412 71 H HN 0.529 nan 8.280 nan 0.000 0.488 72 T N 3.716 118.402 114.554 0.221 0.000 2.909 72 T HA 0.057 4.427 4.350 0.033 0.000 0.299 72 T C -0.023 174.748 174.700 0.117 0.000 1.073 72 T CA -0.892 61.268 62.100 0.101 0.000 0.999 72 T CB 1.767 70.725 68.868 0.149 0.000 1.098 72 T HN 0.815 nan 8.240 nan 0.000 0.477 73 E N 1.681 121.901 120.200 0.032 0.000 2.440 73 E HA -0.293 4.077 4.350 0.033 0.000 0.246 73 E C -0.276 176.358 176.600 0.056 0.000 1.165 73 E CA 0.737 57.163 56.400 0.043 0.000 0.726 73 E CB -1.400 28.347 29.700 0.079 0.000 1.271 73 E HN 0.812 nan 8.360 nan 0.000 0.397 74 N N -0.903 117.822 118.700 0.042 0.000 2.708 74 N HA -0.211 4.549 4.740 0.033 0.000 0.251 74 N C -0.985 174.623 175.510 0.163 0.000 1.123 74 N CA 1.838 54.981 53.050 0.154 0.000 0.739 74 N CB -0.243 38.298 38.487 0.091 0.000 1.113 74 N HN 0.330 nan 8.380 nan 0.000 0.561 75 K N 0.047 120.533 120.400 0.144 0.000 2.281 75 K HA 0.635 4.975 4.320 0.033 0.000 0.242 75 K C -0.625 175.899 176.600 -0.127 0.000 0.971 75 K CA -0.917 55.333 56.287 -0.063 0.000 0.834 75 K CB 2.120 34.539 32.500 -0.135 0.000 1.181 75 K HN 0.010 nan 8.250 nan 0.000 0.435 76 L N 1.992 122.970 121.223 -0.408 0.000 2.356 76 L HA 0.430 4.790 4.340 0.033 0.000 0.277 76 L C -1.769 174.770 176.870 -0.551 0.000 0.996 76 L CA -0.456 54.191 54.840 -0.322 0.000 0.822 76 L CB 0.898 42.861 42.059 -0.160 0.000 1.256 76 L HN 0.435 nan 8.230 nan 0.000 0.413 77 Y N 5.136 125.431 120.300 -0.008 0.000 2.391 77 Y HA 0.625 5.194 4.550 0.032 0.000 0.341 77 Y C -0.644 175.200 175.900 -0.095 0.000 0.965 77 Y CA -0.802 57.262 58.100 -0.060 0.000 1.067 77 Y CB 1.773 40.166 38.460 -0.111 0.000 1.199 77 Y HN 0.345 nan 8.280 nan 0.000 0.450 78 L N 4.317 125.556 121.223 0.027 0.000 2.313 78 L HA 0.630 4.989 4.340 0.033 0.000 0.283 78 L C -0.875 175.850 176.870 -0.242 0.000 1.013 78 L CA -1.154 53.589 54.840 -0.162 0.000 0.816 78 L CB 1.495 43.457 42.059 -0.162 0.000 1.236 78 L HN 0.341 nan 8.230 nan 0.000 0.419 79 V N 3.689 123.395 119.914 -0.347 0.000 2.333 79 V HA 0.397 4.537 4.120 0.033 0.000 0.274 79 V C -0.295 175.628 176.094 -0.284 0.000 1.028 79 V CA -0.258 61.903 62.300 -0.232 0.000 0.851 79 V CB 0.831 32.568 31.823 -0.144 0.000 1.000 79 V HN 0.379 nan 8.190 nan 0.000 0.456 80 F N 2.351 122.331 119.950 0.049 0.000 2.523 80 F HA 0.488 5.037 4.527 0.037 0.000 0.329 80 F C 0.819 176.675 175.800 0.094 0.000 1.061 80 F CA -1.071 56.967 58.000 0.065 0.000 0.967 80 F CB 1.330 40.367 39.000 0.061 0.000 1.218 80 F HN 0.628 nan 8.300 nan 0.000 0.480 81 E N 1.056 121.437 120.200 0.301 0.000 2.418 81 E HA 0.117 4.487 4.350 0.033 0.000 0.261 81 E C -1.343 175.399 176.600 0.238 0.000 1.070 81 E CA -0.311 56.219 56.400 0.216 0.000 0.931 81 E CB 0.771 30.560 29.700 0.147 0.000 0.954 81 E HN 0.465 nan 8.360 nan 0.000 0.439 82 F N 2.612 122.591 119.950 0.049 0.000 2.421 82 F HA 0.454 5.002 4.527 0.034 0.000 0.337 82 F C -1.419 174.348 175.800 -0.054 0.000 1.105 82 F CA -0.942 57.049 58.000 -0.014 0.000 1.049 82 F CB 0.870 39.837 39.000 -0.055 0.000 1.139 82 F HN 0.384 nan 8.300 nan 0.000 0.479 83 L N 5.772 126.454 121.223 -0.901 0.000 2.381 83 L HA 0.342 4.701 4.340 0.033 0.000 0.268 83 L C 0.332 176.535 176.870 -1.112 0.000 0.997 83 L CA -0.424 54.015 54.840 -0.669 0.000 0.818 83 L CB 1.903 43.769 42.059 -0.321 0.000 1.310 83 L HN 0.645 nan 8.230 nan 0.000 0.416 84 H N -0.377 118.365 119.070 -0.547 0.000 2.495 84 H HA 0.119 4.694 4.556 0.031 0.000 0.287 84 H C 0.095 175.318 175.328 -0.176 0.000 1.033 84 H CA 0.746 56.610 56.048 -0.308 0.000 1.307 84 H CB 0.296 30.048 29.762 -0.017 0.000 1.401 84 H HN 0.490 nan 8.280 nan 0.000 0.555 85 Q N 0.606 120.360 119.800 -0.076 0.000 2.418 85 Q HA 0.233 4.592 4.340 0.033 0.000 0.282 85 Q C -1.607 174.344 176.000 -0.081 0.000 1.044 85 Q CA -1.072 54.711 55.803 -0.034 0.000 0.813 85 Q CB 2.059 30.818 28.738 0.036 0.000 1.428 85 Q HN 0.292 nan 8.270 nan 0.000 0.402 86 D N 0.869 121.246 120.400 -0.039 0.000 2.326 86 D HA 0.178 4.837 4.640 0.033 0.000 0.248 86 D C 0.484 176.788 176.300 0.007 0.000 1.001 86 D CA -0.726 53.240 54.000 -0.056 0.000 0.961 86 D CB 0.900 41.667 40.800 -0.054 0.000 1.183 86 D HN 0.460 nan 8.370 nan 0.000 0.502 87 L N 0.322 121.535 121.223 -0.017 0.000 2.131 87 L HA -0.051 4.308 4.340 0.033 0.000 0.210 87 L C 1.979 178.929 176.870 0.134 0.000 1.092 87 L CA 1.801 56.686 54.840 0.075 0.000 0.759 87 L CB -0.850 41.211 42.059 0.004 0.000 0.903 87 L HN 0.574 nan 8.230 nan 0.000 0.435 88 K N 0.197 120.635 120.400 0.064 0.000 2.009 88 K HA -0.196 4.143 4.320 0.033 0.000 0.210 88 K C 2.018 178.670 176.600 0.086 0.000 1.049 88 K CA 1.871 58.197 56.287 0.067 0.000 0.929 88 K CB -0.187 32.331 32.500 0.030 0.000 0.714 88 K HN 0.322 nan 8.250 nan 0.000 0.440 89 K N -0.845 119.610 120.400 0.092 0.000 2.097 89 K HA -0.114 4.225 4.320 0.033 0.000 0.205 89 K C 2.114 178.804 176.600 0.150 0.000 1.050 89 K CA 1.326 57.674 56.287 0.101 0.000 0.938 89 K CB -0.343 32.215 32.500 0.096 0.000 0.718 89 K HN 0.123 nan 8.250 nan 0.000 0.442 90 F N 1.882 121.857 119.950 0.041 0.000 2.171 90 F HA -0.128 4.428 4.527 0.049 0.000 0.300 90 F C 2.044 177.885 175.800 0.069 0.000 1.090 90 F CA 1.415 59.454 58.000 0.066 0.000 1.293 90 F CB -0.115 38.939 39.000 0.090 0.000 1.013 90 F HN -0.075 nan 8.300 nan 0.000 0.486 91 M N -0.393 119.213 119.600 0.009 0.000 2.200 91 M HA -0.181 4.319 4.480 0.033 0.000 0.265 91 M C 1.781 178.026 176.300 -0.093 0.000 1.066 91 M CA 1.498 56.747 55.300 -0.086 0.000 1.127 91 M CB -0.582 32.040 32.600 0.036 0.000 1.379 91 M HN 0.006 nan 8.290 nan 0.000 0.420 92 D N 0.884 121.267 120.400 -0.028 0.000 2.123 92 D HA -0.120 4.540 4.640 0.033 0.000 0.196 92 D C 1.940 178.205 176.300 -0.058 0.000 0.992 92 D CA 1.681 55.668 54.000 -0.022 0.000 0.833 92 D CB -0.171 40.637 40.800 0.013 0.000 0.954 92 D HN 0.342 nan 8.370 nan 0.000 0.455 93 A N 0.296 123.070 122.820 -0.077 0.000 2.067 93 A HA -0.061 4.279 4.320 0.033 0.000 0.219 93 A C 2.136 179.614 177.584 -0.177 0.000 1.158 93 A CA 1.159 53.139 52.037 -0.095 0.000 0.661 93 A CB -0.022 18.951 19.000 -0.045 0.000 0.801 93 A HN 0.128 nan 8.150 nan 0.000 0.452 94 S N -0.644 114.893 115.700 -0.271 0.000 2.557 94 S HA 0.385 4.874 4.470 0.033 0.000 0.223 94 S C 1.738 176.237 174.600 -0.169 0.000 0.969 94 S CA 0.300 58.330 58.200 -0.283 0.000 0.927 94 S CB 0.314 63.231 63.200 -0.471 0.000 0.806 94 S HN 0.713 nan 8.310 nan 0.000 0.489 95 A N 1.692 124.439 122.820 -0.122 0.000 2.024 95 A HA -0.030 4.309 4.320 0.033 0.000 0.220 95 A C 1.866 179.407 177.584 -0.071 0.000 1.164 95 A CA 1.160 53.148 52.037 -0.080 0.000 0.643 95 A CB -0.537 18.430 19.000 -0.054 0.000 0.806 95 A HN 0.510 nan 8.150 nan 0.000 0.451 96 L N -1.052 120.126 121.223 -0.075 0.000 2.127 96 L HA -0.057 4.303 4.340 0.033 0.000 0.203 96 L C 2.781 179.613 176.870 -0.064 0.000 1.080 96 L CA 1.690 56.492 54.840 -0.063 0.000 0.768 96 L CB -0.471 41.552 42.059 -0.059 0.000 0.924 96 L HN 0.608 nan 8.230 nan 0.000 0.444 97 T N -3.684 110.824 114.554 -0.077 0.000 3.015 97 T HA 0.406 4.776 4.350 0.033 0.000 0.250 97 T C 0.969 175.630 174.700 -0.066 0.000 1.057 97 T CA 0.324 62.383 62.100 -0.068 0.000 1.066 97 T CB 0.554 69.378 68.868 -0.074 0.000 0.959 97 T HN 0.403 nan 8.240 nan 0.000 0.488 98 G N 1.347 110.096 108.800 -0.084 0.000 2.712 98 G HA2 -0.054 3.926 3.960 0.033 0.000 0.686 98 G HA3 -0.054 3.926 3.960 0.033 0.000 0.686 98 G C -0.668 174.189 174.900 -0.073 0.000 1.321 98 G CA -0.639 44.417 45.100 -0.073 0.000 0.813 98 G HN 0.637 nan 8.290 nan 0.000 0.599 99 I N 2.300 122.840 120.570 -0.050 0.000 2.441 99 I HA 0.240 4.429 4.170 0.033 0.000 0.287 99 I C -1.563 174.572 176.117 0.030 0.000 1.049 99 I CA -1.711 59.588 61.300 -0.002 0.000 1.381 99 I CB 1.150 39.200 38.000 0.085 0.000 1.409 99 I HN 0.244 nan 8.210 nan 0.000 0.523 100 P HA -0.051 nan 4.420 nan 0.000 0.266 100 P C 0.571 177.892 177.300 0.035 0.000 1.195 100 P CA -0.286 62.827 63.100 0.023 0.000 0.768 100 P CB 0.643 32.352 31.700 0.015 0.000 0.838 101 L N 7.017 128.266 121.223 0.043 0.000 2.043 101 L HA -0.125 4.235 4.340 0.033 0.000 0.212 101 L C -0.915 175.977 176.870 0.035 0.000 1.075 101 L CA 2.551 57.436 54.840 0.075 0.000 0.752 101 L CB -1.987 40.118 42.059 0.078 0.000 0.891 101 L HN 0.416 nan 8.230 nan 0.000 0.432 102 P HA -0.178 nan 4.420 nan 0.000 0.218 102 P C 1.841 179.096 177.300 -0.076 0.000 1.148 102 P CA 1.150 64.216 63.100 -0.057 0.000 0.822 102 P CB -0.054 31.612 31.700 -0.056 0.000 0.784 103 L N -1.089 120.081 121.223 -0.089 0.000 2.131 103 L HA -0.026 4.333 4.340 0.033 0.000 0.206 103 L C 2.106 178.834 176.870 -0.236 0.000 1.087 103 L CA 1.482 56.178 54.840 -0.238 0.000 0.767 103 L CB -1.050 40.878 42.059 -0.218 0.000 0.917 103 L HN -0.122 nan 8.230 nan 0.000 0.441 104 I N -0.423 120.147 120.570 0.001 0.000 2.179 104 I HA -0.340 3.849 4.170 0.033 0.000 0.242 104 I C 2.527 178.778 176.117 0.223 0.000 1.088 104 I CA 1.579 62.988 61.300 0.181 0.000 1.357 104 I CB -0.393 37.781 38.000 0.289 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.409 105 K N 0.569 121.068 120.400 0.165 0.000 2.063 105 K HA -0.228 4.111 4.320 0.033 0.000 0.208 105 K C 2.374 179.108 176.600 0.223 0.000 1.048 105 K CA 1.879 58.264 56.287 0.164 0.000 0.928 105 K CB -0.120 32.291 32.500 -0.148 0.000 0.713 105 K HN 0.146 nan 8.250 nan 0.000 0.442 106 S N -0.524 115.225 115.700 0.082 0.000 2.356 106 S HA -0.164 4.325 4.470 0.033 0.000 0.223 106 S C 1.918 176.677 174.600 0.265 0.000 1.032 106 S CA 1.065 59.327 58.200 0.104 0.000 1.005 106 S CB -0.392 62.790 63.200 -0.030 0.000 0.867 106 S HN 0.385 nan 8.310 nan 0.000 0.449 107 Y N 1.184 121.558 120.300 0.123 0.000 2.145 107 Y HA -0.013 4.553 4.550 0.026 0.000 0.286 107 Y C 2.347 178.303 175.900 0.094 0.000 1.145 107 Y CA 0.633 58.789 58.100 0.093 0.000 1.148 107 Y CB -1.341 37.178 38.460 0.097 0.000 0.981 107 Y HN 0.298 nan 8.280 nan 0.000 0.507 108 L N -0.792 120.615 121.223 0.307 0.000 2.042 108 L HA -0.228 4.131 4.340 0.033 0.000 0.210 108 L C 2.268 179.214 176.870 0.128 0.000 1.076 108 L CA 1.553 56.507 54.840 0.189 0.000 0.749 108 L CB -1.168 40.969 42.059 0.130 0.000 0.893 108 L HN 0.145 nan 8.230 nan 0.000 0.432 109 F N 0.078 119.990 119.950 -0.063 0.000 2.102 109 F HA -0.251 4.294 4.527 0.031 0.000 0.298 109 F C 2.491 178.155 175.800 -0.226 0.000 1.105 109 F CA 1.973 59.697 58.000 -0.460 0.000 1.239 109 F CB -0.309 38.410 39.000 -0.468 0.000 0.991 109 F HN 0.225 nan 8.300 nan 0.000 0.474 110 Q N 0.035 119.836 119.800 0.001 0.000 2.079 110 Q HA -0.172 4.187 4.340 0.033 0.000 0.200 110 Q C 2.355 178.299 176.000 -0.093 0.000 0.974 110 Q CA 1.825 57.598 55.803 -0.050 0.000 0.840 110 Q CB -0.343 28.443 28.738 0.080 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.430 111 L N 0.319 121.513 121.223 -0.048 0.000 2.083 111 L HA -0.207 4.152 4.340 0.033 0.000 0.209 111 L C 2.250 179.060 176.870 -0.099 0.000 1.083 111 L CA 0.904 55.715 54.840 -0.049 0.000 0.752 111 L CB -0.340 41.714 42.059 -0.008 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -0.920 120.211 121.223 -0.153 0.000 2.141 112 L HA -0.206 4.154 4.340 0.033 0.000 0.209 112 L C 2.684 179.401 176.870 -0.254 0.000 1.094 112 L CA 1.103 55.834 54.840 -0.182 0.000 0.763 112 L CB -0.398 41.532 42.059 -0.215 0.000 0.908 112 L HN 0.335 nan 8.230 nan 0.000 0.437 113 Q N -0.396 119.205 119.800 -0.332 0.000 2.079 113 Q HA -0.139 4.221 4.340 0.033 0.000 0.200 113 Q C 2.339 178.151 176.000 -0.312 0.000 0.974 113 Q CA 1.431 57.067 55.803 -0.279 0.000 0.840 113 Q CB -0.421 28.186 28.738 -0.218 0.000 0.898 113 Q HN 0.599 nan 8.270 nan 0.000 0.430 114 G N 0.846 109.475 108.800 -0.285 0.000 2.418 114 G HA2 -0.234 3.745 3.960 0.033 0.000 0.217 114 G HA3 -0.234 3.745 3.960 0.033 0.000 0.217 114 G C 1.325 175.954 174.900 -0.451 0.000 1.158 114 G CA 0.611 45.464 45.100 -0.413 0.000 0.771 114 G HN 0.115 nan 8.290 nan 0.000 0.545 115 L N 1.269 122.284 121.223 -0.348 0.000 2.056 115 L HA 0.127 4.487 4.340 0.033 0.000 0.207 115 L C 3.291 179.827 176.870 -0.557 0.000 1.078 115 L CA 1.660 56.192 54.840 -0.513 0.000 0.749 115 L CB -0.800 41.075 42.059 -0.307 0.000 0.901 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 A N -0.845 121.807 122.820 -0.280 0.000 1.883 116 A HA -0.302 4.038 4.320 0.033 0.000 0.217 116 A C 2.292 179.814 177.584 -0.103 0.000 1.186 116 A CA 2.011 53.974 52.037 -0.124 0.000 0.624 116 A CB -1.066 17.881 19.000 -0.088 0.000 0.822 116 A HN 0.402 nan 8.150 nan 0.000 0.444 117 F N 0.551 120.300 119.950 -0.334 0.000 2.046 117 F HA -0.249 4.297 4.527 0.032 0.000 0.297 117 F C 2.533 178.254 175.800 -0.132 0.000 1.123 117 F CA 1.724 59.569 58.000 -0.258 0.000 1.199 117 F CB -0.911 37.737 39.000 -0.587 0.000 0.972 117 F HN 0.308 nan 8.300 nan 0.000 0.474 118 C N 0.361 119.388 119.300 -0.455 0.000 2.413 118 C HA -0.216 4.264 4.460 0.033 0.000 0.276 118 C C 2.744 177.646 174.990 -0.146 0.000 1.236 118 C CA 1.317 60.035 59.018 -0.499 0.000 1.735 118 C CB -1.650 25.540 27.740 -0.918 0.000 2.031 118 C HN 0.548 nan 8.230 nan 0.000 0.474 119 H N 1.231 120.230 119.070 -0.119 0.000 2.421 119 H HA -0.084 4.491 4.556 0.032 0.000 0.298 119 H C 2.522 177.810 175.328 -0.067 0.000 1.087 119 H CA 1.921 57.956 56.048 -0.023 0.000 1.330 119 H CB -0.836 28.940 29.762 0.024 0.000 1.388 119 H HN 0.632 nan 8.280 nan 0.000 0.526 120 S N 0.045 115.740 115.700 -0.009 0.000 2.447 120 S HA -0.144 4.346 4.470 0.033 0.000 0.233 120 S C 1.337 175.774 174.600 -0.273 0.000 1.006 120 S CA 1.057 59.178 58.200 -0.132 0.000 0.957 120 S CB -0.326 62.765 63.200 -0.181 0.000 0.773 120 S HN 0.509 nan 8.310 nan 0.000 0.507 121 H N 0.826 119.764 119.070 -0.220 0.000 2.529 121 H HA 0.464 5.039 4.556 0.032 0.000 0.277 121 H C 0.362 175.632 175.328 -0.098 0.000 1.004 121 H CA -0.077 55.850 56.048 -0.201 0.000 1.167 121 H CB 0.168 29.730 29.762 -0.333 0.000 1.445 121 H HN 0.295 nan 8.280 nan 0.000 0.554 122 R N -1.085 119.435 120.500 0.033 0.000 3.776 122 R HA -0.119 4.240 4.340 0.033 0.000 0.312 122 R C -1.068 175.290 176.300 0.096 0.000 1.181 122 R CA 0.499 56.630 56.100 0.052 0.000 0.836 122 R CB -2.374 27.937 30.300 0.018 0.000 1.324 122 R HN 0.046 nan 8.270 nan 0.000 0.501 123 V N 2.027 122.024 119.914 0.138 0.000 2.435 123 V HA 0.602 4.742 4.120 0.033 0.000 0.290 123 V C 0.544 176.880 176.094 0.404 0.000 1.030 123 V CA -0.516 61.899 62.300 0.193 0.000 0.881 123 V CB 1.531 33.424 31.823 0.116 0.000 0.983 123 V HN 0.269 nan 8.190 nan 0.000 0.445 124 L N 1.300 122.773 121.223 0.417 0.000 2.309 124 L HA 0.688 5.048 4.340 0.033 0.000 0.261 124 L C 0.679 177.730 176.870 0.301 0.000 1.021 124 L CA -0.713 54.451 54.840 0.539 0.000 0.823 124 L CB 1.866 44.132 42.059 0.345 0.000 1.366 124 L HN 0.582 nan 8.230 nan 0.000 0.423 125 H N 0.242 119.203 119.070 -0.181 0.000 2.361 125 H HA 0.191 4.768 4.556 0.034 0.000 0.308 125 H C 1.639 176.880 175.328 -0.145 0.000 1.053 125 H CA 1.305 57.002 56.048 -0.585 0.000 1.377 125 H CB 0.456 29.466 29.762 -1.254 0.000 1.434 125 H HN 0.823 nan 8.280 nan 0.000 0.548 126 R N -0.551 120.049 120.500 0.166 0.000 3.769 126 R HA -0.165 4.195 4.340 0.033 0.000 0.443 126 R C -0.838 175.561 176.300 0.166 0.000 0.647 126 R CA 1.722 57.918 56.100 0.160 0.000 1.563 126 R CB -1.787 28.617 30.300 0.173 0.000 2.174 126 R HN 0.547 nan 8.270 nan 0.000 0.403 127 D N 1.001 121.609 120.400 0.346 0.000 2.804 127 D HA 0.251 4.911 4.640 0.033 0.000 0.308 127 D C 0.158 176.561 176.300 0.171 0.000 1.371 127 D CA -0.227 53.917 54.000 0.240 0.000 0.823 127 D CB 0.037 40.931 40.800 0.157 0.000 1.126 127 D HN 0.189 nan 8.370 nan 0.000 0.467 128 L N 1.642 122.823 121.223 -0.070 0.000 2.525 128 L HA 0.078 4.437 4.340 0.033 0.000 0.278 128 L C 0.815 177.501 176.870 -0.307 0.000 1.218 128 L CA 0.802 55.390 54.840 -0.420 0.000 0.878 128 L CB 0.281 42.109 42.059 -0.384 0.000 1.127 128 L HN 0.052 nan 8.230 nan 0.000 0.492 129 K N 1.979 122.131 120.400 -0.413 0.000 2.597 129 K HA 0.376 4.715 4.320 0.033 0.000 0.282 129 K C -2.822 173.526 176.600 -0.421 0.000 0.975 129 K CA -1.596 54.334 56.287 -0.595 0.000 0.867 129 K CB 1.549 33.867 32.500 -0.304 0.000 1.465 129 K HN -0.045 nan 8.250 nan 0.000 0.417 130 P HA -0.209 nan 4.420 nan 0.000 0.216 130 P C 0.755 177.979 177.300 -0.127 0.000 1.150 130 P CA 1.505 64.494 63.100 -0.185 0.000 0.843 130 P CB 0.162 31.818 31.700 -0.074 0.000 0.787 131 Q N -0.567 119.161 119.800 -0.120 0.000 2.234 131 Q HA -0.152 4.208 4.340 0.033 0.000 0.206 131 Q C 0.932 176.877 176.000 -0.091 0.000 0.980 131 Q CA 1.519 57.271 55.803 -0.085 0.000 0.869 131 Q CB -0.933 27.761 28.738 -0.074 0.000 0.912 131 Q HN 0.511 nan 8.270 nan 0.000 0.436 132 N N -0.973 117.659 118.700 -0.114 0.000 2.273 132 N HA 0.160 4.919 4.740 0.033 0.000 0.231 132 N C -1.062 174.378 175.510 -0.117 0.000 1.134 132 N CA -0.062 52.932 53.050 -0.093 0.000 0.856 132 N CB 0.458 38.930 38.487 -0.025 0.000 1.068 132 N HN -0.027 nan 8.380 nan 0.000 0.510 133 L N 1.145 122.287 121.223 -0.135 0.000 2.294 133 L HA 0.497 4.856 4.340 0.033 0.000 0.283 133 L C -0.687 176.086 176.870 -0.162 0.000 1.015 133 L CA -0.678 54.074 54.840 -0.148 0.000 0.831 133 L CB 1.206 43.170 42.059 -0.158 0.000 1.217 133 L HN 0.183 nan 8.230 nan 0.000 0.420 134 L N 5.169 126.290 121.223 -0.170 0.000 2.325 134 L HA 0.674 5.033 4.340 0.033 0.000 0.278 134 L C -0.144 176.591 176.870 -0.225 0.000 1.023 134 L CA -0.714 54.014 54.840 -0.187 0.000 0.811 134 L CB 1.816 43.768 42.059 -0.179 0.000 1.249 134 L HN 0.423 nan 8.230 nan 0.000 0.431 135 I N -0.111 120.320 120.570 -0.232 0.000 2.846 135 I HA 0.665 4.854 4.170 0.033 0.000 0.307 135 I C -1.166 174.861 176.117 -0.149 0.000 1.053 135 I CA -0.606 60.546 61.300 -0.247 0.000 1.050 135 I CB 1.828 39.604 38.000 -0.373 0.000 1.239 135 I HN 0.711 nan 8.210 nan 0.000 0.439 136 N N 0.560 119.199 118.700 -0.102 0.000 2.966 136 N HA 0.370 5.130 4.740 0.033 0.000 0.314 136 N C 0.540 176.023 175.510 -0.045 0.000 1.397 136 N CA 0.065 53.087 53.050 -0.047 0.000 0.776 136 N CB 0.323 38.801 38.487 -0.015 0.000 1.576 136 N HN 0.679 nan 8.380 nan 0.000 0.592 137 T N -3.544 110.989 114.554 -0.035 0.000 2.962 137 T HA -0.025 4.345 4.350 0.033 0.000 0.270 137 T C 0.806 175.492 174.700 -0.024 0.000 1.088 137 T CA 1.188 63.265 62.100 -0.039 0.000 1.127 137 T CB -0.318 68.520 68.868 -0.050 0.000 0.883 137 T HN 0.500 nan 8.240 nan 0.000 0.493 138 E N 1.061 121.253 120.200 -0.013 0.000 2.511 138 E HA 0.331 4.700 4.350 0.033 0.000 0.196 138 E C 1.584 178.190 176.600 0.010 0.000 1.066 138 E CA 0.649 57.046 56.400 -0.005 0.000 0.871 138 E CB -0.471 29.227 29.700 -0.004 0.000 0.863 138 E HN 0.705 nan 8.360 nan 0.000 0.520 139 G N -0.772 108.044 108.800 0.027 0.000 2.159 139 G HA2 -0.233 3.746 3.960 0.033 0.000 0.227 139 G HA3 -0.233 3.746 3.960 0.033 0.000 0.227 139 G C 0.377 175.373 174.900 0.159 0.000 0.986 139 G CA -0.003 45.144 45.100 0.079 0.000 0.651 139 G HN 0.503 nan 8.290 nan 0.000 0.523 140 A N -0.421 122.446 122.820 0.079 0.000 2.279 140 A HA 0.883 5.222 4.320 0.033 0.000 0.303 140 A C -0.034 177.526 177.584 -0.040 0.000 1.108 140 A CA 0.032 52.097 52.037 0.047 0.000 0.830 140 A CB 1.106 20.105 19.000 -0.003 0.000 1.106 140 A HN 1.445 nan 8.150 nan 0.000 0.493 141 I N -0.010 120.501 120.570 -0.099 0.000 2.619 141 I HA 0.519 4.709 4.170 0.033 0.000 0.292 141 I C -1.108 174.924 176.117 -0.142 0.000 1.100 141 I CA -0.576 60.566 61.300 -0.264 0.000 1.043 141 I CB 1.860 39.525 38.000 -0.558 0.000 1.239 141 I HN 0.719 nan 8.210 nan 0.000 0.420 142 K N 7.061 127.381 120.400 -0.135 0.000 2.426 142 K HA 0.558 4.897 4.320 0.033 0.000 0.251 142 K C -1.597 174.976 176.600 -0.045 0.000 0.941 142 K CA -0.847 55.402 56.287 -0.064 0.000 0.808 142 K CB 2.633 35.106 32.500 -0.046 0.000 1.265 142 K HN 0.432 nan 8.250 nan 0.000 0.432 143 L N 2.002 123.244 121.223 0.033 0.000 2.290 143 L HA 0.443 4.802 4.340 0.033 0.000 0.284 143 L C -0.038 176.917 176.870 0.143 0.000 1.078 143 L CA -0.323 54.584 54.840 0.112 0.000 0.815 143 L CB 1.311 43.567 42.059 0.327 0.000 1.162 143 L HN 0.707 nan 8.230 nan 0.000 0.435 144 A N 1.839 124.703 122.820 0.073 0.000 2.337 144 A HA 0.630 4.969 4.320 0.033 0.000 0.329 144 A C -0.118 177.518 177.584 0.087 0.000 1.146 144 A CA -0.383 51.646 52.037 -0.014 0.000 0.800 144 A CB 0.754 19.666 19.000 -0.147 0.000 1.220 144 A HN 0.836 nan 8.150 nan 0.000 0.472 145 D N -0.820 119.534 120.400 -0.077 0.000 3.091 145 D HA -0.144 4.515 4.640 0.033 0.000 0.216 145 D C -0.568 175.612 176.300 -0.199 0.000 1.129 145 D CA 1.029 54.958 54.000 -0.118 0.000 0.913 145 D CB -1.814 38.955 40.800 -0.052 0.000 1.101 145 D HN 0.439 nan 8.370 nan 0.000 0.426 146 F N 0.823 120.754 119.950 -0.031 0.000 2.538 146 F HA 0.389 4.936 4.527 0.033 0.000 0.371 146 F C 2.001 177.767 175.800 -0.056 0.000 1.087 146 F CA 2.054 60.048 58.000 -0.010 0.000 1.250 146 F CB 0.929 39.993 39.000 0.106 0.000 1.110 146 F HN 0.182 nan 8.300 nan 0.000 0.570 147 G N 3.163 112.024 108.800 0.102 0.000 2.234 147 G HA2 -0.337 3.643 3.960 0.033 0.000 0.260 147 G HA3 -0.337 3.643 3.960 0.033 0.000 0.260 147 G C 0.952 175.813 174.900 -0.066 0.000 0.987 147 G CA 0.434 45.568 45.100 0.057 0.000 0.625 147 G HN 0.562 nan 8.290 nan 0.000 0.532 148 L N 1.084 122.227 121.223 -0.134 0.000 2.093 148 L HA 0.340 4.700 4.340 0.033 0.000 0.208 148 L C 3.233 180.114 176.870 0.019 0.000 1.085 148 L CA 2.738 57.455 54.840 -0.205 0.000 0.755 148 L CB -1.129 40.629 42.059 -0.502 0.000 0.904 148 L HN 0.529 nan 8.230 nan 0.000 0.435 149 A N -0.474 122.418 122.820 0.121 0.000 1.883 149 A HA -0.261 4.079 4.320 0.033 0.000 0.217 149 A C 2.559 180.239 177.584 0.159 0.000 1.186 149 A CA 2.006 54.188 52.037 0.242 0.000 0.624 149 A CB -0.549 18.550 19.000 0.164 0.000 0.822 149 A HN 0.396 nan 8.150 nan 0.000 0.444 150 R N -0.528 120.017 120.500 0.076 0.000 2.073 150 R HA 0.010 4.369 4.340 0.033 0.000 0.229 150 R C 2.301 178.588 176.300 -0.022 0.000 1.120 150 R CA 1.306 57.432 56.100 0.044 0.000 0.967 150 R CB -0.427 29.894 30.300 0.034 0.000 0.862 150 R HN 0.401 nan 8.270 nan 0.000 0.436 151 A N 0.441 123.184 122.820 -0.128 0.000 1.883 151 A HA -0.150 4.190 4.320 0.033 0.000 0.217 151 A C 1.734 179.121 177.584 -0.330 0.000 1.186 151 A CA 1.408 53.252 52.037 -0.321 0.000 0.624 151 A CB -0.491 18.155 19.000 -0.588 0.000 0.822 151 A HN 0.387 nan 8.150 nan 0.000 0.444 152 F N -1.379 118.578 119.950 0.013 0.000 2.343 152 F HA 0.443 4.989 4.527 0.032 0.000 0.286 152 F C 1.476 177.310 175.800 0.056 0.000 1.057 152 F CA 0.632 58.652 58.000 0.034 0.000 1.365 152 F CB -0.486 38.558 39.000 0.074 0.000 1.114 152 F HN 0.511 nan 8.300 nan 0.000 0.545 153 G N -0.050 108.915 108.800 0.276 0.000 2.484 153 G HA2 0.074 4.054 3.960 0.033 0.000 0.685 153 G HA3 0.074 4.054 3.960 0.033 0.000 0.685 153 G C -1.618 173.387 174.900 0.175 0.000 1.294 153 G CA -0.722 44.485 45.100 0.179 0.000 0.879 153 G HN 0.206 nan 8.290 nan 0.000 0.646 154 V N 3.955 123.941 119.914 0.121 0.000 2.372 154 V HA 0.616 4.755 4.120 0.033 0.000 0.261 154 V C -0.441 175.679 176.094 0.044 0.000 1.055 154 V CA -0.655 61.693 62.300 0.080 0.000 0.930 154 V CB 0.463 32.328 31.823 0.071 0.000 1.031 154 V HN 0.873 nan 8.190 nan 0.000 0.479 155 P HA 0.196 nan 4.420 nan 0.000 0.289 155 P C 0.668 177.961 177.300 -0.013 0.000 1.299 155 P CA -0.255 62.847 63.100 0.002 0.000 0.766 155 P CB 1.684 33.373 31.700 -0.017 0.000 1.226 156 V N -1.190 118.716 119.914 -0.012 0.000 2.725 156 V HA 0.085 4.224 4.120 0.033 0.000 0.247 156 V C 1.497 177.575 176.094 -0.027 0.000 1.058 156 V CA 1.393 63.684 62.300 -0.015 0.000 1.080 156 V CB -0.364 31.455 31.823 -0.007 0.000 0.713 156 V HN 0.610 nan 8.190 nan 0.000 0.465 157 R N -1.433 119.048 120.500 -0.031 0.000 3.619 157 R HA 0.404 4.764 4.340 0.033 0.000 0.259 157 R C -0.563 175.705 176.300 -0.054 0.000 1.069 157 R CA 0.270 56.347 56.100 -0.039 0.000 0.900 157 R CB 1.288 31.579 30.300 -0.015 0.000 1.600 157 R HN 0.278 nan 8.270 nan 0.000 0.410 158 T N -2.907 111.617 114.554 -0.051 0.000 2.676 158 T HA 0.285 4.654 4.350 0.033 0.000 0.269 158 T C -0.066 174.604 174.700 -0.051 0.000 0.952 158 T CA -0.444 61.623 62.100 -0.055 0.000 1.040 158 T CB 0.913 69.736 68.868 -0.075 0.000 1.352 158 T HN 0.570 nan 8.240 nan 0.000 0.554 159 Y N -0.519 119.673 120.300 -0.180 0.000 2.507 159 Y HA 0.269 4.838 4.550 0.032 0.000 0.263 159 Y C 2.271 177.894 175.900 -0.462 0.000 1.093 159 Y CA 0.561 58.506 58.100 -0.258 0.000 1.285 159 Y CB 0.277 38.639 38.460 -0.164 0.000 1.115 159 Y HN 0.682 nan 8.280 nan 0.000 0.533 160 T N 1.200 115.634 114.554 -0.200 0.000 3.169 160 T HA 0.030 4.399 4.350 0.033 0.000 0.250 160 T C -0.708 173.852 174.700 -0.233 0.000 1.111 160 T CA 0.486 62.457 62.100 -0.216 0.000 1.010 160 T CB -0.449 68.383 68.868 -0.059 0.000 0.984 160 T HN 0.353 nan 8.240 nan 0.000 0.537 161 H N 1.294 120.314 119.070 -0.083 0.000 2.969 161 H HA -0.093 4.482 4.556 0.031 0.000 0.347 161 H C -0.144 175.142 175.328 -0.070 0.000 1.235 161 H CA 0.531 56.525 56.048 -0.090 0.000 1.179 161 H CB -1.899 27.805 29.762 -0.097 0.000 1.578 161 H HN 0.580 nan 8.280 nan 0.000 0.431 162 E N -0.594 119.607 120.200 0.002 0.000 2.446 162 E HA 0.759 5.129 4.350 0.033 0.000 0.276 162 E C -0.419 176.148 176.600 -0.055 0.000 0.969 162 E CA -1.072 55.309 56.400 -0.033 0.000 0.800 162 E CB 2.866 32.532 29.700 -0.055 0.000 1.341 162 E HN 0.027 nan 8.360 nan 0.000 0.460 163 V N 0.846 120.716 119.914 -0.074 0.000 3.040 163 V HA 0.307 4.447 4.120 0.033 0.000 0.312 163 V C 0.160 176.191 176.094 -0.105 0.000 1.115 163 V CA -0.986 61.265 62.300 -0.082 0.000 0.998 163 V CB 1.863 33.646 31.823 -0.067 0.000 1.042 163 V HN 0.514 nan 8.190 nan 0.000 0.433 164 V N 0.918 120.772 119.914 -0.101 0.000 3.625 164 V HA 0.065 4.205 4.120 0.033 0.000 0.302 164 V C 0.847 176.885 176.094 -0.094 0.000 1.112 164 V CA 0.367 62.610 62.300 -0.095 0.000 1.173 164 V CB 0.763 32.543 31.823 -0.072 0.000 1.096 164 V HN 0.996 nan 8.190 nan 0.000 0.486 165 T N 1.292 115.811 114.554 -0.059 0.000 2.781 165 T HA 0.387 4.756 4.350 0.033 0.000 0.305 165 T C 0.577 175.301 174.700 0.040 0.000 1.001 165 T CA -0.637 61.418 62.100 -0.075 0.000 0.950 165 T CB 0.139 69.000 68.868 -0.012 0.000 0.955 165 T HN 0.415 nan 8.240 nan 0.000 0.471 166 L N 4.576 125.802 121.223 0.005 0.000 2.275 166 L HA 0.138 4.497 4.340 0.033 0.000 0.215 166 L C 1.844 178.839 176.870 0.207 0.000 1.119 166 L CA 0.972 55.869 54.840 0.094 0.000 0.790 166 L CB -0.741 41.369 42.059 0.085 0.000 0.919 166 L HN 0.699 nan 8.230 nan 0.000 0.443 167 W N -0.640 120.592 121.300 -0.112 0.000 2.331 167 W HA -0.196 4.452 4.660 -0.020 0.000 0.291 167 W C 1.770 178.030 176.519 -0.432 0.000 1.214 167 W CA 0.738 57.877 57.345 -0.343 0.000 1.228 167 W CB -1.123 27.946 29.460 -0.651 0.000 1.135 167 W HN 0.246 nan 8.180 nan 0.000 0.537 168 Y N -1.149 119.377 120.300 0.376 0.000 2.584 168 Y HA 0.305 4.864 4.550 0.015 0.000 0.254 168 Y C 1.024 177.141 175.900 0.360 0.000 1.177 168 Y CA -0.787 57.526 58.100 0.355 0.000 1.216 168 Y CB -0.476 38.121 38.460 0.228 0.000 1.172 168 Y HN -0.368 nan 8.280 nan 0.000 0.529 169 R N 1.699 122.385 120.500 0.309 0.000 2.347 169 R HA 0.482 4.841 4.340 0.033 0.000 0.304 169 R C 0.324 176.565 176.300 -0.097 0.000 1.072 169 R CA -0.178 55.991 56.100 0.115 0.000 0.980 169 R CB 0.447 30.761 30.300 0.022 0.000 0.986 169 R HN 0.273 nan 8.270 nan 0.000 0.448 170 A N 6.188 128.822 122.820 -0.310 0.000 2.483 170 A HA 0.155 4.494 4.320 0.033 0.000 0.238 170 A C -1.426 175.775 177.584 -0.639 0.000 1.070 170 A CA -1.139 50.360 52.037 -0.898 0.000 0.770 170 A CB 0.085 18.828 19.000 -0.429 0.000 1.008 170 A HN 0.677 nan 8.150 nan 0.000 0.497 171 P HA -0.215 nan 4.420 nan 0.000 0.218 171 P C 0.991 178.373 177.300 0.137 0.000 1.149 171 P CA 1.605 64.592 63.100 -0.189 0.000 0.817 171 P CB 0.054 31.768 31.700 0.023 0.000 0.785 172 E N 0.478 120.786 120.200 0.181 0.000 2.150 172 E HA -0.125 4.244 4.350 0.033 0.000 0.193 172 E C 2.180 178.865 176.600 0.142 0.000 0.985 172 E CA 0.880 57.486 56.400 0.344 0.000 0.814 172 E CB -1.114 28.809 29.700 0.372 0.000 0.752 172 E HN 0.312 nan 8.360 nan 0.000 0.466 173 I N 0.378 120.931 120.570 -0.028 0.000 2.286 173 I HA -0.211 3.978 4.170 0.033 0.000 0.245 173 I C 2.234 178.326 176.117 -0.042 0.000 1.104 173 I CA 0.476 61.706 61.300 -0.115 0.000 1.397 173 I CB -0.141 37.672 38.000 -0.311 0.000 1.072 173 I HN 0.063 nan 8.210 nan 0.000 0.417 174 L N 0.270 121.466 121.223 -0.045 0.000 2.191 174 L HA -0.128 4.231 4.340 0.033 0.000 0.212 174 L C 2.024 178.919 176.870 0.041 0.000 1.103 174 L CA 1.719 56.542 54.840 -0.028 0.000 0.769 174 L CB -0.737 41.278 42.059 -0.073 0.000 0.908 174 L HN 0.236 nan 8.230 nan 0.000 0.438 175 L N -1.104 120.180 121.223 0.101 0.000 2.627 175 L HA 0.208 4.567 4.340 0.033 0.000 0.232 175 L C 1.335 178.269 176.870 0.108 0.000 1.150 175 L CA 0.504 55.433 54.840 0.149 0.000 0.917 175 L CB -0.518 41.647 42.059 0.178 0.000 1.104 175 L HN 0.480 nan 8.230 nan 0.000 0.445 176 G N -0.454 108.393 108.800 0.079 0.000 2.141 176 G HA2 -0.316 3.664 3.960 0.033 0.000 0.242 176 G HA3 -0.316 3.664 3.960 0.033 0.000 0.242 176 G C 0.354 175.297 174.900 0.071 0.000 0.982 176 G CA 0.056 45.194 45.100 0.063 0.000 0.662 176 G HN 0.388 nan 8.290 nan 0.000 0.527 177 C N 1.570 120.941 119.300 0.118 0.000 2.648 177 C HA 0.556 5.036 4.460 0.033 0.000 0.415 177 C C 1.956 177.034 174.990 0.147 0.000 1.366 177 C CA 0.602 59.707 59.018 0.145 0.000 1.756 177 C CB -0.043 27.839 27.740 0.236 0.000 2.549 177 C HN 0.622 nan 8.230 nan 0.000 0.597 178 K N 3.407 123.757 120.400 -0.084 0.000 2.361 178 K HA 0.077 4.416 4.320 0.033 0.000 0.194 178 K C -0.358 175.852 176.600 -0.649 0.000 1.032 178 K CA 0.620 56.710 56.287 -0.329 0.000 1.048 178 K CB 0.094 32.259 32.500 -0.558 0.000 0.842 178 K HN 0.740 nan 8.250 nan 0.000 0.526 179 Y N 1.862 122.129 120.300 -0.055 0.000 2.722 179 Y HA 0.209 4.779 4.550 0.033 0.000 0.314 179 Y C -0.341 175.478 175.900 -0.136 0.000 1.008 179 Y CA -2.202 55.798 58.100 -0.166 0.000 1.294 179 Y CB -0.658 37.765 38.460 -0.062 0.000 1.231 179 Y HN 0.027 nan 8.280 nan 0.000 0.558 180 Y N -0.878 119.498 120.300 0.127 0.000 2.459 180 Y HA 0.411 4.982 4.550 0.035 0.000 0.349 180 Y C 0.850 176.810 175.900 0.100 0.000 1.266 180 Y CA -0.847 57.320 58.100 0.112 0.000 1.483 180 Y CB 0.255 38.764 38.460 0.082 0.000 1.362 180 Y HN 0.147 nan 8.280 nan 0.000 0.628 181 S N -0.968 114.886 115.700 0.256 0.000 2.795 181 S HA 0.287 4.777 4.470 0.033 0.000 0.308 181 S C 1.070 175.740 174.600 0.117 0.000 1.098 181 S CA -0.245 58.036 58.200 0.134 0.000 0.934 181 S CB 0.695 63.941 63.200 0.077 0.000 1.300 181 S HN 0.943 nan 8.310 nan 0.000 0.566 182 T N -1.777 112.747 114.554 -0.050 0.000 2.897 182 T HA -0.042 4.327 4.350 0.033 0.000 0.271 182 T C 1.883 176.502 174.700 -0.134 0.000 1.084 182 T CA 1.182 63.093 62.100 -0.315 0.000 1.123 182 T CB -1.091 67.242 68.868 -0.891 0.000 0.865 182 T HN 0.940 nan 8.240 nan 0.000 0.496 183 A N 1.773 124.599 122.820 0.011 0.000 2.076 183 A HA 0.059 4.399 4.320 0.033 0.000 0.220 183 A C 2.664 180.357 177.584 0.181 0.000 1.160 183 A CA 1.610 53.711 52.037 0.106 0.000 0.653 183 A CB -1.068 17.994 19.000 0.103 0.000 0.801 183 A HN 0.852 nan 8.150 nan 0.000 0.455 184 V N -2.295 117.722 119.914 0.173 0.000 2.626 184 V HA -0.177 3.962 4.120 0.033 0.000 0.252 184 V C 1.624 177.870 176.094 0.252 0.000 1.067 184 V CA 2.277 64.683 62.300 0.177 0.000 1.081 184 V CB -0.732 31.140 31.823 0.081 0.000 0.686 184 V HN 0.377 nan 8.190 nan 0.000 0.468 185 D N 0.609 121.173 120.400 0.273 0.000 2.183 185 D HA -0.014 4.646 4.640 0.033 0.000 0.203 185 D C 2.209 178.687 176.300 0.295 0.000 0.969 185 D CA 1.227 55.407 54.000 0.300 0.000 0.842 185 D CB -0.058 41.018 40.800 0.459 0.000 0.957 185 D HN 0.406 nan 8.370 nan 0.000 0.484 186 I N 0.481 121.239 120.570 0.314 0.000 2.252 186 I HA -0.212 3.978 4.170 0.033 0.000 0.245 186 I C 2.357 178.625 176.117 0.252 0.000 1.102 186 I CA 0.729 62.182 61.300 0.256 0.000 1.385 186 I CB -0.937 37.202 38.000 0.232 0.000 1.064 186 I HN 0.273 nan 8.210 nan 0.000 0.414 187 W N 2.195 123.571 121.300 0.127 0.000 2.355 187 W HA -0.218 4.461 4.660 0.032 0.000 0.309 187 W C 2.558 179.176 176.519 0.166 0.000 1.206 187 W CA 1.851 59.272 57.345 0.127 0.000 1.284 187 W CB -0.424 29.100 29.460 0.105 0.000 1.145 187 W HN 0.088 nan 8.180 nan 0.000 0.502 188 S N 1.384 117.353 115.700 0.449 0.000 2.370 188 S HA -0.248 4.241 4.470 0.033 0.000 0.226 188 S C 1.726 176.442 174.600 0.192 0.000 1.033 188 S CA 1.656 60.073 58.200 0.361 0.000 1.011 188 S CB -0.937 62.419 63.200 0.260 0.000 0.852 188 S HN 0.248 nan 8.310 nan 0.000 0.457 189 L N 2.030 123.335 121.223 0.137 0.000 2.131 189 L HA 0.056 4.415 4.340 0.033 0.000 0.210 189 L C 2.213 179.154 176.870 0.118 0.000 1.092 189 L CA 1.735 56.633 54.840 0.098 0.000 0.759 189 L CB -1.268 40.846 42.059 0.091 0.000 0.903 189 L HN 0.309 nan 8.230 nan 0.000 0.435 190 G N -1.518 107.322 108.800 0.066 0.000 2.402 190 G HA2 -0.252 3.728 3.960 0.033 0.000 0.216 190 G HA3 -0.252 3.728 3.960 0.033 0.000 0.216 190 G C 1.609 176.494 174.900 -0.025 0.000 1.162 190 G CA 0.912 46.035 45.100 0.037 0.000 0.777 190 G HN 0.508 nan 8.290 nan 0.000 0.539 191 C N 0.342 119.599 119.300 -0.072 0.000 2.429 191 C HA 0.048 4.527 4.460 0.033 0.000 0.277 191 C C 2.826 177.889 174.990 0.122 0.000 1.262 191 C CA 0.433 59.433 59.018 -0.030 0.000 1.733 191 C CB -0.906 26.941 27.740 0.178 0.000 2.010 191 C HN 0.472 nan 8.230 nan 0.000 0.483 192 I N -0.032 120.660 120.570 0.205 0.000 2.315 192 I HA -0.164 4.025 4.170 0.033 0.000 0.248 192 I C 2.398 178.633 176.117 0.197 0.000 1.117 192 I CA 1.287 62.693 61.300 0.177 0.000 1.404 192 I CB -0.522 37.511 38.000 0.055 0.000 1.071 192 I HN 0.258 nan 8.210 nan 0.000 0.419 193 F N 2.328 122.288 119.950 0.017 0.000 2.095 193 F HA -0.223 4.323 4.527 0.032 0.000 0.298 193 F C 2.441 178.222 175.800 -0.032 0.000 1.104 193 F CA 1.353 59.363 58.000 0.016 0.000 1.232 193 F CB -0.812 38.183 39.000 -0.007 0.000 0.987 193 F HN 0.017 nan 8.300 nan 0.000 0.475 194 A N -0.110 122.576 122.820 -0.224 0.000 1.933 194 A HA -0.232 4.108 4.320 0.033 0.000 0.218 194 A C 2.291 179.731 177.584 -0.240 0.000 1.175 194 A CA 1.733 53.528 52.037 -0.404 0.000 0.628 194 A CB -1.046 17.692 19.000 -0.438 0.000 0.814 194 A HN 0.571 nan 8.150 nan 0.000 0.444 195 E N -0.714 119.424 120.200 -0.104 0.000 2.077 195 E HA -0.170 4.200 4.350 0.033 0.000 0.193 195 E C 2.060 178.658 176.600 -0.003 0.000 0.989 195 E CA 1.262 57.639 56.400 -0.039 0.000 0.800 195 E CB -0.180 29.569 29.700 0.080 0.000 0.746 195 E HN 0.659 nan 8.360 nan 0.000 0.452 196 M N -0.138 119.497 119.600 0.059 0.000 2.159 196 M HA -0.158 4.342 4.480 0.033 0.000 0.263 196 M C 2.260 178.584 176.300 0.041 0.000 1.063 196 M CA 0.977 56.338 55.300 0.103 0.000 1.110 196 M CB 0.039 32.775 32.600 0.227 0.000 1.374 196 M HN 0.093 nan 8.290 nan 0.000 0.411 197 V N 0.031 119.928 119.914 -0.029 0.000 2.307 197 V HA -0.208 3.932 4.120 0.033 0.000 0.245 197 V C 2.517 178.552 176.094 -0.098 0.000 1.045 197 V CA 2.315 64.566 62.300 -0.082 0.000 1.024 197 V CB -1.052 30.633 31.823 -0.230 0.000 0.651 197 V HN 0.623 nan 8.190 nan 0.000 0.449 198 T N -3.200 111.274 114.554 -0.133 0.000 3.057 198 T HA 0.060 4.429 4.350 0.033 0.000 0.254 198 T C 1.038 175.679 174.700 -0.098 0.000 1.094 198 T CA 0.197 62.219 62.100 -0.129 0.000 1.088 198 T CB -0.079 68.682 68.868 -0.178 0.000 0.934 198 T HN 0.469 nan 8.240 nan 0.000 0.497 199 R N -0.031 120.425 120.500 -0.074 0.000 3.656 199 R HA -0.102 4.257 4.340 0.033 0.000 0.297 199 R C -0.087 176.177 176.300 -0.060 0.000 1.166 199 R CA 0.584 56.651 56.100 -0.054 0.000 0.799 199 R CB -1.917 28.349 30.300 -0.056 0.000 1.285 199 R HN 0.564 nan 8.270 nan 0.000 0.477 200 R N -0.181 120.269 120.500 -0.084 0.000 2.561 200 R HA 0.538 4.898 4.340 0.033 0.000 0.266 200 R C -1.079 175.130 176.300 -0.151 0.000 1.091 200 R CA 0.062 56.097 56.100 -0.109 0.000 0.927 200 R CB 1.528 31.744 30.300 -0.140 0.000 1.240 200 R HN 0.170 nan 8.270 nan 0.000 0.449 201 A N 4.032 126.749 122.820 -0.172 0.000 2.540 201 A HA 0.080 4.420 4.320 0.033 0.000 0.239 201 A C 1.054 178.393 177.584 -0.407 0.000 1.061 201 A CA -0.132 51.752 52.037 -0.254 0.000 0.758 201 A CB 0.257 18.984 19.000 -0.456 0.000 0.991 201 A HN 0.873 nan 8.150 nan 0.000 0.502 202 L N 0.923 121.860 121.223 -0.477 0.000 2.005 202 L HA 0.028 4.387 4.340 0.033 0.000 0.207 202 L C -0.012 176.352 176.870 -0.842 0.000 1.072 202 L CA 1.378 55.757 54.840 -0.768 0.000 0.744 202 L CB -0.126 41.303 42.059 -1.050 0.000 0.895 202 L HN 0.743 nan 8.230 nan 0.000 0.433 203 F N 0.537 120.269 119.950 -0.363 0.000 2.550 203 F HA 0.323 4.873 4.527 0.040 0.000 0.348 203 F C -2.110 173.315 175.800 -0.624 0.000 1.219 203 F CA -2.961 54.822 58.000 -0.363 0.000 1.203 203 F CB 0.300 39.196 39.000 -0.175 0.000 1.436 203 F HN -0.039 nan 8.300 nan 0.000 0.541 204 P HA 0.187 nan 4.420 nan 0.000 0.225 204 P C 0.521 177.394 177.300 -0.712 0.000 1.830 204 P CA 0.150 62.269 63.100 -1.635 0.000 1.051 204 P CB 0.619 31.307 31.700 -1.687 0.000 1.929 205 G N 2.409 111.034 108.800 -0.290 0.000 2.544 205 G HA2 0.080 4.059 3.960 0.033 0.000 0.242 205 G HA3 0.080 4.059 3.960 0.033 0.000 0.242 205 G C 0.676 175.669 174.900 0.156 0.000 1.247 205 G CA -0.390 44.696 45.100 -0.023 0.000 0.840 205 G HN 0.419 nan 8.290 nan 0.000 0.578 206 D N -1.454 118.988 120.400 0.069 0.000 2.395 206 D HA 0.100 4.760 4.640 0.033 0.000 0.213 206 D C 0.594 176.916 176.300 0.036 0.000 1.110 206 D CA 0.401 54.454 54.000 0.088 0.000 0.835 206 D CB 0.215 41.045 40.800 0.050 0.000 0.965 206 D HN 0.469 nan 8.370 nan 0.000 0.505 207 S N -1.488 114.215 115.700 0.005 0.000 2.627 207 S HA 0.164 4.654 4.470 0.033 0.000 0.268 207 S C 0.470 175.026 174.600 -0.074 0.000 1.130 207 S CA -0.804 57.375 58.200 -0.036 0.000 0.819 207 S CB 1.476 64.640 63.200 -0.060 0.000 1.100 207 S HN -0.119 nan 8.310 nan 0.000 0.465 208 E N -0.087 120.060 120.200 -0.089 0.000 2.058 208 E HA -0.139 4.231 4.350 0.033 0.000 0.194 208 E C 1.622 178.087 176.600 -0.225 0.000 0.997 208 E CA 1.557 57.885 56.400 -0.121 0.000 0.801 208 E CB -0.258 29.385 29.700 -0.094 0.000 0.746 208 E HN 0.544 nan 8.360 nan 0.000 0.450 209 I N 1.626 122.024 120.570 -0.287 0.000 2.315 209 I HA -0.213 3.977 4.170 0.033 0.000 0.248 209 I C 1.856 177.585 176.117 -0.646 0.000 1.117 209 I CA 1.492 62.462 61.300 -0.550 0.000 1.404 209 I CB -0.114 37.557 38.000 -0.548 0.000 1.071 209 I HN -0.030 nan 8.210 nan 0.000 0.419 210 D N -0.739 119.450 120.400 -0.352 0.000 2.178 210 D HA -0.250 4.410 4.640 0.033 0.000 0.202 210 D C 2.118 178.296 176.300 -0.203 0.000 0.974 210 D CA 0.976 54.842 54.000 -0.223 0.000 0.841 210 D CB -0.012 40.722 40.800 -0.110 0.000 0.953 210 D HN 0.333 nan 8.370 nan 0.000 0.478 211 Q N -0.220 119.460 119.800 -0.200 0.000 2.016 211 Q HA -0.073 4.286 4.340 0.033 0.000 0.200 211 Q C 1.994 177.816 176.000 -0.297 0.000 0.978 211 Q CA 1.109 56.809 55.803 -0.171 0.000 0.833 211 Q CB -0.662 28.017 28.738 -0.099 0.000 0.895 211 Q HN 0.371 nan 8.270 nan 0.000 0.427 212 L N -0.463 120.513 121.223 -0.413 0.000 2.017 212 L HA -0.113 4.246 4.340 0.033 0.000 0.208 212 L C 1.965 178.344 176.870 -0.818 0.000 1.073 212 L CA 1.707 56.144 54.840 -0.672 0.000 0.745 212 L CB -0.750 40.858 42.059 -0.752 0.000 0.894 212 L HN 0.259 nan 8.230 nan 0.000 0.432 213 F N -0.023 119.499 119.950 -0.714 0.000 2.216 213 F HA -0.121 4.425 4.527 0.031 0.000 0.300 213 F C 2.659 178.149 175.800 -0.517 0.000 1.085 213 F CA 0.996 58.680 58.000 -0.527 0.000 1.326 213 F CB -0.996 37.865 39.000 -0.232 0.000 1.027 213 F HN 0.130 nan 8.300 nan 0.000 0.497 214 R N 0.012 120.382 120.500 -0.216 0.000 2.092 214 R HA -0.111 4.248 4.340 0.033 0.000 0.231 214 R C 2.286 178.448 176.300 -0.229 0.000 1.119 214 R CA 1.264 57.248 56.100 -0.194 0.000 0.970 214 R CB -0.415 29.827 30.300 -0.096 0.000 0.864 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N 0.004 120.307 120.570 -0.444 0.000 2.202 215 I HA -0.271 3.919 4.170 0.033 0.000 0.242 215 I C 1.769 177.933 176.117 0.079 0.000 1.091 215 I CA 1.094 62.050 61.300 -0.573 0.000 1.368 215 I CB -0.268 37.463 38.000 -0.448 0.000 1.058 215 I HN 0.049 nan 8.210 nan 0.000 0.410 216 F N 1.453 121.408 119.950 0.009 0.000 2.126 216 F HA -0.177 4.370 4.527 0.034 0.000 0.299 216 F C 2.665 178.488 175.800 0.038 0.000 1.096 216 F CA 1.303 59.399 58.000 0.161 0.000 1.255 216 F CB -1.294 37.871 39.000 0.273 0.000 0.997 216 F HN 0.028 nan 8.300 nan 0.000 0.479 217 R N -0.865 119.543 120.500 -0.154 0.000 2.193 217 R HA -0.093 4.266 4.340 0.033 0.000 0.229 217 R C 1.946 178.202 176.300 -0.075 0.000 1.110 217 R CA 1.675 57.533 56.100 -0.403 0.000 0.988 217 R CB -0.553 29.305 30.300 -0.737 0.000 0.871 217 R HN 0.231 nan 8.270 nan 0.000 0.458 218 T N 0.076 114.661 114.554 0.051 0.000 3.004 218 T HA 0.070 4.440 4.350 0.033 0.000 0.243 218 T C 1.123 175.928 174.700 0.174 0.000 1.020 218 T CA 0.433 62.600 62.100 0.111 0.000 1.145 218 T CB 0.174 69.183 68.868 0.236 0.000 0.876 218 T HN -0.035 nan 8.240 nan 0.000 0.449 219 L N 0.796 122.172 121.223 0.254 0.000 2.592 219 L HA 0.438 4.797 4.340 0.033 0.000 0.227 219 L C 1.235 178.356 176.870 0.418 0.000 1.127 219 L CA 0.390 55.418 54.840 0.314 0.000 0.884 219 L CB -1.087 41.093 42.059 0.201 0.000 1.065 219 L HN 0.465 nan 8.230 nan 0.000 0.457 220 G N -0.617 108.413 108.800 0.383 0.000 2.721 220 G HA2 -0.202 3.778 3.960 0.033 0.000 0.686 220 G HA3 -0.202 3.778 3.960 0.033 0.000 0.686 220 G C -0.109 174.960 174.900 0.281 0.000 1.236 220 G CA -0.546 44.754 45.100 0.334 0.000 0.786 220 G HN -0.020 nan 8.290 nan 0.000 0.616 221 T N 4.868 119.477 114.554 0.091 0.000 2.853 221 T HA 0.464 4.834 4.350 0.033 0.000 0.298 221 T C -1.141 173.347 174.700 -0.354 0.000 0.978 221 T CA 0.322 62.207 62.100 -0.358 0.000 1.152 221 T CB 1.082 69.783 68.868 -0.278 0.000 0.914 221 T HN 0.663 nan 8.240 nan 0.000 0.539 222 P HA 0.322 nan 4.420 nan 0.000 0.274 222 P C -1.023 176.143 177.300 -0.224 0.000 1.231 222 P CA -0.401 62.407 63.100 -0.488 0.000 0.790 222 P CB 0.857 32.092 31.700 -0.776 0.000 0.951 223 D N -0.677 119.656 120.400 -0.112 0.000 2.744 223 D HA 0.169 4.828 4.640 0.033 0.000 0.304 223 D C 0.768 177.023 176.300 -0.075 0.000 1.179 223 D CA -0.613 53.327 54.000 -0.100 0.000 1.024 223 D CB 0.114 40.883 40.800 -0.052 0.000 1.453 223 D HN 0.099 nan 8.370 nan 0.000 0.529 224 E N -0.383 119.759 120.200 -0.097 0.000 2.265 224 E HA -0.059 4.310 4.350 0.033 0.000 0.196 224 E C 1.975 178.576 176.600 0.003 0.000 0.996 224 E CA 0.599 56.958 56.400 -0.068 0.000 0.832 224 E CB -0.126 29.523 29.700 -0.086 0.000 0.756 224 E HN 0.365 nan 8.360 nan 0.000 0.491 225 V N 1.118 121.039 119.914 0.011 0.000 2.307 225 V HA -0.200 3.940 4.120 0.033 0.000 0.245 225 V C 2.565 178.697 176.094 0.064 0.000 1.045 225 V CA 1.852 64.171 62.300 0.032 0.000 1.024 225 V CB -0.572 31.267 31.823 0.027 0.000 0.651 225 V HN 0.240 nan 8.190 nan 0.000 0.449 226 V N -4.951 115.020 119.914 0.095 0.000 3.052 226 V HA 0.105 4.244 4.120 0.033 0.000 0.254 226 V C 0.728 176.956 176.094 0.223 0.000 1.100 226 V CA 0.304 62.687 62.300 0.138 0.000 1.112 226 V CB 0.082 32.014 31.823 0.182 0.000 0.738 226 V HN 0.586 nan 8.190 nan 0.000 0.469 227 W N 2.356 123.648 121.300 -0.013 0.000 2.330 227 W HA 0.610 5.290 4.660 0.032 0.000 0.286 227 W C -3.403 173.090 176.519 -0.042 0.000 1.019 227 W CA -3.338 54.003 57.345 -0.007 0.000 1.485 227 W CB 0.850 30.302 29.460 -0.013 0.000 1.457 227 W HN 0.091 nan 8.180 nan 0.000 0.359 228 P HA 0.221 nan 4.420 nan 0.000 0.262 228 P C 0.872 178.186 177.300 0.023 0.000 1.182 228 P CA 2.538 65.692 63.100 0.089 0.000 0.761 228 P CB 0.803 32.560 31.700 0.094 0.000 0.795 229 G N 1.819 110.546 108.800 -0.121 0.000 2.199 229 G HA2 -0.314 3.665 3.960 0.033 0.000 0.254 229 G HA3 -0.314 3.665 3.960 0.033 0.000 0.254 229 G C 1.045 175.695 174.900 -0.416 0.000 0.982 229 G CA 0.178 45.166 45.100 -0.187 0.000 0.632 229 G HN 0.508 nan 8.290 nan 0.000 0.529 230 V N 1.851 121.358 119.914 -0.678 0.000 2.392 230 V HA -0.117 4.023 4.120 0.033 0.000 0.249 230 V C 3.003 178.553 176.094 -0.905 0.000 1.059 230 V CA 3.846 65.519 62.300 -1.044 0.000 1.051 230 V CB -0.514 30.620 31.823 -1.149 0.000 0.658 230 V HN 1.119 nan 8.190 nan 0.000 0.455 231 T N -3.578 110.431 114.554 -0.907 0.000 3.113 231 T HA -0.016 4.354 4.350 0.033 0.000 0.263 231 T C 1.523 175.899 174.700 -0.539 0.000 1.143 231 T CA 1.247 62.616 62.100 -1.219 0.000 1.090 231 T CB -0.095 68.300 68.868 -0.789 0.000 0.922 231 T HN 0.431 nan 8.240 nan 0.000 0.521 232 S N 0.623 116.108 115.700 -0.358 0.000 2.540 232 S HA 0.406 4.896 4.470 0.033 0.000 0.218 232 S C 0.666 175.201 174.600 -0.109 0.000 0.977 232 S CA -0.430 57.669 58.200 -0.170 0.000 0.918 232 S CB -0.201 62.920 63.200 -0.131 0.000 0.806 232 S HN 0.522 nan 8.310 nan 0.000 0.496 233 M N 2.043 121.557 119.600 -0.144 0.000 2.248 233 M HA 0.122 4.621 4.480 0.033 0.000 0.337 233 M C -1.616 174.701 176.300 0.027 0.000 1.121 233 M CA -1.473 53.794 55.300 -0.056 0.000 1.155 233 M CB -0.291 32.251 32.600 -0.096 0.000 1.514 233 M HN -0.135 nan 8.290 nan 0.000 0.452 234 P HA -0.205 nan 4.420 nan 0.000 0.217 234 P C 0.186 177.513 177.300 0.045 0.000 1.158 234 P CA 1.531 64.652 63.100 0.035 0.000 0.887 234 P CB 0.139 31.858 31.700 0.032 0.000 0.792 235 D N -3.578 116.869 120.400 0.077 0.000 2.424 235 D HA 0.046 4.706 4.640 0.033 0.000 0.220 235 D C 0.119 176.487 176.300 0.112 0.000 1.150 235 D CA -0.294 53.756 54.000 0.083 0.000 0.831 235 D CB -0.458 40.402 40.800 0.099 0.000 0.981 235 D HN 0.226 nan 8.370 nan 0.000 0.500 236 Y N 2.228 122.514 120.300 -0.022 0.000 2.425 236 Y HA 0.166 4.736 4.550 0.032 0.000 0.331 236 Y C -0.079 175.557 175.900 -0.439 0.000 1.157 236 Y CA -0.014 58.014 58.100 -0.120 0.000 1.372 236 Y CB 0.546 38.938 38.460 -0.112 0.000 1.253 236 Y HN -0.378 nan 8.280 nan 0.000 0.536 237 K N 7.779 127.022 120.400 -1.929 0.000 2.426 237 K HA 0.272 4.612 4.320 0.033 0.000 0.254 237 K C -2.345 173.400 176.600 -1.424 0.000 0.936 237 K CA -2.090 53.372 56.287 -1.375 0.000 0.801 237 K CB 1.630 33.463 32.500 -1.112 0.000 1.139 237 K HN 0.400 nan 8.250 nan 0.000 0.424 238 P HA -0.159 nan 4.420 nan 0.000 0.221 238 P C 0.876 178.013 177.300 -0.272 0.000 1.145 238 P CA 1.186 64.112 63.100 -0.289 0.000 0.795 238 P CB 0.303 31.946 31.700 -0.094 0.000 0.775 239 S N -2.582 112.934 115.700 -0.306 0.000 2.607 239 S HA 0.015 4.504 4.470 0.033 0.000 0.224 239 S C 0.542 175.118 174.600 -0.039 0.000 0.969 239 S CA -0.203 57.907 58.200 -0.151 0.000 0.927 239 S CB -1.118 62.019 63.200 -0.104 0.000 0.772 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.427 123.285 119.950 -0.154 0.000 2.572 240 F HA 0.370 4.918 4.527 0.035 0.000 0.370 240 F C -2.030 173.601 175.800 -0.282 0.000 1.103 240 F CA -2.629 55.316 58.000 -0.091 0.000 1.286 240 F CB -0.574 38.414 39.000 -0.020 0.000 1.105 240 F HN 0.044 nan 8.300 nan 0.000 0.583 241 P HA 0.091 nan 4.420 nan 0.000 0.272 241 P C -0.993 175.861 177.300 -0.744 0.000 1.223 241 P CA -0.268 62.380 63.100 -0.754 0.000 0.784 241 P CB 0.589 31.436 31.700 -1.422 0.000 0.923 242 K N 2.266 122.304 120.400 -0.603 0.000 2.292 242 K HA 0.304 4.643 4.320 0.033 0.000 0.270 242 K C -0.861 175.536 176.600 -0.338 0.000 1.062 242 K CA 0.018 56.092 56.287 -0.354 0.000 0.916 242 K CB 0.249 32.634 32.500 -0.192 0.000 1.166 242 K HN 0.428 nan 8.250 nan 0.000 0.458 243 W N 1.606 122.880 121.300 -0.044 0.000 2.570 243 W HA 0.595 5.278 4.660 0.039 0.000 0.337 243 W C 0.223 176.756 176.519 0.023 0.000 1.067 243 W CA -1.345 55.998 57.345 -0.003 0.000 1.229 243 W CB 1.520 30.994 29.460 0.022 0.000 1.355 243 W HN 0.446 nan 8.180 nan 0.000 0.555 244 A N 2.958 125.945 122.820 0.278 0.000 2.316 244 A HA 0.499 4.838 4.320 0.033 0.000 0.284 244 A C 0.230 177.933 177.584 0.197 0.000 1.115 244 A CA -0.596 51.553 52.037 0.187 0.000 0.812 244 A CB 0.562 19.643 19.000 0.135 0.000 1.064 244 A HN 0.687 nan 8.150 nan 0.000 0.489 245 R N 0.816 121.426 120.500 0.183 0.000 2.641 245 R HA 0.210 4.570 4.340 0.033 0.000 0.269 245 R C -0.491 175.901 176.300 0.152 0.000 1.074 245 R CA -0.166 56.050 56.100 0.194 0.000 1.133 245 R CB 0.355 30.783 30.300 0.214 0.000 1.029 245 R HN 0.790 nan 8.270 nan 0.000 0.488 246 Q N 1.265 121.153 119.800 0.147 0.000 2.241 246 Q HA 0.166 4.526 4.340 0.033 0.000 0.262 246 Q C -0.874 175.218 176.000 0.153 0.000 1.014 246 Q CA -0.580 55.286 55.803 0.106 0.000 0.885 246 Q CB 1.231 29.998 28.738 0.048 0.000 1.311 246 Q HN 0.615 nan 8.270 nan 0.000 0.461 247 D N 0.252 120.723 120.400 0.119 0.000 2.304 247 D HA 0.079 4.738 4.640 0.033 0.000 0.250 247 D C 0.351 176.768 176.300 0.196 0.000 1.107 247 D CA -0.254 53.843 54.000 0.161 0.000 0.885 247 D CB 0.605 41.460 40.800 0.091 0.000 1.192 247 D HN 0.256 nan 8.370 nan 0.000 0.436 248 F N 1.498 121.421 119.950 -0.046 0.000 2.333 248 F HA -0.179 4.371 4.527 0.038 0.000 0.300 248 F C 2.665 178.407 175.800 -0.096 0.000 1.083 248 F CA 0.925 58.874 58.000 -0.086 0.000 1.395 248 F CB -0.611 38.326 39.000 -0.105 0.000 1.056 248 F HN 0.382 nan 8.300 nan 0.000 0.529 249 S N -0.707 115.053 115.700 0.099 0.000 2.447 249 S HA -0.205 4.285 4.470 0.033 0.000 0.233 249 S C 1.959 176.543 174.600 -0.026 0.000 1.006 249 S CA 1.063 59.276 58.200 0.021 0.000 0.957 249 S CB -0.437 62.776 63.200 0.022 0.000 0.773 249 S HN 0.498 nan 8.310 nan 0.000 0.507 250 K N 0.638 121.018 120.400 -0.034 0.000 2.352 250 K HA 0.209 4.549 4.320 0.033 0.000 0.194 250 K C 1.481 178.007 176.600 -0.123 0.000 1.038 250 K CA 0.430 56.679 56.287 -0.064 0.000 1.023 250 K CB 0.164 32.638 32.500 -0.043 0.000 0.840 250 K HN 0.315 nan 8.250 nan 0.000 0.519 251 V N 0.941 120.747 119.914 -0.180 0.000 2.446 251 V HA -0.084 4.056 4.120 0.033 0.000 0.244 251 V C 1.385 177.292 176.094 -0.311 0.000 1.039 251 V CA 1.203 63.325 62.300 -0.298 0.000 1.045 251 V CB 0.883 32.404 31.823 -0.502 0.000 0.681 251 V HN 0.293 nan 8.190 nan 0.000 0.459 252 V N -1.619 118.129 119.914 -0.277 0.000 2.727 252 V HA 0.451 4.590 4.120 0.033 0.000 0.336 252 V C -2.459 173.525 176.094 -0.182 0.000 1.228 252 V CA -1.819 60.320 62.300 -0.268 0.000 1.270 252 V CB -0.006 31.604 31.823 -0.355 0.000 1.486 252 V HN 0.299 nan 8.190 nan 0.000 0.638 253 P HA 0.313 nan 4.420 nan 0.000 0.271 253 P C -2.253 174.992 177.300 -0.092 0.000 1.218 253 P CA -0.897 62.147 63.100 -0.093 0.000 0.780 253 P CB 0.991 32.647 31.700 -0.074 0.000 0.901 254 P HA 0.183 nan 4.420 nan 0.000 0.257 254 P C 0.079 177.360 177.300 -0.033 0.000 1.737 254 P CA -0.555 62.519 63.100 -0.043 0.000 1.130 254 P CB 0.055 31.738 31.700 -0.028 0.000 1.572 255 L N 2.501 123.688 121.223 -0.061 0.000 2.578 255 L HA 0.006 4.365 4.340 0.033 0.000 0.279 255 L C 0.402 177.264 176.870 -0.013 0.000 1.227 255 L CA 0.329 55.141 54.840 -0.048 0.000 0.900 255 L CB -0.284 41.682 42.059 -0.155 0.000 1.144 255 L HN 0.083 nan 8.230 nan 0.000 0.496 256 D N 1.989 122.414 120.400 0.043 0.000 2.363 256 D HA 0.007 4.666 4.640 0.033 0.000 0.240 256 D C 0.830 177.149 176.300 0.032 0.000 1.236 256 D CA -0.101 53.932 54.000 0.054 0.000 0.927 256 D CB 0.422 41.284 40.800 0.103 0.000 1.150 256 D HN 0.643 nan 8.370 nan 0.000 0.458 257 E N -0.373 119.849 120.200 0.037 0.000 2.118 257 E HA -0.225 4.145 4.350 0.033 0.000 0.195 257 E C 1.120 177.742 176.600 0.037 0.000 0.992 257 E CA 1.561 57.975 56.400 0.024 0.000 0.804 257 E CB -0.219 29.497 29.700 0.027 0.000 0.741 257 E HN 0.476 nan 8.360 nan 0.000 0.458 258 D N -0.876 119.586 120.400 0.103 0.000 2.097 258 D HA -0.112 4.548 4.640 0.033 0.000 0.195 258 D C 1.855 178.121 176.300 -0.057 0.000 0.989 258 D CA 1.500 55.615 54.000 0.191 0.000 0.827 258 D CB -0.641 40.369 40.800 0.350 0.000 0.966 258 D HN 0.383 nan 8.370 nan 0.000 0.456 259 G N 0.785 109.429 108.800 -0.260 0.000 2.418 259 G HA2 -0.265 3.714 3.960 0.033 0.000 0.217 259 G HA3 -0.265 3.714 3.960 0.033 0.000 0.217 259 G C 1.749 176.425 174.900 -0.374 0.000 1.158 259 G CA 0.355 44.969 45.100 -0.809 0.000 0.771 259 G HN 0.221 nan 8.290 nan 0.000 0.545 260 R N 0.720 121.107 120.500 -0.188 0.000 2.081 260 R HA -0.075 4.284 4.340 0.033 0.000 0.235 260 R C 3.124 179.330 176.300 -0.156 0.000 1.131 260 R CA 1.614 57.664 56.100 -0.084 0.000 0.960 260 R CB -0.345 29.946 30.300 -0.015 0.000 0.856 260 R HN 0.544 nan 8.270 nan 0.000 0.436 261 S N 1.211 116.827 115.700 -0.141 0.000 2.368 261 S HA -0.142 4.348 4.470 0.033 0.000 0.224 261 S C 2.009 176.499 174.600 -0.182 0.000 1.029 261 S CA 0.938 59.068 58.200 -0.116 0.000 0.988 261 S CB -0.401 62.844 63.200 0.074 0.000 0.838 261 S HN 0.208 nan 8.310 nan 0.000 0.462 262 L N 1.261 122.242 121.223 -0.403 0.000 2.017 262 L HA 0.130 4.489 4.340 0.033 0.000 0.208 262 L C 2.298 179.027 176.870 -0.235 0.000 1.073 262 L CA 1.583 56.072 54.840 -0.585 0.000 0.745 262 L CB -1.092 40.383 42.059 -0.974 0.000 0.894 262 L HN 0.400 nan 8.230 nan 0.000 0.432 263 L N -0.951 120.213 121.223 -0.100 0.000 2.042 263 L HA -0.195 4.164 4.340 0.033 0.000 0.210 263 L C 2.679 179.558 176.870 0.014 0.000 1.076 263 L CA 2.153 57.028 54.840 0.059 0.000 0.749 263 L CB -1.046 41.055 42.059 0.070 0.000 0.893 263 L HN 0.455 nan 8.230 nan 0.000 0.432 264 S N -1.192 114.391 115.700 -0.195 0.000 2.383 264 S HA -0.246 4.244 4.470 0.033 0.000 0.229 264 S C 1.931 176.217 174.600 -0.523 0.000 1.030 264 S CA 1.625 59.518 58.200 -0.511 0.000 1.002 264 S CB -0.221 62.470 63.200 -0.847 0.000 0.829 264 S HN 0.700 nan 8.310 nan 0.000 0.467 265 Q N -0.375 119.155 119.800 -0.449 0.000 2.297 265 Q HA 0.095 4.454 4.340 0.033 0.000 0.204 265 Q C 2.058 177.888 176.000 -0.283 0.000 0.962 265 Q CA 1.035 56.517 55.803 -0.535 0.000 0.879 265 Q CB -0.122 28.517 28.738 -0.165 0.000 0.947 265 Q HN 0.597 nan 8.270 nan 0.000 0.462 266 M N -0.340 119.170 119.600 -0.151 0.000 2.447 266 M HA -0.045 4.455 4.480 0.033 0.000 0.264 266 M C 0.407 176.676 176.300 -0.052 0.000 1.095 266 M CA 0.734 56.012 55.300 -0.036 0.000 1.125 266 M CB 0.436 33.032 32.600 -0.006 0.000 1.389 266 M HN 0.088 nan 8.290 nan 0.000 0.459 267 L N -1.044 120.093 121.223 -0.144 0.000 2.872 267 L HA 0.211 4.571 4.340 0.033 0.000 0.245 267 L C 0.003 176.929 176.870 0.094 0.000 1.211 267 L CA 0.050 54.763 54.840 -0.212 0.000 1.013 267 L CB -1.152 40.715 42.059 -0.320 0.000 1.326 267 L HN 0.129 nan 8.230 nan 0.000 0.525 268 H N -1.919 117.219 119.070 0.113 0.000 2.815 268 H HA -0.019 4.557 4.556 0.034 0.000 0.350 268 H C 0.514 175.887 175.328 0.075 0.000 1.080 268 H CA -0.068 56.024 56.048 0.074 0.000 1.433 268 H CB 1.059 30.847 29.762 0.043 0.000 1.432 268 H HN 0.056 nan 8.280 nan 0.000 0.592 269 Y N 0.629 121.018 120.300 0.147 0.000 2.114 269 Y HA -0.195 4.376 4.550 0.034 0.000 0.284 269 Y C 1.412 176.711 175.900 -1.002 0.000 1.143 269 Y CA 1.285 59.232 58.100 -0.255 0.000 1.135 269 Y CB -0.061 38.381 38.460 -0.029 0.000 0.980 269 Y HN 0.644 nan 8.280 nan 0.000 0.499 270 D N 0.565 120.576 120.400 -0.649 0.000 2.382 270 D HA 0.003 4.663 4.640 0.033 0.000 0.259 270 D C -1.945 174.126 176.300 -0.382 0.000 1.224 270 D CA -1.626 51.864 54.000 -0.850 0.000 0.894 270 D CB 1.263 41.866 40.800 -0.329 0.000 1.127 270 D HN 0.053 nan 8.370 nan 0.000 0.487 271 P HA -0.096 nan 4.420 nan 0.000 0.218 271 P C 0.408 177.714 177.300 0.011 0.000 1.148 271 P CA 1.121 64.184 63.100 -0.063 0.000 0.822 271 P CB 0.240 31.957 31.700 0.029 0.000 0.784 272 N N -1.285 117.420 118.700 0.007 0.000 2.494 272 N HA -0.016 4.743 4.740 0.033 0.000 0.182 272 N C 1.363 176.891 175.510 0.030 0.000 1.076 272 N CA 0.609 53.680 53.050 0.036 0.000 0.908 272 N CB -0.123 38.394 38.487 0.050 0.000 0.967 272 N HN 0.170 nan 8.380 nan 0.000 0.449 273 K N 0.073 120.476 120.400 0.006 0.000 2.335 273 K HA 0.120 4.459 4.320 0.033 0.000 0.195 273 K C 0.459 177.160 176.600 0.167 0.000 1.058 273 K CA -0.181 56.110 56.287 0.008 0.000 0.988 273 K CB 0.479 32.877 32.500 -0.169 0.000 0.880 273 K HN 0.046 nan 8.250 nan 0.000 0.513 274 R N 2.358 122.964 120.500 0.175 0.000 2.538 274 R HA 0.045 4.405 4.340 0.033 0.000 0.282 274 R C -0.005 176.401 176.300 0.176 0.000 1.009 274 R CA 0.003 56.240 56.100 0.228 0.000 1.063 274 R CB 0.159 30.569 30.300 0.183 0.000 0.945 274 R HN 0.110 nan 8.270 nan 0.000 0.414 275 I N 3.499 124.166 120.570 0.162 0.000 2.872 275 I HA -0.094 4.096 4.170 0.033 0.000 0.291 275 I C 0.321 176.520 176.117 0.135 0.000 1.216 275 I CA 0.528 61.911 61.300 0.138 0.000 1.424 275 I CB 0.719 38.791 38.000 0.120 0.000 1.351 275 I HN 0.821 nan 8.210 nan 0.000 0.592 276 S N 5.742 121.519 115.700 0.129 0.000 2.652 276 S HA 0.451 4.940 4.470 0.033 0.000 0.270 276 S C 0.982 175.668 174.600 0.143 0.000 1.243 276 S CA -0.220 58.062 58.200 0.136 0.000 0.999 276 S CB 1.696 64.963 63.200 0.112 0.000 0.973 276 S HN 0.811 nan 8.310 nan 0.000 0.544 277 A N 1.567 124.488 122.820 0.168 0.000 1.902 277 A HA -0.089 4.250 4.320 0.033 0.000 0.217 277 A C 2.107 179.726 177.584 0.058 0.000 1.181 277 A CA 2.010 54.111 52.037 0.106 0.000 0.623 277 A CB -1.082 17.963 19.000 0.075 0.000 0.818 277 A HN 0.881 nan 8.150 nan 0.000 0.443 278 K N 0.161 120.600 120.400 0.065 0.000 2.032 278 K HA -0.071 4.268 4.320 0.033 0.000 0.209 278 K C 1.972 178.616 176.600 0.073 0.000 1.048 278 K CA 1.842 58.157 56.287 0.046 0.000 0.927 278 K CB -0.566 31.965 32.500 0.051 0.000 0.712 278 K HN 0.353 nan 8.250 nan 0.000 0.441 279 A N 0.149 123.029 122.820 0.100 0.000 1.929 279 A HA 0.056 4.396 4.320 0.033 0.000 0.216 279 A C 2.310 180.003 177.584 0.183 0.000 1.176 279 A CA 1.668 53.781 52.037 0.126 0.000 0.628 279 A CB -0.877 18.196 19.000 0.121 0.000 0.816 279 A HN 0.406 nan 8.150 nan 0.000 0.444 280 A N -0.055 122.878 122.820 0.188 0.000 1.972 280 A HA -0.051 4.289 4.320 0.033 0.000 0.219 280 A C 2.049 179.870 177.584 0.395 0.000 1.169 280 A CA 1.399 53.603 52.037 0.279 0.000 0.635 280 A CB -0.605 18.524 19.000 0.214 0.000 0.810 280 A HN 0.478 nan 8.150 nan 0.000 0.446 281 L N -1.148 120.190 121.223 0.192 0.000 2.265 281 L HA -0.160 4.200 4.340 0.033 0.000 0.215 281 L C 2.579 179.657 176.870 0.347 0.000 1.117 281 L CA 0.867 55.776 54.840 0.116 0.000 0.782 281 L CB -0.284 41.718 42.059 -0.096 0.000 0.914 281 L HN 0.449 nan 8.230 nan 0.000 0.441 282 A N -2.488 120.517 122.820 0.309 0.000 2.308 282 A HA -0.008 4.332 4.320 0.033 0.000 0.217 282 A C 0.854 178.616 177.584 0.296 0.000 1.216 282 A CA -0.232 51.966 52.037 0.268 0.000 0.864 282 A CB -0.470 18.628 19.000 0.164 0.000 0.902 282 A HN 0.280 nan 8.150 nan 0.000 0.499 283 H N 0.801 120.067 119.070 0.327 0.000 2.897 283 H HA 0.086 4.662 4.556 0.035 0.000 0.347 283 H C -1.758 173.688 175.328 0.198 0.000 1.068 283 H CA -1.033 55.154 56.048 0.232 0.000 1.426 283 H CB 1.133 31.019 29.762 0.207 0.000 1.410 283 H HN -0.001 nan 8.280 nan 0.000 0.597 284 P HA -0.188 nan 4.420 nan 0.000 0.218 284 P C 1.355 178.757 177.300 0.171 0.000 1.146 284 P CA 0.946 64.063 63.100 0.029 0.000 0.813 284 P CB -0.186 31.453 31.700 -0.101 0.000 0.778 285 F N -0.689 119.358 119.950 0.162 0.000 2.250 285 F HA -0.143 4.402 4.527 0.030 0.000 0.301 285 F C 1.329 176.938 175.800 -0.318 0.000 1.077 285 F CA 1.324 59.229 58.000 -0.158 0.000 1.348 285 F CB -0.590 38.147 39.000 -0.438 0.000 1.040 285 F HN -0.167 nan 8.300 nan 0.000 0.509 286 F N -0.135 119.862 119.950 0.077 0.000 2.732 286 F HA 0.134 4.679 4.527 0.030 0.000 0.303 286 F C 2.113 177.805 175.800 -0.180 0.000 1.110 286 F CA 0.119 58.032 58.000 -0.145 0.000 1.355 286 F CB -1.013 37.992 39.000 0.008 0.000 1.081 286 F HN -0.000 nan 8.300 nan 0.000 0.565 287 Q N 1.729 121.538 119.800 0.015 0.000 2.112 287 Q HA -0.220 4.139 4.340 0.033 0.000 0.206 287 Q C 1.075 177.034 176.000 -0.069 0.000 0.987 287 Q CA 2.246 58.042 55.803 -0.012 0.000 0.858 287 Q CB -0.301 28.432 28.738 -0.009 0.000 0.905 287 Q HN 0.418 nan 8.270 nan 0.000 0.420 288 D N -0.942 119.390 120.400 -0.114 0.000 2.643 288 D HA 0.070 4.729 4.640 0.033 0.000 0.244 288 D C -0.310 175.889 176.300 -0.168 0.000 1.257 288 D CA -0.390 53.535 54.000 -0.125 0.000 0.831 288 D CB -0.377 40.358 40.800 -0.108 0.000 1.043 288 D HN 0.117 nan 8.370 nan 0.000 0.488 289 V N 1.322 121.106 119.914 -0.216 0.000 2.740 289 V HA 0.414 4.554 4.120 0.033 0.000 0.303 289 V C 0.405 176.361 176.094 -0.231 0.000 1.054 289 V CA 0.726 62.867 62.300 -0.264 0.000 1.106 289 V CB 0.905 32.452 31.823 -0.461 0.000 0.957 289 V HN 0.626 nan 8.190 nan 0.000 0.486 290 T N 3.160 117.613 114.554 -0.169 0.000 2.716 290 T HA 0.497 4.866 4.350 0.033 0.000 0.286 290 T C -0.602 174.047 174.700 -0.086 0.000 1.052 290 T CA -0.866 61.164 62.100 -0.117 0.000 1.024 290 T CB 1.600 70.415 68.868 -0.087 0.000 1.349 290 T HN 0.629 nan 8.240 nan 0.000 0.525 291 K N 1.858 122.225 120.400 -0.055 0.000 2.624 291 K HA 0.464 4.803 4.320 0.033 0.000 0.200 291 K C -2.670 173.908 176.600 -0.037 0.000 1.036 291 K CA -1.643 54.626 56.287 -0.031 0.000 1.029 291 K CB 0.395 32.892 32.500 -0.004 0.000 1.317 291 K HN 0.405 nan 8.250 nan 0.000 0.555 292 P HA 0.073 nan 4.420 nan 0.000 0.274 292 P C -0.960 176.312 177.300 -0.047 0.000 1.256 292 P CA -0.758 62.310 63.100 -0.053 0.000 0.795 292 P CB 0.815 32.475 31.700 -0.068 0.000 1.038 293 V N -1.814 118.085 119.914 -0.025 0.000 2.435 293 V HA 0.641 4.780 4.120 0.033 0.000 0.290 293 V C -2.156 173.942 176.094 0.008 0.000 1.030 293 V CA -2.031 60.262 62.300 -0.013 0.000 0.881 293 V CB 0.862 32.680 31.823 -0.009 0.000 0.983 293 V HN 0.488 nan 8.190 nan 0.000 0.445 294 P HA 0.231 nan 4.420 nan 0.000 0.276 294 P C -0.815 176.577 177.300 0.153 0.000 1.261 294 P CA -0.262 62.893 63.100 0.092 0.000 0.800 294 P CB 0.681 32.334 31.700 -0.078 0.000 1.066 295 H N 1.917 121.103 119.070 0.193 0.000 2.914 295 H HA 0.263 4.840 4.556 0.035 0.000 0.264 295 H C -1.055 174.400 175.328 0.211 0.000 1.433 295 H CA -0.602 55.538 56.048 0.154 0.000 1.342 295 H CB -0.484 29.358 29.762 0.133 0.000 1.582 295 H HN 0.120 nan 8.280 nan 0.000 0.525 296 L N 5.562 126.885 121.223 0.167 0.000 2.255 296 L HA 0.272 4.632 4.340 0.033 0.000 0.289 296 L C 0.040 176.983 176.870 0.121 0.000 1.046 296 L CA -0.545 54.398 54.840 0.173 0.000 0.816 296 L CB 0.708 42.789 42.059 0.038 0.000 1.197 296 L HN 0.404 nan 8.230 nan 0.000 0.427 297 R N 4.930 125.553 120.500 0.205 0.000 2.235 297 R HA 0.524 4.884 4.340 0.033 0.000 0.338 297 R C -1.089 175.275 176.300 0.107 0.000 1.087 297 R CA -0.056 56.133 56.100 0.148 0.000 0.948 297 R CB -0.130 30.283 30.300 0.188 0.000 1.099 297 R HN 0.698 nan 8.270 nan 0.000 0.483 298 L N 0.000 121.259 121.223 0.060 0.000 2.949 298 L HA 0.000 4.360 4.340 0.033 0.000 0.249 298 L CA 0.000 54.877 54.840 0.061 0.000 0.813 298 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502