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 2c6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR 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 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.081 55.300 -0.365 0.000 0.988 1 M CB 0.000 32.210 32.600 -0.650 0.000 1.302 2 E N 1.665 121.811 120.200 -0.090 0.000 2.502 2 E HA 0.118 4.491 4.350 0.039 0.000 0.194 2 E C 0.214 176.739 176.600 -0.126 0.000 1.062 2 E CA 0.648 56.997 56.400 -0.085 0.000 0.867 2 E CB -0.324 29.332 29.700 -0.073 0.000 0.888 2 E HN 0.687 nan 8.360 nan 0.000 0.510 3 N N -0.350 118.238 118.700 -0.187 0.000 2.461 3 N HA 0.026 4.789 4.740 0.039 0.000 0.188 3 N C -0.616 174.454 175.510 -0.733 0.000 1.134 3 N CA 0.277 53.060 53.050 -0.444 0.000 0.878 3 N CB 0.124 38.276 38.487 -0.558 0.000 0.972 3 N HN -0.026 nan 8.380 nan 0.000 0.456 4 F N 0.086 119.964 119.950 -0.120 0.000 2.547 4 F HA 0.317 4.868 4.527 0.040 0.000 0.316 4 F C 0.049 175.775 175.800 -0.122 0.000 1.121 4 F CA -1.307 56.625 58.000 -0.114 0.000 0.911 4 F CB 1.703 40.631 39.000 -0.121 0.000 1.179 4 F HN -0.227 nan 8.300 nan 0.000 0.443 5 Q N 3.716 123.545 119.800 0.048 0.000 2.296 5 Q HA 0.324 4.687 4.340 0.039 0.000 0.257 5 Q C -0.899 175.092 176.000 -0.014 0.000 0.942 5 Q CA -0.465 55.332 55.803 -0.010 0.000 0.939 5 Q CB 0.910 29.632 28.738 -0.026 0.000 1.198 5 Q HN 0.491 nan 8.270 nan 0.000 0.429 6 K N 2.879 123.228 120.400 -0.085 0.000 2.368 6 K HA 0.077 4.421 4.320 0.039 0.000 0.282 6 K C 0.093 176.675 176.600 -0.031 0.000 1.035 6 K CA -0.233 55.981 56.287 -0.121 0.000 0.973 6 K CB 1.003 33.280 32.500 -0.371 0.000 0.957 6 K HN 0.548 nan 8.250 nan 0.000 0.474 7 V N 2.374 122.299 119.914 0.018 0.000 2.581 7 V HA -0.053 4.091 4.120 0.039 0.000 0.240 7 V C 0.104 176.241 176.094 0.071 0.000 1.054 7 V CA 0.935 63.245 62.300 0.016 0.000 1.076 7 V CB -0.256 31.543 31.823 -0.040 0.000 0.748 7 V HN 0.965 nan 8.190 nan 0.000 0.474 8 E N -0.760 119.531 120.200 0.152 0.000 2.401 8 E HA 0.319 4.692 4.350 0.039 0.000 0.283 8 E C -0.948 175.806 176.600 0.257 0.000 1.053 8 E CA -0.885 55.626 56.400 0.184 0.000 0.842 8 E CB 1.241 31.000 29.700 0.098 0.000 1.222 8 E HN 0.082 nan 8.360 nan 0.000 0.429 9 K N 3.022 123.508 120.400 0.143 0.000 2.412 9 K HA 0.141 4.484 4.320 0.039 0.000 0.284 9 K C 0.915 177.465 176.600 -0.084 0.000 1.046 9 K CA -0.099 56.065 56.287 -0.205 0.000 0.999 9 K CB 0.352 32.721 32.500 -0.217 0.000 0.941 9 K HN 0.672 nan 8.250 nan 0.000 0.474 10 I N 1.050 121.567 120.570 -0.088 0.000 2.852 10 I HA 0.284 4.477 4.170 0.039 0.000 0.264 10 I C 0.906 176.996 176.117 -0.045 0.000 1.179 10 I CA 0.110 61.407 61.300 -0.006 0.000 1.480 10 I CB -0.155 37.891 38.000 0.077 0.000 1.111 10 I HN 0.742 nan 8.210 nan 0.000 0.441 11 G N 2.019 110.759 108.800 -0.100 0.000 2.345 11 G HA2 0.130 4.114 3.960 0.039 0.000 0.285 11 G HA3 0.130 4.114 3.960 0.039 0.000 0.285 11 G C -1.773 173.095 174.900 -0.054 0.000 1.297 11 G CA -0.660 44.397 45.100 -0.071 0.000 0.875 11 G HN 0.312 nan 8.290 nan 0.000 0.506 12 E N 0.239 120.440 120.200 0.002 0.000 2.145 12 E HA 0.576 4.950 4.350 0.039 0.000 0.270 12 E C 0.351 176.988 176.600 0.062 0.000 0.906 12 E CA -0.538 55.937 56.400 0.123 0.000 0.761 12 E CB 2.120 31.922 29.700 0.170 0.000 1.116 12 E HN 0.843 nan 8.360 nan 0.000 0.408 13 G N 1.502 110.322 108.800 0.034 0.000 2.535 13 G HA2 0.168 4.152 3.960 0.039 0.000 0.303 13 G HA3 0.168 4.152 3.960 0.039 0.000 0.303 13 G C 0.843 175.688 174.900 -0.092 0.000 1.237 13 G CA -0.376 44.698 45.100 -0.043 0.000 0.986 13 G HN 0.416 nan 8.290 nan 0.000 0.494 14 T N -0.453 113.945 114.554 -0.259 0.000 2.721 14 T HA -0.225 4.148 4.350 0.039 0.000 0.268 14 T C 1.681 176.029 174.700 -0.587 0.000 1.038 14 T CA 2.157 63.949 62.100 -0.513 0.000 1.145 14 T CB -0.328 68.009 68.868 -0.885 0.000 0.858 14 T HN 0.492 nan 8.240 nan 0.000 0.459 15 Y N 0.699 120.939 120.300 -0.100 0.000 2.507 15 Y HA 0.523 5.098 4.550 0.042 0.000 0.263 15 Y C 1.527 177.189 175.900 -0.397 0.000 1.093 15 Y CA -0.224 57.740 58.100 -0.226 0.000 1.285 15 Y CB 0.480 38.753 38.460 -0.311 0.000 1.115 15 Y HN 0.396 nan 8.280 nan 0.000 0.533 16 G N -0.842 107.723 108.800 -0.392 0.000 2.340 16 G HA2 0.307 4.291 3.960 0.039 0.000 0.299 16 G HA3 0.307 4.291 3.960 0.039 0.000 0.299 16 G C -1.809 172.717 174.900 -0.622 0.000 1.291 16 G CA -0.654 43.909 45.100 -0.895 0.000 0.841 16 G HN -0.120 nan 8.290 nan 0.000 0.500 17 V N -0.399 119.202 119.914 -0.520 0.000 2.811 17 V HA 0.544 4.687 4.120 0.039 0.000 0.302 17 V C 0.035 176.057 176.094 -0.120 0.000 1.063 17 V CA -0.135 62.073 62.300 -0.152 0.000 1.088 17 V CB 1.241 33.022 31.823 -0.070 0.000 0.982 17 V HN 0.738 nan 8.190 nan 0.000 0.485 18 V N 7.254 127.077 119.914 -0.152 0.000 2.448 18 V HA 0.482 4.626 4.120 0.039 0.000 0.295 18 V C -0.920 175.071 176.094 -0.171 0.000 1.025 18 V CA -0.579 61.682 62.300 -0.065 0.000 0.859 18 V CB 1.368 33.176 31.823 -0.024 0.000 0.988 18 V HN 0.821 nan 8.190 nan 0.000 0.431 19 Y N 2.469 122.809 120.300 0.067 0.000 2.429 19 Y HA 0.474 5.049 4.550 0.042 0.000 0.342 19 Y C 0.358 176.295 175.900 0.063 0.000 1.004 19 Y CA -0.767 57.369 58.100 0.059 0.000 1.075 19 Y CB 1.898 40.380 38.460 0.037 0.000 1.214 19 Y HN 0.532 nan 8.280 nan 0.000 0.455 20 K N 2.286 122.814 120.400 0.214 0.000 2.322 20 K HA 0.718 5.061 4.320 0.039 0.000 0.283 20 K C -1.055 175.553 176.600 0.015 0.000 1.042 20 K CA -0.077 56.218 56.287 0.014 0.000 0.958 20 K CB 0.369 32.761 32.500 -0.180 0.000 0.984 20 K HN 0.782 nan 8.250 nan 0.000 0.473 21 A N 4.046 126.838 122.820 -0.047 0.000 2.587 21 A HA 0.541 4.885 4.320 0.039 0.000 0.293 21 A C -1.482 176.120 177.584 0.030 0.000 1.087 21 A CA -0.929 51.114 52.037 0.010 0.000 0.692 21 A CB 1.539 20.561 19.000 0.036 0.000 1.291 21 A HN 0.824 nan 8.150 nan 0.000 0.407 22 R N 1.486 122.037 120.500 0.086 0.000 2.534 22 R HA 0.278 4.641 4.340 0.039 0.000 0.301 22 R C -0.896 175.485 176.300 0.135 0.000 0.961 22 R CA -0.665 55.487 56.100 0.087 0.000 0.871 22 R CB 1.038 31.340 30.300 0.004 0.000 1.170 22 R HN 0.847 nan 8.270 nan 0.000 0.446 23 N N 3.851 122.623 118.700 0.120 0.000 2.427 23 N HA -0.060 4.704 4.740 0.039 0.000 0.269 23 N C 0.300 175.695 175.510 -0.192 0.000 1.235 23 N CA 0.575 53.523 53.050 -0.170 0.000 0.934 23 N CB 1.007 39.431 38.487 -0.104 0.000 1.121 23 N HN 0.652 nan 8.380 nan 0.000 0.480 24 K N 2.515 122.753 120.400 -0.269 0.000 2.160 24 K HA -0.189 4.155 4.320 0.039 0.000 0.206 24 K C 1.562 178.074 176.600 -0.147 0.000 1.047 24 K CA 1.181 57.362 56.287 -0.176 0.000 0.930 24 K CB 0.109 32.498 32.500 -0.185 0.000 0.720 24 K HN 0.489 nan 8.250 nan 0.000 0.450 25 L N -0.094 121.022 121.223 -0.178 0.000 2.056 25 L HA -0.095 4.268 4.340 0.039 0.000 0.202 25 L C 2.327 179.144 176.870 -0.088 0.000 1.086 25 L CA 2.122 56.887 54.840 -0.124 0.000 0.758 25 L CB -0.838 41.143 42.059 -0.130 0.000 0.912 25 L HN 0.240 nan 8.230 nan 0.000 0.446 26 T N -3.301 111.202 114.554 -0.085 0.000 3.067 26 T HA 0.194 4.568 4.350 0.039 0.000 0.261 26 T C 1.511 176.193 174.700 -0.029 0.000 1.110 26 T CA 0.583 62.656 62.100 -0.046 0.000 1.113 26 T CB -0.329 68.522 68.868 -0.028 0.000 0.917 26 T HN 0.765 nan 8.240 nan 0.000 0.499 27 G N 1.127 109.905 108.800 -0.037 0.000 2.159 27 G HA2 -0.288 3.695 3.960 0.039 0.000 0.256 27 G HA3 -0.288 3.695 3.960 0.039 0.000 0.256 27 G C -0.147 174.758 174.900 0.008 0.000 0.977 27 G CA 0.291 45.380 45.100 -0.018 0.000 0.652 27 G HN 0.845 nan 8.290 nan 0.000 0.531 28 E N 0.020 120.236 120.200 0.028 0.000 2.481 28 E HA 0.321 4.695 4.350 0.039 0.000 0.263 28 E C 0.313 176.951 176.600 0.065 0.000 0.992 28 E CA -0.102 56.333 56.400 0.058 0.000 0.938 28 E CB 0.530 30.283 29.700 0.088 0.000 0.933 28 E HN 0.149 nan 8.360 nan 0.000 0.453 29 V N 5.821 125.758 119.914 0.040 0.000 2.394 29 V HA 0.346 4.490 4.120 0.039 0.000 0.282 29 V C 0.005 176.117 176.094 0.031 0.000 1.031 29 V CA -0.311 61.970 62.300 -0.032 0.000 0.881 29 V CB 1.098 32.842 31.823 -0.133 0.000 0.982 29 V HN 0.548 nan 8.190 nan 0.000 0.451 30 V N 2.378 122.305 119.914 0.022 0.000 3.160 30 V HA 1.008 5.152 4.120 0.039 0.000 0.310 30 V C -0.210 175.986 176.094 0.170 0.000 1.181 30 V CA -1.073 61.301 62.300 0.123 0.000 1.047 30 V CB 2.064 33.923 31.823 0.060 0.000 1.068 30 V HN 0.986 nan 8.190 nan 0.000 0.441 31 A N 2.728 125.715 122.820 0.278 0.000 2.249 31 A HA 0.754 5.098 4.320 0.039 0.000 0.314 31 A C -0.560 177.130 177.584 0.177 0.000 1.290 31 A CA -0.517 51.691 52.037 0.285 0.000 0.893 31 A CB 0.492 19.662 19.000 0.283 0.000 1.165 31 A HN 1.076 nan 8.150 nan 0.000 0.530 32 L N 3.369 124.661 121.223 0.115 0.000 2.265 32 L HA 0.426 4.790 4.340 0.039 0.000 0.289 32 L C -0.591 176.387 176.870 0.180 0.000 1.033 32 L CA -0.293 54.576 54.840 0.048 0.000 0.814 32 L CB 1.085 43.106 42.059 -0.063 0.000 1.203 32 L HN 0.704 nan 8.230 nan 0.000 0.423 33 K N 5.600 126.116 120.400 0.193 0.000 2.394 33 K HA 0.318 4.661 4.320 0.039 0.000 0.260 33 K C -0.723 175.935 176.600 0.097 0.000 0.967 33 K CA -0.720 55.664 56.287 0.162 0.000 0.855 33 K CB 2.408 35.030 32.500 0.203 0.000 1.101 33 K HN 0.383 nan 8.250 nan 0.000 0.433 34 K N 4.689 125.101 120.400 0.020 0.000 2.234 34 K HA 0.236 4.580 4.320 0.039 0.000 0.282 34 K C -0.462 175.952 176.600 -0.310 0.000 1.039 34 K CA -0.523 55.613 56.287 -0.251 0.000 0.928 34 K CB 0.646 33.048 32.500 -0.163 0.000 1.039 34 K HN 0.485 nan 8.250 nan 0.000 0.470 35 I N 3.672 123.992 120.570 -0.416 0.000 2.331 35 I HA 0.140 4.333 4.170 0.039 0.000 0.292 35 I C 0.962 176.836 176.117 -0.404 0.000 0.998 35 I CA -0.344 60.684 61.300 -0.453 0.000 1.267 35 I CB 0.852 38.456 38.000 -0.660 0.000 1.386 35 I HN 0.666 nan 8.210 nan 0.000 0.476 36 R N 5.334 125.632 120.500 -0.338 0.000 2.483 36 R HA 0.421 4.785 4.340 0.039 0.000 0.329 36 R C 0.092 176.278 176.300 -0.190 0.000 0.961 36 R CA 0.483 56.446 56.100 -0.230 0.000 1.041 36 R CB -1.605 28.606 30.300 -0.149 0.000 0.930 36 R HN 0.708 nan 8.270 nan 0.000 0.413 45 P HA 0.179 nan 4.420 nan 0.000 0.264 45 P C 0.727 178.018 177.300 -0.015 0.000 1.183 45 P CA 0.863 63.968 63.100 0.010 0.000 0.763 45 P CB 0.650 32.358 31.700 0.014 0.000 0.807 46 S N 0.992 116.691 115.700 -0.002 0.000 2.399 46 S HA -0.186 4.307 4.470 0.039 0.000 0.231 46 S C 1.615 176.197 174.600 -0.030 0.000 1.022 46 S CA 1.663 59.859 58.200 -0.006 0.000 0.983 46 S CB -1.472 61.734 63.200 0.011 0.000 0.803 46 S HN 0.622 nan 8.310 nan 0.000 0.480 47 T N 0.532 115.065 114.554 -0.035 0.000 2.857 47 T HA 0.217 4.591 4.350 0.039 0.000 0.266 47 T C 2.057 176.698 174.700 -0.098 0.000 1.048 47 T CA 0.932 62.999 62.100 -0.054 0.000 1.139 47 T CB -0.871 67.970 68.868 -0.045 0.000 0.874 47 T HN 0.552 nan 8.240 nan 0.000 0.455 48 A N 2.301 125.052 122.820 -0.114 0.000 1.858 48 A HA 0.027 4.371 4.320 0.039 0.000 0.216 48 A C 2.394 179.874 177.584 -0.174 0.000 1.190 48 A CA 1.401 53.318 52.037 -0.201 0.000 0.617 48 A CB -0.817 18.116 19.000 -0.112 0.000 0.827 48 A HN 0.433 nan 8.150 nan 0.000 0.443 49 I N -0.057 120.437 120.570 -0.127 0.000 2.151 49 I HA -0.267 3.926 4.170 0.039 0.000 0.243 49 I C 2.590 178.656 176.117 -0.085 0.000 1.080 49 I CA 1.829 63.055 61.300 -0.122 0.000 1.339 49 I CB -1.328 36.601 38.000 -0.118 0.000 1.039 49 I HN 0.385 nan 8.210 nan 0.000 0.409 50 R N 0.114 120.573 120.500 -0.069 0.000 2.115 50 R HA -0.162 4.202 4.340 0.039 0.000 0.226 50 R C 2.168 178.429 176.300 -0.065 0.000 1.100 50 R CA 0.988 57.057 56.100 -0.051 0.000 0.980 50 R CB -0.212 30.067 30.300 -0.035 0.000 0.875 50 R HN 0.343 nan 8.270 nan 0.000 0.445 51 E N 0.936 121.076 120.200 -0.099 0.000 2.031 51 E HA -0.145 4.228 4.350 0.039 0.000 0.193 51 E C 1.811 178.343 176.600 -0.113 0.000 0.994 51 E CA 1.068 57.400 56.400 -0.115 0.000 0.800 51 E CB 0.070 29.662 29.700 -0.181 0.000 0.752 51 E HN 0.080 nan 8.360 nan 0.000 0.447 52 I N 0.735 121.218 120.570 -0.145 0.000 2.264 52 I HA -0.231 3.962 4.170 0.039 0.000 0.248 52 I C 2.182 178.262 176.117 -0.062 0.000 1.111 52 I CA 1.230 62.465 61.300 -0.108 0.000 1.382 52 I CB -1.175 36.767 38.000 -0.096 0.000 1.060 52 I HN 0.077 nan 8.210 nan 0.000 0.418 53 S N 0.735 116.402 115.700 -0.054 0.000 2.402 53 S HA -0.098 4.396 4.470 0.039 0.000 0.229 53 S C 1.959 176.543 174.600 -0.027 0.000 1.021 53 S CA 0.669 58.849 58.200 -0.034 0.000 0.974 53 S CB -0.230 62.956 63.200 -0.023 0.000 0.800 53 S HN 0.227 nan 8.310 nan 0.000 0.484 54 L N 1.808 123.013 121.223 -0.029 0.000 2.042 54 L HA -0.040 4.324 4.340 0.039 0.000 0.210 54 L C 2.006 178.866 176.870 -0.017 0.000 1.076 54 L CA 1.515 56.343 54.840 -0.021 0.000 0.749 54 L CB -0.861 41.186 42.059 -0.021 0.000 0.893 54 L HN 0.326 nan 8.230 nan 0.000 0.432 55 L N -1.126 120.092 121.223 -0.010 0.000 2.131 55 L HA -0.242 4.122 4.340 0.039 0.000 0.210 55 L C 2.373 179.251 176.870 0.014 0.000 1.092 55 L CA 1.059 55.911 54.840 0.020 0.000 0.759 55 L CB -0.695 41.393 42.059 0.049 0.000 0.903 55 L HN 0.264 nan 8.230 nan 0.000 0.435 56 K N 0.124 120.517 120.400 -0.013 0.000 2.281 56 K HA -0.148 4.195 4.320 0.039 0.000 0.203 56 K C 1.642 178.238 176.600 -0.007 0.000 1.046 56 K CA 0.973 57.248 56.287 -0.021 0.000 0.938 56 K CB -0.014 32.468 32.500 -0.031 0.000 0.737 56 K HN 0.452 nan 8.250 nan 0.000 0.458 57 E N 0.437 120.634 120.200 -0.006 0.000 2.400 57 E HA -0.047 4.327 4.350 0.039 0.000 0.195 57 E C 0.451 177.057 176.600 0.009 0.000 1.012 57 E CA 0.108 56.505 56.400 -0.004 0.000 0.875 57 E CB 0.123 29.815 29.700 -0.015 0.000 0.859 57 E HN 0.083 nan 8.360 nan 0.000 0.498 58 L N 2.946 124.179 121.223 0.017 0.000 2.391 58 L HA 0.128 4.492 4.340 0.039 0.000 0.249 58 L C -0.927 176.048 176.870 0.174 0.000 1.308 58 L CA 0.181 55.074 54.840 0.088 0.000 1.209 58 L CB -0.847 41.225 42.059 0.021 0.000 1.401 58 L HN -0.147 nan 8.230 nan 0.000 0.416 59 N N 2.020 120.778 118.700 0.097 0.000 2.421 59 N HA 0.505 5.269 4.740 0.039 0.000 0.285 59 N C -1.173 174.106 175.510 -0.385 0.000 1.027 59 N CA -0.616 52.387 53.050 -0.078 0.000 0.918 59 N CB 0.907 39.356 38.487 -0.064 0.000 1.152 59 N HN 0.465 nan 8.380 nan 0.000 0.485 60 H N 1.061 119.839 119.070 -0.486 0.000 3.046 60 H HA 0.249 4.828 4.556 0.039 0.000 0.363 60 H C -2.185 172.950 175.328 -0.322 0.000 1.203 60 H CA -1.592 54.077 56.048 -0.631 0.000 1.169 60 H CB 1.891 31.065 29.762 -0.980 0.000 1.851 60 H HN 0.312 nan 8.280 nan 0.000 0.546 61 P HA -0.084 nan 4.420 nan 0.000 0.221 61 P C -0.209 177.014 177.300 -0.129 0.000 1.145 61 P CA 1.228 64.130 63.100 -0.331 0.000 0.795 61 P CB 0.223 31.686 31.700 -0.396 0.000 0.775 62 N N -0.909 117.844 118.700 0.089 0.000 2.251 62 N HA 0.132 4.895 4.740 0.039 0.000 0.217 62 N C -0.316 175.223 175.510 0.048 0.000 1.124 62 N CA -0.124 52.980 53.050 0.089 0.000 0.843 62 N CB 0.320 38.868 38.487 0.101 0.000 1.024 62 N HN 0.029 nan 8.380 nan 0.000 0.501 63 I N 1.447 122.039 120.570 0.035 0.000 2.418 63 I HA 0.225 4.418 4.170 0.039 0.000 0.287 63 I C 0.124 176.270 176.117 0.048 0.000 1.008 63 I CA -0.949 60.366 61.300 0.026 0.000 1.104 63 I CB 1.642 39.629 38.000 -0.021 0.000 1.264 63 I HN -0.238 nan 8.210 nan 0.000 0.438 64 V N 6.491 126.446 119.914 0.068 0.000 2.539 64 V HA -0.087 4.057 4.120 0.039 0.000 0.300 64 V C 1.002 177.232 176.094 0.226 0.000 1.019 64 V CA 0.086 62.442 62.300 0.093 0.000 1.160 64 V CB -0.091 31.734 31.823 0.004 0.000 0.901 64 V HN 0.671 nan 8.190 nan 0.000 0.481 65 K N 4.940 125.450 120.400 0.184 0.000 2.379 65 K HA 0.189 4.533 4.320 0.039 0.000 0.284 65 K C -0.372 176.353 176.600 0.208 0.000 1.044 65 K CA -0.751 55.629 56.287 0.155 0.000 0.974 65 K CB 0.574 33.116 32.500 0.069 0.000 0.962 65 K HN 0.533 nan 8.250 nan 0.000 0.474 66 L N 6.912 128.189 121.223 0.090 0.000 2.407 66 L HA 0.087 4.450 4.340 0.039 0.000 0.282 66 L C 0.475 177.232 176.870 -0.189 0.000 1.110 66 L CA 0.451 55.119 54.840 -0.287 0.000 0.863 66 L CB 0.281 42.160 42.059 -0.301 0.000 1.207 66 L HN 0.838 nan 8.230 nan 0.000 0.454 67 L N 3.081 124.188 121.223 -0.192 0.000 2.102 67 L HA 0.197 4.561 4.340 0.039 0.000 0.202 67 L C 0.334 177.157 176.870 -0.077 0.000 1.076 67 L CA 0.691 55.485 54.840 -0.078 0.000 0.761 67 L CB -0.069 41.980 42.059 -0.016 0.000 0.921 67 L HN 0.620 nan 8.230 nan 0.000 0.444 68 D N -1.670 118.654 120.400 -0.127 0.000 2.655 68 D HA 0.333 4.996 4.640 0.039 0.000 0.229 68 D C -1.382 174.859 176.300 -0.098 0.000 1.229 68 D CA -0.230 53.730 54.000 -0.067 0.000 0.807 68 D CB 3.603 44.414 40.800 0.020 0.000 1.514 68 D HN -0.369 nan 8.370 nan 0.000 0.444 69 V N 2.356 122.247 119.914 -0.040 0.000 2.384 69 V HA 0.460 4.604 4.120 0.039 0.000 0.287 69 V C 0.203 176.339 176.094 0.069 0.000 1.020 69 V CA -0.601 61.696 62.300 -0.006 0.000 0.850 69 V CB 1.312 33.128 31.823 -0.012 0.000 0.987 69 V HN 0.348 nan 8.190 nan 0.000 0.436 70 I N 4.637 125.282 120.570 0.125 0.000 2.330 70 I HA 0.339 4.533 4.170 0.039 0.000 0.286 70 I C -0.369 175.905 176.117 0.262 0.000 1.025 70 I CA -0.437 60.973 61.300 0.184 0.000 1.197 70 I CB 0.703 38.821 38.000 0.197 0.000 1.358 70 I HN 0.592 nan 8.210 nan 0.000 0.467 71 H N 5.921 125.045 119.070 0.089 0.000 2.680 71 H HA 0.460 5.039 4.556 0.039 0.000 0.260 71 H C -0.589 174.783 175.328 0.072 0.000 1.328 71 H CA -0.581 55.512 56.048 0.075 0.000 1.269 71 H CB 0.340 30.130 29.762 0.046 0.000 1.446 71 H HN 0.697 nan 8.280 nan 0.000 0.527 72 T N 0.289 114.891 114.554 0.079 0.000 2.883 72 T HA 0.325 4.699 4.350 0.039 0.000 0.296 72 T C 0.136 174.852 174.700 0.026 0.000 1.117 72 T CA -1.006 61.089 62.100 -0.008 0.000 1.006 72 T CB 1.730 70.626 68.868 0.047 0.000 1.191 72 T HN 0.463 nan 8.240 nan 0.000 0.508 73 E N 0.958 121.154 120.200 -0.007 0.000 2.586 73 E HA -0.269 4.105 4.350 0.039 0.000 0.259 73 E C -0.158 176.457 176.600 0.026 0.000 1.107 73 E CA 0.581 56.994 56.400 0.021 0.000 0.754 73 E CB -1.174 28.565 29.700 0.064 0.000 1.335 73 E HN 0.814 nan 8.360 nan 0.000 0.411 74 N N -0.679 118.012 118.700 -0.014 0.000 2.696 74 N HA -0.210 4.553 4.740 0.039 0.000 0.249 74 N C -0.216 175.358 175.510 0.106 0.000 1.090 74 N CA 1.799 54.873 53.050 0.040 0.000 0.716 74 N CB -0.298 38.209 38.487 0.034 0.000 1.020 74 N HN 0.245 nan 8.380 nan 0.000 0.548 75 K N 0.150 120.631 120.400 0.135 0.000 2.395 75 K HA 0.643 4.986 4.320 0.039 0.000 0.247 75 K C -1.042 175.628 176.600 0.117 0.000 0.973 75 K CA -0.718 55.620 56.287 0.085 0.000 0.828 75 K CB 1.282 33.836 32.500 0.091 0.000 1.272 75 K HN 0.048 nan 8.250 nan 0.000 0.439 76 L N 3.179 124.313 121.223 -0.149 0.000 2.343 76 L HA 0.502 4.866 4.340 0.039 0.000 0.278 76 L C -1.851 174.745 176.870 -0.456 0.000 0.996 76 L CA -0.292 54.446 54.840 -0.170 0.000 0.831 76 L CB 0.729 42.679 42.059 -0.181 0.000 1.232 76 L HN 0.572 nan 8.230 nan 0.000 0.413 77 Y N 4.966 125.267 120.300 0.002 0.000 2.376 77 Y HA 0.624 5.197 4.550 0.039 0.000 0.340 77 Y C -0.534 175.337 175.900 -0.048 0.000 0.965 77 Y CA -0.692 57.392 58.100 -0.027 0.000 1.078 77 Y CB 1.925 40.369 38.460 -0.026 0.000 1.193 77 Y HN 0.359 nan 8.280 nan 0.000 0.452 78 L N 4.213 125.485 121.223 0.082 0.000 2.307 78 L HA 0.680 5.044 4.340 0.039 0.000 0.284 78 L C -0.916 175.898 176.870 -0.094 0.000 1.023 78 L CA -1.148 53.664 54.840 -0.047 0.000 0.810 78 L CB 1.465 43.532 42.059 0.014 0.000 1.231 78 L HN 0.308 nan 8.230 nan 0.000 0.423 79 V N 3.313 123.076 119.914 -0.252 0.000 2.384 79 V HA 0.450 4.594 4.120 0.039 0.000 0.287 79 V C -0.458 175.475 176.094 -0.269 0.000 1.020 79 V CA -0.361 61.807 62.300 -0.219 0.000 0.850 79 V CB 1.266 32.950 31.823 -0.233 0.000 0.987 79 V HN 0.390 nan 8.190 nan 0.000 0.436 80 F N 1.307 121.259 119.950 0.003 0.000 2.538 80 F HA 0.423 4.977 4.527 0.044 0.000 0.325 80 F C 0.685 176.518 175.800 0.054 0.000 1.066 80 F CA -0.879 57.141 58.000 0.033 0.000 0.946 80 F CB 1.415 40.438 39.000 0.038 0.000 1.199 80 F HN 0.519 nan 8.300 nan 0.000 0.473 81 E N 2.137 122.492 120.200 0.258 0.000 2.829 81 E HA -0.152 4.222 4.350 0.039 0.000 0.264 81 E C -1.137 175.583 176.600 0.199 0.000 0.922 81 E CA 0.124 56.639 56.400 0.192 0.000 0.960 81 E CB 0.341 30.126 29.700 0.141 0.000 0.918 81 E HN 0.475 nan 8.360 nan 0.000 0.497 82 F N 5.221 125.191 119.950 0.034 0.000 2.410 82 F HA 0.346 4.898 4.527 0.041 0.000 0.348 82 F C -0.947 174.814 175.800 -0.065 0.000 1.106 82 F CA -0.610 57.369 58.000 -0.034 0.000 1.163 82 F CB 0.491 39.438 39.000 -0.088 0.000 1.129 82 F HN 0.348 nan 8.300 nan 0.000 0.516 83 L N 5.847 126.556 121.223 -0.856 0.000 2.354 83 L HA 0.321 4.684 4.340 0.039 0.000 0.269 83 L C 0.154 176.394 176.870 -1.050 0.000 1.005 83 L CA -0.426 54.023 54.840 -0.652 0.000 0.819 83 L CB 1.881 43.746 42.059 -0.324 0.000 1.311 83 L HN 0.627 nan 8.230 nan 0.000 0.423 84 H N -0.440 118.337 119.070 -0.489 0.000 2.551 84 H HA 0.258 4.837 4.556 0.037 0.000 0.266 84 H C -0.171 175.063 175.328 -0.156 0.000 0.964 84 H CA 0.349 56.244 56.048 -0.255 0.000 1.180 84 H CB 0.485 30.252 29.762 0.008 0.000 1.408 84 H HN 0.466 nan 8.280 nan 0.000 0.563 85 Q N 0.762 120.515 119.800 -0.078 0.000 2.426 85 Q HA 0.195 4.558 4.340 0.039 0.000 0.278 85 Q C -1.688 174.254 176.000 -0.097 0.000 1.007 85 Q CA -0.986 54.792 55.803 -0.043 0.000 0.850 85 Q CB 1.926 30.671 28.738 0.011 0.000 1.427 85 Q HN 0.302 nan 8.270 nan 0.000 0.391 86 D N 1.140 121.504 120.400 -0.061 0.000 2.385 86 D HA 0.176 4.840 4.640 0.039 0.000 0.254 86 D C 0.501 176.792 176.300 -0.016 0.000 1.053 86 D CA -0.708 53.246 54.000 -0.077 0.000 0.992 86 D CB 0.838 41.592 40.800 -0.077 0.000 1.145 86 D HN 0.461 nan 8.370 nan 0.000 0.523 87 L N 0.003 121.200 121.223 -0.043 0.000 2.217 87 L HA 0.014 4.378 4.340 0.039 0.000 0.211 87 L C 2.007 178.943 176.870 0.110 0.000 1.107 87 L CA 1.513 56.379 54.840 0.042 0.000 0.783 87 L CB -0.615 41.423 42.059 -0.035 0.000 0.919 87 L HN 0.567 nan 8.230 nan 0.000 0.442 88 K N 0.101 120.530 120.400 0.049 0.000 2.026 88 K HA -0.276 4.067 4.320 0.039 0.000 0.208 88 K C 2.260 178.907 176.600 0.078 0.000 1.048 88 K CA 1.924 58.247 56.287 0.060 0.000 0.929 88 K CB -0.091 32.425 32.500 0.027 0.000 0.713 88 K HN 0.338 nan 8.250 nan 0.000 0.439 89 K N -0.204 120.244 120.400 0.080 0.000 2.057 89 K HA -0.177 4.166 4.320 0.039 0.000 0.207 89 K C 2.058 178.739 176.600 0.135 0.000 1.049 89 K CA 1.477 57.818 56.287 0.089 0.000 0.931 89 K CB -0.360 32.189 32.500 0.081 0.000 0.714 89 K HN 0.108 nan 8.250 nan 0.000 0.440 90 F N 1.093 121.059 119.950 0.026 0.000 2.234 90 F HA -0.066 4.493 4.527 0.053 0.000 0.299 90 F C 1.925 177.766 175.800 0.069 0.000 1.087 90 F CA 1.365 59.397 58.000 0.053 0.000 1.340 90 F CB -0.021 39.017 39.000 0.064 0.000 1.031 90 F HN 0.037 nan 8.300 nan 0.000 0.500 91 M N -0.374 119.243 119.600 0.028 0.000 2.123 91 M HA -0.163 4.341 4.480 0.039 0.000 0.263 91 M C 1.744 178.001 176.300 -0.072 0.000 1.069 91 M CA 1.503 56.776 55.300 -0.045 0.000 1.133 91 M CB -0.488 32.150 32.600 0.063 0.000 1.356 91 M HN -0.028 nan 8.290 nan 0.000 0.415 92 D N 0.871 121.261 120.400 -0.017 0.000 2.123 92 D HA -0.136 4.528 4.640 0.039 0.000 0.196 92 D C 1.790 178.064 176.300 -0.044 0.000 0.992 92 D CA 1.681 55.673 54.000 -0.014 0.000 0.833 92 D CB -0.234 40.576 40.800 0.017 0.000 0.954 92 D HN 0.340 nan 8.370 nan 0.000 0.455 93 A N -0.193 122.588 122.820 -0.066 0.000 2.168 93 A HA -0.004 4.340 4.320 0.039 0.000 0.215 93 A C 2.003 179.501 177.584 -0.144 0.000 1.152 93 A CA 0.888 52.880 52.037 -0.074 0.000 0.716 93 A CB 0.061 19.043 19.000 -0.030 0.000 0.794 93 A HN 0.087 nan 8.150 nan 0.000 0.465 94 S N -1.022 114.533 115.700 -0.241 0.000 2.568 94 S HA 0.413 4.906 4.470 0.039 0.000 0.232 94 S C 1.634 176.148 174.600 -0.144 0.000 0.975 94 S CA 0.290 58.331 58.200 -0.264 0.000 0.949 94 S CB 0.353 63.256 63.200 -0.494 0.000 0.829 94 S HN 0.687 nan 8.310 nan 0.000 0.479 95 A N 1.079 123.841 122.820 -0.097 0.000 1.968 95 A HA 0.057 4.400 4.320 0.039 0.000 0.217 95 A C 1.790 179.343 177.584 -0.050 0.000 1.169 95 A CA 1.015 53.015 52.037 -0.062 0.000 0.638 95 A CB -0.354 18.621 19.000 -0.042 0.000 0.812 95 A HN 0.413 nan 8.150 nan 0.000 0.446 96 L N 0.032 121.226 121.223 -0.049 0.000 2.093 96 L HA -0.099 4.264 4.340 0.039 0.000 0.208 96 L C 2.639 179.484 176.870 -0.042 0.000 1.085 96 L CA 2.448 57.264 54.840 -0.041 0.000 0.755 96 L CB -0.590 41.447 42.059 -0.037 0.000 0.904 96 L HN 0.631 nan 8.230 nan 0.000 0.435 97 T N -4.768 109.755 114.554 -0.050 0.000 2.971 97 T HA 0.511 4.884 4.350 0.039 0.000 0.252 97 T C 0.954 175.629 174.700 -0.042 0.000 1.022 97 T CA 0.182 62.255 62.100 -0.045 0.000 0.980 97 T CB 0.161 68.999 68.868 -0.049 0.000 1.044 97 T HN 0.395 nan 8.240 nan 0.000 0.501 98 G N 1.946 110.714 108.800 -0.053 0.000 2.757 98 G HA2 -0.126 3.857 3.960 0.039 0.000 0.686 98 G HA3 -0.126 3.857 3.960 0.039 0.000 0.686 98 G C -0.398 174.478 174.900 -0.041 0.000 1.452 98 G CA -0.630 44.444 45.100 -0.044 0.000 0.922 98 G HN 0.690 nan 8.290 nan 0.000 0.588 99 I N 2.736 123.292 120.570 -0.024 0.000 2.826 99 I HA 0.056 4.250 4.170 0.039 0.000 0.295 99 I C -1.320 174.829 176.117 0.053 0.000 1.213 99 I CA -0.871 60.452 61.300 0.038 0.000 1.436 99 I CB 0.312 38.412 38.000 0.167 0.000 1.348 99 I HN 0.277 nan 8.210 nan 0.000 0.570 100 P HA -0.062 nan 4.420 nan 0.000 0.266 100 P C 0.539 177.865 177.300 0.043 0.000 1.195 100 P CA -0.254 62.864 63.100 0.030 0.000 0.768 100 P CB 0.623 32.334 31.700 0.017 0.000 0.838 101 L N 6.506 127.757 121.223 0.046 0.000 2.043 101 L HA -0.110 4.253 4.340 0.039 0.000 0.212 101 L C -0.971 175.921 176.870 0.036 0.000 1.075 101 L CA 2.517 57.402 54.840 0.076 0.000 0.752 101 L CB -1.941 40.166 42.059 0.080 0.000 0.891 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 P HA -0.148 nan 4.420 nan 0.000 0.218 102 P C 1.808 179.061 177.300 -0.078 0.000 1.149 102 P CA 1.000 64.064 63.100 -0.061 0.000 0.817 102 P CB -0.047 31.615 31.700 -0.063 0.000 0.785 103 L N -0.962 120.210 121.223 -0.085 0.000 2.131 103 L HA -0.023 4.341 4.340 0.039 0.000 0.206 103 L C 2.119 178.860 176.870 -0.215 0.000 1.087 103 L CA 1.472 56.179 54.840 -0.222 0.000 0.767 103 L CB -1.075 40.872 42.059 -0.187 0.000 0.917 103 L HN -0.148 nan 8.230 nan 0.000 0.441 104 I N -0.355 120.230 120.570 0.024 0.000 2.163 104 I HA -0.353 3.841 4.170 0.039 0.000 0.243 104 I C 2.564 178.812 176.117 0.218 0.000 1.085 104 I CA 1.669 63.087 61.300 0.197 0.000 1.347 104 I CB -0.384 37.789 38.000 0.289 0.000 1.044 104 I HN 0.280 nan 8.210 nan 0.000 0.408 105 K N 0.407 120.905 120.400 0.163 0.000 2.032 105 K HA -0.238 4.106 4.320 0.039 0.000 0.209 105 K C 2.380 179.114 176.600 0.223 0.000 1.048 105 K CA 1.921 58.303 56.287 0.158 0.000 0.927 105 K CB -0.154 32.252 32.500 -0.157 0.000 0.712 105 K HN 0.170 nan 8.250 nan 0.000 0.441 106 S N -0.523 115.222 115.700 0.074 0.000 2.356 106 S HA -0.167 4.327 4.470 0.039 0.000 0.223 106 S C 1.926 176.669 174.600 0.239 0.000 1.032 106 S CA 1.099 59.358 58.200 0.098 0.000 1.005 106 S CB -0.381 62.789 63.200 -0.051 0.000 0.867 106 S HN 0.378 nan 8.310 nan 0.000 0.449 107 Y N 1.123 121.494 120.300 0.118 0.000 2.181 107 Y HA 0.001 4.571 4.550 0.033 0.000 0.288 107 Y C 2.315 178.262 175.900 0.078 0.000 1.146 107 Y CA 0.565 58.713 58.100 0.079 0.000 1.164 107 Y CB -1.263 37.241 38.460 0.074 0.000 0.982 107 Y HN 0.290 nan 8.280 nan 0.000 0.515 108 L N -0.785 120.609 121.223 0.284 0.000 2.042 108 L HA -0.227 4.136 4.340 0.039 0.000 0.210 108 L C 2.258 179.200 176.870 0.120 0.000 1.076 108 L CA 1.576 56.522 54.840 0.176 0.000 0.749 108 L CB -1.240 40.897 42.059 0.130 0.000 0.893 108 L HN 0.164 nan 8.230 nan 0.000 0.432 109 F N 0.119 120.025 119.950 -0.073 0.000 2.134 109 F HA -0.237 4.312 4.527 0.037 0.000 0.299 109 F C 2.468 178.126 175.800 -0.237 0.000 1.097 109 F CA 1.940 59.650 58.000 -0.484 0.000 1.264 109 F CB -0.329 38.413 39.000 -0.430 0.000 1.001 109 F HN 0.234 nan 8.300 nan 0.000 0.479 110 Q N 0.026 119.801 119.800 -0.042 0.000 2.123 110 Q HA -0.130 4.233 4.340 0.039 0.000 0.199 110 Q C 2.331 178.260 176.000 -0.118 0.000 0.966 110 Q CA 1.677 57.414 55.803 -0.110 0.000 0.845 110 Q CB -0.251 28.514 28.738 0.045 0.000 0.907 110 Q HN 0.458 nan 8.270 nan 0.000 0.439 111 L N 0.241 121.427 121.223 -0.062 0.000 2.093 111 L HA -0.191 4.173 4.340 0.039 0.000 0.208 111 L C 2.223 179.030 176.870 -0.106 0.000 1.085 111 L CA 0.867 55.669 54.840 -0.063 0.000 0.755 111 L CB -0.372 41.671 42.059 -0.027 0.000 0.904 111 L HN 0.244 nan 8.230 nan 0.000 0.435 112 L N -0.729 120.407 121.223 -0.145 0.000 2.083 112 L HA -0.238 4.126 4.340 0.039 0.000 0.209 112 L C 2.705 179.430 176.870 -0.242 0.000 1.083 112 L CA 1.264 56.003 54.840 -0.168 0.000 0.752 112 L CB -0.440 41.513 42.059 -0.177 0.000 0.899 112 L HN 0.334 nan 8.230 nan 0.000 0.433 113 Q N -0.496 119.102 119.800 -0.336 0.000 2.084 113 Q HA -0.143 4.221 4.340 0.039 0.000 0.202 113 Q C 2.346 178.127 176.000 -0.365 0.000 0.978 113 Q CA 1.420 57.036 55.803 -0.311 0.000 0.844 113 Q CB -0.421 28.146 28.738 -0.285 0.000 0.898 113 Q HN 0.609 nan 8.270 nan 0.000 0.426 114 G N 0.990 109.596 108.800 -0.324 0.000 2.418 114 G HA2 -0.219 3.765 3.960 0.039 0.000 0.217 114 G HA3 -0.219 3.765 3.960 0.039 0.000 0.217 114 G C 1.411 176.097 174.900 -0.357 0.000 1.158 114 G CA 0.489 45.348 45.100 -0.401 0.000 0.771 114 G HN 0.157 nan 8.290 nan 0.000 0.545 115 L N 0.587 121.656 121.223 -0.257 0.000 2.046 115 L HA -0.081 4.282 4.340 0.039 0.000 0.208 115 L C 3.437 180.034 176.870 -0.454 0.000 1.077 115 L CA 1.119 55.730 54.840 -0.382 0.000 0.747 115 L CB -0.522 41.378 42.059 -0.265 0.000 0.896 115 L HN 0.332 nan 8.230 nan 0.000 0.432 116 A N -0.143 122.534 122.820 -0.238 0.000 1.933 116 A HA -0.272 4.072 4.320 0.039 0.000 0.218 116 A C 2.147 179.678 177.584 -0.089 0.000 1.175 116 A CA 1.520 53.492 52.037 -0.108 0.000 0.628 116 A CB -0.769 18.186 19.000 -0.075 0.000 0.814 116 A HN 0.408 nan 8.150 nan 0.000 0.444 117 F N 0.562 120.329 119.950 -0.304 0.000 2.051 117 F HA -0.244 4.306 4.527 0.038 0.000 0.296 117 F C 2.473 178.218 175.800 -0.091 0.000 1.122 117 F CA 1.939 59.798 58.000 -0.235 0.000 1.201 117 F CB -0.786 37.908 39.000 -0.510 0.000 0.978 117 F HN 0.291 nan 8.300 nan 0.000 0.472 118 C N 0.209 119.309 119.300 -0.333 0.000 2.446 118 C HA -0.163 4.321 4.460 0.039 0.000 0.277 118 C C 2.636 177.622 174.990 -0.007 0.000 1.275 118 C CA 1.371 60.194 59.018 -0.324 0.000 1.727 118 C CB -1.887 25.500 27.740 -0.589 0.000 2.010 118 C HN 0.567 nan 8.230 nan 0.000 0.486 119 H N 1.032 120.095 119.070 -0.012 0.000 2.422 119 H HA -0.138 4.442 4.556 0.039 0.000 0.298 119 H C 2.445 177.743 175.328 -0.049 0.000 1.098 119 H CA 1.488 57.554 56.048 0.029 0.000 1.315 119 H CB -0.028 29.770 29.762 0.060 0.000 1.382 119 H HN 0.620 nan 8.280 nan 0.000 0.523 120 S N 0.235 115.922 115.700 -0.022 0.000 2.453 120 S HA -0.143 4.351 4.470 0.039 0.000 0.231 120 S C 1.240 175.648 174.600 -0.319 0.000 1.005 120 S CA 0.961 59.060 58.200 -0.168 0.000 0.949 120 S CB -0.245 62.815 63.200 -0.233 0.000 0.774 120 S HN 0.528 nan 8.310 nan 0.000 0.510 121 H N 1.269 120.209 119.070 -0.217 0.000 2.524 121 H HA 0.442 5.021 4.556 0.039 0.000 0.280 121 H C 0.336 175.623 175.328 -0.067 0.000 1.018 121 H CA -0.037 55.904 56.048 -0.177 0.000 1.165 121 H CB 0.054 29.641 29.762 -0.293 0.000 1.411 121 H HN 0.326 nan 8.280 nan 0.000 0.569 122 R N -1.023 119.515 120.500 0.063 0.000 3.776 122 R HA -0.118 4.246 4.340 0.039 0.000 0.312 122 R C -1.082 175.295 176.300 0.128 0.000 1.181 122 R CA 0.438 56.584 56.100 0.078 0.000 0.836 122 R CB -2.387 27.937 30.300 0.040 0.000 1.324 122 R HN 0.044 nan 8.270 nan 0.000 0.501 123 V N 2.371 122.403 119.914 0.197 0.000 2.398 123 V HA 0.448 4.591 4.120 0.039 0.000 0.286 123 V C 0.686 177.066 176.094 0.477 0.000 1.026 123 V CA -0.665 61.795 62.300 0.266 0.000 0.868 123 V CB 1.613 33.581 31.823 0.241 0.000 0.982 123 V HN 0.130 nan 8.190 nan 0.000 0.443 124 L N 3.150 124.580 121.223 0.344 0.000 2.352 124 L HA 0.560 4.924 4.340 0.039 0.000 0.269 124 L C 1.277 178.125 176.870 -0.037 0.000 1.034 124 L CA -0.805 54.217 54.840 0.303 0.000 0.806 124 L CB 1.021 43.181 42.059 0.167 0.000 1.244 124 L HN 0.642 nan 8.230 nan 0.000 0.447 125 H N 1.522 120.296 119.070 -0.492 0.000 2.287 125 H HA 0.041 4.622 4.556 0.042 0.000 0.309 125 H C 1.346 176.508 175.328 -0.277 0.000 1.059 125 H CA 1.440 57.006 56.048 -0.804 0.000 1.357 125 H CB 0.607 29.776 29.762 -0.989 0.000 1.409 125 H HN 0.670 nan 8.280 nan 0.000 0.515 126 R N 0.058 120.587 120.500 0.048 0.000 3.603 126 R HA -0.175 4.189 4.340 0.039 0.000 0.479 126 R C -0.754 175.590 176.300 0.072 0.000 0.745 126 R CA 1.441 57.552 56.100 0.018 0.000 1.476 126 R CB -1.555 28.720 30.300 -0.041 0.000 2.147 126 R HN 0.474 nan 8.270 nan 0.000 0.447 127 D N 0.563 121.133 120.400 0.283 0.000 2.952 127 D HA 0.286 4.949 4.640 0.039 0.000 0.373 127 D C -0.217 176.096 176.300 0.021 0.000 1.360 127 D CA -0.232 53.876 54.000 0.179 0.000 0.788 127 D CB 0.181 41.063 40.800 0.137 0.000 1.192 127 D HN 0.199 nan 8.370 nan 0.000 0.462 128 L N 1.759 122.864 121.223 -0.196 0.000 2.453 128 L HA 0.249 4.612 4.340 0.039 0.000 0.272 128 L C 0.626 177.307 176.870 -0.316 0.000 1.182 128 L CA 0.471 55.068 54.840 -0.405 0.000 0.858 128 L CB 0.390 42.261 42.059 -0.313 0.000 1.120 128 L HN 0.185 nan 8.230 nan 0.000 0.474 129 K N 1.979 122.122 120.400 -0.428 0.000 2.610 129 K HA 0.318 4.661 4.320 0.039 0.000 0.278 129 K C -2.932 173.413 176.600 -0.425 0.000 0.964 129 K CA -1.500 54.415 56.287 -0.619 0.000 0.859 129 K CB 1.460 33.776 32.500 -0.306 0.000 1.434 129 K HN -0.036 nan 8.250 nan 0.000 0.410 130 P HA -0.195 nan 4.420 nan 0.000 0.216 130 P C 0.998 178.212 177.300 -0.144 0.000 1.150 130 P CA 1.509 64.491 63.100 -0.197 0.000 0.843 130 P CB 0.198 31.848 31.700 -0.083 0.000 0.787 131 Q N -0.882 118.837 119.800 -0.134 0.000 2.226 131 Q HA -0.154 4.209 4.340 0.039 0.000 0.204 131 Q C 0.932 176.858 176.000 -0.123 0.000 0.975 131 Q CA 1.412 57.150 55.803 -0.109 0.000 0.866 131 Q CB -0.552 28.129 28.738 -0.096 0.000 0.915 131 Q HN 0.442 nan 8.270 nan 0.000 0.440 132 N N -0.644 117.968 118.700 -0.147 0.000 2.238 132 N HA 0.099 4.862 4.740 0.039 0.000 0.222 132 N C -0.692 174.727 175.510 -0.152 0.000 1.133 132 N CA 0.027 52.997 53.050 -0.133 0.000 0.854 132 N CB 0.208 38.651 38.487 -0.073 0.000 1.041 132 N HN 0.036 nan 8.380 nan 0.000 0.510 133 L N 1.022 122.143 121.223 -0.170 0.000 2.280 133 L HA 0.490 4.854 4.340 0.039 0.000 0.287 133 L C -0.586 176.166 176.870 -0.196 0.000 1.023 133 L CA -0.678 54.054 54.840 -0.180 0.000 0.819 133 L CB 1.194 43.137 42.059 -0.193 0.000 1.212 133 L HN 0.024 nan 8.230 nan 0.000 0.420 134 L N 5.265 126.368 121.223 -0.201 0.000 2.346 134 L HA 0.654 5.017 4.340 0.039 0.000 0.274 134 L C -0.179 176.545 176.870 -0.243 0.000 1.007 134 L CA -0.752 53.961 54.840 -0.211 0.000 0.818 134 L CB 2.236 44.175 42.059 -0.200 0.000 1.284 134 L HN 0.550 nan 8.230 nan 0.000 0.424 135 I N -0.183 120.238 120.570 -0.249 0.000 2.693 135 I HA 0.663 4.856 4.170 0.039 0.000 0.303 135 I C -0.897 175.127 176.117 -0.155 0.000 1.025 135 I CA -0.625 60.514 61.300 -0.267 0.000 1.086 135 I CB 2.069 39.826 38.000 -0.405 0.000 1.268 135 I HN 0.641 nan 8.210 nan 0.000 0.440 136 N N 0.983 119.620 118.700 -0.105 0.000 2.653 136 N HA 0.354 5.118 4.740 0.039 0.000 0.294 136 N C 0.532 176.010 175.510 -0.053 0.000 1.305 136 N CA -0.185 52.834 53.050 -0.052 0.000 0.827 136 N CB 0.781 39.260 38.487 -0.013 0.000 1.415 136 N HN 0.733 nan 8.380 nan 0.000 0.546 137 T N -3.162 111.363 114.554 -0.048 0.000 2.962 137 T HA -0.066 4.308 4.350 0.039 0.000 0.270 137 T C 0.577 175.264 174.700 -0.021 0.000 1.088 137 T CA 0.844 62.916 62.100 -0.046 0.000 1.127 137 T CB -0.376 68.457 68.868 -0.059 0.000 0.883 137 T HN 0.591 nan 8.240 nan 0.000 0.493 138 E N 1.503 121.697 120.200 -0.011 0.000 2.511 138 E HA 0.209 4.582 4.350 0.039 0.000 0.196 138 E C 1.672 178.279 176.600 0.011 0.000 1.066 138 E CA 0.507 56.907 56.400 -0.000 0.000 0.871 138 E CB -0.606 29.094 29.700 0.001 0.000 0.863 138 E HN 0.734 nan 8.360 nan 0.000 0.520 139 G N 1.100 109.914 108.800 0.023 0.000 2.159 139 G HA2 -0.289 3.695 3.960 0.039 0.000 0.256 139 G HA3 -0.289 3.695 3.960 0.039 0.000 0.256 139 G C 0.480 175.466 174.900 0.143 0.000 0.977 139 G CA 0.166 45.304 45.100 0.063 0.000 0.652 139 G HN 0.612 nan 8.290 nan 0.000 0.531 140 A N -0.519 122.351 122.820 0.083 0.000 2.304 140 A HA 0.827 5.171 4.320 0.039 0.000 0.271 140 A C 0.128 177.719 177.584 0.010 0.000 1.091 140 A CA 0.255 52.330 52.037 0.065 0.000 0.812 140 A CB 0.910 19.912 19.000 0.003 0.000 1.056 140 A HN 1.440 nan 8.150 nan 0.000 0.489 141 I N 0.051 120.594 120.570 -0.046 0.000 2.647 141 I HA 0.547 4.741 4.170 0.039 0.000 0.295 141 I C -0.910 175.129 176.117 -0.130 0.000 1.078 141 I CA -0.603 60.559 61.300 -0.229 0.000 1.048 141 I CB 1.833 39.528 38.000 -0.507 0.000 1.239 141 I HN 0.698 nan 8.210 nan 0.000 0.421 142 K N 6.806 127.122 120.400 -0.141 0.000 2.426 142 K HA 0.536 4.880 4.320 0.039 0.000 0.251 142 K C -1.639 174.924 176.600 -0.062 0.000 0.941 142 K CA -0.802 55.440 56.287 -0.076 0.000 0.808 142 K CB 2.551 35.013 32.500 -0.062 0.000 1.265 142 K HN 0.411 nan 8.250 nan 0.000 0.432 143 L N 2.233 123.464 121.223 0.013 0.000 2.290 143 L HA 0.385 4.749 4.340 0.039 0.000 0.284 143 L C 0.155 177.096 176.870 0.119 0.000 1.078 143 L CA -0.186 54.710 54.840 0.093 0.000 0.815 143 L CB 1.258 43.495 42.059 0.298 0.000 1.162 143 L HN 0.693 nan 8.230 nan 0.000 0.435 144 A N 1.706 124.552 122.820 0.043 0.000 2.282 144 A HA 0.539 4.882 4.320 0.039 0.000 0.319 144 A C 0.283 177.919 177.584 0.086 0.000 1.121 144 A CA -0.410 51.589 52.037 -0.062 0.000 0.836 144 A CB 0.421 19.306 19.000 -0.191 0.000 1.146 144 A HN 0.859 nan 8.150 nan 0.000 0.494 145 D N -1.359 118.977 120.400 -0.107 0.000 3.012 145 D HA -0.171 4.492 4.640 0.039 0.000 0.222 145 D C -0.362 175.894 176.300 -0.072 0.000 1.167 145 D CA 1.160 55.156 54.000 -0.006 0.000 0.854 145 D CB -1.787 39.047 40.800 0.056 0.000 1.107 145 D HN 0.447 nan 8.370 nan 0.000 0.421 146 F N 0.714 120.652 119.950 -0.021 0.000 2.608 146 F HA 0.305 4.855 4.527 0.039 0.000 0.380 146 F C 1.962 177.709 175.800 -0.089 0.000 1.083 146 F CA 2.188 60.141 58.000 -0.078 0.000 1.266 146 F CB 0.606 39.678 39.000 0.121 0.000 1.076 146 F HN 0.201 nan 8.300 nan 0.000 0.574 147 G N 4.129 112.864 108.800 -0.109 0.000 2.234 147 G HA2 -0.321 3.662 3.960 0.039 0.000 0.260 147 G HA3 -0.321 3.662 3.960 0.039 0.000 0.260 147 G C 1.075 175.920 174.900 -0.091 0.000 0.987 147 G CA 0.424 45.529 45.100 0.008 0.000 0.625 147 G HN 0.641 nan 8.290 nan 0.000 0.532 148 L N 0.209 121.373 121.223 -0.098 0.000 2.201 148 L HA 0.103 4.467 4.340 0.039 0.000 0.212 148 L C 3.267 180.092 176.870 -0.075 0.000 1.105 148 L CA 1.534 56.318 54.840 -0.094 0.000 0.775 148 L CB -0.724 41.403 42.059 0.112 0.000 0.913 148 L HN 0.428 nan 8.230 nan 0.000 0.440 149 A N 0.768 123.595 122.820 0.013 0.000 1.902 149 A HA -0.257 4.087 4.320 0.039 0.000 0.217 149 A C 2.432 180.037 177.584 0.035 0.000 1.181 149 A CA 1.884 53.986 52.037 0.108 0.000 0.623 149 A CB -0.543 18.496 19.000 0.066 0.000 0.818 149 A HN 0.377 nan 8.150 nan 0.000 0.443 150 R N -0.343 120.139 120.500 -0.029 0.000 2.148 150 R HA -0.012 4.352 4.340 0.039 0.000 0.227 150 R C 2.053 178.257 176.300 -0.160 0.000 1.103 150 R CA 1.431 57.505 56.100 -0.043 0.000 0.983 150 R CB -0.370 29.918 30.300 -0.021 0.000 0.874 150 R HN 0.409 nan 8.270 nan 0.000 0.451 151 A N -0.606 122.004 122.820 -0.351 0.000 1.970 151 A HA 0.015 4.358 4.320 0.039 0.000 0.216 151 A C 1.090 178.216 177.584 -0.764 0.000 1.170 151 A CA 0.877 52.485 52.037 -0.716 0.000 0.645 151 A CB -0.041 18.243 19.000 -1.193 0.000 0.816 151 A HN 0.423 nan 8.150 nan 0.000 0.447 152 F N -1.757 118.122 119.950 -0.118 0.000 2.880 152 F HA 0.425 4.975 4.527 0.038 0.000 0.346 152 F C 1.121 176.965 175.800 0.074 0.000 1.054 152 F CA -0.298 57.642 58.000 -0.100 0.000 1.151 152 F CB -0.092 38.673 39.000 -0.392 0.000 1.066 152 F HN 0.283 nan 8.300 nan 0.000 0.566 153 G N 2.126 111.072 108.800 0.243 0.000 3.414 153 G HA2 -0.134 3.850 3.960 0.039 0.000 0.504 153 G HA3 -0.134 3.850 3.960 0.039 0.000 0.504 153 G C -0.426 174.609 174.900 0.225 0.000 0.936 153 G CA -0.487 44.736 45.100 0.204 0.000 0.748 153 G HN 0.117 nan 8.290 nan 0.000 0.408 154 V N 5.416 125.435 119.914 0.175 0.000 2.506 154 V HA 0.199 4.343 4.120 0.039 0.000 0.296 154 V C -0.130 175.997 176.094 0.055 0.000 1.004 154 V CA 0.111 62.468 62.300 0.095 0.000 1.150 154 V CB 0.137 31.987 31.823 0.045 0.000 0.911 154 V HN 0.834 nan 8.190 nan 0.000 0.476 155 P HA 0.370 nan 4.420 nan 0.000 0.280 155 P C 0.839 178.133 177.300 -0.011 0.000 1.272 155 P CA -0.516 62.593 63.100 0.014 0.000 0.819 155 P CB 1.625 33.330 31.700 0.009 0.000 1.122 156 V N -0.411 119.501 119.914 -0.003 0.000 2.407 156 V HA -0.033 4.111 4.120 0.039 0.000 0.245 156 V C 1.164 177.244 176.094 -0.025 0.000 1.041 156 V CA 1.500 63.793 62.300 -0.012 0.000 1.040 156 V CB -0.684 31.138 31.823 -0.001 0.000 0.671 156 V HN 0.537 nan 8.190 nan 0.000 0.455 157 R N 0.181 120.669 120.500 -0.020 0.000 2.807 157 R HA 0.491 4.854 4.340 0.039 0.000 0.276 157 R C -0.075 176.194 176.300 -0.051 0.000 0.979 157 R CA -0.193 55.887 56.100 -0.033 0.000 0.928 157 R CB 1.020 31.320 30.300 -0.000 0.000 1.191 157 R HN 0.353 nan 8.270 nan 0.000 0.471 158 T N -1.868 112.639 114.554 -0.078 0.000 2.754 158 T HA 0.069 4.442 4.350 0.039 0.000 0.286 158 T C 1.661 176.302 174.700 -0.099 0.000 0.997 158 T CA -0.291 61.780 62.100 -0.049 0.000 0.982 158 T CB 0.202 69.050 68.868 -0.033 0.000 1.027 158 T HN 0.684 nan 8.240 nan 0.000 0.529 159 Y N 0.165 120.345 120.300 -0.199 0.000 2.181 159 Y HA -0.131 4.442 4.550 0.038 0.000 0.284 159 Y C 1.880 177.523 175.900 -0.428 0.000 1.179 159 Y CA 1.217 59.173 58.100 -0.240 0.000 1.179 159 Y CB -1.558 36.810 38.460 -0.153 0.000 0.973 159 Y HN 0.670 nan 8.280 nan 0.000 0.519 160 T N -2.799 111.112 114.554 -1.072 0.000 3.244 160 T HA 0.197 4.570 4.350 0.039 0.000 0.254 160 T C -0.024 174.343 174.700 -0.555 0.000 1.024 160 T CA 0.225 61.785 62.100 -0.901 0.000 0.920 160 T CB -0.636 67.725 68.868 -0.845 0.000 1.042 160 T HN 0.742 nan 8.240 nan 0.000 0.572 161 H N -0.925 118.032 119.070 -0.187 0.000 3.641 161 H HA -0.128 4.451 4.556 0.038 0.000 0.193 161 H C -0.205 175.058 175.328 -0.109 0.000 1.013 161 H CA 0.949 56.929 56.048 -0.114 0.000 1.212 161 H CB -1.986 27.720 29.762 -0.093 0.000 1.089 161 H HN 0.564 nan 8.280 nan 0.000 0.339 162 E N 1.529 121.674 120.200 -0.092 0.000 2.414 162 E HA 0.312 4.685 4.350 0.039 0.000 0.263 162 E C 0.336 176.892 176.600 -0.073 0.000 1.000 162 E CA -0.051 56.299 56.400 -0.084 0.000 0.914 162 E CB 1.087 30.718 29.700 -0.116 0.000 0.948 162 E HN 0.062 nan 8.360 nan 0.000 0.444 163 V N 4.125 123.997 119.914 -0.069 0.000 2.508 163 V HA 0.011 4.154 4.120 0.039 0.000 0.281 163 V C 0.156 176.186 176.094 -0.106 0.000 1.041 163 V CA -0.469 61.788 62.300 -0.072 0.000 1.016 163 V CB 0.937 32.723 31.823 -0.061 0.000 0.984 163 V HN 0.427 nan 8.190 nan 0.000 0.478 164 V N 5.232 125.089 119.914 -0.095 0.000 2.572 164 V HA 0.110 4.254 4.120 0.039 0.000 0.291 164 V C 0.866 176.881 176.094 -0.131 0.000 1.039 164 V CA -0.324 61.909 62.300 -0.111 0.000 1.055 164 V CB 1.096 32.863 31.823 -0.092 0.000 0.969 164 V HN 1.036 nan 8.190 nan 0.000 0.482 165 T N 5.512 119.957 114.554 -0.183 0.000 2.940 165 T HA 0.266 4.639 4.350 0.039 0.000 0.309 165 T C 0.996 175.636 174.700 -0.101 0.000 1.056 165 T CA -0.340 61.594 62.100 -0.277 0.000 1.137 165 T CB 0.572 69.236 68.868 -0.340 0.000 0.976 165 T HN 0.457 nan 8.240 nan 0.000 0.547 166 L N 0.369 121.562 121.223 -0.049 0.000 2.607 166 L HA 0.171 4.534 4.340 0.039 0.000 0.228 166 L C 1.658 178.633 176.870 0.174 0.000 1.123 166 L CA -0.199 54.684 54.840 0.072 0.000 0.890 166 L CB -0.198 41.906 42.059 0.074 0.000 1.103 166 L HN 0.694 nan 8.230 nan 0.000 0.468 167 W N 0.031 121.231 121.300 -0.167 0.000 2.350 167 W HA -0.169 4.482 4.660 -0.014 0.000 0.289 167 W C 1.551 177.773 176.519 -0.495 0.000 1.215 167 W CA 0.598 57.686 57.345 -0.429 0.000 1.236 167 W CB -0.926 28.072 29.460 -0.770 0.000 1.130 167 W HN 0.221 nan 8.180 nan 0.000 0.541 168 Y N -0.979 119.542 120.300 0.369 0.000 2.584 168 Y HA 0.294 4.856 4.550 0.021 0.000 0.254 168 Y C 1.119 177.245 175.900 0.377 0.000 1.177 168 Y CA -0.822 57.491 58.100 0.354 0.000 1.216 168 Y CB -0.520 38.069 38.460 0.215 0.000 1.172 168 Y HN -0.327 nan 8.280 nan 0.000 0.529 169 R N 1.954 122.646 120.500 0.320 0.000 2.347 169 R HA 0.522 4.886 4.340 0.039 0.000 0.304 169 R C 0.230 176.486 176.300 -0.073 0.000 1.072 169 R CA -0.176 56.002 56.100 0.130 0.000 0.980 169 R CB 0.403 30.722 30.300 0.033 0.000 0.986 169 R HN 0.263 nan 8.270 nan 0.000 0.448 170 A N 6.377 129.012 122.820 -0.308 0.000 2.425 170 A HA 0.211 4.555 4.320 0.039 0.000 0.242 170 A C -1.577 175.626 177.584 -0.634 0.000 1.077 170 A CA -1.262 50.191 52.037 -0.973 0.000 0.781 170 A CB 0.152 18.848 19.000 -0.507 0.000 1.020 170 A HN 0.726 nan 8.150 nan 0.000 0.494 171 P HA -0.184 nan 4.420 nan 0.000 0.218 171 P C 1.056 178.454 177.300 0.164 0.000 1.149 171 P CA 1.495 64.498 63.100 -0.161 0.000 0.817 171 P CB 0.028 31.785 31.700 0.095 0.000 0.785 172 E N 0.602 120.945 120.200 0.238 0.000 2.204 172 E HA -0.136 4.237 4.350 0.039 0.000 0.195 172 E C 2.084 178.807 176.600 0.205 0.000 0.990 172 E CA 0.964 57.593 56.400 0.382 0.000 0.821 172 E CB -1.114 28.845 29.700 0.432 0.000 0.750 172 E HN 0.306 nan 8.360 nan 0.000 0.477 173 I N 0.927 121.541 120.570 0.073 0.000 2.233 173 I HA -0.211 3.982 4.170 0.039 0.000 0.243 173 I C 2.649 178.794 176.117 0.048 0.000 1.093 173 I CA 0.736 62.062 61.300 0.044 0.000 1.380 173 I CB -0.271 37.641 38.000 -0.146 0.000 1.067 173 I HN 0.012 nan 8.210 nan 0.000 0.413 174 L N 0.355 121.580 121.223 0.003 0.000 2.187 174 L HA -0.192 4.172 4.340 0.039 0.000 0.213 174 L C 2.153 179.057 176.870 0.056 0.000 1.100 174 L CA 1.188 56.026 54.840 -0.003 0.000 0.765 174 L CB -0.370 41.648 42.059 -0.068 0.000 0.904 174 L HN 0.293 nan 8.230 nan 0.000 0.437 175 L N -0.705 120.588 121.223 0.116 0.000 2.592 175 L HA 0.192 4.556 4.340 0.039 0.000 0.227 175 L C 1.268 178.210 176.870 0.120 0.000 1.127 175 L CA 0.468 55.402 54.840 0.156 0.000 0.884 175 L CB -0.101 42.059 42.059 0.168 0.000 1.065 175 L HN 0.453 nan 8.230 nan 0.000 0.457 176 G N -0.309 108.557 108.800 0.110 0.000 2.131 176 G HA2 -0.277 3.706 3.960 0.039 0.000 0.223 176 G HA3 -0.277 3.706 3.960 0.039 0.000 0.223 176 G C 0.228 175.180 174.900 0.087 0.000 0.990 176 G CA -0.057 45.097 45.100 0.090 0.000 0.671 176 G HN 0.326 nan 8.290 nan 0.000 0.521 177 C N 0.519 119.899 119.300 0.133 0.000 2.648 177 C HA 0.567 5.051 4.460 0.039 0.000 0.419 177 C C 1.979 176.989 174.990 0.035 0.000 1.352 177 C CA 0.551 59.643 59.018 0.122 0.000 1.816 177 C CB 0.328 28.192 27.740 0.207 0.000 2.598 177 C HN 0.527 nan 8.230 nan 0.000 0.598 178 K N 2.557 122.844 120.400 -0.189 0.000 2.314 178 K HA 0.081 4.424 4.320 0.039 0.000 0.198 178 K C -0.595 175.386 176.600 -1.031 0.000 1.045 178 K CA 0.881 56.799 56.287 -0.615 0.000 0.988 178 K CB 0.122 32.148 32.500 -0.789 0.000 0.783 178 K HN 0.762 nan 8.250 nan 0.000 0.484 179 Y N 0.733 120.889 120.300 -0.240 0.000 2.721 179 Y HA 0.226 4.800 4.550 0.040 0.000 0.328 179 Y C -0.746 175.107 175.900 -0.079 0.000 1.003 179 Y CA -1.180 56.786 58.100 -0.223 0.000 1.275 179 Y CB 0.054 38.460 38.460 -0.089 0.000 1.097 179 Y HN -0.079 nan 8.280 nan 0.000 0.514 180 Y N 0.966 121.339 120.300 0.122 0.000 2.346 180 Y HA 0.370 4.945 4.550 0.042 0.000 0.330 180 Y C 0.982 176.932 175.900 0.084 0.000 1.178 180 Y CA -0.755 57.398 58.100 0.088 0.000 1.331 180 Y CB 0.945 39.437 38.460 0.054 0.000 1.253 180 Y HN 0.488 nan 8.280 nan 0.000 0.529 181 S N -0.684 115.149 115.700 0.221 0.000 2.747 181 S HA 0.171 4.665 4.470 0.039 0.000 0.300 181 S C 1.099 175.720 174.600 0.035 0.000 1.121 181 S CA -0.186 58.077 58.200 0.105 0.000 0.995 181 S CB 1.229 64.477 63.200 0.080 0.000 1.113 181 S HN 0.803 nan 8.310 nan 0.000 0.547 182 T N -1.796 112.690 114.554 -0.114 0.000 2.946 182 T HA -0.071 4.303 4.350 0.039 0.000 0.271 182 T C 1.864 176.464 174.700 -0.167 0.000 1.104 182 T CA 1.159 63.012 62.100 -0.411 0.000 1.114 182 T CB -1.020 67.257 68.868 -0.986 0.000 0.867 182 T HN 0.953 nan 8.240 nan 0.000 0.513 183 A N 1.781 124.593 122.820 -0.013 0.000 2.019 183 A HA 0.068 4.412 4.320 0.039 0.000 0.219 183 A C 2.687 180.362 177.584 0.153 0.000 1.164 183 A CA 1.618 53.708 52.037 0.087 0.000 0.644 183 A CB -1.076 17.976 19.000 0.087 0.000 0.805 183 A HN 0.867 nan 8.150 nan 0.000 0.449 184 V N -1.846 118.141 119.914 0.121 0.000 2.490 184 V HA -0.219 3.924 4.120 0.039 0.000 0.250 184 V C 1.684 177.905 176.094 0.212 0.000 1.061 184 V CA 2.396 64.776 62.300 0.134 0.000 1.064 184 V CB -0.834 31.009 31.823 0.033 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.663 121.191 120.400 0.214 0.000 2.144 185 D HA -0.070 4.594 4.640 0.039 0.000 0.200 185 D C 2.236 178.693 176.300 0.262 0.000 0.978 185 D CA 1.468 55.622 54.000 0.256 0.000 0.833 185 D CB -0.147 40.891 40.800 0.397 0.000 0.961 185 D HN 0.417 nan 8.370 nan 0.000 0.470 186 I N 0.622 121.360 120.570 0.282 0.000 2.179 186 I HA -0.222 3.971 4.170 0.039 0.000 0.242 186 I C 2.381 178.640 176.117 0.236 0.000 1.088 186 I CA 0.744 62.184 61.300 0.234 0.000 1.357 186 I CB -1.103 37.028 38.000 0.218 0.000 1.051 186 I HN 0.276 nan 8.210 nan 0.000 0.409 187 W N 2.221 123.587 121.300 0.109 0.000 2.315 187 W HA -0.288 4.396 4.660 0.040 0.000 0.323 187 W C 2.617 179.231 176.519 0.157 0.000 1.233 187 W CA 2.273 59.688 57.345 0.117 0.000 1.267 187 W CB -0.544 28.975 29.460 0.098 0.000 1.160 187 W HN 0.119 nan 8.180 nan 0.000 0.474 188 S N 1.238 117.205 115.700 0.445 0.000 2.370 188 S HA -0.256 4.237 4.470 0.039 0.000 0.226 188 S C 1.707 176.408 174.600 0.168 0.000 1.033 188 S CA 1.725 60.133 58.200 0.346 0.000 1.011 188 S CB -0.971 62.386 63.200 0.263 0.000 0.852 188 S HN 0.277 nan 8.310 nan 0.000 0.457 189 L N 2.082 123.375 121.223 0.117 0.000 2.093 189 L HA 0.100 4.463 4.340 0.039 0.000 0.208 189 L C 2.269 179.199 176.870 0.100 0.000 1.085 189 L CA 1.788 56.673 54.840 0.076 0.000 0.755 189 L CB -1.348 40.753 42.059 0.070 0.000 0.904 189 L HN 0.300 nan 8.230 nan 0.000 0.435 190 G N -1.183 107.653 108.800 0.059 0.000 2.440 190 G HA2 -0.294 3.689 3.960 0.039 0.000 0.218 190 G HA3 -0.294 3.689 3.960 0.039 0.000 0.218 190 G C 1.625 176.497 174.900 -0.046 0.000 1.154 190 G CA 1.054 46.172 45.100 0.030 0.000 0.767 190 G HN 0.524 nan 8.290 nan 0.000 0.552 191 C N 0.257 119.496 119.300 -0.101 0.000 2.413 191 C HA 0.029 4.512 4.460 0.039 0.000 0.277 191 C C 2.827 177.881 174.990 0.107 0.000 1.265 191 C CA 0.535 59.525 59.018 -0.046 0.000 1.752 191 C CB -0.897 26.954 27.740 0.185 0.000 1.998 191 C HN 0.478 nan 8.230 nan 0.000 0.489 192 I N -0.485 120.187 120.570 0.170 0.000 2.406 192 I HA -0.115 4.078 4.170 0.039 0.000 0.249 192 I C 2.398 178.623 176.117 0.180 0.000 1.122 192 I CA 1.000 62.386 61.300 0.143 0.000 1.431 192 I CB -0.534 37.466 38.000 0.001 0.000 1.087 192 I HN 0.228 nan 8.210 nan 0.000 0.424 193 F N 2.558 122.506 119.950 -0.005 0.000 2.043 193 F HA -0.291 4.258 4.527 0.037 0.000 0.297 193 F C 2.524 178.292 175.800 -0.053 0.000 1.121 193 F CA 1.502 59.498 58.000 -0.007 0.000 1.199 193 F CB -0.950 38.029 39.000 -0.034 0.000 0.968 193 F HN 0.040 nan 8.300 nan 0.000 0.478 194 A N -0.166 122.526 122.820 -0.213 0.000 1.917 194 A HA -0.293 4.051 4.320 0.039 0.000 0.219 194 A C 2.291 179.738 177.584 -0.228 0.000 1.182 194 A CA 2.007 53.812 52.037 -0.387 0.000 0.633 194 A CB -1.152 17.580 19.000 -0.446 0.000 0.819 194 A HN 0.618 nan 8.150 nan 0.000 0.448 195 E N -0.745 119.395 120.200 -0.100 0.000 2.077 195 E HA -0.174 4.199 4.350 0.039 0.000 0.193 195 E C 2.079 178.685 176.600 0.009 0.000 0.989 195 E CA 1.315 57.696 56.400 -0.033 0.000 0.800 195 E CB -0.201 29.549 29.700 0.084 0.000 0.746 195 E HN 0.667 nan 8.360 nan 0.000 0.452 196 M N -0.019 119.626 119.600 0.073 0.000 2.159 196 M HA -0.160 4.344 4.480 0.039 0.000 0.263 196 M C 2.260 178.595 176.300 0.059 0.000 1.063 196 M CA 1.012 56.381 55.300 0.115 0.000 1.110 196 M CB 0.012 32.749 32.600 0.227 0.000 1.374 196 M HN 0.102 nan 8.290 nan 0.000 0.411 197 V N 0.017 119.928 119.914 -0.005 0.000 2.323 197 V HA -0.193 3.950 4.120 0.039 0.000 0.244 197 V C 2.529 178.573 176.094 -0.083 0.000 1.041 197 V CA 2.285 64.551 62.300 -0.056 0.000 1.025 197 V CB -0.995 30.713 31.823 -0.191 0.000 0.656 197 V HN 0.615 nan 8.190 nan 0.000 0.451 198 T N -2.735 111.745 114.554 -0.123 0.000 3.067 198 T HA 0.019 4.393 4.350 0.039 0.000 0.257 198 T C 1.089 175.735 174.700 -0.091 0.000 1.105 198 T CA 0.310 62.335 62.100 -0.125 0.000 1.104 198 T CB -0.123 68.637 68.868 -0.180 0.000 0.925 198 T HN 0.517 nan 8.240 nan 0.000 0.498 199 R N -0.224 120.238 120.500 -0.064 0.000 3.878 199 R HA -0.128 4.236 4.340 0.039 0.000 0.330 199 R C 0.019 176.288 176.300 -0.053 0.000 1.186 199 R CA 0.649 56.724 56.100 -0.041 0.000 0.885 199 R CB -2.092 28.185 30.300 -0.039 0.000 1.377 199 R HN 0.475 nan 8.270 nan 0.000 0.523 200 R N 0.107 120.557 120.500 -0.085 0.000 2.673 200 R HA 0.617 4.980 4.340 0.039 0.000 0.281 200 R C -0.673 175.537 176.300 -0.150 0.000 0.991 200 R CA -0.052 55.980 56.100 -0.113 0.000 0.896 200 R CB 1.710 31.920 30.300 -0.149 0.000 1.201 200 R HN 0.192 nan 8.270 nan 0.000 0.457 201 A N 3.051 125.767 122.820 -0.173 0.000 2.531 201 A HA -0.005 4.339 4.320 0.039 0.000 0.236 201 A C 0.902 178.248 177.584 -0.397 0.000 1.062 201 A CA -0.128 51.761 52.037 -0.247 0.000 0.760 201 A CB 0.261 18.995 19.000 -0.443 0.000 0.995 201 A HN 0.749 nan 8.150 nan 0.000 0.501 202 L N 1.761 122.707 121.223 -0.462 0.000 2.005 202 L HA 0.127 4.491 4.340 0.039 0.000 0.207 202 L C 0.152 176.531 176.870 -0.818 0.000 1.072 202 L CA 1.911 56.293 54.840 -0.763 0.000 0.744 202 L CB -0.335 41.090 42.059 -1.056 0.000 0.895 202 L HN 0.611 nan 8.230 nan 0.000 0.433 203 F N 0.802 120.539 119.950 -0.354 0.000 2.660 203 F HA 0.398 4.953 4.527 0.047 0.000 0.352 203 F C -2.110 173.316 175.800 -0.623 0.000 1.257 203 F CA -2.859 54.929 58.000 -0.354 0.000 1.200 203 F CB 0.221 39.122 39.000 -0.166 0.000 1.473 203 F HN 0.008 nan 8.300 nan 0.000 0.561 204 P HA 0.143 nan 4.420 nan 0.000 0.220 204 P C 0.670 177.591 177.300 -0.633 0.000 1.806 204 P CA 0.184 62.298 63.100 -1.643 0.000 0.976 204 P CB 0.252 31.013 31.700 -1.564 0.000 1.952 205 G N 2.123 110.795 108.800 -0.213 0.000 2.432 205 G HA2 0.111 4.094 3.960 0.039 0.000 0.239 205 G HA3 0.111 4.094 3.960 0.039 0.000 0.239 205 G C 0.494 175.528 174.900 0.224 0.000 1.291 205 G CA -0.310 44.810 45.100 0.033 0.000 0.863 205 G HN 0.351 nan 8.290 nan 0.000 0.560 206 D N -1.397 119.068 120.400 0.108 0.000 2.479 206 D HA 0.148 4.812 4.640 0.039 0.000 0.218 206 D C 0.633 176.957 176.300 0.040 0.000 1.177 206 D CA 0.274 54.343 54.000 0.116 0.000 0.830 206 D CB 0.167 41.028 40.800 0.102 0.000 1.014 206 D HN 0.505 nan 8.370 nan 0.000 0.503 207 S N -1.616 114.086 115.700 0.003 0.000 2.611 207 S HA 0.280 4.774 4.470 0.039 0.000 0.268 207 S C 0.479 175.033 174.600 -0.075 0.000 1.156 207 S CA -0.788 57.391 58.200 -0.035 0.000 0.817 207 S CB 1.443 64.613 63.200 -0.051 0.000 1.122 207 S HN -0.138 nan 8.310 nan 0.000 0.466 208 E N -0.211 119.934 120.200 -0.091 0.000 2.110 208 E HA -0.105 4.268 4.350 0.039 0.000 0.193 208 E C 1.488 177.942 176.600 -0.242 0.000 0.988 208 E CA 1.342 57.665 56.400 -0.127 0.000 0.804 208 E CB -0.241 29.403 29.700 -0.093 0.000 0.745 208 E HN 0.533 nan 8.360 nan 0.000 0.458 209 I N 1.426 121.819 120.570 -0.295 0.000 2.353 209 I HA -0.189 4.005 4.170 0.039 0.000 0.248 209 I C 1.855 177.605 176.117 -0.611 0.000 1.119 209 I CA 1.301 62.260 61.300 -0.568 0.000 1.417 209 I CB -0.078 37.604 38.000 -0.530 0.000 1.078 209 I HN -0.033 nan 8.210 nan 0.000 0.421 210 D N -0.612 119.599 120.400 -0.315 0.000 2.117 210 D HA -0.271 4.392 4.640 0.039 0.000 0.197 210 D C 2.147 178.323 176.300 -0.207 0.000 0.987 210 D CA 1.179 55.060 54.000 -0.200 0.000 0.829 210 D CB 0.000 40.742 40.800 -0.097 0.000 0.961 210 D HN 0.277 nan 8.370 nan 0.000 0.460 211 Q N -0.442 119.240 119.800 -0.197 0.000 2.050 211 Q HA -0.096 4.268 4.340 0.039 0.000 0.202 211 Q C 1.921 177.732 176.000 -0.315 0.000 0.980 211 Q CA 1.076 56.773 55.803 -0.176 0.000 0.840 211 Q CB -0.552 28.128 28.738 -0.096 0.000 0.898 211 Q HN 0.283 nan 8.270 nan 0.000 0.424 212 L N -0.490 120.467 121.223 -0.443 0.000 2.046 212 L HA -0.098 4.266 4.340 0.039 0.000 0.208 212 L C 2.015 178.397 176.870 -0.813 0.000 1.077 212 L CA 1.666 56.078 54.840 -0.713 0.000 0.747 212 L CB -1.087 40.460 42.059 -0.853 0.000 0.896 212 L HN 0.290 nan 8.230 nan 0.000 0.432 213 F N -0.207 119.319 119.950 -0.708 0.000 2.325 213 F HA -0.047 4.503 4.527 0.038 0.000 0.299 213 F C 2.587 178.023 175.800 -0.607 0.000 1.090 213 F CA 0.529 58.159 58.000 -0.618 0.000 1.392 213 F CB -0.916 37.903 39.000 -0.302 0.000 1.053 213 F HN 0.130 nan 8.300 nan 0.000 0.521 214 R N 0.210 120.549 120.500 -0.267 0.000 2.075 214 R HA -0.104 4.260 4.340 0.039 0.000 0.232 214 R C 2.258 178.394 176.300 -0.273 0.000 1.126 214 R CA 1.351 57.315 56.100 -0.226 0.000 0.963 214 R CB -0.485 29.753 30.300 -0.103 0.000 0.858 214 R HN 0.222 nan 8.270 nan 0.000 0.435 215 I N 0.128 120.388 120.570 -0.515 0.000 2.163 215 I HA -0.300 3.894 4.170 0.039 0.000 0.243 215 I C 1.815 177.962 176.117 0.050 0.000 1.085 215 I CA 1.210 62.124 61.300 -0.642 0.000 1.347 215 I CB -0.321 37.399 38.000 -0.467 0.000 1.044 215 I HN 0.057 nan 8.210 nan 0.000 0.408 216 F N 1.282 121.200 119.950 -0.053 0.000 2.161 216 F HA -0.171 4.380 4.527 0.041 0.000 0.300 216 F C 2.663 178.438 175.800 -0.042 0.000 1.089 216 F CA 1.310 59.360 58.000 0.084 0.000 1.282 216 F CB -1.191 37.901 39.000 0.153 0.000 1.010 216 F HN 0.046 nan 8.300 nan 0.000 0.485 217 R N -0.929 119.430 120.500 -0.235 0.000 2.148 217 R HA -0.076 4.287 4.340 0.039 0.000 0.227 217 R C 1.986 178.254 176.300 -0.052 0.000 1.103 217 R CA 1.590 57.450 56.100 -0.399 0.000 0.983 217 R CB -0.488 29.383 30.300 -0.716 0.000 0.874 217 R HN 0.222 nan 8.270 nan 0.000 0.451 218 T N 0.570 115.163 114.554 0.064 0.000 2.953 218 T HA 0.121 4.495 4.350 0.039 0.000 0.247 218 T C 1.587 176.406 174.700 0.200 0.000 1.029 218 T CA 0.587 62.765 62.100 0.131 0.000 1.144 218 T CB 0.206 69.234 68.868 0.267 0.000 0.870 218 T HN 0.080 nan 8.240 nan 0.000 0.446 219 L N 0.582 121.974 121.223 0.282 0.000 2.607 219 L HA 0.384 4.748 4.340 0.039 0.000 0.228 219 L C 1.049 178.182 176.870 0.438 0.000 1.123 219 L CA -0.256 54.793 54.840 0.349 0.000 0.890 219 L CB -0.297 41.914 42.059 0.254 0.000 1.103 219 L HN 0.421 nan 8.230 nan 0.000 0.468 220 G N 0.261 109.290 108.800 0.382 0.000 2.785 220 G HA2 -0.192 3.792 3.960 0.039 0.000 0.686 220 G HA3 -0.192 3.792 3.960 0.039 0.000 0.686 220 G C -0.224 174.823 174.900 0.246 0.000 1.155 220 G CA -0.863 44.431 45.100 0.322 0.000 0.760 220 G HN -0.065 nan 8.290 nan 0.000 0.624 221 T N 5.072 119.678 114.554 0.086 0.000 2.831 221 T HA 0.407 4.780 4.350 0.039 0.000 0.291 221 T C -1.287 173.191 174.700 -0.369 0.000 0.981 221 T CA 0.447 62.335 62.100 -0.353 0.000 1.174 221 T CB 0.814 69.557 68.868 -0.209 0.000 0.929 221 T HN 0.621 nan 8.240 nan 0.000 0.532 222 P HA 0.285 nan 4.420 nan 0.000 0.275 222 P C -0.831 176.333 177.300 -0.227 0.000 1.227 222 P CA -0.384 62.403 63.100 -0.522 0.000 0.781 222 P CB 0.821 32.057 31.700 -0.772 0.000 0.906 223 D N 0.278 120.611 120.400 -0.111 0.000 2.714 223 D HA 0.157 4.821 4.640 0.039 0.000 0.278 223 D C 0.751 177.013 176.300 -0.063 0.000 1.102 223 D CA -0.601 53.347 54.000 -0.087 0.000 1.108 223 D CB 0.267 41.043 40.800 -0.041 0.000 1.444 223 D HN 0.097 nan 8.370 nan 0.000 0.568 224 E N -0.478 119.675 120.200 -0.079 0.000 2.265 224 E HA -0.039 4.335 4.350 0.039 0.000 0.196 224 E C 1.931 178.538 176.600 0.012 0.000 0.996 224 E CA 0.521 56.889 56.400 -0.053 0.000 0.832 224 E CB -0.066 29.590 29.700 -0.074 0.000 0.756 224 E HN 0.348 nan 8.360 nan 0.000 0.491 225 V N 1.143 121.070 119.914 0.022 0.000 2.255 225 V HA -0.200 3.943 4.120 0.039 0.000 0.243 225 V C 2.641 178.778 176.094 0.072 0.000 1.038 225 V CA 1.810 64.134 62.300 0.040 0.000 1.008 225 V CB -0.771 31.073 31.823 0.035 0.000 0.645 225 V HN 0.241 nan 8.190 nan 0.000 0.449 226 V N -4.158 115.817 119.914 0.103 0.000 2.719 226 V HA -0.023 4.121 4.120 0.039 0.000 0.252 226 V C 0.826 177.054 176.094 0.225 0.000 1.065 226 V CA 0.860 63.249 62.300 0.150 0.000 1.086 226 V CB -0.162 31.784 31.823 0.205 0.000 0.700 226 V HN 0.612 nan 8.190 nan 0.000 0.467 227 W N 2.188 123.485 121.300 -0.004 0.000 2.330 227 W HA 0.591 5.274 4.660 0.039 0.000 0.286 227 W C -3.317 173.178 176.519 -0.039 0.000 1.019 227 W CA -3.396 53.949 57.345 -0.001 0.000 1.485 227 W CB 0.767 30.223 29.460 -0.007 0.000 1.457 227 W HN 0.112 nan 8.180 nan 0.000 0.359 228 P HA 0.211 nan 4.420 nan 0.000 0.261 228 P C 0.886 178.220 177.300 0.057 0.000 1.183 228 P CA 2.424 65.588 63.100 0.107 0.000 0.761 228 P CB 0.669 32.430 31.700 0.102 0.000 0.785 229 G N 1.909 110.647 108.800 -0.103 0.000 2.194 229 G HA2 -0.296 3.688 3.960 0.039 0.000 0.236 229 G HA3 -0.296 3.688 3.960 0.039 0.000 0.236 229 G C 0.977 175.635 174.900 -0.402 0.000 0.987 229 G CA 0.110 45.106 45.100 -0.174 0.000 0.635 229 G HN 0.495 nan 8.290 nan 0.000 0.520 230 V N 1.904 121.429 119.914 -0.648 0.000 2.343 230 V HA -0.096 4.047 4.120 0.039 0.000 0.247 230 V C 3.046 178.608 176.094 -0.887 0.000 1.051 230 V CA 3.866 65.569 62.300 -0.995 0.000 1.036 230 V CB -0.500 30.663 31.823 -1.099 0.000 0.654 230 V HN 1.086 nan 8.190 nan 0.000 0.451 231 T N -3.374 110.643 114.554 -0.894 0.000 3.113 231 T HA -0.035 4.339 4.350 0.039 0.000 0.263 231 T C 1.462 175.864 174.700 -0.497 0.000 1.143 231 T CA 1.327 62.727 62.100 -1.167 0.000 1.090 231 T CB -0.155 68.303 68.868 -0.683 0.000 0.922 231 T HN 0.436 nan 8.240 nan 0.000 0.521 232 S N 0.504 116.000 115.700 -0.339 0.000 2.554 232 S HA 0.436 4.930 4.470 0.039 0.000 0.226 232 S C 0.459 174.995 174.600 -0.106 0.000 0.980 232 S CA -0.475 57.629 58.200 -0.160 0.000 0.939 232 S CB -0.168 62.957 63.200 -0.126 0.000 0.832 232 S HN 0.500 nan 8.310 nan 0.000 0.486 233 M N 1.874 121.393 119.600 -0.134 0.000 2.241 233 M HA 0.207 4.710 4.480 0.039 0.000 0.335 233 M C -1.666 174.651 176.300 0.028 0.000 1.122 233 M CA -2.053 53.214 55.300 -0.055 0.000 1.164 233 M CB 0.249 32.785 32.600 -0.108 0.000 1.459 233 M HN -0.140 nan 8.290 nan 0.000 0.461 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 0.094 177.426 177.300 0.054 0.000 1.157 234 P CA 1.499 64.622 63.100 0.039 0.000 0.880 234 P CB 0.147 31.868 31.700 0.036 0.000 0.791 235 D N -3.419 117.036 120.400 0.092 0.000 2.402 235 D HA 0.038 4.702 4.640 0.039 0.000 0.216 235 D C 0.146 176.544 176.300 0.163 0.000 1.128 235 D CA -0.288 53.777 54.000 0.108 0.000 0.833 235 D CB -0.455 40.416 40.800 0.119 0.000 0.971 235 D HN 0.220 nan 8.370 nan 0.000 0.503 236 Y N 2.305 122.612 120.300 0.011 0.000 2.425 236 Y HA 0.138 4.711 4.550 0.039 0.000 0.331 236 Y C -0.003 175.635 175.900 -0.436 0.000 1.157 236 Y CA -0.009 58.027 58.100 -0.107 0.000 1.372 236 Y CB 0.538 38.940 38.460 -0.096 0.000 1.253 236 Y HN -0.373 nan 8.280 nan 0.000 0.536 237 K N 7.852 127.126 120.400 -1.876 0.000 2.376 237 K HA 0.266 4.610 4.320 0.039 0.000 0.257 237 K C -2.291 173.445 176.600 -1.440 0.000 0.939 237 K CA -2.051 53.441 56.287 -1.325 0.000 0.809 237 K CB 1.594 33.486 32.500 -1.014 0.000 1.121 237 K HN 0.398 nan 8.250 nan 0.000 0.425 238 P HA -0.185 nan 4.420 nan 0.000 0.218 238 P C 0.924 178.060 177.300 -0.274 0.000 1.146 238 P CA 1.296 64.224 63.100 -0.285 0.000 0.813 238 P CB 0.274 31.912 31.700 -0.104 0.000 0.778 239 S N -2.818 112.695 115.700 -0.312 0.000 2.603 239 S HA 0.030 4.524 4.470 0.039 0.000 0.220 239 S C 0.556 175.126 174.600 -0.049 0.000 0.967 239 S CA -0.316 57.792 58.200 -0.155 0.000 0.920 239 S CB -1.078 62.061 63.200 -0.101 0.000 0.773 239 S HN -0.156 nan 8.310 nan 0.000 0.529 240 F N 3.662 123.524 119.950 -0.147 0.000 2.607 240 F HA 0.335 4.887 4.527 0.042 0.000 0.374 240 F C -1.937 173.704 175.800 -0.265 0.000 1.104 240 F CA -2.569 55.379 58.000 -0.088 0.000 1.296 240 F CB -0.715 38.291 39.000 0.010 0.000 1.085 240 F HN 0.074 nan 8.300 nan 0.000 0.584 241 P HA 0.091 nan 4.420 nan 0.000 0.269 241 P C -1.150 175.783 177.300 -0.613 0.000 1.215 241 P CA -0.212 62.470 63.100 -0.697 0.000 0.780 241 P CB 0.443 31.278 31.700 -1.442 0.000 0.898 242 K N 1.764 121.847 120.400 -0.529 0.000 2.419 242 K HA 0.252 4.596 4.320 0.039 0.000 0.244 242 K C -0.551 175.896 176.600 -0.254 0.000 1.045 242 K CA -0.318 55.804 56.287 -0.275 0.000 1.004 242 K CB 0.544 32.955 32.500 -0.149 0.000 1.376 242 K HN 0.443 nan 8.250 nan 0.000 0.460 243 W N 1.449 122.724 121.300 -0.042 0.000 2.237 243 W HA 0.430 5.117 4.660 0.046 0.000 0.335 243 W C 0.530 177.063 176.519 0.024 0.000 1.230 243 W CA -0.982 56.363 57.345 0.001 0.000 1.253 243 W CB 0.935 30.415 29.460 0.032 0.000 1.129 243 W HN 0.410 nan 8.180 nan 0.000 0.590 244 A N 2.652 125.637 122.820 0.275 0.000 2.293 244 A HA 0.482 4.826 4.320 0.039 0.000 0.302 244 A C 0.159 177.867 177.584 0.206 0.000 1.119 244 A CA -0.707 51.444 52.037 0.190 0.000 0.823 244 A CB 0.615 19.695 19.000 0.134 0.000 1.097 244 A HN 0.683 nan 8.150 nan 0.000 0.491 245 R N 0.807 121.421 120.500 0.190 0.000 2.643 245 R HA 0.179 4.542 4.340 0.039 0.000 0.270 245 R C -0.348 176.048 176.300 0.161 0.000 1.061 245 R CA 0.117 56.338 56.100 0.202 0.000 1.107 245 R CB 0.335 30.765 30.300 0.216 0.000 0.999 245 R HN 0.838 nan 8.270 nan 0.000 0.460 246 Q N 1.885 121.778 119.800 0.155 0.000 2.215 246 Q HA 0.197 4.561 4.340 0.039 0.000 0.256 246 Q C -0.839 175.259 176.000 0.162 0.000 0.972 246 Q CA -1.003 54.870 55.803 0.115 0.000 0.889 246 Q CB 1.256 30.028 28.738 0.056 0.000 1.281 246 Q HN 0.550 nan 8.270 nan 0.000 0.456 247 D N 0.482 120.959 120.400 0.128 0.000 2.423 247 D HA -0.009 4.654 4.640 0.039 0.000 0.238 247 D C 0.339 176.764 176.300 0.208 0.000 1.142 247 D CA 0.260 54.358 54.000 0.164 0.000 0.884 247 D CB 0.511 41.364 40.800 0.087 0.000 1.199 247 D HN 0.403 nan 8.370 nan 0.000 0.438 248 F N 0.713 120.633 119.950 -0.051 0.000 2.456 248 F HA -0.131 4.423 4.527 0.046 0.000 0.298 248 F C 2.599 178.340 175.800 -0.100 0.000 1.104 248 F CA 0.477 58.421 58.000 -0.093 0.000 1.435 248 F CB -0.588 38.344 39.000 -0.114 0.000 1.078 248 F HN 0.305 nan 8.300 nan 0.000 0.546 249 S N -0.156 115.601 115.700 0.095 0.000 2.383 249 S HA -0.280 4.213 4.470 0.039 0.000 0.229 249 S C 2.102 176.684 174.600 -0.030 0.000 1.030 249 S CA 1.489 59.700 58.200 0.019 0.000 1.002 249 S CB -0.585 62.630 63.200 0.025 0.000 0.829 249 S HN 0.484 nan 8.310 nan 0.000 0.467 250 K N 0.576 120.956 120.400 -0.034 0.000 2.243 250 K HA 0.118 4.461 4.320 0.039 0.000 0.201 250 K C 1.828 178.350 176.600 -0.131 0.000 1.051 250 K CA 0.814 57.062 56.287 -0.065 0.000 0.970 250 K CB -0.029 32.448 32.500 -0.040 0.000 0.755 250 K HN 0.352 nan 8.250 nan 0.000 0.465 251 V N 1.021 120.814 119.914 -0.201 0.000 2.346 251 V HA -0.111 4.033 4.120 0.039 0.000 0.244 251 V C 1.461 177.349 176.094 -0.342 0.000 1.037 251 V CA 1.400 63.500 62.300 -0.334 0.000 1.029 251 V CB 0.642 32.116 31.823 -0.582 0.000 0.663 251 V HN 0.332 nan 8.190 nan 0.000 0.454 252 V N -1.890 117.835 119.914 -0.316 0.000 2.727 252 V HA 0.455 4.598 4.120 0.039 0.000 0.336 252 V C -2.621 173.355 176.094 -0.197 0.000 1.228 252 V CA -1.976 60.147 62.300 -0.294 0.000 1.270 252 V CB -0.029 31.556 31.823 -0.396 0.000 1.486 252 V HN 0.293 nan 8.190 nan 0.000 0.638 253 P HA 0.304 nan 4.420 nan 0.000 0.269 253 P C -2.328 174.911 177.300 -0.101 0.000 1.209 253 P CA -0.981 62.059 63.100 -0.100 0.000 0.776 253 P CB 0.691 32.343 31.700 -0.080 0.000 0.876 254 P HA 0.192 nan 4.420 nan 0.000 0.257 254 P C -0.066 177.210 177.300 -0.041 0.000 1.737 254 P CA -0.592 62.478 63.100 -0.050 0.000 1.130 254 P CB 0.085 31.766 31.700 -0.032 0.000 1.572 255 L N 2.377 123.554 121.223 -0.077 0.000 2.525 255 L HA 0.046 4.409 4.340 0.039 0.000 0.278 255 L C 0.541 177.394 176.870 -0.029 0.000 1.218 255 L CA 0.482 55.279 54.840 -0.072 0.000 0.878 255 L CB -0.229 41.707 42.059 -0.206 0.000 1.127 255 L HN 0.084 nan 8.230 nan 0.000 0.492 256 D N 1.917 122.338 120.400 0.035 0.000 2.414 256 D HA 0.050 4.714 4.640 0.039 0.000 0.251 256 D C 0.731 177.052 176.300 0.035 0.000 1.252 256 D CA -0.178 53.854 54.000 0.053 0.000 0.999 256 D CB 0.406 41.268 40.800 0.103 0.000 1.093 256 D HN 0.594 nan 8.370 nan 0.000 0.515 257 E N -0.832 119.397 120.200 0.048 0.000 2.150 257 E HA -0.152 4.221 4.350 0.039 0.000 0.193 257 E C 1.139 177.775 176.600 0.059 0.000 0.985 257 E CA 1.245 57.667 56.400 0.037 0.000 0.814 257 E CB -0.139 29.583 29.700 0.037 0.000 0.752 257 E HN 0.428 nan 8.360 nan 0.000 0.466 258 D N -0.830 119.645 120.400 0.126 0.000 2.097 258 D HA -0.107 4.557 4.640 0.039 0.000 0.195 258 D C 1.860 178.155 176.300 -0.009 0.000 0.989 258 D CA 1.472 55.609 54.000 0.229 0.000 0.827 258 D CB -0.595 40.436 40.800 0.386 0.000 0.966 258 D HN 0.364 nan 8.370 nan 0.000 0.456 259 G N 0.596 109.262 108.800 -0.223 0.000 2.422 259 G HA2 -0.261 3.722 3.960 0.039 0.000 0.218 259 G HA3 -0.261 3.722 3.960 0.039 0.000 0.218 259 G C 1.818 176.477 174.900 -0.401 0.000 1.146 259 G CA 0.363 44.976 45.100 -0.811 0.000 0.769 259 G HN 0.198 nan 8.290 nan 0.000 0.547 260 R N 0.167 120.546 120.500 -0.202 0.000 2.075 260 R HA -0.006 4.358 4.340 0.039 0.000 0.232 260 R C 2.952 179.180 176.300 -0.120 0.000 1.126 260 R CA 1.295 57.342 56.100 -0.088 0.000 0.963 260 R CB -0.381 29.915 30.300 -0.006 0.000 0.858 260 R HN 0.389 nan 8.270 nan 0.000 0.435 261 S N 0.697 116.337 115.700 -0.101 0.000 2.359 261 S HA -0.132 4.362 4.470 0.039 0.000 0.224 261 S C 1.828 176.349 174.600 -0.133 0.000 1.035 261 S CA 1.157 59.322 58.200 -0.058 0.000 1.018 261 S CB -0.225 63.057 63.200 0.136 0.000 0.876 261 S HN 0.358 nan 8.310 nan 0.000 0.448 262 L N 0.509 121.518 121.223 -0.356 0.000 2.056 262 L HA -0.040 4.324 4.340 0.039 0.000 0.207 262 L C 2.453 179.197 176.870 -0.209 0.000 1.078 262 L CA 1.573 56.094 54.840 -0.532 0.000 0.749 262 L CB -0.447 41.088 42.059 -0.873 0.000 0.901 262 L HN 0.434 nan 8.230 nan 0.000 0.433 263 L N -0.479 120.674 121.223 -0.117 0.000 2.046 263 L HA -0.189 4.175 4.340 0.039 0.000 0.208 263 L C 2.545 179.389 176.870 -0.043 0.000 1.077 263 L CA 1.882 56.722 54.840 0.001 0.000 0.747 263 L CB -0.515 41.515 42.059 -0.049 0.000 0.896 263 L HN 0.139 nan 8.230 nan 0.000 0.432 264 S N -0.533 115.033 115.700 -0.222 0.000 2.374 264 S HA -0.270 4.223 4.470 0.039 0.000 0.227 264 S C 1.819 176.079 174.600 -0.568 0.000 1.037 264 S CA 1.753 59.629 58.200 -0.540 0.000 1.024 264 S CB -0.379 62.376 63.200 -0.742 0.000 0.861 264 S HN 0.619 nan 8.310 nan 0.000 0.456 265 Q N 0.024 119.572 119.800 -0.420 0.000 2.230 265 Q HA 0.118 4.482 4.340 0.039 0.000 0.202 265 Q C 1.945 177.831 176.000 -0.190 0.000 0.963 265 Q CA 0.806 56.370 55.803 -0.398 0.000 0.866 265 Q CB -0.239 28.460 28.738 -0.065 0.000 0.931 265 Q HN 0.570 nan 8.270 nan 0.000 0.452 266 M N -0.188 119.342 119.600 -0.118 0.000 2.506 266 M HA -0.009 4.495 4.480 0.039 0.000 0.260 266 M C 1.178 177.453 176.300 -0.043 0.000 1.104 266 M CA 0.918 56.207 55.300 -0.019 0.000 1.112 266 M CB 0.408 33.014 32.600 0.009 0.000 1.401 266 M HN 0.132 nan 8.290 nan 0.000 0.473 267 L N -1.308 119.826 121.223 -0.148 0.000 2.910 267 L HA 0.203 4.567 4.340 0.039 0.000 0.252 267 L C -0.078 176.802 176.870 0.017 0.000 1.195 267 L CA -0.345 54.372 54.840 -0.206 0.000 1.003 267 L CB -0.358 41.523 42.059 -0.297 0.000 1.328 267 L HN 0.202 nan 8.230 nan 0.000 0.540 268 H N -1.271 117.838 119.070 0.065 0.000 3.001 268 H HA -0.088 4.493 4.556 0.041 0.000 0.334 268 H C 0.557 175.904 175.328 0.032 0.000 1.034 268 H CA 0.046 56.116 56.048 0.037 0.000 1.420 268 H CB 0.897 30.671 29.762 0.019 0.000 1.405 268 H HN 0.028 nan 8.280 nan 0.000 0.593 269 Y N 0.837 121.229 120.300 0.152 0.000 2.097 269 Y HA -0.214 4.360 4.550 0.041 0.000 0.282 269 Y C 1.473 176.766 175.900 -1.011 0.000 1.152 269 Y CA 1.491 59.447 58.100 -0.240 0.000 1.136 269 Y CB -0.097 38.353 38.460 -0.015 0.000 0.975 269 Y HN 0.654 nan 8.280 nan 0.000 0.498 270 D N 0.781 120.786 120.400 -0.658 0.000 2.382 270 D HA 0.005 4.669 4.640 0.039 0.000 0.259 270 D C -1.910 174.160 176.300 -0.384 0.000 1.224 270 D CA -1.767 51.716 54.000 -0.863 0.000 0.894 270 D CB 1.212 41.808 40.800 -0.341 0.000 1.127 270 D HN 0.054 nan 8.370 nan 0.000 0.487 271 P HA -0.086 nan 4.420 nan 0.000 0.220 271 P C 0.828 178.127 177.300 -0.002 0.000 1.148 271 P CA 0.736 63.792 63.100 -0.073 0.000 0.803 271 P CB 0.312 32.019 31.700 0.012 0.000 0.782 272 N N -0.081 118.616 118.700 -0.005 0.000 2.396 272 N HA -0.063 4.701 4.740 0.039 0.000 0.180 272 N C 1.313 176.832 175.510 0.015 0.000 1.028 272 N CA 0.943 54.007 53.050 0.022 0.000 0.893 272 N CB -0.075 38.434 38.487 0.037 0.000 0.967 272 N HN 0.329 nan 8.380 nan 0.000 0.440 273 K N 0.468 120.859 120.400 -0.016 0.000 2.356 273 K HA 0.102 4.445 4.320 0.039 0.000 0.195 273 K C 0.847 177.512 176.600 0.107 0.000 1.037 273 K CA -0.197 56.077 56.287 -0.021 0.000 1.014 273 K CB 0.442 32.827 32.500 -0.192 0.000 0.815 273 K HN 0.011 nan 8.250 nan 0.000 0.507 274 R N 1.906 122.487 120.500 0.135 0.000 2.623 274 R HA 0.077 4.441 4.340 0.039 0.000 0.271 274 R C -0.058 176.343 176.300 0.170 0.000 1.043 274 R CA -0.028 56.194 56.100 0.204 0.000 1.083 274 R CB 0.270 30.669 30.300 0.166 0.000 0.974 274 R HN 0.107 nan 8.270 nan 0.000 0.436 275 I N 3.010 123.681 120.570 0.169 0.000 2.692 275 I HA -0.046 4.147 4.170 0.039 0.000 0.284 275 I C 0.313 176.514 176.117 0.140 0.000 1.159 275 I CA 0.343 61.732 61.300 0.148 0.000 1.423 275 I CB 0.814 38.899 38.000 0.141 0.000 1.380 275 I HN 0.807 nan 8.210 nan 0.000 0.580 276 S N 5.755 121.534 115.700 0.132 0.000 2.614 276 S HA 0.370 4.863 4.470 0.039 0.000 0.265 276 S C 1.050 175.739 174.600 0.149 0.000 1.303 276 S CA -0.175 58.108 58.200 0.139 0.000 1.000 276 S CB 1.611 64.880 63.200 0.115 0.000 0.935 276 S HN 0.814 nan 8.310 nan 0.000 0.551 277 A N 1.425 124.349 122.820 0.172 0.000 1.902 277 A HA -0.070 4.273 4.320 0.039 0.000 0.217 277 A C 2.189 179.818 177.584 0.074 0.000 1.181 277 A CA 1.776 53.882 52.037 0.114 0.000 0.623 277 A CB -0.967 18.078 19.000 0.075 0.000 0.818 277 A HN 0.929 nan 8.150 nan 0.000 0.443 278 K N -0.415 120.031 120.400 0.076 0.000 2.026 278 K HA -0.076 4.267 4.320 0.039 0.000 0.208 278 K C 2.137 178.791 176.600 0.089 0.000 1.048 278 K CA 1.283 57.605 56.287 0.057 0.000 0.929 278 K CB -0.317 32.214 32.500 0.053 0.000 0.713 278 K HN 0.393 nan 8.250 nan 0.000 0.439 279 A N 0.625 123.511 122.820 0.110 0.000 1.930 279 A HA -0.074 4.269 4.320 0.039 0.000 0.217 279 A C 2.254 179.955 177.584 0.194 0.000 1.175 279 A CA 1.748 53.867 52.037 0.136 0.000 0.627 279 A CB -0.723 18.354 19.000 0.129 0.000 0.815 279 A HN 0.434 nan 8.150 nan 0.000 0.443 280 A N -0.238 122.702 122.820 0.200 0.000 1.972 280 A HA -0.006 4.338 4.320 0.039 0.000 0.219 280 A C 2.079 179.899 177.584 0.394 0.000 1.169 280 A CA 1.335 53.544 52.037 0.287 0.000 0.635 280 A CB -0.558 18.577 19.000 0.225 0.000 0.810 280 A HN 0.474 nan 8.150 nan 0.000 0.446 281 L N -0.993 120.354 121.223 0.208 0.000 2.191 281 L HA -0.177 4.186 4.340 0.039 0.000 0.212 281 L C 2.719 179.785 176.870 0.327 0.000 1.103 281 L CA 0.989 55.914 54.840 0.142 0.000 0.769 281 L CB -0.303 41.740 42.059 -0.028 0.000 0.908 281 L HN 0.436 nan 8.230 nan 0.000 0.438 282 A N -2.320 120.671 122.820 0.285 0.000 2.251 282 A HA -0.054 4.289 4.320 0.039 0.000 0.209 282 A C 0.934 178.692 177.584 0.289 0.000 1.187 282 A CA -0.125 52.062 52.037 0.251 0.000 0.823 282 A CB -0.592 18.502 19.000 0.157 0.000 0.846 282 A HN 0.310 nan 8.150 nan 0.000 0.486 283 H N 0.799 120.056 119.070 0.311 0.000 2.848 283 H HA 0.099 4.679 4.556 0.041 0.000 0.341 283 H C -1.794 173.658 175.328 0.206 0.000 1.060 283 H CA -1.233 54.956 56.048 0.236 0.000 1.444 283 H CB 1.135 31.033 29.762 0.226 0.000 1.446 283 H HN 0.007 nan 8.280 nan 0.000 0.583 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.379 178.797 177.300 0.196 0.000 1.144 284 P CA 0.793 63.925 63.100 0.053 0.000 0.800 284 P CB -0.232 31.421 31.700 -0.079 0.000 0.772 285 F N -0.500 119.583 119.950 0.222 0.000 2.192 285 F HA -0.173 4.376 4.527 0.037 0.000 0.301 285 F C 1.391 176.985 175.800 -0.344 0.000 1.079 285 F CA 1.414 59.320 58.000 -0.157 0.000 1.303 285 F CB -0.622 38.092 39.000 -0.477 0.000 1.024 285 F HN -0.156 nan 8.300 nan 0.000 0.494 286 F N -0.223 119.761 119.950 0.056 0.000 2.693 286 F HA 0.098 4.647 4.527 0.037 0.000 0.303 286 F C 2.253 177.922 175.800 -0.218 0.000 1.097 286 F CA 0.104 57.994 58.000 -0.182 0.000 1.330 286 F CB -0.981 37.987 39.000 -0.053 0.000 1.067 286 F HN 0.051 nan 8.300 nan 0.000 0.565 287 Q N 1.590 121.387 119.800 -0.005 0.000 2.112 287 Q HA -0.231 4.132 4.340 0.039 0.000 0.206 287 Q C 0.751 176.701 176.000 -0.083 0.000 0.987 287 Q CA 2.261 58.048 55.803 -0.025 0.000 0.858 287 Q CB -0.259 28.470 28.738 -0.016 0.000 0.905 287 Q HN 0.496 nan 8.270 nan 0.000 0.420 288 D N -0.119 120.202 120.400 -0.132 0.000 2.463 288 D HA 0.057 4.721 4.640 0.039 0.000 0.224 288 D C 0.281 176.468 176.300 -0.188 0.000 1.174 288 D CA -0.376 53.539 54.000 -0.140 0.000 0.829 288 D CB -0.200 40.525 40.800 -0.125 0.000 0.993 288 D HN 0.012 nan 8.370 nan 0.000 0.497 289 V N 1.332 121.100 119.914 -0.243 0.000 2.763 289 V HA 0.350 4.494 4.120 0.039 0.000 0.306 289 V C 0.414 176.363 176.094 -0.241 0.000 1.059 289 V CA 0.907 63.029 62.300 -0.296 0.000 1.138 289 V CB 0.800 32.300 31.823 -0.539 0.000 0.940 289 V HN 0.633 nan 8.190 nan 0.000 0.489 290 T N 3.288 117.735 114.554 -0.178 0.000 2.804 290 T HA 0.485 4.858 4.350 0.039 0.000 0.290 290 T C -0.672 173.979 174.700 -0.081 0.000 1.099 290 T CA -0.887 61.145 62.100 -0.115 0.000 1.011 290 T CB 1.677 70.492 68.868 -0.089 0.000 1.291 290 T HN 0.687 nan 8.240 nan 0.000 0.523 291 K N 1.899 122.270 120.400 -0.049 0.000 2.540 291 K HA 0.442 4.786 4.320 0.039 0.000 0.218 291 K C -2.638 173.938 176.600 -0.041 0.000 1.017 291 K CA -1.639 54.631 56.287 -0.029 0.000 1.029 291 K CB 0.409 32.914 32.500 0.008 0.000 1.348 291 K HN 0.428 nan 8.250 nan 0.000 0.508 292 P HA -0.014 nan 4.420 nan 0.000 0.274 292 P C -0.641 176.632 177.300 -0.045 0.000 1.237 292 P CA -0.707 62.360 63.100 -0.054 0.000 0.793 292 P CB 0.869 32.528 31.700 -0.068 0.000 0.977 293 V N 1.893 121.799 119.914 -0.015 0.000 2.488 293 V HA 0.400 4.543 4.120 0.039 0.000 0.277 293 V C -2.115 173.998 176.094 0.030 0.000 1.046 293 V CA -1.602 60.701 62.300 0.004 0.000 0.986 293 V CB 0.175 32.007 31.823 0.015 0.000 0.989 293 V HN 0.498 nan 8.190 nan 0.000 0.475 294 P HA 0.224 nan 4.420 nan 0.000 0.276 294 P C -1.100 176.312 177.300 0.187 0.000 1.244 294 P CA -0.153 63.016 63.100 0.115 0.000 0.801 294 P CB 0.514 32.190 31.700 -0.040 0.000 1.006 295 H N 1.620 120.824 119.070 0.223 0.000 2.872 295 H HA 0.381 4.958 4.556 0.035 0.000 0.273 295 H C -0.746 174.731 175.328 0.248 0.000 1.205 295 H CA -0.151 56.003 56.048 0.176 0.000 1.342 295 H CB -0.757 29.086 29.762 0.135 0.000 1.469 295 H HN 0.194 nan 8.280 nan 0.000 0.487 296 L N 6.228 127.372 121.223 -0.132 0.000 2.296 296 L HA 0.481 4.844 4.340 0.039 0.000 0.286 296 L C -0.075 176.683 176.870 -0.188 0.000 1.023 296 L CA -0.686 54.109 54.840 -0.074 0.000 0.812 296 L CB 1.232 43.262 42.059 -0.048 0.000 1.223 296 L HN 0.623 nan 8.230 nan 0.000 0.421 297 R N 4.845 125.276 120.500 -0.115 0.000 2.265 297 R HA 0.622 4.986 4.340 0.039 0.000 0.328 297 R C -0.817 175.475 176.300 -0.012 0.000 0.969 297 R CA -0.493 55.559 56.100 -0.081 0.000 0.832 297 R CB 1.566 31.838 30.300 -0.047 0.000 1.139 297 R HN 0.515 nan 8.270 nan 0.000 0.457 298 L N 0.000 121.211 121.223 -0.020 0.000 2.949 298 L HA 0.000 4.364 4.340 0.039 0.000 0.249 298 L CA 0.000 54.848 54.840 0.014 0.000 0.813 298 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502