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 3a5r_1_B DATA FIRST_RESID 8 DATA SEQUENCE KLATVMAIGT ANPPNCYYQA DFPDFYFRVT NSDHLINLKQ KFKRLCENSR DATA SEQUENCE IEKRYLHVTE EILKENPNIA AYEATSLNVR HKMQVKGVAE LGKEAALKAI DATA SEQUENCE KEWGQPKSKI THLIVCCLAG VDMPGADYQL TKLLDLDPSV KRFMFYHLGC DATA SEQUENCE YAGGTVLRLA KDIAENNKGA RVLIVCSEMT TTCFRGPSET HLDSMIGQAI DATA SEQUENCE LGDGAAAVIV GADPDLTVER PIFELVSTAQ TIVPESHGAI EGHLLESGLS DATA SEQUENCE FHLYKTVPTL ISNNIKTCLS DAFTPLNISD WNSLFWIAHP GGPAILDQVT DATA SEQUENCE AKVGLEKEKL KVTRQVLKDY GNMSSATVFF IMDEMRKKSL ENGQATTGEG DATA SEQUENCE LEWGVLFGFG PGITVETVVL RSVPV 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.615 176.600 0.025 0.000 0.988 8 K CA 0.000 56.302 56.287 0.025 0.000 0.838 8 K CB 0.000 32.514 32.500 0.023 0.000 1.064 9 L N 2.047 123.288 121.223 0.030 0.000 2.436 9 L HA 0.428 4.768 4.340 -0.000 0.000 0.265 9 L C 0.833 177.720 176.870 0.027 0.000 1.168 9 L CA -0.497 54.362 54.840 0.031 0.000 0.815 9 L CB 0.730 42.816 42.059 0.045 0.000 1.109 9 L HN 0.652 nan 8.230 nan 0.000 0.462 10 A N 2.094 124.926 122.820 0.020 0.000 2.520 10 A HA 0.430 4.750 4.320 -0.000 0.000 0.245 10 A C 0.042 177.644 177.584 0.030 0.000 1.072 10 A CA 0.093 52.138 52.037 0.014 0.000 0.761 10 A CB -0.171 18.828 19.000 -0.001 0.000 1.004 10 A HN 0.706 nan 8.150 nan 0.000 0.499 11 T N 1.976 116.547 114.554 0.028 0.000 2.861 11 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 11 T C -0.345 174.376 174.700 0.035 0.000 1.003 11 T CA -0.496 61.631 62.100 0.046 0.000 0.977 11 T CB 1.521 70.413 68.868 0.039 0.000 0.996 11 T HN 0.420 nan 8.240 nan 0.000 0.448 12 V N 4.364 124.323 119.914 0.076 0.000 2.439 12 V HA 0.177 4.297 4.120 -0.000 0.000 0.271 12 V C 0.747 176.864 176.094 0.039 0.000 1.040 12 V CA 0.233 62.572 62.300 0.065 0.000 1.002 12 V CB 0.475 32.405 31.823 0.178 0.000 1.000 12 V HN 0.943 nan 8.190 nan 0.000 0.477 13 M N 3.734 123.330 119.600 -0.006 0.000 2.308 13 M HA 0.486 4.966 4.480 -0.000 0.000 0.269 13 M C 0.366 176.696 176.300 0.049 0.000 1.040 13 M CA 0.335 55.657 55.300 0.037 0.000 1.024 13 M CB 0.870 33.533 32.600 0.104 0.000 1.465 13 M HN 0.691 nan 8.290 nan 0.000 0.517 14 A N 1.052 123.865 122.820 -0.012 0.000 2.594 14 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 14 A C -1.535 176.020 177.584 -0.049 0.000 1.061 14 A CA -0.598 51.437 52.037 -0.004 0.000 0.689 14 A CB 1.381 20.396 19.000 0.024 0.000 1.280 14 A HN 0.220 nan 8.150 nan 0.000 0.406 15 I N 1.202 121.748 120.570 -0.039 0.000 2.534 15 I HA 0.625 4.795 4.170 -0.000 0.000 0.288 15 I C 0.340 176.394 176.117 -0.106 0.000 1.077 15 I CA -0.465 60.790 61.300 -0.075 0.000 1.051 15 I CB 2.594 40.589 38.000 -0.008 0.000 1.234 15 I HN 0.846 nan 8.210 nan 0.000 0.425 16 G N 2.905 111.610 108.800 -0.158 0.000 2.591 16 G HA2 0.755 4.715 3.960 -0.000 0.000 0.306 16 G HA3 0.755 4.715 3.960 -0.000 0.000 0.306 16 G C -0.852 173.887 174.900 -0.267 0.000 1.334 16 G CA -0.514 44.483 45.100 -0.171 0.000 0.981 16 G HN 0.554 nan 8.290 nan 0.000 0.491 17 T N -1.710 112.643 114.554 -0.335 0.000 2.906 17 T HA 0.878 5.228 4.350 -0.000 0.000 0.295 17 T C -0.390 174.145 174.700 -0.275 0.000 1.075 17 T CA -0.470 61.323 62.100 -0.511 0.000 1.005 17 T CB 2.195 70.323 68.868 -1.234 0.000 1.136 17 T HN 1.791 nan 8.240 nan 0.000 0.498 18 A N 1.671 124.404 122.820 -0.145 0.000 2.549 18 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 18 A C -1.272 176.364 177.584 0.086 0.000 1.061 18 A CA -1.076 50.945 52.037 -0.026 0.000 0.690 18 A CB 1.353 20.341 19.000 -0.020 0.000 1.287 18 A HN 0.935 nan 8.150 nan 0.000 0.402 19 N N 0.531 119.245 118.700 0.023 0.000 2.329 19 N HA 0.659 5.399 4.740 -0.000 0.000 0.282 19 N C -3.135 172.394 175.510 0.033 0.000 1.198 19 N CA -1.186 51.880 53.050 0.026 0.000 0.790 19 N CB 2.306 40.676 38.487 -0.196 0.000 1.579 19 N HN 0.380 nan 8.380 nan 0.000 0.475 20 P HA 0.110 nan 4.420 nan 0.000 0.269 20 P C -1.748 175.665 177.300 0.188 0.000 1.215 20 P CA -0.890 62.315 63.100 0.175 0.000 0.780 20 P CB 0.475 32.321 31.700 0.243 0.000 0.898 21 P HA -0.094 nan 4.420 nan 0.000 0.226 21 P C -0.410 176.976 177.300 0.144 0.000 1.153 21 P CA 1.083 64.263 63.100 0.134 0.000 0.777 21 P CB 0.199 31.948 31.700 0.082 0.000 0.794 22 N N 0.707 119.481 118.700 0.124 0.000 2.402 22 N HA 0.081 4.821 4.740 -0.000 0.000 0.252 22 N C -0.234 175.199 175.510 -0.128 0.000 1.118 22 N CA -0.014 53.014 53.050 -0.037 0.000 0.945 22 N CB 0.557 39.043 38.487 -0.002 0.000 1.147 22 N HN 0.082 nan 8.380 nan 0.000 0.495 23 C N 4.146 123.245 119.300 -0.335 0.000 2.369 23 C HA 0.432 4.892 4.460 -0.000 0.000 0.358 23 C C -0.689 173.824 174.990 -0.795 0.000 1.274 23 C CA -0.555 58.104 59.018 -0.599 0.000 1.935 23 C CB -1.242 26.156 27.740 -0.570 0.000 2.431 23 C HN 0.602 nan 8.230 nan 0.000 0.545 24 Y N 4.795 124.787 120.300 -0.513 0.000 2.338 24 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 24 Y C -0.243 175.445 175.900 -0.353 0.000 0.965 24 Y CA -0.368 57.547 58.100 -0.308 0.000 1.208 24 Y CB 0.505 38.877 38.460 -0.146 0.000 1.132 24 Y HN 0.652 nan 8.280 nan 0.000 0.469 25 Y N 2.103 122.404 120.300 0.001 0.000 2.402 25 Y HA 0.001 4.550 4.550 -0.000 0.000 0.333 25 Y C 1.658 177.615 175.900 0.095 0.000 1.076 25 Y CA -0.027 58.070 58.100 -0.005 0.000 1.299 25 Y CB 0.985 39.434 38.460 -0.019 0.000 1.197 25 Y HN 0.629 nan 8.280 nan 0.000 0.517 26 Q N 3.429 123.321 119.800 0.153 0.000 2.181 26 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 26 Q C 2.034 178.151 176.000 0.195 0.000 0.980 26 Q CA 1.897 57.782 55.803 0.136 0.000 0.862 26 Q CB -0.121 28.622 28.738 0.007 0.000 0.905 26 Q HN 0.887 nan 8.270 nan 0.000 0.429 27 A N 0.007 122.931 122.820 0.172 0.000 2.070 27 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 27 A C 1.208 178.896 177.584 0.172 0.000 1.159 27 A CA 1.694 53.811 52.037 0.133 0.000 0.656 27 A CB -0.163 18.888 19.000 0.085 0.000 0.800 27 A HN 0.398 nan 8.150 nan 0.000 0.453 28 D N -2.314 118.232 120.400 0.243 0.000 2.398 28 D HA 0.121 4.761 4.640 -0.000 0.000 0.210 28 D C 1.083 177.608 176.300 0.375 0.000 1.094 28 D CA -0.104 54.053 54.000 0.262 0.000 0.839 28 D CB -0.095 40.844 40.800 0.232 0.000 0.963 28 D HN 0.402 nan 8.370 nan 0.000 0.506 29 F N 1.982 122.103 119.950 0.284 0.000 2.146 29 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 29 F C -0.881 175.254 175.800 0.559 0.000 1.096 29 F CA 0.723 58.968 58.000 0.408 0.000 1.275 29 F CB -0.791 38.391 39.000 0.303 0.000 1.008 29 F HN -0.043 nan 8.300 nan 0.000 0.480 30 P HA -0.148 nan 4.420 nan 0.000 0.215 30 P C 1.096 178.629 177.300 0.388 0.000 1.153 30 P CA 1.884 65.334 63.100 0.582 0.000 0.853 30 P CB 0.006 31.914 31.700 0.347 0.000 0.788 31 D N -1.794 118.765 120.400 0.265 0.000 2.117 31 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 31 D C 1.688 178.093 176.300 0.175 0.000 0.982 31 D CA 0.870 54.985 54.000 0.192 0.000 0.828 31 D CB -0.919 39.977 40.800 0.160 0.000 0.967 31 D HN 0.110 nan 8.370 nan 0.000 0.464 32 F N 0.655 120.637 119.950 0.054 0.000 2.051 32 F HA -0.263 4.263 4.527 -0.000 0.000 0.296 32 F C 2.339 178.086 175.800 -0.089 0.000 1.122 32 F CA 1.217 59.209 58.000 -0.013 0.000 1.201 32 F CB -0.660 38.333 39.000 -0.011 0.000 0.978 32 F HN -0.072 nan 8.300 nan 0.000 0.472 33 Y N -0.068 119.994 120.300 -0.397 0.000 2.128 33 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 33 Y C 2.059 177.687 175.900 -0.452 0.000 1.154 33 Y CA 2.000 59.785 58.100 -0.525 0.000 1.149 33 Y CB -1.056 37.054 38.460 -0.583 0.000 0.976 33 Y HN 0.122 nan 8.280 nan 0.000 0.505 34 F N -0.039 119.677 119.950 -0.391 0.000 2.325 34 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 34 F C 2.673 178.272 175.800 -0.335 0.000 1.090 34 F CA 1.547 59.301 58.000 -0.409 0.000 1.392 34 F CB -0.461 38.410 39.000 -0.216 0.000 1.053 34 F HN -0.012 nan 8.300 nan 0.000 0.521 35 R N 0.495 120.887 120.500 -0.180 0.000 2.062 35 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 35 R C 2.187 178.320 176.300 -0.278 0.000 1.125 35 R CA 1.653 57.647 56.100 -0.176 0.000 0.966 35 R CB -0.389 29.838 30.300 -0.121 0.000 0.861 35 R HN 0.234 nan 8.270 nan 0.000 0.433 36 V N -0.919 118.727 119.914 -0.446 0.000 2.970 36 V HA -0.026 4.094 4.120 -0.000 0.000 0.260 36 V C 1.546 177.435 176.094 -0.341 0.000 1.100 36 V CA 1.749 63.798 62.300 -0.417 0.000 1.122 36 V CB -0.378 31.075 31.823 -0.616 0.000 0.721 36 V HN 0.494 nan 8.190 nan 0.000 0.483 37 T N -3.041 111.232 114.554 -0.468 0.000 3.092 37 T HA 0.213 4.563 4.350 -0.000 0.000 0.258 37 T C 0.658 175.137 174.700 -0.369 0.000 1.031 37 T CA 0.154 61.971 62.100 -0.472 0.000 0.925 37 T CB -0.710 67.665 68.868 -0.821 0.000 1.036 37 T HN 0.507 nan 8.240 nan 0.000 0.544 38 N N 1.338 119.873 118.700 -0.274 0.000 2.714 38 N HA -0.136 4.604 4.740 -0.000 0.000 0.252 38 N C -0.131 175.312 175.510 -0.112 0.000 1.014 38 N CA 0.926 53.898 53.050 -0.130 0.000 0.735 38 N CB -1.523 36.930 38.487 -0.057 0.000 0.924 38 N HN 0.532 nan 8.380 nan 0.000 0.540 39 S N -0.945 114.571 115.700 -0.306 0.000 2.663 39 S HA 0.106 4.576 4.470 -0.000 0.000 0.243 39 S C 0.898 175.381 174.600 -0.195 0.000 1.009 39 S CA -0.607 57.312 58.200 -0.470 0.000 0.988 39 S CB 0.785 63.489 63.200 -0.826 0.000 0.896 39 S HN 0.201 nan 8.310 nan 0.000 0.502 40 D N 2.324 122.714 120.400 -0.016 0.000 2.263 40 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 40 D C 1.503 177.836 176.300 0.055 0.000 0.971 40 D CA 1.128 55.182 54.000 0.089 0.000 0.867 40 D CB -0.095 40.755 40.800 0.083 0.000 0.929 40 D HN 0.776 nan 8.370 nan 0.000 0.492 41 H N -0.937 118.167 119.070 0.056 0.000 2.529 41 H HA 0.134 4.690 4.556 -0.000 0.000 0.277 41 H C 0.840 176.196 175.328 0.047 0.000 0.999 41 H CA 0.145 56.214 56.048 0.034 0.000 1.256 41 H CB -0.421 29.348 29.762 0.012 0.000 1.402 41 H HN 0.003 nan 8.280 nan 0.000 0.566 42 L N 1.997 123.100 121.223 -0.201 0.000 2.422 42 L HA 0.201 4.541 4.340 -0.000 0.000 0.256 42 L C 0.552 177.416 176.870 -0.011 0.000 1.202 42 L CA -0.312 54.490 54.840 -0.063 0.000 1.119 42 L CB 0.199 42.213 42.059 -0.074 0.000 1.383 42 L HN 0.339 nan 8.230 nan 0.000 0.411 43 I N 0.425 120.984 120.570 -0.018 0.000 2.226 43 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 43 I C 1.910 177.988 176.117 -0.064 0.000 1.100 43 I CA 1.150 62.421 61.300 -0.048 0.000 1.374 43 I CB -0.169 37.819 38.000 -0.019 0.000 1.057 43 I HN 0.642 nan 8.210 nan 0.000 0.413 44 N N 0.771 119.454 118.700 -0.028 0.000 2.188 44 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 44 N C 1.842 177.342 175.510 -0.017 0.000 1.018 44 N CA 1.087 54.125 53.050 -0.021 0.000 0.858 44 N CB -0.365 38.120 38.487 -0.003 0.000 0.989 44 N HN 0.221 nan 8.380 nan 0.000 0.426 45 L N 1.748 122.978 121.223 0.010 0.000 2.156 45 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 45 L C 2.168 179.030 176.870 -0.013 0.000 1.095 45 L CA 1.549 56.440 54.840 0.084 0.000 0.770 45 L CB -0.374 41.794 42.059 0.183 0.000 0.914 45 L HN 0.019 nan 8.230 nan 0.000 0.439 46 K N -1.111 119.080 120.400 -0.349 0.000 2.097 46 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 46 K C 2.197 178.587 176.600 -0.350 0.000 1.050 46 K CA 1.502 57.250 56.287 -0.899 0.000 0.938 46 K CB -0.115 31.860 32.500 -0.875 0.000 0.718 46 K HN 0.455 nan 8.250 nan 0.000 0.442 47 Q N 0.684 120.377 119.800 -0.179 0.000 2.084 47 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 47 Q C 1.679 177.654 176.000 -0.043 0.000 0.978 47 Q CA 1.591 57.340 55.803 -0.091 0.000 0.844 47 Q CB 0.143 28.844 28.738 -0.062 0.000 0.898 47 Q HN 0.250 nan 8.270 nan 0.000 0.426 48 K N -0.406 119.992 120.400 -0.005 0.000 2.057 48 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 48 K C 1.903 178.548 176.600 0.074 0.000 1.049 48 K CA 1.305 57.614 56.287 0.037 0.000 0.931 48 K CB -0.234 32.307 32.500 0.068 0.000 0.714 48 K HN 0.172 nan 8.250 nan 0.000 0.440 49 F N 2.331 122.279 119.950 -0.003 0.000 2.206 49 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 49 F C 2.277 178.097 175.800 0.033 0.000 1.090 49 F CA 1.338 59.382 58.000 0.072 0.000 1.323 49 F CB 0.010 39.172 39.000 0.270 0.000 1.028 49 F HN -0.168 nan 8.300 nan 0.000 0.492 50 K N 0.222 120.606 120.400 -0.026 0.000 2.063 50 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 50 K C 2.243 178.768 176.600 -0.126 0.000 1.048 50 K CA 1.587 57.830 56.287 -0.072 0.000 0.928 50 K CB -0.099 32.377 32.500 -0.039 0.000 0.713 50 K HN 0.234 nan 8.250 nan 0.000 0.442 51 R N 0.237 120.674 120.500 -0.105 0.000 2.115 51 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 51 R C 2.369 178.589 176.300 -0.133 0.000 1.100 51 R CA 0.909 56.952 56.100 -0.095 0.000 0.980 51 R CB -0.171 30.091 30.300 -0.063 0.000 0.875 51 R HN 0.207 nan 8.270 nan 0.000 0.445 52 L N -0.309 120.798 121.223 -0.194 0.000 2.093 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 52 L C 2.378 179.078 176.870 -0.284 0.000 1.085 52 L CA 0.982 55.686 54.840 -0.228 0.000 0.755 52 L CB -0.329 41.570 42.059 -0.266 0.000 0.904 52 L HN 0.330 nan 8.230 nan 0.000 0.435 53 C N -0.334 118.733 119.300 -0.388 0.000 2.466 53 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 53 C C 2.614 177.512 174.990 -0.154 0.000 1.288 53 C CA 0.439 59.277 59.018 -0.300 0.000 1.722 53 C CB -0.587 26.977 27.740 -0.294 0.000 2.017 53 C HN 0.496 nan 8.230 nan 0.000 0.488 54 E N 0.855 120.982 120.200 -0.122 0.000 2.152 54 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 54 E C 1.438 177.996 176.600 -0.070 0.000 0.983 54 E CA 0.765 57.121 56.400 -0.072 0.000 0.818 54 E CB -0.126 29.541 29.700 -0.056 0.000 0.758 54 E HN 0.608 nan 8.360 nan 0.000 0.467 55 N N 0.236 118.885 118.700 -0.084 0.000 2.412 55 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 55 N C 1.638 177.104 175.510 -0.073 0.000 1.101 55 N CA 0.601 53.609 53.050 -0.071 0.000 0.881 55 N CB 0.331 38.777 38.487 -0.069 0.000 0.969 55 N HN 0.081 nan 8.380 nan 0.000 0.459 56 S N 0.787 116.432 115.700 -0.092 0.000 2.447 56 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 56 S C 0.823 175.381 174.600 -0.070 0.000 1.006 56 S CA 0.212 58.358 58.200 -0.091 0.000 0.957 56 S CB 0.072 63.197 63.200 -0.125 0.000 0.773 56 S HN 0.095 nan 8.310 nan 0.000 0.507 57 R N -0.009 120.456 120.500 -0.060 0.000 3.651 57 R HA -0.091 4.249 4.340 -0.000 0.000 0.292 57 R C -0.884 175.389 176.300 -0.046 0.000 1.161 57 R CA 0.750 56.824 56.100 -0.044 0.000 0.787 57 R CB -2.760 27.519 30.300 -0.035 0.000 1.249 57 R HN 0.609 nan 8.270 nan 0.000 0.476 58 I N -0.043 120.490 120.570 -0.062 0.000 2.404 58 I HA 0.143 4.313 4.170 -0.000 0.000 0.293 58 I C 1.658 177.738 176.117 -0.062 0.000 0.992 58 I CA -0.285 60.971 61.300 -0.074 0.000 1.149 58 I CB 1.921 39.855 38.000 -0.109 0.000 1.315 58 I HN 0.054 nan 8.210 nan 0.000 0.446 59 E N 5.800 125.965 120.200 -0.059 0.000 2.201 59 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 59 E C -0.119 176.450 176.600 -0.052 0.000 0.957 59 E CA 0.535 56.925 56.400 -0.017 0.000 0.858 59 E CB 0.678 30.383 29.700 0.008 0.000 0.816 59 E HN 0.657 nan 8.360 nan 0.000 0.475 60 K N -0.754 119.534 120.400 -0.186 0.000 2.556 60 K HA 0.560 4.880 4.320 -0.000 0.000 0.274 60 K C -1.081 175.283 176.600 -0.392 0.000 0.966 60 K CA -0.917 55.140 56.287 -0.383 0.000 0.865 60 K CB 2.146 34.241 32.500 -0.674 0.000 1.444 60 K HN -0.183 nan 8.250 nan 0.000 0.433 61 R N 0.833 121.056 120.500 -0.462 0.000 2.774 61 R HA 0.386 4.726 4.340 -0.000 0.000 0.272 61 R C -1.540 174.500 176.300 -0.433 0.000 1.000 61 R CA -0.947 54.958 56.100 -0.324 0.000 0.906 61 R CB 1.796 31.959 30.300 -0.228 0.000 1.227 61 R HN 0.568 nan 8.270 nan 0.000 0.468 62 Y N 1.868 122.194 120.300 0.043 0.000 2.328 62 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 62 Y C -0.231 175.744 175.900 0.125 0.000 0.966 62 Y CA -0.635 57.524 58.100 0.098 0.000 1.136 62 Y CB 1.332 39.858 38.460 0.110 0.000 1.170 62 Y HN 0.151 nan 8.280 nan 0.000 0.470 63 L N 2.320 123.728 121.223 0.308 0.000 2.370 63 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 63 L C 0.654 177.660 176.870 0.227 0.000 1.002 63 L CA -0.996 53.965 54.840 0.202 0.000 0.818 63 L CB 1.988 44.045 42.059 -0.004 0.000 1.325 63 L HN 0.683 nan 8.230 nan 0.000 0.418 64 H N 1.323 120.445 119.070 0.086 0.000 2.395 64 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 64 H C 0.626 175.979 175.328 0.042 0.000 1.070 64 H CA 0.859 56.950 56.048 0.071 0.000 1.356 64 H CB 0.405 30.197 29.762 0.050 0.000 1.401 64 H HN 0.237 nan 8.280 nan 0.000 0.524 65 V N 2.690 122.538 119.914 -0.111 0.000 2.540 65 V HA 0.185 4.305 4.120 -0.000 0.000 0.297 65 V C 0.203 176.224 176.094 -0.122 0.000 1.024 65 V CA 0.995 63.145 62.300 -0.251 0.000 1.105 65 V CB 0.321 31.814 31.823 -0.549 0.000 0.938 65 V HN 0.775 nan 8.190 nan 0.000 0.482 66 T N 1.696 116.221 114.554 -0.047 0.000 2.888 66 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 66 T C 0.795 175.612 174.700 0.194 0.000 1.063 66 T CA -0.031 62.159 62.100 0.150 0.000 1.010 66 T CB 1.552 70.460 68.868 0.067 0.000 1.214 66 T HN 0.665 nan 8.240 nan 0.000 0.533 67 E N 0.025 120.424 120.200 0.331 0.000 2.153 67 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 67 E C 1.479 178.137 176.600 0.096 0.000 0.988 67 E CA 1.281 57.819 56.400 0.229 0.000 0.811 67 E CB -0.011 29.864 29.700 0.293 0.000 0.746 67 E HN 0.694 nan 8.360 nan 0.000 0.466 68 E N 0.516 120.766 120.200 0.085 0.000 2.072 68 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 68 E C 1.945 178.559 176.600 0.024 0.000 0.985 68 E CA 0.963 57.389 56.400 0.044 0.000 0.801 68 E CB -0.094 29.628 29.700 0.036 0.000 0.750 68 E HN 0.375 nan 8.360 nan 0.000 0.452 69 I N 0.124 120.700 120.570 0.010 0.000 2.315 69 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 69 I C 1.852 177.978 176.117 0.014 0.000 1.117 69 I CA 0.782 62.081 61.300 -0.003 0.000 1.404 69 I CB -0.066 37.902 38.000 -0.054 0.000 1.071 69 I HN 0.095 nan 8.210 nan 0.000 0.419 70 L N 0.316 121.549 121.223 0.017 0.000 2.240 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 70 L C 2.516 179.393 176.870 0.011 0.000 1.106 70 L CA 0.988 55.842 54.840 0.022 0.000 0.793 70 L CB -0.439 41.631 42.059 0.019 0.000 0.927 70 L HN 0.181 nan 8.230 nan 0.000 0.446 71 K N 0.388 120.793 120.400 0.009 0.000 2.103 71 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 71 K C 2.044 178.650 176.600 0.010 0.000 1.052 71 K CA 1.265 57.555 56.287 0.005 0.000 0.945 71 K CB 0.222 32.728 32.500 0.009 0.000 0.722 71 K HN 0.044 nan 8.250 nan 0.000 0.443 72 E N 0.861 121.071 120.200 0.017 0.000 2.152 72 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 72 E C -0.311 176.303 176.600 0.023 0.000 0.983 72 E CA 0.923 57.335 56.400 0.020 0.000 0.818 72 E CB 0.260 29.974 29.700 0.024 0.000 0.758 72 E HN 0.202 nan 8.360 nan 0.000 0.467 73 N N 0.527 119.243 118.700 0.027 0.000 2.804 73 N HA 0.151 4.891 4.740 -0.000 0.000 0.251 73 N C -2.405 173.123 175.510 0.030 0.000 1.250 73 N CA -1.105 51.965 53.050 0.033 0.000 0.820 73 N CB 1.697 40.212 38.487 0.047 0.000 1.156 73 N HN 0.045 nan 8.380 nan 0.000 0.512 74 P HA -0.112 nan 4.420 nan 0.000 0.222 74 P C 1.161 178.467 177.300 0.010 0.000 1.147 74 P CA 1.030 64.133 63.100 0.006 0.000 0.790 74 P CB 0.247 31.945 31.700 -0.003 0.000 0.780 75 N N -0.326 118.384 118.700 0.018 0.000 2.453 75 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 75 N C 1.432 176.960 175.510 0.030 0.000 1.041 75 N CA 1.056 54.116 53.050 0.016 0.000 0.900 75 N CB -1.118 37.378 38.487 0.015 0.000 0.961 75 N HN 0.256 nan 8.380 nan 0.000 0.443 76 I N 0.350 120.955 120.570 0.058 0.000 2.585 76 I HA 0.041 4.211 4.170 -0.000 0.000 0.254 76 I C 2.310 178.504 176.117 0.129 0.000 1.129 76 I CA 0.593 61.957 61.300 0.107 0.000 1.455 76 I CB -0.186 37.898 38.000 0.140 0.000 1.111 76 I HN 0.120 nan 8.210 nan 0.000 0.433 77 A N 1.179 124.051 122.820 0.087 0.000 2.015 77 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 77 A C 1.544 179.100 177.584 -0.047 0.000 1.163 77 A CA 0.926 52.987 52.037 0.040 0.000 0.646 77 A CB -0.547 18.444 19.000 -0.015 0.000 0.806 77 A HN 0.333 nan 8.150 nan 0.000 0.448 78 A N -1.767 121.039 122.820 -0.024 0.000 2.366 78 A HA 0.419 4.739 4.320 -0.000 0.000 0.249 78 A C 0.801 178.384 177.584 -0.001 0.000 1.084 78 A CA 0.071 52.093 52.037 -0.025 0.000 0.794 78 A CB -0.085 18.908 19.000 -0.011 0.000 1.034 78 A HN 0.604 nan 8.150 nan 0.000 0.491 79 Y N 0.507 120.757 120.300 -0.084 0.000 2.109 79 Y HA -0.015 4.535 4.550 -0.000 0.000 0.285 79 Y C 0.917 176.803 175.900 -0.023 0.000 1.131 79 Y CA 2.288 60.352 58.100 -0.060 0.000 1.121 79 Y CB 0.114 38.543 38.460 -0.051 0.000 0.987 79 Y HN 0.651 nan 8.280 nan 0.000 0.495 80 E N 0.701 120.733 120.200 -0.280 0.000 2.518 80 E HA 0.596 4.946 4.350 -0.000 0.000 0.240 80 E C -1.664 174.867 176.600 -0.116 0.000 0.996 80 E CA -0.412 55.794 56.400 -0.324 0.000 0.768 80 E CB 0.635 30.127 29.700 -0.346 0.000 1.329 80 E HN 0.358 nan 8.360 nan 0.000 0.408 81 A N 2.578 125.342 122.820 -0.094 0.000 2.486 81 A HA 0.489 4.809 4.320 -0.000 0.000 0.300 81 A C -0.309 177.253 177.584 -0.036 0.000 1.048 81 A CA -0.785 51.226 52.037 -0.043 0.000 0.696 81 A CB 1.618 20.605 19.000 -0.022 0.000 1.278 81 A HN 0.376 nan 8.150 nan 0.000 0.405 82 T N 2.552 117.092 114.554 -0.023 0.000 2.758 82 T HA 0.324 4.674 4.350 -0.000 0.000 0.281 82 T C 1.063 175.763 174.700 -0.001 0.000 0.963 82 T CA 1.229 63.321 62.100 -0.014 0.000 1.201 82 T CB -0.302 68.559 68.868 -0.011 0.000 0.906 82 T HN 1.245 nan 8.240 nan 0.000 0.528 83 S N 1.857 117.561 115.700 0.007 0.000 2.874 83 S HA 0.072 4.542 4.470 -0.000 0.000 0.257 83 S C 1.184 175.811 174.600 0.045 0.000 0.975 83 S CA -0.515 57.702 58.200 0.028 0.000 1.326 83 S CB -0.353 62.868 63.200 0.035 0.000 1.215 83 S HN 0.399 nan 8.310 nan 0.000 0.679 84 L N 3.073 124.316 121.223 0.034 0.000 2.042 84 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 84 L C 1.837 178.751 176.870 0.073 0.000 1.076 84 L CA 2.127 56.996 54.840 0.049 0.000 0.749 84 L CB -0.899 41.170 42.059 0.016 0.000 0.893 84 L HN 0.257 nan 8.230 nan 0.000 0.432 85 N N -0.283 118.444 118.700 0.045 0.000 2.069 85 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 85 N C 1.907 177.483 175.510 0.110 0.000 1.031 85 N CA 2.049 55.136 53.050 0.062 0.000 0.852 85 N CB -0.822 37.683 38.487 0.030 0.000 1.018 85 N HN 0.517 nan 8.380 nan 0.000 0.423 86 V N -1.003 118.962 119.914 0.085 0.000 2.548 86 V HA -0.034 4.086 4.120 -0.000 0.000 0.249 86 V C 2.108 178.265 176.094 0.104 0.000 1.055 86 V CA 1.192 63.544 62.300 0.087 0.000 1.065 86 V CB -0.520 31.344 31.823 0.068 0.000 0.681 86 V HN 0.096 nan 8.190 nan 0.000 0.462 87 R N -0.585 119.984 120.500 0.115 0.000 2.062 87 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 87 R C 2.567 178.942 176.300 0.125 0.000 1.128 87 R CA 1.532 57.707 56.100 0.125 0.000 0.960 87 R CB -0.743 29.635 30.300 0.129 0.000 0.855 87 R HN 0.699 nan 8.270 nan 0.000 0.432 88 H N 1.467 120.564 119.070 0.045 0.000 2.352 88 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 88 H C 1.937 177.281 175.328 0.027 0.000 1.097 88 H CA 1.807 57.872 56.048 0.029 0.000 1.311 88 H CB 0.194 29.965 29.762 0.015 0.000 1.377 88 H HN 0.071 nan 8.280 nan 0.000 0.504 89 K N 0.074 120.501 120.400 0.045 0.000 2.063 89 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 89 K C 2.447 179.022 176.600 -0.042 0.000 1.048 89 K CA 1.630 57.915 56.287 -0.003 0.000 0.928 89 K CB 0.053 32.593 32.500 0.068 0.000 0.713 89 K HN 0.305 nan 8.250 nan 0.000 0.442 90 M N -0.200 119.401 119.600 0.002 0.000 2.288 90 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 90 M C 2.251 178.490 176.300 -0.102 0.000 1.072 90 M CA 1.126 56.426 55.300 0.000 0.000 1.132 90 M CB 0.032 32.709 32.600 0.129 0.000 1.386 90 M HN 0.124 nan 8.290 nan 0.000 0.432 91 Q N 0.568 120.321 119.800 -0.078 0.000 2.046 91 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 91 Q C 1.791 177.721 176.000 -0.117 0.000 0.975 91 Q CA 1.685 57.437 55.803 -0.084 0.000 0.836 91 Q CB -0.230 28.491 28.738 -0.029 0.000 0.896 91 Q HN 0.315 nan 8.270 nan 0.000 0.428 92 V N 0.770 120.564 119.914 -0.200 0.000 2.343 92 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 92 V C 2.318 178.361 176.094 -0.086 0.000 1.051 92 V CA 2.134 64.335 62.300 -0.166 0.000 1.036 92 V CB -0.548 31.091 31.823 -0.307 0.000 0.654 92 V HN 0.393 nan 8.190 nan 0.000 0.451 93 K N 0.025 120.367 120.400 -0.098 0.000 2.103 93 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 93 K C 2.161 178.705 176.600 -0.092 0.000 1.052 93 K CA 1.300 57.546 56.287 -0.069 0.000 0.945 93 K CB -0.427 32.041 32.500 -0.054 0.000 0.722 93 K HN 0.474 nan 8.250 nan 0.000 0.443 94 G N 0.763 109.465 108.800 -0.164 0.000 2.402 94 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 94 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 94 G C 1.477 176.318 174.900 -0.099 0.000 1.162 94 G CA 1.064 46.036 45.100 -0.214 0.000 0.777 94 G HN 0.289 nan 8.290 nan 0.000 0.539 95 V N -0.915 118.965 119.914 -0.057 0.000 2.515 95 V HA 0.132 4.252 4.120 -0.000 0.000 0.250 95 V C 2.866 178.958 176.094 -0.004 0.000 1.058 95 V CA 1.805 64.100 62.300 -0.007 0.000 1.064 95 V CB -0.914 30.931 31.823 0.036 0.000 0.675 95 V HN 0.384 nan 8.190 nan 0.000 0.461 96 A N 1.980 124.794 122.820 -0.010 0.000 1.854 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 96 A C 2.294 179.868 177.584 -0.017 0.000 1.192 96 A CA 1.717 53.749 52.037 -0.008 0.000 0.611 96 A CB -0.641 18.357 19.000 -0.003 0.000 0.832 96 A HN 0.824 nan 8.150 nan 0.000 0.442 97 E N -0.708 119.479 120.200 -0.022 0.000 2.152 97 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 97 E C 1.795 178.389 176.600 -0.011 0.000 0.983 97 E CA 1.196 57.587 56.400 -0.016 0.000 0.818 97 E CB -0.354 29.339 29.700 -0.012 0.000 0.758 97 E HN 0.354 nan 8.360 nan 0.000 0.467 98 L N 1.390 122.608 121.223 -0.009 0.000 2.109 98 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 98 L C 2.392 179.261 176.870 -0.003 0.000 1.086 98 L CA 2.033 56.876 54.840 0.004 0.000 0.760 98 L CB -0.683 41.387 42.059 0.018 0.000 0.910 98 L HN 0.308 nan 8.230 nan 0.000 0.437 99 G N -1.186 107.609 108.800 -0.008 0.000 2.408 99 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 99 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 99 G C 1.721 176.602 174.900 -0.032 0.000 1.150 99 G CA 0.748 45.837 45.100 -0.019 0.000 0.776 99 G HN 0.347 nan 8.290 nan 0.000 0.542 100 K N 0.434 120.818 120.400 -0.027 0.000 2.057 100 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 100 K C 2.304 178.886 176.600 -0.029 0.000 1.049 100 K CA 1.485 57.754 56.287 -0.030 0.000 0.931 100 K CB -0.211 32.273 32.500 -0.025 0.000 0.714 100 K HN 0.427 nan 8.250 nan 0.000 0.440 101 E N -0.157 120.028 120.200 -0.026 0.000 2.077 101 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 101 E C 1.786 178.359 176.600 -0.045 0.000 0.989 101 E CA 1.063 57.446 56.400 -0.028 0.000 0.800 101 E CB -0.090 29.598 29.700 -0.020 0.000 0.746 101 E HN 0.418 nan 8.360 nan 0.000 0.452 102 A N 1.157 123.944 122.820 -0.055 0.000 1.898 102 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 102 A C 2.369 179.900 177.584 -0.087 0.000 1.181 102 A CA 1.706 53.690 52.037 -0.088 0.000 0.620 102 A CB -0.669 18.276 19.000 -0.092 0.000 0.819 102 A HN 0.395 nan 8.150 nan 0.000 0.442 103 A N -0.233 122.545 122.820 -0.070 0.000 1.902 103 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 103 A C 2.163 179.725 177.584 -0.037 0.000 1.181 103 A CA 1.495 53.493 52.037 -0.065 0.000 0.623 103 A CB -0.606 18.360 19.000 -0.057 0.000 0.818 103 A HN 0.468 nan 8.150 nan 0.000 0.443 104 L N -0.872 120.334 121.223 -0.027 0.000 2.083 104 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 104 L C 2.570 179.436 176.870 -0.006 0.000 1.083 104 L CA 1.657 56.492 54.840 -0.009 0.000 0.752 104 L CB -0.361 41.691 42.059 -0.012 0.000 0.899 104 L HN 0.364 nan 8.230 nan 0.000 0.433 105 K N -0.173 120.210 120.400 -0.028 0.000 2.097 105 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 105 K C 2.235 178.822 176.600 -0.021 0.000 1.050 105 K CA 1.212 57.480 56.287 -0.032 0.000 0.938 105 K CB -0.200 32.263 32.500 -0.061 0.000 0.718 105 K HN 0.266 nan 8.250 nan 0.000 0.442 106 A N 1.406 124.204 122.820 -0.036 0.000 1.898 106 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 106 A C 2.107 179.729 177.584 0.063 0.000 1.181 106 A CA 1.189 53.208 52.037 -0.030 0.000 0.620 106 A CB -0.544 18.396 19.000 -0.099 0.000 0.819 106 A HN 0.156 nan 8.150 nan 0.000 0.442 107 I N -0.382 120.242 120.570 0.091 0.000 2.286 107 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 107 I C 2.529 178.770 176.117 0.207 0.000 1.115 107 I CA 1.802 63.247 61.300 0.242 0.000 1.392 107 I CB -0.196 37.914 38.000 0.184 0.000 1.065 107 I HN 0.382 nan 8.210 nan 0.000 0.418 108 K N 1.104 121.562 120.400 0.096 0.000 2.026 108 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 108 K C 2.143 178.778 176.600 0.058 0.000 1.048 108 K CA 1.753 58.070 56.287 0.051 0.000 0.929 108 K CB -0.122 32.389 32.500 0.019 0.000 0.713 108 K HN 0.277 nan 8.250 nan 0.000 0.439 109 E N -0.381 119.862 120.200 0.072 0.000 2.110 109 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 109 E C 1.763 178.444 176.600 0.136 0.000 0.988 109 E CA 1.128 57.570 56.400 0.070 0.000 0.804 109 E CB -0.225 29.503 29.700 0.047 0.000 0.745 109 E HN 0.465 nan 8.360 nan 0.000 0.458 110 W N 0.733 122.010 121.300 -0.038 0.000 2.338 110 W HA -0.153 4.507 4.660 -0.000 0.000 0.304 110 W C 1.541 178.043 176.519 -0.029 0.000 1.212 110 W CA 2.717 60.042 57.345 -0.033 0.000 1.264 110 W CB -0.565 28.876 29.460 -0.032 0.000 1.142 110 W HN 0.307 nan 8.180 nan 0.000 0.512 111 G N -0.693 108.047 108.800 -0.100 0.000 2.175 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 111 G C 0.398 175.019 174.900 -0.465 0.000 0.982 111 G CA 0.314 45.266 45.100 -0.246 0.000 0.641 111 G HN 0.423 nan 8.290 nan 0.000 0.527 112 Q N 0.777 120.015 119.800 -0.937 0.000 2.257 112 Q HA 0.479 4.819 4.340 -0.000 0.000 0.262 112 Q C -2.403 173.182 176.000 -0.692 0.000 0.997 112 Q CA -1.740 53.460 55.803 -1.006 0.000 0.873 112 Q CB 2.346 30.076 28.738 -1.679 0.000 1.312 112 Q HN 0.290 nan 8.270 nan 0.000 0.450 113 P HA -0.005 nan 4.420 nan 0.000 0.271 113 P C 0.106 177.387 177.300 -0.033 0.000 1.218 113 P CA 0.023 63.026 63.100 -0.161 0.000 0.780 113 P CB 0.722 32.355 31.700 -0.111 0.000 0.901 114 K N 0.537 120.983 120.400 0.076 0.000 2.360 114 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 114 K C 1.486 178.167 176.600 0.136 0.000 1.046 114 K CA 1.747 58.139 56.287 0.174 0.000 0.940 114 K CB -0.735 31.826 32.500 0.100 0.000 0.748 114 K HN 0.399 nan 8.250 nan 0.000 0.465 115 S N 1.128 116.869 115.700 0.069 0.000 2.474 115 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 115 S C 1.546 176.191 174.600 0.076 0.000 0.997 115 S CA 0.534 58.762 58.200 0.046 0.000 0.949 115 S CB -0.053 63.153 63.200 0.011 0.000 0.766 115 S HN 0.361 nan 8.310 nan 0.000 0.517 116 K N 0.467 120.950 120.400 0.139 0.000 2.444 116 K HA 0.303 4.623 4.320 -0.000 0.000 0.193 116 K C -0.106 176.685 176.600 0.317 0.000 1.024 116 K CA 0.001 56.412 56.287 0.207 0.000 1.077 116 K CB -0.056 32.543 32.500 0.165 0.000 0.833 116 K HN 0.467 nan 8.250 nan 0.000 0.517 117 I N 2.143 122.876 120.570 0.271 0.000 2.452 117 I HA -0.076 4.094 4.170 -0.000 0.000 0.287 117 I C 1.542 177.688 176.117 0.048 0.000 1.079 117 I CA 0.131 61.503 61.300 0.120 0.000 1.387 117 I CB 1.251 39.277 38.000 0.044 0.000 1.404 117 I HN 0.159 nan 8.210 nan 0.000 0.522 118 T N 1.809 116.387 114.554 0.041 0.000 3.023 118 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 118 T C 0.672 175.205 174.700 -0.278 0.000 1.050 118 T CA 0.347 62.404 62.100 -0.073 0.000 1.088 118 T CB 0.122 68.997 68.868 0.012 0.000 0.946 118 T HN 0.475 nan 8.240 nan 0.000 0.480 119 H N -0.070 118.980 119.070 -0.033 0.000 2.768 119 H HA 0.684 5.240 4.556 -0.000 0.000 0.371 119 H C -1.745 173.555 175.328 -0.048 0.000 1.151 119 H CA -1.010 55.016 56.048 -0.036 0.000 1.165 119 H CB 2.563 32.335 29.762 0.018 0.000 1.722 119 H HN 0.096 nan 8.280 nan 0.000 0.543 120 L N 3.285 124.550 121.223 0.070 0.000 2.406 120 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 120 L C -1.481 175.433 176.870 0.074 0.000 0.980 120 L CA -0.326 54.529 54.840 0.024 0.000 0.831 120 L CB 1.103 43.143 42.059 -0.031 0.000 1.253 120 L HN 0.502 nan 8.230 nan 0.000 0.406 121 I N 5.811 126.437 120.570 0.094 0.000 2.362 121 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 121 I C -0.808 175.363 176.117 0.091 0.000 0.994 121 I CA -0.812 60.591 61.300 0.173 0.000 1.158 121 I CB 1.867 39.998 38.000 0.218 0.000 1.315 121 I HN 0.268 nan 8.210 nan 0.000 0.451 122 V N 5.504 125.469 119.914 0.084 0.000 2.495 122 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 122 V C -0.676 175.449 176.094 0.052 0.000 1.031 122 V CA -0.590 61.720 62.300 0.017 0.000 0.871 122 V CB 2.009 33.800 31.823 -0.052 0.000 0.988 122 V HN 0.871 nan 8.190 nan 0.000 0.432 123 C N 5.935 125.254 119.300 0.031 0.000 2.381 123 C HA 0.794 5.254 4.460 -0.000 0.000 0.328 123 C C -0.340 174.641 174.990 -0.015 0.000 1.190 123 C CA -0.397 58.644 59.018 0.037 0.000 1.369 123 C CB -0.602 27.159 27.740 0.036 0.000 2.029 123 C HN 0.986 nan 8.230 nan 0.000 0.448 124 C N 5.994 125.271 119.300 -0.039 0.000 2.482 124 C HA 0.343 4.803 4.460 -0.000 0.000 0.317 124 C C 1.242 176.254 174.990 0.037 0.000 1.197 124 C CA -0.666 58.367 59.018 0.025 0.000 1.432 124 C CB 1.115 28.919 27.740 0.107 0.000 2.062 124 C HN 1.053 nan 8.230 nan 0.000 0.471 125 L N 3.074 124.285 121.223 -0.021 0.000 2.081 125 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 125 L C 0.897 177.550 176.870 -0.361 0.000 1.080 125 L CA 2.562 57.337 54.840 -0.108 0.000 0.754 125 L CB -0.251 41.784 42.059 -0.039 0.000 0.893 125 L HN 0.931 nan 8.230 nan 0.000 0.433 126 A N -3.344 119.352 122.820 -0.206 0.000 2.581 126 A HA 0.639 4.959 4.320 -0.000 0.000 0.290 126 A C 0.326 177.922 177.584 0.020 0.000 1.119 126 A CA -0.108 51.754 52.037 -0.292 0.000 0.670 126 A CB 0.498 19.390 19.000 -0.181 0.000 1.280 126 A HN 0.836 nan 8.150 nan 0.000 0.425 127 G N -0.786 108.006 108.800 -0.015 0.000 2.189 127 G HA2 0.254 4.213 3.960 -0.000 0.000 0.113 127 G HA3 0.254 4.213 3.960 -0.000 0.000 0.113 127 G C 0.272 174.979 174.900 -0.321 0.000 1.038 127 G CA 0.270 45.344 45.100 -0.044 0.000 0.704 127 G HN 2.223 nan 8.290 nan 0.000 0.490 128 V N -1.424 118.181 119.914 -0.515 0.000 2.555 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 128 V C 0.099 176.066 176.094 -0.212 0.000 1.012 128 V CA 0.432 62.251 62.300 -0.801 0.000 1.180 128 V CB 1.252 32.861 31.823 -0.355 0.000 0.887 128 V HN 0.360 nan 8.190 nan 0.000 0.476 129 D N 4.398 124.689 120.400 -0.182 0.000 2.753 129 D HA 0.645 5.285 4.640 -0.000 0.000 0.224 129 D C -0.777 175.582 176.300 0.099 0.000 1.213 129 D CA -0.599 53.450 54.000 0.081 0.000 0.833 129 D CB 2.026 42.906 40.800 0.133 0.000 1.607 129 D HN 0.683 nan 8.370 nan 0.000 0.463 130 M N 3.345 122.979 119.600 0.057 0.000 2.053 130 M HA 0.376 4.856 4.480 -0.000 0.000 0.297 130 M C -2.195 174.083 176.300 -0.036 0.000 0.921 130 M CA -1.543 53.771 55.300 0.023 0.000 0.918 130 M CB 1.669 34.272 32.600 0.005 0.000 1.499 130 M HN 0.166 nan 8.290 nan 0.000 0.422 131 P HA 0.350 nan 4.420 nan 0.000 0.274 131 P C 0.078 177.435 177.300 0.094 0.000 1.231 131 P CA -0.183 62.863 63.100 -0.090 0.000 0.790 131 P CB 0.919 32.351 31.700 -0.447 0.000 0.951 132 G N 0.220 109.133 108.800 0.188 0.000 2.516 132 G HA2 0.342 4.302 3.960 -0.000 0.000 0.276 132 G HA3 0.342 4.302 3.960 -0.000 0.000 0.276 132 G C 1.055 176.109 174.900 0.257 0.000 1.390 132 G CA -0.052 45.234 45.100 0.309 0.000 1.050 132 G HN 0.535 nan 8.290 nan 0.000 0.519 133 A N -0.389 122.569 122.820 0.230 0.000 2.019 133 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 133 A C 2.011 179.626 177.584 0.052 0.000 1.164 133 A CA 2.205 54.313 52.037 0.119 0.000 0.644 133 A CB -0.516 18.531 19.000 0.079 0.000 0.805 133 A HN 0.713 nan 8.150 nan 0.000 0.449 134 D N -1.286 119.133 120.400 0.031 0.000 2.117 134 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 134 D C 1.821 178.141 176.300 0.034 0.000 0.982 134 D CA 1.616 55.620 54.000 0.006 0.000 0.828 134 D CB -0.795 39.991 40.800 -0.023 0.000 0.967 134 D HN 0.574 nan 8.370 nan 0.000 0.464 135 Y N 1.462 121.750 120.300 -0.019 0.000 2.163 135 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 135 Y C 2.518 178.414 175.900 -0.008 0.000 1.136 135 Y CA 1.755 59.845 58.100 -0.015 0.000 1.147 135 Y CB -0.232 38.227 38.460 -0.001 0.000 0.987 135 Y HN -0.186 nan 8.280 nan 0.000 0.509 136 Q N 0.499 120.302 119.800 0.006 0.000 2.096 136 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 136 Q C 2.429 178.351 176.000 -0.130 0.000 0.982 136 Q CA 1.893 57.651 55.803 -0.074 0.000 0.850 136 Q CB -0.609 28.166 28.738 0.061 0.000 0.901 136 Q HN 0.575 nan 8.270 nan 0.000 0.422 137 L N 0.059 121.232 121.223 -0.084 0.000 2.156 137 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 137 L C 2.362 179.164 176.870 -0.113 0.000 1.095 137 L CA 1.090 55.882 54.840 -0.081 0.000 0.770 137 L CB -0.465 41.562 42.059 -0.053 0.000 0.914 137 L HN 0.176 nan 8.230 nan 0.000 0.439 138 T N -0.736 113.726 114.554 -0.154 0.000 2.746 138 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 138 T C 1.960 176.541 174.700 -0.198 0.000 1.039 138 T CA 0.992 62.995 62.100 -0.163 0.000 1.142 138 T CB 0.014 68.780 68.868 -0.170 0.000 0.866 138 T HN 0.133 nan 8.240 nan 0.000 0.444 139 K N 1.019 121.237 120.400 -0.304 0.000 2.062 139 K HA 0.182 4.502 4.320 -0.000 0.000 0.205 139 K C 2.299 178.809 176.600 -0.151 0.000 1.051 139 K CA 0.718 56.845 56.287 -0.267 0.000 0.941 139 K CB -0.689 31.577 32.500 -0.391 0.000 0.719 139 K HN 0.341 nan 8.250 nan 0.000 0.440 140 L N 0.603 121.749 121.223 -0.128 0.000 2.093 140 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 140 L C 2.119 178.953 176.870 -0.060 0.000 1.085 140 L CA 0.971 55.766 54.840 -0.077 0.000 0.755 140 L CB -0.272 41.751 42.059 -0.060 0.000 0.904 140 L HN 0.058 nan 8.230 nan 0.000 0.435 141 L N -1.050 120.134 121.223 -0.064 0.000 2.592 141 L HA 0.030 4.370 4.340 -0.000 0.000 0.227 141 L C 0.316 177.162 176.870 -0.041 0.000 1.127 141 L CA -0.095 54.719 54.840 -0.044 0.000 0.884 141 L CB -0.239 41.797 42.059 -0.038 0.000 1.065 141 L HN 0.214 nan 8.230 nan 0.000 0.457 142 D N 0.959 121.323 120.400 -0.059 0.000 2.697 142 D HA -0.196 4.444 4.640 -0.000 0.000 0.238 142 D C -0.064 176.211 176.300 -0.041 0.000 1.152 142 D CA 0.495 54.464 54.000 -0.053 0.000 0.666 142 D CB -0.871 39.907 40.800 -0.038 0.000 1.037 142 D HN 0.151 nan 8.370 nan 0.000 0.423 143 L N -0.213 120.980 121.223 -0.050 0.000 2.475 143 L HA 0.257 4.597 4.340 -0.000 0.000 0.253 143 L C 1.285 178.131 176.870 -0.041 0.000 1.198 143 L CA -0.634 54.184 54.840 -0.035 0.000 0.814 143 L CB 0.247 42.280 42.059 -0.043 0.000 1.134 143 L HN 0.144 nan 8.230 nan 0.000 0.478 144 D N 1.959 122.340 120.400 -0.031 0.000 2.487 144 D HA -0.017 4.623 4.640 -0.000 0.000 0.243 144 D C -1.533 174.738 176.300 -0.048 0.000 1.154 144 D CA -1.127 52.852 54.000 -0.035 0.000 0.876 144 D CB 1.340 42.120 40.800 -0.033 0.000 1.161 144 D HN 0.248 nan 8.370 nan 0.000 0.478 145 P HA -0.071 nan 4.420 nan 0.000 0.225 145 P C 0.610 177.886 177.300 -0.041 0.000 1.148 145 P CA 0.511 63.590 63.100 -0.037 0.000 0.779 145 P CB 0.359 32.046 31.700 -0.020 0.000 0.780 146 S N -0.427 115.242 115.700 -0.053 0.000 2.660 146 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 146 S C 0.712 175.246 174.600 -0.111 0.000 0.948 146 S CA -0.393 57.764 58.200 -0.071 0.000 0.948 146 S CB -0.508 62.657 63.200 -0.060 0.000 0.779 146 S HN -0.015 nan 8.310 nan 0.000 0.487 147 V N 3.006 122.854 119.914 -0.110 0.000 2.585 147 V HA 0.114 4.234 4.120 -0.000 0.000 0.296 147 V C -0.020 175.955 176.094 -0.198 0.000 1.035 147 V CA 0.017 62.227 62.300 -0.150 0.000 1.084 147 V CB 0.421 32.182 31.823 -0.103 0.000 0.953 147 V HN 0.264 nan 8.190 nan 0.000 0.483 148 K N 7.416 127.630 120.400 -0.310 0.000 2.292 148 K HA 0.374 4.694 4.320 -0.000 0.000 0.290 148 K C -0.219 176.188 176.600 -0.321 0.000 1.083 148 K CA -0.039 56.044 56.287 -0.341 0.000 0.918 148 K CB 0.598 32.842 32.500 -0.428 0.000 1.089 148 K HN 0.640 nan 8.250 nan 0.000 0.473 149 R N 2.338 122.614 120.500 -0.374 0.000 2.540 149 R HA 0.455 4.795 4.340 -0.000 0.000 0.287 149 R C -0.650 175.283 176.300 -0.612 0.000 0.980 149 R CA -0.532 55.362 56.100 -0.344 0.000 0.966 149 R CB 0.989 31.183 30.300 -0.177 0.000 1.106 149 R HN 0.382 nan 8.270 nan 0.000 0.480 150 F N 1.776 121.677 119.950 -0.081 0.000 2.539 150 F HA 0.375 4.902 4.527 -0.000 0.000 0.318 150 F C -0.336 175.281 175.800 -0.306 0.000 1.135 150 F CA -1.024 56.844 58.000 -0.221 0.000 0.915 150 F CB 2.142 41.045 39.000 -0.161 0.000 1.176 150 F HN 0.222 nan 8.300 nan 0.000 0.440 151 M N 5.181 124.623 119.600 -0.264 0.000 2.190 151 M HA 0.550 5.030 4.480 -0.000 0.000 0.312 151 M C -2.066 173.938 176.300 -0.493 0.000 0.990 151 M CA -0.462 54.646 55.300 -0.319 0.000 0.927 151 M CB 0.650 33.116 32.600 -0.223 0.000 1.571 151 M HN 0.347 nan 8.290 nan 0.000 0.427 152 F N 5.436 125.272 119.950 -0.189 0.000 2.403 152 F HA 0.511 5.038 4.527 -0.000 0.000 0.355 152 F C -1.190 174.488 175.800 -0.204 0.000 1.119 152 F CA -0.406 57.523 58.000 -0.118 0.000 1.007 152 F CB 0.925 39.890 39.000 -0.058 0.000 1.194 152 F HN 0.422 nan 8.300 nan 0.000 0.443 153 Y N 2.011 122.460 120.300 0.249 0.000 2.409 153 Y HA 0.361 4.911 4.550 -0.000 0.000 0.339 153 Y C 0.616 176.667 175.900 0.251 0.000 1.033 153 Y CA -1.124 57.090 58.100 0.192 0.000 1.094 153 Y CB 0.764 39.367 38.460 0.238 0.000 1.210 153 Y HN 0.541 nan 8.280 nan 0.000 0.456 154 H N 2.480 121.713 119.070 0.272 0.000 2.770 154 H HA -0.195 4.361 4.556 -0.000 0.000 0.309 154 H C 0.517 175.894 175.328 0.080 0.000 1.206 154 H CA 0.890 57.030 56.048 0.152 0.000 1.147 154 H CB -1.132 28.719 29.762 0.149 0.000 1.422 154 H HN 0.696 nan 8.280 nan 0.000 0.420 155 L N -0.763 120.488 121.223 0.046 0.000 2.145 155 L HA 0.187 4.527 4.340 -0.000 0.000 0.201 155 L C 1.784 178.430 176.870 -0.374 0.000 1.075 155 L CA 1.143 55.889 54.840 -0.157 0.000 0.773 155 L CB 0.067 41.916 42.059 -0.350 0.000 0.936 155 L HN 0.623 nan 8.230 nan 0.000 0.451 156 G N -1.278 107.326 108.800 -0.327 0.000 2.500 156 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 156 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 156 G C 0.208 174.863 174.900 -0.408 0.000 1.283 156 G CA -0.380 44.556 45.100 -0.274 0.000 0.960 156 G HN 0.043 nan 8.290 nan 0.000 0.528 157 C N 0.569 119.690 119.300 -0.298 0.000 2.443 157 C HA 0.130 4.590 4.460 -0.000 0.000 0.290 157 C C 2.166 176.867 174.990 -0.483 0.000 1.476 157 C CA 1.654 60.394 59.018 -0.463 0.000 1.772 157 C CB -2.299 25.143 27.740 -0.498 0.000 1.714 157 C HN 0.619 nan 8.230 nan 0.000 0.562 158 Y N -0.232 119.935 120.300 -0.222 0.000 2.510 158 Y HA 0.488 5.038 4.550 -0.000 0.000 0.273 158 Y C 2.133 177.920 175.900 -0.188 0.000 1.119 158 Y CA 0.377 58.364 58.100 -0.188 0.000 1.286 158 Y CB -1.125 37.282 38.460 -0.087 0.000 1.061 158 Y HN 0.022 nan 8.280 nan 0.000 0.542 159 A N 1.640 124.152 122.820 -0.513 0.000 2.139 159 A HA -0.077 4.243 4.320 -0.000 0.000 0.221 159 A C 2.386 179.876 177.584 -0.157 0.000 1.159 159 A CA 1.570 53.387 52.037 -0.366 0.000 0.662 159 A CB -1.510 17.223 19.000 -0.445 0.000 0.796 159 A HN 0.641 nan 8.150 nan 0.000 0.463 160 G N -0.595 108.119 108.800 -0.143 0.000 2.422 160 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 160 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 160 G C 1.424 176.269 174.900 -0.092 0.000 1.140 160 G CA 1.138 46.169 45.100 -0.114 0.000 0.775 160 G HN 0.657 nan 8.290 nan 0.000 0.545 161 G N 0.140 108.866 108.800 -0.124 0.000 2.408 161 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 161 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 161 G C 1.820 176.682 174.900 -0.063 0.000 1.156 161 G CA 1.563 46.603 45.100 -0.100 0.000 0.793 161 G HN 0.360 nan 8.290 nan 0.000 0.535 162 T N 1.464 115.981 114.554 -0.062 0.000 2.746 162 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 162 T C 2.692 177.285 174.700 -0.179 0.000 1.039 162 T CA 1.836 63.855 62.100 -0.135 0.000 1.142 162 T CB -0.493 68.241 68.868 -0.224 0.000 0.866 162 T HN 0.315 nan 8.240 nan 0.000 0.444 163 V N 0.202 120.040 119.914 -0.128 0.000 2.515 163 V HA 0.014 4.134 4.120 -0.000 0.000 0.250 163 V C 2.264 178.360 176.094 0.002 0.000 1.058 163 V CA 1.297 63.564 62.300 -0.055 0.000 1.064 163 V CB -1.141 30.690 31.823 0.012 0.000 0.675 163 V HN 0.410 nan 8.190 nan 0.000 0.461 164 L N -0.127 121.123 121.223 0.045 0.000 2.109 164 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 164 L C 2.955 179.812 176.870 -0.022 0.000 1.086 164 L CA 1.873 56.736 54.840 0.039 0.000 0.760 164 L CB -0.528 41.572 42.059 0.069 0.000 0.910 164 L HN 0.305 nan 8.230 nan 0.000 0.437 165 R N 0.322 120.791 120.500 -0.051 0.000 2.081 165 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 165 R C 2.271 178.527 176.300 -0.073 0.000 1.131 165 R CA 1.425 57.483 56.100 -0.071 0.000 0.960 165 R CB -0.181 30.068 30.300 -0.086 0.000 0.856 165 R HN 0.182 nan 8.270 nan 0.000 0.436 166 L N 0.462 121.637 121.223 -0.081 0.000 2.023 166 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 166 L C 2.249 179.076 176.870 -0.070 0.000 1.073 166 L CA 2.152 56.937 54.840 -0.092 0.000 0.745 166 L CB -0.919 41.090 42.059 -0.083 0.000 0.900 166 L HN 0.228 nan 8.230 nan 0.000 0.435 167 A N -0.434 122.360 122.820 -0.043 0.000 1.978 167 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 167 A C 2.453 180.001 177.584 -0.060 0.000 1.170 167 A CA 2.073 54.081 52.037 -0.049 0.000 0.636 167 A CB -0.679 18.296 19.000 -0.041 0.000 0.810 167 A HN 0.551 nan 8.150 nan 0.000 0.448 168 K N -0.530 119.842 120.400 -0.047 0.000 2.002 168 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 168 K C 1.306 177.878 176.600 -0.046 0.000 1.048 168 K CA 1.781 58.045 56.287 -0.039 0.000 0.930 168 K CB -0.232 32.248 32.500 -0.035 0.000 0.714 168 K HN 0.361 nan 8.250 nan 0.000 0.438 169 D N 0.647 121.015 120.400 -0.054 0.000 2.178 169 D HA -0.103 4.536 4.640 -0.000 0.000 0.202 169 D C 1.962 178.227 176.300 -0.059 0.000 0.974 169 D CA 0.926 54.896 54.000 -0.050 0.000 0.841 169 D CB -0.038 40.731 40.800 -0.052 0.000 0.953 169 D HN 0.303 nan 8.370 nan 0.000 0.478 170 I N 1.116 121.631 120.570 -0.093 0.000 2.163 170 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 170 I C 2.499 178.520 176.117 -0.160 0.000 1.081 170 I CA 1.033 62.231 61.300 -0.170 0.000 1.353 170 I CB -0.246 37.572 38.000 -0.304 0.000 1.054 170 I HN -0.082 nan 8.210 nan 0.000 0.407 171 A N 0.391 123.138 122.820 -0.122 0.000 1.940 171 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 171 A C 2.150 179.718 177.584 -0.026 0.000 1.176 171 A CA 1.835 53.832 52.037 -0.066 0.000 0.631 171 A CB -0.591 18.380 19.000 -0.048 0.000 0.814 171 A HN 0.486 nan 8.150 nan 0.000 0.446 172 E N -1.220 118.965 120.200 -0.025 0.000 2.299 172 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 172 E C 1.415 178.015 176.600 -0.000 0.000 0.998 172 E CA 0.730 57.126 56.400 -0.007 0.000 0.851 172 E CB -0.044 29.652 29.700 -0.007 0.000 0.795 172 E HN 0.624 nan 8.360 nan 0.000 0.492 173 N N 0.302 118.999 118.700 -0.006 0.000 2.325 173 N HA 0.005 4.744 4.740 -0.000 0.000 0.182 173 N C -0.616 174.909 175.510 0.025 0.000 1.088 173 N CA 0.191 53.246 53.050 0.009 0.000 0.879 173 N CB 0.571 39.063 38.487 0.009 0.000 0.983 173 N HN -0.055 nan 8.380 nan 0.000 0.471 174 N N 1.043 119.759 118.700 0.027 0.000 2.524 174 N HA 0.050 4.790 4.740 -0.000 0.000 0.261 174 N C -1.221 174.324 175.510 0.059 0.000 0.998 174 N CA -0.358 52.730 53.050 0.062 0.000 0.915 174 N CB 1.793 40.351 38.487 0.119 0.000 1.187 174 N HN 0.131 nan 8.380 nan 0.000 0.507 175 K N 0.822 121.254 120.400 0.053 0.000 2.436 175 K HA 0.075 4.395 4.320 -0.000 0.000 0.282 175 K C 1.025 177.662 176.600 0.063 0.000 1.044 175 K CA 0.912 57.229 56.287 0.049 0.000 1.028 175 K CB 0.052 32.576 32.500 0.040 0.000 0.919 175 K HN 0.778 nan 8.250 nan 0.000 0.474 176 G N 2.186 111.025 108.800 0.066 0.000 2.179 176 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 176 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 176 G C 0.153 175.119 174.900 0.110 0.000 0.977 176 G CA 0.118 45.267 45.100 0.083 0.000 0.641 176 G HN 0.932 nan 8.290 nan 0.000 0.533 177 A N 0.340 123.227 122.820 0.111 0.000 2.520 177 A HA 0.612 4.932 4.320 -0.000 0.000 0.245 177 A C 0.665 178.318 177.584 0.115 0.000 1.072 177 A CA 0.421 52.551 52.037 0.155 0.000 0.761 177 A CB 0.261 19.341 19.000 0.133 0.000 1.004 177 A HN 0.357 nan 8.150 nan 0.000 0.499 178 R N 2.257 122.837 120.500 0.133 0.000 2.435 178 R HA 0.411 4.751 4.340 -0.000 0.000 0.308 178 R C -1.424 174.842 176.300 -0.056 0.000 0.975 178 R CA -0.517 55.588 56.100 0.009 0.000 0.867 178 R CB 1.374 31.741 30.300 0.112 0.000 1.171 178 R HN 0.460 nan 8.270 nan 0.000 0.470 179 V N 4.520 124.359 119.914 -0.126 0.000 2.394 179 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 179 V C 0.010 175.979 176.094 -0.208 0.000 1.031 179 V CA -0.940 61.304 62.300 -0.094 0.000 0.881 179 V CB 1.557 33.337 31.823 -0.072 0.000 0.982 179 V HN 0.450 nan 8.190 nan 0.000 0.451 180 L N 7.187 128.312 121.223 -0.164 0.000 2.272 180 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 180 L C -0.430 176.360 176.870 -0.134 0.000 1.032 180 L CA 0.271 54.991 54.840 -0.200 0.000 0.810 180 L CB 0.739 42.696 42.059 -0.170 0.000 1.205 180 L HN 0.524 nan 8.230 nan 0.000 0.422 181 I N 5.638 126.098 120.570 -0.183 0.000 2.377 181 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 181 I C -0.807 175.191 176.117 -0.198 0.000 0.987 181 I CA -0.822 60.376 61.300 -0.169 0.000 1.185 181 I CB 1.843 39.691 38.000 -0.254 0.000 1.341 181 I HN 0.261 nan 8.210 nan 0.000 0.455 182 V N 5.639 125.479 119.914 -0.124 0.000 2.447 182 V HA 0.240 4.360 4.120 -0.000 0.000 0.292 182 V C -0.655 175.404 176.094 -0.059 0.000 1.021 182 V CA -0.515 61.721 62.300 -0.107 0.000 0.850 182 V CB 1.582 33.362 31.823 -0.071 0.000 1.005 182 V HN 0.803 nan 8.190 nan 0.000 0.426 183 C N 3.711 122.984 119.300 -0.045 0.000 2.225 183 C HA 0.561 5.021 4.460 -0.000 0.000 0.323 183 C C 0.853 175.877 174.990 0.056 0.000 1.164 183 C CA -0.315 58.725 59.018 0.036 0.000 1.565 183 C CB 0.227 28.050 27.740 0.140 0.000 2.124 183 C HN 0.828 nan 8.230 nan 0.000 0.461 184 S N 3.418 119.140 115.700 0.037 0.000 2.520 184 S HA 0.343 4.813 4.470 -0.000 0.000 0.324 184 S C -0.477 174.152 174.600 0.049 0.000 1.069 184 S CA -0.314 57.913 58.200 0.045 0.000 1.121 184 S CB 0.005 63.219 63.200 0.024 0.000 0.971 184 S HN 0.720 nan 8.310 nan 0.000 0.463 185 E N 4.604 124.842 120.200 0.064 0.000 2.113 185 E HA 0.366 4.715 4.350 -0.000 0.000 0.273 185 E C -0.572 176.064 176.600 0.061 0.000 0.924 185 E CA -0.315 56.118 56.400 0.056 0.000 0.764 185 E CB 1.390 31.123 29.700 0.055 0.000 1.104 185 E HN 0.587 nan 8.360 nan 0.000 0.406 186 M N 1.439 121.072 119.600 0.056 0.000 2.395 186 M HA 0.205 4.685 4.480 -0.000 0.000 0.307 186 M C 0.624 176.976 176.300 0.085 0.000 1.091 186 M CA -0.489 54.850 55.300 0.066 0.000 0.919 186 M CB 2.176 34.794 32.600 0.029 0.000 1.662 186 M HN 0.359 nan 8.290 nan 0.000 0.440 187 T N -3.117 111.506 114.554 0.116 0.000 3.145 187 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 187 T C 1.070 175.888 174.700 0.198 0.000 1.039 187 T CA 0.053 62.244 62.100 0.151 0.000 0.928 187 T CB -0.436 68.531 68.868 0.164 0.000 1.029 187 T HN 0.656 nan 8.240 nan 0.000 0.554 188 T N 1.676 116.331 114.554 0.168 0.000 2.881 188 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 188 T C 2.056 176.868 174.700 0.186 0.000 1.068 188 T CA 1.774 63.985 62.100 0.185 0.000 1.131 188 T CB -0.607 68.368 68.868 0.178 0.000 0.871 188 T HN 0.574 nan 8.240 nan 0.000 0.479 189 T N 0.750 115.398 114.554 0.157 0.000 2.904 189 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 189 T C 2.035 176.835 174.700 0.166 0.000 1.059 189 T CA 1.424 63.615 62.100 0.152 0.000 1.137 189 T CB -0.503 68.444 68.868 0.132 0.000 0.879 189 T HN 0.721 nan 8.240 nan 0.000 0.467 190 C N -0.796 118.616 119.300 0.186 0.000 3.392 190 C HA 0.522 4.982 4.460 -0.000 0.000 0.301 190 C C 0.713 175.806 174.990 0.172 0.000 1.354 190 C CA -1.424 57.700 59.018 0.176 0.000 1.732 190 C CB -1.906 25.945 27.740 0.186 0.000 2.269 190 C HN 0.410 nan 8.230 nan 0.000 0.673 191 F N 4.693 124.697 119.950 0.089 0.000 2.541 191 F HA 0.451 4.978 4.527 -0.000 0.000 0.378 191 F C 0.849 176.713 175.800 0.108 0.000 1.068 191 F CA 0.618 58.679 58.000 0.102 0.000 1.199 191 F CB 0.317 39.385 39.000 0.114 0.000 1.091 191 F HN 0.485 nan 8.300 nan 0.000 0.555 192 R N 3.835 124.178 120.500 -0.262 0.000 2.766 192 R HA 0.688 5.028 4.340 -0.000 0.000 0.270 192 R C -0.552 175.652 176.300 -0.160 0.000 1.035 192 R CA -1.033 55.005 56.100 -0.103 0.000 0.911 192 R CB 0.456 30.751 30.300 -0.008 0.000 1.243 192 R HN 0.690 nan 8.270 nan 0.000 0.460 193 G N 0.803 109.537 108.800 -0.109 0.000 2.634 193 G HA2 0.425 4.385 3.960 -0.000 0.000 0.255 193 G HA3 0.425 4.385 3.960 -0.000 0.000 0.255 193 G C -2.197 172.645 174.900 -0.096 0.000 1.205 193 G CA -1.147 43.789 45.100 -0.273 0.000 0.884 193 G HN 0.519 nan 8.290 nan 0.000 0.549 194 P HA 0.308 nan 4.420 nan 0.000 0.278 194 P C -0.678 176.451 177.300 -0.285 0.000 1.266 194 P CA -0.320 62.667 63.100 -0.187 0.000 0.807 194 P CB 1.830 33.382 31.700 -0.247 0.000 1.094 195 S N -0.639 114.860 115.700 -0.334 0.000 2.547 195 S HA 0.218 4.688 4.470 -0.000 0.000 0.281 195 S C 0.643 175.127 174.600 -0.194 0.000 1.118 195 S CA -0.543 57.373 58.200 -0.474 0.000 0.947 195 S CB 1.044 63.593 63.200 -1.085 0.000 1.053 195 S HN 0.354 nan 8.310 nan 0.000 0.482 196 E N 1.517 121.638 120.200 -0.131 0.000 2.216 196 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 196 E C 1.605 178.164 176.600 -0.069 0.000 0.988 196 E CA 1.403 57.768 56.400 -0.058 0.000 0.834 196 E CB 0.075 29.756 29.700 -0.031 0.000 0.772 196 E HN 0.874 nan 8.360 nan 0.000 0.479 197 T N -1.952 112.542 114.554 -0.100 0.000 2.978 197 T HA -0.056 4.294 4.350 -0.000 0.000 0.262 197 T C 0.719 175.226 174.700 -0.322 0.000 1.063 197 T CA 0.616 62.617 62.100 -0.165 0.000 1.140 197 T CB -0.153 68.647 68.868 -0.113 0.000 0.886 197 T HN 0.068 nan 8.240 nan 0.000 0.470 198 H N 0.713 119.737 119.070 -0.076 0.000 2.418 198 H HA 0.515 5.071 4.556 -0.000 0.000 0.238 198 H C 0.753 176.074 175.328 -0.011 0.000 1.403 198 H CA -0.478 55.573 56.048 0.005 0.000 1.419 198 H CB 0.319 30.135 29.762 0.090 0.000 1.463 198 H HN 0.075 nan 8.280 nan 0.000 0.515 199 L N 0.613 121.877 121.223 0.069 0.000 2.261 199 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 199 L C 1.782 178.727 176.870 0.125 0.000 1.114 199 L CA 1.205 56.091 54.840 0.077 0.000 0.777 199 L CB -0.072 42.017 42.059 0.049 0.000 0.910 199 L HN 0.637 nan 8.230 nan 0.000 0.440 200 D N -1.532 118.958 120.400 0.151 0.000 2.317 200 D HA -0.150 4.489 4.640 -0.000 0.000 0.211 200 D C 2.099 178.594 176.300 0.324 0.000 0.966 200 D CA 0.958 55.073 54.000 0.191 0.000 0.876 200 D CB -0.072 40.791 40.800 0.105 0.000 0.927 200 D HN 0.119 nan 8.370 nan 0.000 0.519 201 S N 0.799 116.688 115.700 0.315 0.000 2.368 201 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 201 S C 2.122 176.817 174.600 0.159 0.000 1.030 201 S CA 1.637 60.051 58.200 0.356 0.000 0.999 201 S CB -0.531 62.910 63.200 0.403 0.000 0.844 201 S HN 0.499 nan 8.310 nan 0.000 0.459 202 M N -0.240 119.446 119.600 0.143 0.000 2.630 202 M HA 0.117 4.597 4.480 -0.000 0.000 0.254 202 M C 1.577 177.938 176.300 0.102 0.000 1.092 202 M CA 1.149 56.525 55.300 0.126 0.000 1.087 202 M CB -0.700 32.062 32.600 0.270 0.000 1.453 202 M HN 0.223 nan 8.290 nan 0.000 0.509 203 I N 1.642 122.216 120.570 0.006 0.000 2.361 203 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 203 I C 2.707 178.570 176.117 -0.423 0.000 1.133 203 I CA 1.272 62.521 61.300 -0.085 0.000 1.413 203 I CB -0.869 37.197 38.000 0.111 0.000 1.073 203 I HN 0.512 nan 8.210 nan 0.000 0.424 204 G N 0.216 108.436 108.800 -0.968 0.000 2.422 204 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 204 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 204 G C 1.518 176.141 174.900 -0.461 0.000 1.146 204 G CA 0.513 44.909 45.100 -1.173 0.000 0.769 204 G HN 0.335 nan 8.290 nan 0.000 0.547 205 Q N -0.100 119.514 119.800 -0.311 0.000 2.432 205 Q HA 0.444 4.784 4.340 -0.000 0.000 0.205 205 Q C 2.455 178.427 176.000 -0.048 0.000 0.945 205 Q CA 0.823 56.492 55.803 -0.222 0.000 0.924 205 Q CB 0.177 28.540 28.738 -0.625 0.000 1.016 205 Q HN 0.449 nan 8.270 nan 0.000 0.503 206 A N 0.209 122.994 122.820 -0.058 0.000 1.984 206 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 206 A C 1.822 179.252 177.584 -0.257 0.000 1.173 206 A CA 0.883 52.785 52.037 -0.225 0.000 0.673 206 A CB -0.198 18.575 19.000 -0.378 0.000 0.830 206 A HN 0.462 nan 8.150 nan 0.000 0.453 207 I N -3.692 116.751 120.570 -0.211 0.000 3.616 207 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 207 I C -0.055 175.987 176.117 -0.126 0.000 1.226 207 I CA -0.146 61.060 61.300 -0.157 0.000 1.394 207 I CB -0.013 37.937 38.000 -0.083 0.000 1.171 207 I HN -0.066 nan 8.210 nan 0.000 0.442 208 L N 3.339 124.484 121.223 -0.130 0.000 2.360 208 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 208 L C 0.531 177.369 176.870 -0.053 0.000 1.121 208 L CA -0.195 54.611 54.840 -0.056 0.000 0.845 208 L CB 0.613 42.659 42.059 -0.022 0.000 1.143 208 L HN 0.275 nan 8.230 nan 0.000 0.452 209 G N 1.825 110.612 108.800 -0.022 0.000 2.568 209 G HA2 0.527 4.487 3.960 -0.000 0.000 0.313 209 G HA3 0.527 4.487 3.960 -0.000 0.000 0.313 209 G C -1.369 173.558 174.900 0.045 0.000 1.227 209 G CA -0.528 44.572 45.100 0.001 0.000 0.979 209 G HN 0.442 nan 8.290 nan 0.000 0.486 210 D N -0.815 119.641 120.400 0.093 0.000 2.181 210 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 210 D C 0.388 176.748 176.300 0.099 0.000 1.020 210 D CA 0.315 54.377 54.000 0.104 0.000 0.891 210 D CB 1.798 42.683 40.800 0.142 0.000 1.187 210 D HN 0.780 nan 8.370 nan 0.000 0.443 211 G N -0.951 107.900 108.800 0.085 0.000 2.442 211 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 211 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 211 G C -1.869 173.149 174.900 0.196 0.000 1.564 211 G CA -0.510 44.670 45.100 0.132 0.000 0.828 211 G HN 0.541 nan 8.290 nan 0.000 0.571 212 A N -0.348 122.630 122.820 0.263 0.000 2.386 212 A HA 1.065 5.385 4.320 -0.000 0.000 0.311 212 A C -0.020 177.655 177.584 0.151 0.000 1.068 212 A CA 0.024 52.165 52.037 0.173 0.000 0.743 212 A CB 1.753 20.793 19.000 0.066 0.000 1.258 212 A HN 2.444 nan 8.150 nan 0.000 0.429 213 A N 0.726 123.605 122.820 0.098 0.000 2.393 213 A HA 0.890 5.210 4.320 -0.000 0.000 0.306 213 A C -0.338 177.143 177.584 -0.172 0.000 1.050 213 A CA 0.070 52.075 52.037 -0.053 0.000 0.724 213 A CB 1.411 20.500 19.000 0.148 0.000 1.248 213 A HN 2.396 nan 8.150 nan 0.000 0.424 214 A N 1.180 123.856 122.820 -0.241 0.000 2.371 214 A HA 0.827 5.147 4.320 -0.000 0.000 0.311 214 A C -0.428 176.963 177.584 -0.322 0.000 1.068 214 A CA -0.141 51.732 52.037 -0.273 0.000 0.744 214 A CB 1.338 20.230 19.000 -0.181 0.000 1.239 214 A HN 2.272 nan 8.150 nan 0.000 0.435 215 V N -0.009 119.673 119.914 -0.387 0.000 2.962 215 V HA 0.750 4.870 4.120 -0.000 0.000 0.313 215 V C -0.904 175.005 176.094 -0.308 0.000 1.099 215 V CA -0.934 61.165 62.300 -0.335 0.000 0.971 215 V CB 1.830 33.416 31.823 -0.395 0.000 1.028 215 V HN 0.676 nan 8.190 nan 0.000 0.430 216 I N 3.391 123.776 120.570 -0.307 0.000 2.354 216 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 216 I C -0.376 175.550 176.117 -0.319 0.000 0.989 216 I CA -0.490 60.536 61.300 -0.456 0.000 1.188 216 I CB 1.688 39.184 38.000 -0.840 0.000 1.342 216 I HN 0.524 nan 8.210 nan 0.000 0.457 217 V N 5.053 124.803 119.914 -0.272 0.000 2.604 217 V HA 0.923 5.043 4.120 -0.000 0.000 0.305 217 V C 0.244 176.260 176.094 -0.130 0.000 1.043 217 V CA -0.411 61.799 62.300 -0.150 0.000 0.888 217 V CB 1.985 33.750 31.823 -0.098 0.000 0.995 217 V HN 0.973 nan 8.190 nan 0.000 0.429 218 G N 2.382 111.146 108.800 -0.060 0.000 2.703 218 G HA2 0.733 4.693 3.960 -0.000 0.000 0.294 218 G HA3 0.733 4.693 3.960 -0.000 0.000 0.294 218 G C -1.162 173.749 174.900 0.018 0.000 1.451 218 G CA -0.013 45.080 45.100 -0.011 0.000 0.869 218 G HN 1.033 nan 8.290 nan 0.000 0.516 219 A N 0.532 123.367 122.820 0.025 0.000 2.282 219 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 219 A C 0.390 177.999 177.584 0.042 0.000 1.121 219 A CA 0.384 52.439 52.037 0.029 0.000 0.836 219 A CB 0.813 19.825 19.000 0.021 0.000 1.146 219 A HN 1.732 nan 8.150 nan 0.000 0.494 220 D N -0.278 120.144 120.400 0.037 0.000 3.133 220 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 220 D C -2.378 173.951 176.300 0.048 0.000 1.136 220 D CA 0.349 54.371 54.000 0.037 0.000 0.898 220 D CB -0.999 39.822 40.800 0.035 0.000 0.959 220 D HN 0.299 nan 8.370 nan 0.000 0.415 221 P HA 0.154 nan 4.420 nan 0.000 0.268 221 P C -0.406 176.919 177.300 0.041 0.000 1.204 221 P CA -0.222 62.913 63.100 0.059 0.000 0.768 221 P CB 0.545 32.274 31.700 0.048 0.000 0.842 222 D N 3.035 123.461 120.400 0.043 0.000 2.453 222 D HA 0.056 4.696 4.640 -0.000 0.000 0.223 222 D C 1.012 177.315 176.300 0.005 0.000 1.183 222 D CA -0.044 53.966 54.000 0.016 0.000 0.933 222 D CB 0.061 40.863 40.800 0.004 0.000 1.038 222 D HN 0.259 nan 8.370 nan 0.000 0.513 223 L N 2.563 123.787 121.223 0.002 0.000 2.551 223 L HA -0.133 4.207 4.340 -0.000 0.000 0.230 223 L C 2.175 179.035 176.870 -0.017 0.000 1.163 223 L CA 1.221 56.057 54.840 -0.006 0.000 0.826 223 L CB -0.586 41.468 42.059 -0.007 0.000 0.943 223 L HN 0.437 nan 8.230 nan 0.000 0.452 224 T N -5.349 109.192 114.554 -0.022 0.000 3.100 224 T HA 0.034 4.384 4.350 -0.000 0.000 0.253 224 T C 1.278 175.951 174.700 -0.045 0.000 1.118 224 T CA 0.710 62.792 62.100 -0.031 0.000 1.058 224 T CB 0.797 69.647 68.868 -0.030 0.000 0.953 224 T HN 0.179 nan 8.240 nan 0.000 0.515 225 V N -0.698 119.185 119.914 -0.052 0.000 3.155 225 V HA 0.357 4.477 4.120 -0.000 0.000 0.225 225 V C -0.435 175.615 176.094 -0.072 0.000 1.462 225 V CA -0.221 62.030 62.300 -0.081 0.000 1.270 225 V CB 0.865 32.611 31.823 -0.128 0.000 1.112 225 V HN 0.383 nan 8.190 nan 0.000 0.479 226 E N 1.517 121.697 120.200 -0.034 0.000 2.301 226 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 226 E C -0.757 175.866 176.600 0.037 0.000 1.030 226 E CA -0.353 56.069 56.400 0.038 0.000 0.852 226 E CB 1.081 30.853 29.700 0.119 0.000 1.060 226 E HN 0.329 nan 8.360 nan 0.000 0.401 227 R N 3.392 123.926 120.500 0.055 0.000 2.412 227 R HA 0.290 4.630 4.340 -0.000 0.000 0.304 227 R C -2.544 173.761 176.300 0.008 0.000 1.066 227 R CA -1.945 54.164 56.100 0.015 0.000 0.923 227 R CB 1.209 31.507 30.300 -0.003 0.000 1.156 227 R HN 0.304 nan 8.270 nan 0.000 0.513 228 P HA 0.054 nan 4.420 nan 0.000 0.266 228 P C 0.089 177.323 177.300 -0.109 0.000 1.195 228 P CA 0.263 63.343 63.100 -0.033 0.000 0.768 228 P CB 0.846 32.524 31.700 -0.035 0.000 0.838 229 I N 0.233 120.720 120.570 -0.138 0.000 3.570 229 I HA 0.211 4.381 4.170 -0.000 0.000 0.270 229 I C 0.074 175.796 176.117 -0.659 0.000 1.162 229 I CA 0.515 61.603 61.300 -0.353 0.000 1.413 229 I CB 0.188 38.074 38.000 -0.189 0.000 1.437 229 I HN 0.159 nan 8.210 nan 0.000 0.457 230 F N 0.777 120.734 119.950 0.012 0.000 2.591 230 F HA 0.407 4.933 4.527 -0.000 0.000 0.309 230 F C -0.382 175.445 175.800 0.044 0.000 1.098 230 F CA -0.890 57.136 58.000 0.043 0.000 0.937 230 F CB 1.639 40.695 39.000 0.093 0.000 1.250 230 F HN -0.184 nan 8.300 nan 0.000 0.447 231 E N 2.837 123.188 120.200 0.251 0.000 2.231 231 E HA 0.482 4.832 4.350 -0.000 0.000 0.277 231 E C -1.079 175.614 176.600 0.154 0.000 0.999 231 E CA -0.737 55.752 56.400 0.148 0.000 0.827 231 E CB 1.826 31.578 29.700 0.087 0.000 1.101 231 E HN 0.455 nan 8.360 nan 0.000 0.393 232 L N 3.838 125.120 121.223 0.098 0.000 2.302 232 L HA 0.134 4.474 4.340 -0.000 0.000 0.285 232 L C 1.017 177.914 176.870 0.044 0.000 1.090 232 L CA -0.379 54.496 54.840 0.057 0.000 0.866 232 L CB 0.512 42.589 42.059 0.030 0.000 1.244 232 L HN 0.486 nan 8.230 nan 0.000 0.435 233 V N 1.200 121.149 119.914 0.059 0.000 2.283 233 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 233 V C 1.069 177.155 176.094 -0.014 0.000 1.039 233 V CA 1.428 63.770 62.300 0.070 0.000 1.016 233 V CB -0.039 31.894 31.823 0.182 0.000 0.650 233 V HN 0.881 nan 8.190 nan 0.000 0.449 234 S N -0.780 114.870 115.700 -0.084 0.000 2.570 234 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 234 S C -0.667 173.836 174.600 -0.161 0.000 1.149 234 S CA -0.067 58.056 58.200 -0.128 0.000 0.837 234 S CB 2.327 65.419 63.200 -0.180 0.000 1.124 234 S HN 0.544 nan 8.310 nan 0.000 0.465 235 T N -1.435 113.033 114.554 -0.143 0.000 2.903 235 T HA 0.932 5.282 4.350 -0.000 0.000 0.299 235 T C -0.484 174.134 174.700 -0.137 0.000 1.093 235 T CA -0.534 61.478 62.100 -0.146 0.000 1.002 235 T CB 1.329 70.131 68.868 -0.111 0.000 1.127 235 T HN 1.947 nan 8.240 nan 0.000 0.488 236 A N 1.271 124.009 122.820 -0.137 0.000 2.606 236 A HA 0.822 5.142 4.320 -0.000 0.000 0.293 236 A C -1.379 176.150 177.584 -0.091 0.000 1.082 236 A CA -0.853 51.119 52.037 -0.110 0.000 0.685 236 A CB 2.102 21.033 19.000 -0.115 0.000 1.284 236 A HN 0.980 nan 8.150 nan 0.000 0.408 237 Q N 0.334 120.086 119.800 -0.079 0.000 2.315 237 Q HA 0.688 5.027 4.340 -0.000 0.000 0.273 237 Q C -1.452 174.503 176.000 -0.075 0.000 1.053 237 Q CA -0.317 55.434 55.803 -0.086 0.000 0.817 237 Q CB 2.434 31.106 28.738 -0.109 0.000 1.326 237 Q HN 0.900 nan 8.270 nan 0.000 0.423 238 T N 2.748 117.260 114.554 -0.071 0.000 2.843 238 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 238 T C -1.367 173.293 174.700 -0.066 0.000 1.232 238 T CA -0.451 61.616 62.100 -0.055 0.000 1.009 238 T CB 1.071 69.925 68.868 -0.023 0.000 1.254 238 T HN 0.529 nan 8.240 nan 0.000 0.504 239 I N 2.890 123.428 120.570 -0.053 0.000 2.354 239 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 239 I C 0.095 176.199 176.117 -0.022 0.000 0.989 239 I CA -1.013 60.259 61.300 -0.046 0.000 1.188 239 I CB 1.875 39.851 38.000 -0.040 0.000 1.342 239 I HN 0.317 nan 8.210 nan 0.000 0.457 240 V N 8.595 128.500 119.914 -0.015 0.000 2.529 240 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 240 V C -1.968 174.124 176.094 -0.003 0.000 1.028 240 V CA -1.054 61.239 62.300 -0.011 0.000 1.074 240 V CB 0.117 31.929 31.823 -0.018 0.000 0.958 240 V HN 0.583 nan 8.190 nan 0.000 0.481 241 P HA 0.114 nan 4.420 nan 0.000 0.268 241 P C 0.276 177.583 177.300 0.011 0.000 1.205 241 P CA 0.042 63.143 63.100 0.002 0.000 0.771 241 P CB 0.184 31.883 31.700 -0.001 0.000 0.858 242 E N 0.142 120.354 120.200 0.020 0.000 2.539 242 E HA -0.219 4.131 4.350 -0.000 0.000 0.253 242 E C 0.090 176.719 176.600 0.048 0.000 1.145 242 E CA 0.856 57.276 56.400 0.034 0.000 0.738 242 E CB -1.921 27.794 29.700 0.025 0.000 1.308 242 E HN 0.556 nan 8.360 nan 0.000 0.409 243 S N -1.161 114.572 115.700 0.055 0.000 2.593 243 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 243 S C 0.242 174.885 174.600 0.072 0.000 0.991 243 S CA -0.372 57.861 58.200 0.054 0.000 0.963 243 S CB 0.173 63.392 63.200 0.030 0.000 0.865 243 S HN 0.431 nan 8.310 nan 0.000 0.488 244 H N 2.135 121.203 119.070 -0.004 0.000 3.125 244 H HA 0.396 4.952 4.556 -0.000 0.000 0.310 244 H C 1.548 176.865 175.328 -0.017 0.000 0.980 244 H CA 1.515 57.556 56.048 -0.011 0.000 1.422 244 H CB -0.145 29.607 29.762 -0.018 0.000 1.432 244 H HN 0.462 nan 8.280 nan 0.000 0.577 245 G N 2.681 111.169 108.800 -0.519 0.000 2.184 245 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 245 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 245 G C 1.292 176.127 174.900 -0.110 0.000 0.975 245 G CA 0.580 45.425 45.100 -0.424 0.000 0.642 245 G HN 1.003 nan 8.290 nan 0.000 0.536 246 A N -0.633 122.174 122.820 -0.023 0.000 1.930 246 A HA 0.491 4.811 4.320 -0.000 0.000 0.217 246 A C 1.165 178.809 177.584 0.100 0.000 1.175 246 A CA 1.501 53.592 52.037 0.091 0.000 0.627 246 A CB 0.011 19.061 19.000 0.083 0.000 0.815 246 A HN 0.931 nan 8.150 nan 0.000 0.443 247 I N 0.167 120.762 120.570 0.041 0.000 2.468 247 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 247 I C -1.040 175.052 176.117 -0.042 0.000 1.038 247 I CA -0.174 61.115 61.300 -0.018 0.000 1.083 247 I CB 1.699 39.687 38.000 -0.020 0.000 1.223 247 I HN 0.192 nan 8.210 nan 0.000 0.443 248 E N 3.832 123.988 120.200 -0.074 0.000 2.343 248 E HA 0.771 5.121 4.350 -0.000 0.000 0.270 248 E C -0.589 175.825 176.600 -0.309 0.000 0.895 248 E CA -0.987 55.294 56.400 -0.199 0.000 0.767 248 E CB 3.111 32.649 29.700 -0.271 0.000 1.248 248 E HN 0.699 nan 8.360 nan 0.000 0.440 249 G N 1.878 110.429 108.800 -0.414 0.000 2.741 249 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 249 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 249 G C -1.402 173.255 174.900 -0.406 0.000 1.457 249 G CA -0.468 44.447 45.100 -0.307 0.000 1.098 249 G HN 0.382 nan 8.290 nan 0.000 0.536 250 H N 1.930 121.024 119.070 0.040 0.000 2.529 250 H HA 0.360 4.915 4.556 -0.000 0.000 0.348 250 H C -0.908 174.420 175.328 0.000 0.000 1.079 250 H CA -0.844 55.203 56.048 -0.002 0.000 1.198 250 H CB 2.597 32.347 29.762 -0.021 0.000 1.521 250 H HN 0.391 nan 8.280 nan 0.000 0.514 251 L N 4.481 125.738 121.223 0.058 0.000 2.312 251 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 251 L C -0.710 176.169 176.870 0.015 0.000 1.091 251 L CA 0.128 54.977 54.840 0.014 0.000 0.846 251 L CB -0.689 41.298 42.059 -0.121 0.000 1.219 251 L HN 0.421 nan 8.230 nan 0.000 0.439 252 L N 2.931 124.172 121.223 0.030 0.000 2.421 252 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 252 L C 1.249 178.114 176.870 -0.008 0.000 1.036 252 L CA -0.788 54.053 54.840 0.002 0.000 0.829 252 L CB 0.698 42.754 42.059 -0.006 0.000 1.437 252 L HN 0.420 nan 8.230 nan 0.000 0.488 253 E N 0.024 120.211 120.200 -0.022 0.000 2.265 253 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 253 E C 1.372 177.961 176.600 -0.018 0.000 0.996 253 E CA 1.303 57.690 56.400 -0.022 0.000 0.832 253 E CB 0.083 29.767 29.700 -0.027 0.000 0.756 253 E HN 0.619 nan 8.360 nan 0.000 0.491 254 S N -0.698 114.983 115.700 -0.031 0.000 2.597 254 S HA 0.398 4.867 4.470 -0.000 0.000 0.224 254 S C 0.822 175.416 174.600 -0.009 0.000 0.955 254 S CA -0.120 58.054 58.200 -0.043 0.000 0.933 254 S CB 0.533 63.665 63.200 -0.113 0.000 0.788 254 S HN 0.341 nan 8.310 nan 0.000 0.488 255 G N 1.039 109.853 108.800 0.023 0.000 2.548 255 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 255 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 255 G C -0.931 174.020 174.900 0.085 0.000 1.308 255 G CA -0.485 44.656 45.100 0.068 0.000 0.924 255 G HN 0.726 nan 8.290 nan 0.000 0.540 256 L N 1.562 122.865 121.223 0.133 0.000 2.313 256 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 256 L C 1.341 178.299 176.870 0.148 0.000 1.092 256 L CA 0.504 55.443 54.840 0.164 0.000 0.831 256 L CB 0.650 42.849 42.059 0.233 0.000 1.159 256 L HN 1.384 nan 8.230 nan 0.000 0.442 257 S N 4.242 120.018 115.700 0.127 0.000 2.617 257 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 257 S C -0.439 174.286 174.600 0.208 0.000 1.292 257 S CA -0.504 57.781 58.200 0.141 0.000 1.010 257 S CB 0.803 64.075 63.200 0.120 0.000 0.944 257 S HN 0.485 nan 8.310 nan 0.000 0.536 258 F N 2.032 122.039 119.950 0.094 0.000 2.507 258 F HA 0.415 4.941 4.527 -0.000 0.000 0.328 258 F C -0.344 175.553 175.800 0.162 0.000 1.136 258 F CA -0.501 57.563 58.000 0.107 0.000 0.930 258 F CB 1.431 40.492 39.000 0.101 0.000 1.166 258 F HN 0.859 nan 8.300 nan 0.000 0.436 259 H N 7.406 126.305 119.070 -0.285 0.000 2.744 259 H HA 0.564 5.120 4.556 -0.000 0.000 0.339 259 H C -2.118 173.037 175.328 -0.288 0.000 1.004 259 H CA -0.701 55.269 56.048 -0.128 0.000 1.257 259 H CB 2.026 31.753 29.762 -0.059 0.000 1.552 259 H HN 0.754 nan 8.280 nan 0.000 0.522 260 L N 7.032 127.999 121.223 -0.427 0.000 2.491 260 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 260 L C -1.689 175.094 176.870 -0.145 0.000 0.971 260 L CA -0.471 54.227 54.840 -0.237 0.000 0.857 260 L CB 1.307 43.310 42.059 -0.094 0.000 1.226 260 L HN 0.600 nan 8.230 nan 0.000 0.408 261 Y N 3.440 123.608 120.300 -0.221 0.000 2.301 261 Y HA 0.189 4.739 4.550 -0.000 0.000 0.328 261 Y C 1.426 177.285 175.900 -0.068 0.000 1.242 261 Y CA -0.106 57.915 58.100 -0.132 0.000 1.323 261 Y CB 1.313 39.749 38.460 -0.039 0.000 1.266 261 Y HN 0.738 nan 8.280 nan 0.000 0.527 262 K N -0.785 119.285 120.400 -0.551 0.000 2.442 262 K HA -0.114 4.206 4.320 -0.000 0.000 0.198 262 K C 1.076 177.528 176.600 -0.247 0.000 1.044 262 K CA 1.649 57.708 56.287 -0.380 0.000 0.948 262 K CB -0.447 31.786 32.500 -0.445 0.000 0.762 262 K HN 0.715 nan 8.250 nan 0.000 0.472 263 T N -1.939 112.506 114.554 -0.182 0.000 3.088 263 T HA 0.056 4.406 4.350 -0.000 0.000 0.259 263 T C 1.890 176.579 174.700 -0.019 0.000 1.122 263 T CA 0.255 62.333 62.100 -0.036 0.000 1.095 263 T CB -0.216 68.721 68.868 0.115 0.000 0.930 263 T HN 0.009 nan 8.240 nan 0.000 0.508 264 V N 2.845 122.748 119.914 -0.018 0.000 2.282 264 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 264 V C -0.064 175.975 176.094 -0.091 0.000 1.057 264 V CA 2.026 64.305 62.300 -0.036 0.000 1.032 264 V CB -1.573 30.241 31.823 -0.016 0.000 0.645 264 V HN 0.417 nan 8.190 nan 0.000 0.447 265 P HA -0.123 nan 4.420 nan 0.000 0.217 265 P C 1.960 179.181 177.300 -0.131 0.000 1.150 265 P CA 2.135 65.160 63.100 -0.126 0.000 0.832 265 P CB -0.259 31.382 31.700 -0.098 0.000 0.787 266 T N -2.766 111.730 114.554 -0.097 0.000 2.857 266 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 266 T C 1.869 176.519 174.700 -0.085 0.000 1.048 266 T CA 0.874 62.924 62.100 -0.083 0.000 1.139 266 T CB -1.311 67.522 68.868 -0.058 0.000 0.874 266 T HN -0.006 nan 8.240 nan 0.000 0.455 267 L N 0.068 121.245 121.223 -0.077 0.000 2.046 267 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 267 L C 2.728 179.527 176.870 -0.119 0.000 1.077 267 L CA 1.215 56.014 54.840 -0.069 0.000 0.747 267 L CB -0.469 41.567 42.059 -0.037 0.000 0.896 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 I N -0.735 119.720 120.570 -0.193 0.000 2.193 268 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 268 I C 2.767 178.701 176.117 -0.305 0.000 1.084 268 I CA 1.462 62.566 61.300 -0.326 0.000 1.365 268 I CB -0.323 37.323 38.000 -0.590 0.000 1.064 268 I HN 0.308 nan 8.210 nan 0.000 0.410 269 S N 0.475 116.021 115.700 -0.257 0.000 2.399 269 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 269 S C 1.511 176.035 174.600 -0.128 0.000 1.022 269 S CA 1.618 59.702 58.200 -0.194 0.000 0.983 269 S CB -0.941 62.165 63.200 -0.156 0.000 0.803 269 S HN 0.490 nan 8.310 nan 0.000 0.480 270 N N 1.279 119.917 118.700 -0.103 0.000 2.467 270 N HA 0.132 4.872 4.740 -0.000 0.000 0.184 270 N C 1.316 176.792 175.510 -0.056 0.000 1.106 270 N CA 0.576 53.587 53.050 -0.063 0.000 0.892 270 N CB -0.080 38.379 38.487 -0.047 0.000 0.969 270 N HN 0.508 nan 8.380 nan 0.000 0.454 271 N N -0.062 118.588 118.700 -0.082 0.000 2.227 271 N HA 0.152 4.892 4.740 -0.000 0.000 0.196 271 N C 1.092 176.557 175.510 -0.075 0.000 1.142 271 N CA 0.013 53.025 53.050 -0.064 0.000 0.887 271 N CB 0.345 38.796 38.487 -0.060 0.000 1.022 271 N HN -0.034 nan 8.380 nan 0.000 0.500 272 I N 1.248 121.742 120.570 -0.126 0.000 2.264 272 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 272 I C 1.752 177.808 176.117 -0.103 0.000 1.111 272 I CA 1.302 62.505 61.300 -0.161 0.000 1.382 272 I CB -0.719 37.150 38.000 -0.219 0.000 1.060 272 I HN 0.234 nan 8.210 nan 0.000 0.418 273 K N -0.034 120.315 120.400 -0.085 0.000 2.147 273 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 273 K C 2.018 178.596 176.600 -0.038 0.000 1.049 273 K CA 1.573 57.808 56.287 -0.087 0.000 0.936 273 K CB -0.155 32.370 32.500 0.043 0.000 0.722 273 K HN 0.318 nan 8.250 nan 0.000 0.446 274 T N 0.508 115.057 114.554 -0.008 0.000 2.812 274 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 274 T C 2.086 176.795 174.700 0.015 0.000 1.042 274 T CA 1.003 63.114 62.100 0.017 0.000 1.140 274 T CB -0.303 68.573 68.868 0.013 0.000 0.870 274 T HN 0.297 nan 8.240 nan 0.000 0.445 275 C N 1.051 120.367 119.300 0.025 0.000 2.429 275 C HA 0.097 4.557 4.460 -0.000 0.000 0.277 275 C C 2.694 177.713 174.990 0.048 0.000 1.262 275 C CA 0.308 59.376 59.018 0.084 0.000 1.733 275 C CB -1.366 26.523 27.740 0.249 0.000 2.010 275 C HN 0.499 nan 8.230 nan 0.000 0.483 276 L N 0.339 121.540 121.223 -0.036 0.000 2.056 276 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 276 L C 2.794 179.619 176.870 -0.076 0.000 1.078 276 L CA 1.633 56.329 54.840 -0.241 0.000 0.749 276 L CB -0.645 40.772 42.059 -1.070 0.000 0.901 276 L HN 0.344 nan 8.230 nan 0.000 0.433 277 S N -0.344 115.363 115.700 0.012 0.000 2.368 277 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 277 S C 1.615 176.297 174.600 0.136 0.000 1.029 277 S CA 1.575 59.915 58.200 0.233 0.000 0.988 277 S CB -0.186 63.138 63.200 0.207 0.000 0.838 277 S HN 0.392 nan 8.310 nan 0.000 0.462 278 D N 1.150 121.578 120.400 0.046 0.000 2.144 278 D HA 0.048 4.688 4.640 -0.000 0.000 0.200 278 D C 2.043 178.297 176.300 -0.077 0.000 0.978 278 D CA 1.259 55.254 54.000 -0.008 0.000 0.833 278 D CB -0.435 40.352 40.800 -0.023 0.000 0.961 278 D HN 0.492 nan 8.370 nan 0.000 0.470 279 A N -0.611 122.127 122.820 -0.137 0.000 1.935 279 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 279 A C 1.617 178.873 177.584 -0.546 0.000 1.178 279 A CA 0.537 52.341 52.037 -0.388 0.000 0.640 279 A CB -0.399 18.263 19.000 -0.563 0.000 0.825 279 A HN 0.144 nan 8.150 nan 0.000 0.447 280 F N -0.391 119.542 119.950 -0.029 0.000 2.731 280 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 280 F C 2.322 178.127 175.800 0.009 0.000 1.106 280 F CA 1.013 59.019 58.000 0.011 0.000 1.329 280 F CB -0.247 38.882 39.000 0.215 0.000 1.100 280 F HN 0.047 nan 8.300 nan 0.000 0.592 281 T N 0.823 115.479 114.554 0.170 0.000 2.788 281 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 281 T C -0.568 174.136 174.700 0.007 0.000 1.044 281 T CA 1.257 63.412 62.100 0.093 0.000 1.139 281 T CB -1.066 67.856 68.868 0.090 0.000 0.867 281 T HN 0.084 nan 8.240 nan 0.000 0.454 282 P HA 0.116 nan 4.420 nan 0.000 0.226 282 P C 0.730 177.972 177.300 -0.097 0.000 1.153 282 P CA 0.614 63.675 63.100 -0.066 0.000 0.777 282 P CB -0.021 31.627 31.700 -0.088 0.000 0.794 283 L N -1.833 119.310 121.223 -0.133 0.000 2.640 283 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 283 L C 0.053 176.820 176.870 -0.172 0.000 1.123 283 L CA 0.380 55.085 54.840 -0.226 0.000 0.900 283 L CB -1.399 40.410 42.059 -0.416 0.000 1.146 283 L HN -0.073 nan 8.230 nan 0.000 0.484 284 N N -0.391 118.261 118.700 -0.079 0.000 2.735 284 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 284 N C -0.459 175.007 175.510 -0.074 0.000 1.083 284 N CA 0.433 53.449 53.050 -0.057 0.000 0.703 284 N CB -1.380 37.075 38.487 -0.052 0.000 1.005 284 N HN 0.266 nan 8.380 nan 0.000 0.550 285 I N -0.011 120.531 120.570 -0.047 0.000 2.378 285 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 285 I C 0.995 176.994 176.117 -0.197 0.000 0.992 285 I CA -0.303 60.934 61.300 -0.105 0.000 1.154 285 I CB 1.725 39.670 38.000 -0.091 0.000 1.315 285 I HN 0.204 nan 8.210 nan 0.000 0.448 286 S N 1.455 116.881 115.700 -0.457 0.000 2.628 286 S HA 0.123 4.593 4.470 -0.000 0.000 0.246 286 S C 0.279 174.075 174.600 -1.340 0.000 1.062 286 S CA -0.339 57.328 58.200 -0.889 0.000 1.028 286 S CB 0.158 63.085 63.200 -0.454 0.000 0.985 286 S HN 0.597 nan 8.310 nan 0.000 0.551 287 D N 1.258 121.206 120.400 -0.752 0.000 2.365 287 D HA 0.257 4.897 4.640 -0.000 0.000 0.237 287 D C -0.030 176.075 176.300 -0.325 0.000 1.190 287 D CA -0.580 53.111 54.000 -0.515 0.000 0.867 287 D CB 0.221 40.885 40.800 -0.227 0.000 1.050 287 D HN 0.450 nan 8.370 nan 0.000 0.491 288 W N 2.491 123.807 121.300 0.026 0.000 2.699 288 W HA 0.032 4.692 4.660 -0.000 0.000 0.249 288 W C 1.661 178.313 176.519 0.221 0.000 1.280 288 W CA -0.704 56.719 57.345 0.130 0.000 1.345 288 W CB 0.110 29.721 29.460 0.252 0.000 1.128 288 W HN 0.326 nan 8.180 nan 0.000 0.642 289 N N 0.158 119.003 118.700 0.242 0.000 2.422 289 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 289 N C 1.694 177.306 175.510 0.170 0.000 1.080 289 N CA 1.343 54.496 53.050 0.172 0.000 0.893 289 N CB -0.101 38.432 38.487 0.076 0.000 0.973 289 N HN 0.105 nan 8.380 nan 0.000 0.456 290 S N -0.400 115.383 115.700 0.139 0.000 2.603 290 S HA 0.157 4.627 4.470 -0.000 0.000 0.220 290 S C 0.767 175.477 174.600 0.184 0.000 0.967 290 S CA -0.161 58.118 58.200 0.132 0.000 0.920 290 S CB -0.068 63.176 63.200 0.073 0.000 0.773 290 S HN 0.067 nan 8.310 nan 0.000 0.529 291 L N 1.921 123.268 121.223 0.208 0.000 2.344 291 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 291 L C -0.178 176.881 176.870 0.316 0.000 1.035 291 L CA -1.508 53.408 54.840 0.127 0.000 0.807 291 L CB 1.012 43.001 42.059 -0.116 0.000 1.237 291 L HN 0.302 nan 8.230 nan 0.000 0.442 292 F N -1.147 118.946 119.950 0.238 0.000 2.384 292 F HA 0.556 5.083 4.527 -0.000 0.000 0.338 292 F C -0.958 174.983 175.800 0.234 0.000 1.103 292 F CA -0.981 57.180 58.000 0.268 0.000 1.157 292 F CB 0.399 39.517 39.000 0.197 0.000 1.167 292 F HN 0.216 nan 8.300 nan 0.000 0.529 293 W N 4.329 125.771 121.300 0.236 0.000 2.532 293 W HA 0.666 5.326 4.660 -0.000 0.000 0.321 293 W C -1.144 175.464 176.519 0.148 0.000 1.037 293 W CA -0.887 56.544 57.345 0.142 0.000 1.220 293 W CB 1.829 31.375 29.460 0.144 0.000 1.361 293 W HN 0.388 nan 8.180 nan 0.000 0.468 294 I N 4.282 124.982 120.570 0.217 0.000 2.495 294 I HA 0.483 4.653 4.170 -0.000 0.000 0.277 294 I C -0.026 176.160 176.117 0.114 0.000 1.045 294 I CA -0.595 60.778 61.300 0.121 0.000 1.135 294 I CB 0.484 38.466 38.000 -0.030 0.000 1.241 294 I HN 0.438 nan 8.210 nan 0.000 0.469 295 A N 3.969 126.922 122.820 0.222 0.000 2.337 295 A HA 0.533 4.853 4.320 -0.000 0.000 0.329 295 A C -0.724 176.915 177.584 0.092 0.000 1.146 295 A CA -0.567 51.603 52.037 0.222 0.000 0.800 295 A CB 0.618 19.905 19.000 0.479 0.000 1.220 295 A HN 0.721 nan 8.150 nan 0.000 0.472 296 H N 3.501 122.490 119.070 -0.135 0.000 2.975 296 H HA 0.295 4.851 4.556 -0.000 0.000 0.303 296 H C -2.094 173.339 175.328 0.176 0.000 1.023 296 H CA -1.236 54.781 56.048 -0.052 0.000 1.473 296 H CB 0.723 30.391 29.762 -0.157 0.000 1.498 296 H HN 0.302 nan 8.280 nan 0.000 0.549 297 P HA 0.115 nan 4.420 nan 0.000 0.231 297 P C 0.830 177.938 177.300 -0.320 0.000 1.811 297 P CA -0.036 62.918 63.100 -0.243 0.000 1.051 297 P CB 0.280 31.895 31.700 -0.141 0.000 1.951 298 G N 1.516 110.231 108.800 -0.141 0.000 2.470 298 G HA2 0.148 4.108 3.960 -0.000 0.000 0.220 298 G HA3 0.148 4.108 3.960 -0.000 0.000 0.220 298 G C 0.693 175.623 174.900 0.050 0.000 1.121 298 G CA 0.542 45.688 45.100 0.076 0.000 0.766 298 G HN 0.680 nan 8.290 nan 0.000 0.553 299 G N -1.730 107.072 108.800 0.004 0.000 2.387 299 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 299 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 299 G C -2.286 172.599 174.900 -0.025 0.000 1.509 299 G CA -0.019 45.074 45.100 -0.011 0.000 0.806 299 G HN -0.155 nan 8.290 nan 0.000 0.546 300 P HA -0.033 nan 4.420 nan 0.000 0.221 300 P C 1.826 179.101 177.300 -0.042 0.000 1.150 300 P CA 1.568 64.647 63.100 -0.035 0.000 0.800 300 P CB 0.289 31.966 31.700 -0.039 0.000 0.787 301 A N 0.214 123.006 122.820 -0.047 0.000 1.930 301 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 301 A C 2.341 179.881 177.584 -0.073 0.000 1.175 301 A CA 1.158 53.160 52.037 -0.058 0.000 0.627 301 A CB -1.435 17.530 19.000 -0.059 0.000 0.815 301 A HN 0.122 nan 8.150 nan 0.000 0.443 302 I N -0.291 120.234 120.570 -0.076 0.000 2.202 302 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 302 I C 2.306 178.368 176.117 -0.090 0.000 1.091 302 I CA 1.059 62.288 61.300 -0.118 0.000 1.368 302 I CB -0.351 37.569 38.000 -0.133 0.000 1.058 302 I HN 0.281 nan 8.210 nan 0.000 0.410 303 L N 0.156 121.354 121.223 -0.041 0.000 2.056 303 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 303 L C 2.117 178.950 176.870 -0.061 0.000 1.078 303 L CA 1.176 56.001 54.840 -0.026 0.000 0.749 303 L CB -0.743 41.315 42.059 -0.003 0.000 0.901 303 L HN 0.246 nan 8.230 nan 0.000 0.433 304 D N -0.141 120.222 120.400 -0.061 0.000 2.117 304 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 304 D C 2.333 178.587 176.300 -0.077 0.000 0.982 304 D CA 1.111 55.072 54.000 -0.065 0.000 0.828 304 D CB -0.096 40.671 40.800 -0.055 0.000 0.967 304 D HN 0.374 nan 8.370 nan 0.000 0.464 305 Q N 0.050 119.800 119.800 -0.083 0.000 2.172 305 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 305 Q C 2.285 178.223 176.000 -0.103 0.000 0.964 305 Q CA 0.482 56.232 55.803 -0.089 0.000 0.855 305 Q CB 0.286 28.968 28.738 -0.094 0.000 0.918 305 Q HN 0.125 nan 8.270 nan 0.000 0.444 306 V N 0.339 120.180 119.914 -0.121 0.000 2.358 306 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 306 V C 2.107 178.097 176.094 -0.174 0.000 1.047 306 V CA 2.056 64.273 62.300 -0.139 0.000 1.035 306 V CB -0.602 31.152 31.823 -0.116 0.000 0.658 306 V HN 0.405 nan 8.190 nan 0.000 0.452 307 T N 0.403 114.851 114.554 -0.176 0.000 2.746 307 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 307 T C 2.024 176.650 174.700 -0.124 0.000 1.039 307 T CA 1.670 63.656 62.100 -0.190 0.000 1.142 307 T CB -0.362 68.416 68.868 -0.150 0.000 0.866 307 T HN 0.563 nan 8.240 nan 0.000 0.444 308 A N 1.694 124.460 122.820 -0.090 0.000 1.872 308 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 308 A C 2.227 179.786 177.584 -0.041 0.000 1.187 308 A CA 1.331 53.333 52.037 -0.059 0.000 0.614 308 A CB -0.320 18.649 19.000 -0.053 0.000 0.826 308 A HN 0.444 nan 8.150 nan 0.000 0.442 309 K N -0.512 119.861 120.400 -0.045 0.000 2.228 309 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 309 K C 1.483 178.091 176.600 0.014 0.000 1.051 309 K CA 1.000 57.275 56.287 -0.020 0.000 0.960 309 K CB 0.015 32.495 32.500 -0.034 0.000 0.743 309 K HN 0.288 nan 8.250 nan 0.000 0.458 310 V N 0.092 120.007 119.914 0.001 0.000 3.235 310 V HA 0.066 4.186 4.120 -0.000 0.000 0.259 310 V C 1.107 177.283 176.094 0.137 0.000 1.133 310 V CA 0.970 63.319 62.300 0.082 0.000 1.128 310 V CB 0.028 31.853 31.823 0.005 0.000 0.757 310 V HN 0.578 nan 8.190 nan 0.000 0.469 311 G N 0.928 109.748 108.800 0.034 0.000 2.171 311 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.238 311 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.238 311 G C -0.076 174.821 174.900 -0.004 0.000 1.039 311 G CA 0.044 45.160 45.100 0.026 0.000 0.759 311 G HN 0.425 nan 8.290 nan 0.000 0.501 312 L N -0.022 121.151 121.223 -0.084 0.000 2.436 312 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 312 L C 1.142 177.950 176.870 -0.103 0.000 1.168 312 L CA -0.644 54.108 54.840 -0.147 0.000 0.815 312 L CB 0.553 42.390 42.059 -0.370 0.000 1.109 312 L HN 0.257 nan 8.230 nan 0.000 0.462 313 E N 1.387 121.541 120.200 -0.077 0.000 2.398 313 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 313 E C 0.552 177.116 176.600 -0.059 0.000 1.046 313 E CA -0.098 56.275 56.400 -0.045 0.000 0.908 313 E CB 0.959 30.649 29.700 -0.016 0.000 0.963 313 E HN 0.397 nan 8.360 nan 0.000 0.431 314 K N 1.739 122.115 120.400 -0.041 0.000 2.089 314 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 314 K C 0.893 177.474 176.600 -0.031 0.000 1.048 314 K CA 1.468 57.732 56.287 -0.038 0.000 0.926 314 K CB 0.215 32.701 32.500 -0.024 0.000 0.714 314 K HN 0.362 nan 8.250 nan 0.000 0.448 315 E N 0.097 120.288 120.200 -0.014 0.000 2.444 315 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 315 E C 1.100 177.710 176.600 0.016 0.000 1.041 315 E CA 0.199 56.602 56.400 0.005 0.000 0.883 315 E CB 0.702 30.413 29.700 0.019 0.000 1.024 315 E HN 0.143 nan 8.360 nan 0.000 0.470 316 K N 0.885 121.275 120.400 -0.017 0.000 2.097 316 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 316 K C 1.360 177.980 176.600 0.034 0.000 1.049 316 K CA 0.917 57.198 56.287 -0.011 0.000 0.933 316 K CB -0.091 32.323 32.500 -0.144 0.000 0.717 316 K HN 0.112 nan 8.250 nan 0.000 0.442 317 L N 0.928 122.148 121.223 -0.006 0.000 2.783 317 L HA 0.185 4.525 4.340 -0.000 0.000 0.236 317 L C 1.662 178.573 176.870 0.068 0.000 1.225 317 L CA -0.167 54.707 54.840 0.056 0.000 1.026 317 L CB -0.008 42.058 42.059 0.013 0.000 1.314 317 L HN 0.169 nan 8.230 nan 0.000 0.489 318 K N 0.441 120.881 120.400 0.067 0.000 2.020 318 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 318 K C 1.845 178.494 176.600 0.082 0.000 1.050 318 K CA 1.732 58.058 56.287 0.064 0.000 0.929 318 K CB 0.073 32.610 32.500 0.062 0.000 0.714 318 K HN 0.204 nan 8.250 nan 0.000 0.443 319 V N 0.795 120.774 119.914 0.108 0.000 2.358 319 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 319 V C 2.232 178.400 176.094 0.124 0.000 1.047 319 V CA 2.230 64.603 62.300 0.121 0.000 1.035 319 V CB -0.636 31.269 31.823 0.137 0.000 0.658 319 V HN 0.467 nan 8.190 nan 0.000 0.452 320 T N -0.150 114.477 114.554 0.123 0.000 2.684 320 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 320 T C 2.078 176.824 174.700 0.077 0.000 1.036 320 T CA 1.618 63.782 62.100 0.107 0.000 1.148 320 T CB -0.242 68.703 68.868 0.128 0.000 0.863 320 T HN 0.434 nan 8.240 nan 0.000 0.436 321 R N 0.518 121.057 120.500 0.065 0.000 2.115 321 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 321 R C 2.624 178.952 176.300 0.047 0.000 1.111 321 R CA 1.065 57.189 56.100 0.041 0.000 0.976 321 R CB -0.212 30.105 30.300 0.028 0.000 0.870 321 R HN 0.274 nan 8.270 nan 0.000 0.445 322 Q N 0.706 120.547 119.800 0.069 0.000 2.119 322 Q HA -0.076 4.263 4.340 -0.000 0.000 0.201 322 Q C 1.912 177.977 176.000 0.109 0.000 0.972 322 Q CA 1.378 57.227 55.803 0.077 0.000 0.847 322 Q CB 0.018 28.811 28.738 0.091 0.000 0.903 322 Q HN 0.101 nan 8.270 nan 0.000 0.433 323 V N 0.401 120.411 119.914 0.160 0.000 2.427 323 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 323 V C 2.141 178.346 176.094 0.185 0.000 1.051 323 V CA 1.393 63.854 62.300 0.268 0.000 1.048 323 V CB -0.562 31.411 31.823 0.250 0.000 0.666 323 V HN 0.394 nan 8.190 nan 0.000 0.456 324 L N 0.449 121.718 121.223 0.076 0.000 2.083 324 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 324 L C 2.383 179.252 176.870 -0.002 0.000 1.083 324 L CA 2.138 56.988 54.840 0.017 0.000 0.752 324 L CB -0.700 41.351 42.059 -0.013 0.000 0.899 324 L HN 0.244 nan 8.230 nan 0.000 0.433 325 K N -0.906 119.494 120.400 0.000 0.000 2.057 325 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 325 K C 1.462 178.014 176.600 -0.079 0.000 1.050 325 K CA 1.778 58.047 56.287 -0.030 0.000 0.935 325 K CB -0.057 32.437 32.500 -0.011 0.000 0.715 325 K HN 0.366 nan 8.250 nan 0.000 0.439 326 D N -1.250 119.084 120.400 -0.111 0.000 2.289 326 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 326 D C 0.631 176.613 176.300 -0.529 0.000 0.966 326 D CA 0.982 54.776 54.000 -0.343 0.000 0.868 326 D CB 0.337 40.850 40.800 -0.477 0.000 0.943 326 D HN 0.357 nan 8.370 nan 0.000 0.514 327 Y N -0.900 119.403 120.300 0.004 0.000 2.515 327 Y HA 0.342 4.892 4.550 -0.000 0.000 0.267 327 Y C 1.409 177.250 175.900 -0.097 0.000 1.058 327 Y CA 0.017 58.111 58.100 -0.011 0.000 1.231 327 Y CB 1.011 39.390 38.460 -0.134 0.000 1.350 327 Y HN -0.033 nan 8.280 nan 0.000 0.554 328 G N 1.737 110.552 108.800 0.025 0.000 2.681 328 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 328 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 328 G C -0.744 174.133 174.900 -0.037 0.000 1.353 328 G CA -0.369 44.707 45.100 -0.040 0.000 0.872 328 G HN 0.254 nan 8.290 nan 0.000 0.557 329 N N 0.637 119.313 118.700 -0.040 0.000 2.439 329 N HA 0.424 5.164 4.740 -0.000 0.000 0.243 329 N C 0.891 176.417 175.510 0.027 0.000 1.088 329 N CA -0.192 52.856 53.050 -0.004 0.000 0.940 329 N CB 0.093 38.604 38.487 0.039 0.000 1.180 329 N HN 0.476 nan 8.380 nan 0.000 0.505 330 M N 2.344 121.942 119.600 -0.003 0.000 2.859 330 M HA 0.113 4.593 4.480 -0.000 0.000 0.297 330 M C 0.703 177.035 176.300 0.053 0.000 1.268 330 M CA -0.331 54.955 55.300 -0.023 0.000 1.003 330 M CB -0.294 32.184 32.600 -0.204 0.000 1.308 330 M HN 0.470 nan 8.290 nan 0.000 0.502 331 S N 0.524 116.305 115.700 0.135 0.000 4.050 331 S HA -0.285 4.185 4.470 -0.000 0.000 0.602 331 S C 1.429 176.021 174.600 -0.013 0.000 2.030 331 S CA 1.853 60.098 58.200 0.074 0.000 4.208 331 S CB -1.239 61.977 63.200 0.027 0.000 0.290 331 S HN 0.778 nan 8.310 nan 0.000 0.615 332 S N 1.867 117.528 115.700 -0.066 0.000 2.442 332 S HA 0.117 4.587 4.470 -0.000 0.000 0.236 332 S C 1.734 176.389 174.600 0.092 0.000 1.007 332 S CA 1.340 59.503 58.200 -0.062 0.000 0.965 332 S CB -0.606 62.553 63.200 -0.069 0.000 0.773 332 S HN 1.232 nan 8.310 nan 0.000 0.504 333 A N 1.656 124.573 122.820 0.161 0.000 2.067 333 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 333 A C 2.299 180.079 177.584 0.327 0.000 1.156 333 A CA 1.424 53.664 52.037 0.338 0.000 0.683 333 A CB -1.370 17.822 19.000 0.319 0.000 0.808 333 A HN 0.597 nan 8.150 nan 0.000 0.455 334 T N 0.776 115.400 114.554 0.116 0.000 2.665 334 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 334 T C 1.919 176.659 174.700 0.067 0.000 1.035 334 T CA 2.140 64.266 62.100 0.042 0.000 1.151 334 T CB -1.196 67.706 68.868 0.057 0.000 0.862 334 T HN 0.711 nan 8.240 nan 0.000 0.438 335 V N -0.672 119.197 119.914 -0.075 0.000 2.594 335 V HA -0.091 4.029 4.120 -0.000 0.000 0.253 335 V C 2.071 177.988 176.094 -0.295 0.000 1.069 335 V CA 1.432 63.581 62.300 -0.252 0.000 1.082 335 V CB -1.486 30.062 31.823 -0.459 0.000 0.680 335 V HN 0.433 nan 8.190 nan 0.000 0.469 336 F N -0.679 119.344 119.950 0.122 0.000 2.416 336 F HA 0.217 4.744 4.527 -0.000 0.000 0.296 336 F C 2.081 177.935 175.800 0.091 0.000 1.099 336 F CA 1.141 59.187 58.000 0.077 0.000 1.427 336 F CB -0.448 38.572 39.000 0.033 0.000 1.079 336 F HN 0.071 nan 8.300 nan 0.000 0.536 337 F N 0.295 120.286 119.950 0.068 0.000 2.206 337 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 337 F C 2.173 177.990 175.800 0.029 0.000 1.090 337 F CA 0.987 58.973 58.000 -0.023 0.000 1.323 337 F CB -0.419 38.474 39.000 -0.177 0.000 1.028 337 F HN -0.115 nan 8.300 nan 0.000 0.492 338 I N -0.673 120.034 120.570 0.229 0.000 2.252 338 I HA -0.329 3.840 4.170 -0.000 0.000 0.245 338 I C 2.522 178.714 176.117 0.125 0.000 1.102 338 I CA 1.201 62.593 61.300 0.153 0.000 1.385 338 I CB -0.412 37.645 38.000 0.095 0.000 1.064 338 I HN 0.170 nan 8.210 nan 0.000 0.414 339 M N 0.544 120.199 119.600 0.092 0.000 2.117 339 M HA -0.264 4.216 4.480 -0.000 0.000 0.262 339 M C 1.940 178.370 176.300 0.217 0.000 1.065 339 M CA 1.997 57.351 55.300 0.090 0.000 1.114 339 M CB -0.235 32.418 32.600 0.088 0.000 1.361 339 M HN 0.175 nan 8.290 nan 0.000 0.408 340 D N 0.026 120.526 120.400 0.167 0.000 2.097 340 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 340 D C 1.806 178.175 176.300 0.114 0.000 0.989 340 D CA 1.493 55.561 54.000 0.114 0.000 0.827 340 D CB -0.073 40.730 40.800 0.006 0.000 0.966 340 D HN 0.349 nan 8.370 nan 0.000 0.456 341 E N -0.259 120.022 120.200 0.134 0.000 2.150 341 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 341 E C 2.182 178.857 176.600 0.126 0.000 0.985 341 E CA 0.655 57.138 56.400 0.138 0.000 0.814 341 E CB -0.340 29.469 29.700 0.182 0.000 0.752 341 E HN 0.350 nan 8.360 nan 0.000 0.466 342 M N 0.303 119.989 119.600 0.144 0.000 2.086 342 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 342 M C 1.953 178.322 176.300 0.114 0.000 1.067 342 M CA 2.107 57.490 55.300 0.137 0.000 1.116 342 M CB -0.082 32.611 32.600 0.154 0.000 1.348 342 M HN 0.060 nan 8.290 nan 0.000 0.407 343 R N 0.143 120.728 120.500 0.141 0.000 2.148 343 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 343 R C 1.983 178.286 176.300 0.005 0.000 1.103 343 R CA 1.668 57.785 56.100 0.028 0.000 0.983 343 R CB -0.928 29.350 30.300 -0.036 0.000 0.874 343 R HN 0.384 nan 8.270 nan 0.000 0.451 344 K N 0.802 121.225 120.400 0.039 0.000 2.031 344 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 344 K C 1.548 178.166 176.600 0.031 0.000 1.049 344 K CA 1.040 57.345 56.287 0.030 0.000 0.939 344 K CB 0.109 32.637 32.500 0.048 0.000 0.717 344 K HN 0.006 nan 8.250 nan 0.000 0.438 345 K N 0.486 120.914 120.400 0.047 0.000 2.148 345 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 345 K C 2.160 178.777 176.600 0.028 0.000 1.050 345 K CA 1.059 57.373 56.287 0.045 0.000 0.942 345 K CB -0.088 32.450 32.500 0.062 0.000 0.724 345 K HN 0.091 nan 8.250 nan 0.000 0.446 346 S N 1.675 117.385 115.700 0.017 0.000 2.383 346 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 346 S C 1.865 176.456 174.600 -0.015 0.000 1.026 346 S CA 0.822 59.019 58.200 -0.005 0.000 0.981 346 S CB -0.178 63.000 63.200 -0.037 0.000 0.818 346 S HN 0.185 nan 8.310 nan 0.000 0.472 347 L N 2.008 123.220 121.223 -0.019 0.000 2.027 347 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 347 L C 2.004 178.870 176.870 -0.007 0.000 1.074 347 L CA 1.808 56.636 54.840 -0.021 0.000 0.745 347 L CB -0.620 41.424 42.059 -0.024 0.000 0.898 347 L HN 0.212 nan 8.230 nan 0.000 0.433 348 E N -0.449 119.753 120.200 0.004 0.000 2.150 348 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 348 E C 1.495 178.102 176.600 0.011 0.000 0.985 348 E CA 1.379 57.785 56.400 0.010 0.000 0.814 348 E CB -0.214 29.497 29.700 0.018 0.000 0.752 348 E HN 0.659 nan 8.360 nan 0.000 0.466 349 N N -0.372 118.336 118.700 0.012 0.000 2.461 349 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 349 N C 0.542 176.057 175.510 0.009 0.000 1.134 349 N CA 0.231 53.289 53.050 0.014 0.000 0.878 349 N CB 0.743 39.243 38.487 0.021 0.000 0.972 349 N HN 0.158 nan 8.380 nan 0.000 0.456 350 G N 1.190 109.991 108.800 0.002 0.000 2.249 350 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 350 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 350 G C -0.190 174.708 174.900 -0.004 0.000 1.036 350 G CA 0.076 45.175 45.100 -0.003 0.000 0.824 350 G HN 0.376 nan 8.290 nan 0.000 0.504 351 Q N -0.985 118.811 119.800 -0.006 0.000 2.299 351 Q HA 0.641 4.981 4.340 -0.000 0.000 0.246 351 Q C 1.693 177.680 176.000 -0.022 0.000 0.935 351 Q CA -0.020 55.779 55.803 -0.007 0.000 0.887 351 Q CB 1.134 29.872 28.738 -0.000 0.000 1.223 351 Q HN 0.515 nan 8.270 nan 0.000 0.439 352 A N 1.686 124.495 122.820 -0.018 0.000 2.019 352 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 352 A C 1.000 178.552 177.584 -0.054 0.000 1.164 352 A CA 1.781 53.800 52.037 -0.029 0.000 0.644 352 A CB -0.261 18.729 19.000 -0.016 0.000 0.805 352 A HN 0.766 nan 8.150 nan 0.000 0.449 353 T N -5.596 108.918 114.554 -0.066 0.000 2.887 353 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 353 T C 0.815 175.413 174.700 -0.170 0.000 1.087 353 T CA 0.311 62.340 62.100 -0.118 0.000 1.009 353 T CB 1.191 69.996 68.868 -0.104 0.000 1.203 353 T HN 0.330 nan 8.240 nan 0.000 0.518 354 T N -2.109 112.272 114.554 -0.289 0.000 3.072 354 T HA 0.190 4.540 4.350 -0.000 0.000 0.266 354 T C 1.363 175.872 174.700 -0.318 0.000 1.127 354 T CA 0.641 62.506 62.100 -0.392 0.000 1.107 354 T CB -0.561 67.821 68.868 -0.809 0.000 0.910 354 T HN 1.019 nan 8.240 nan 0.000 0.513 355 G N 0.949 109.497 108.800 -0.420 0.000 4.699 355 G HA2 0.458 4.418 3.960 -0.000 0.000 0.308 355 G HA3 0.458 4.418 3.960 -0.000 0.000 0.308 355 G C -0.213 174.532 174.900 -0.258 0.000 1.399 355 G CA -0.768 43.840 45.100 -0.820 0.000 1.221 355 G HN 0.466 nan 8.290 nan 0.000 0.596 356 E N -0.822 119.326 120.200 -0.086 0.000 2.586 356 E HA -0.283 4.067 4.350 -0.000 0.000 0.259 356 E C 1.581 178.212 176.600 0.052 0.000 1.107 356 E CA 0.685 57.103 56.400 0.030 0.000 0.754 356 E CB -1.328 28.437 29.700 0.109 0.000 1.335 356 E HN 1.303 nan 8.360 nan 0.000 0.411 357 G N -0.907 107.901 108.800 0.014 0.000 2.225 357 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 357 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 357 G C 0.334 175.278 174.900 0.073 0.000 0.988 357 G CA 0.461 45.580 45.100 0.031 0.000 0.625 357 G HN 0.252 nan 8.290 nan 0.000 0.527 358 L N 0.285 121.596 121.223 0.147 0.000 2.421 358 L HA 0.533 4.873 4.340 -0.000 0.000 0.263 358 L C 1.598 178.627 176.870 0.265 0.000 1.122 358 L CA -0.270 54.717 54.840 0.244 0.000 0.804 358 L CB 1.119 43.406 42.059 0.381 0.000 1.150 358 L HN 0.261 nan 8.230 nan 0.000 0.457 359 E N 1.257 121.569 120.200 0.187 0.000 2.021 359 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 359 E C -0.405 176.182 176.600 -0.021 0.000 0.980 359 E CA 0.700 57.080 56.400 -0.034 0.000 0.803 359 E CB 0.185 29.726 29.700 -0.265 0.000 0.766 359 E HN 0.488 nan 8.360 nan 0.000 0.449 360 W N -0.381 121.057 121.300 0.230 0.000 2.516 360 W HA 0.610 5.270 4.660 -0.000 0.000 0.343 360 W C 0.300 176.563 176.519 -0.427 0.000 1.094 360 W CA -0.450 56.932 57.345 0.061 0.000 1.250 360 W CB 1.584 31.110 29.460 0.110 0.000 1.308 360 W HN 0.090 nan 8.180 nan 0.000 0.588 361 G N -0.198 108.259 108.800 -0.572 0.000 2.687 361 G HA2 0.603 4.562 3.960 -0.000 0.000 0.291 361 G HA3 0.603 4.562 3.960 -0.000 0.000 0.291 361 G C -2.234 172.299 174.900 -0.612 0.000 1.420 361 G CA -0.822 43.446 45.100 -1.387 0.000 0.796 361 G HN 0.531 nan 8.290 nan 0.000 0.485 362 V N -0.095 119.382 119.914 -0.729 0.000 2.760 362 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 362 V C -1.312 174.394 176.094 -0.647 0.000 1.077 362 V CA -0.855 61.052 62.300 -0.655 0.000 0.910 362 V CB 1.687 33.002 31.823 -0.847 0.000 1.008 362 V HN 0.866 nan 8.190 nan 0.000 0.424 363 L N 6.423 127.281 121.223 -0.608 0.000 2.333 363 L HA 0.711 5.051 4.340 -0.000 0.000 0.280 363 L C -1.603 174.917 176.870 -0.584 0.000 1.004 363 L CA -0.206 54.362 54.840 -0.453 0.000 0.820 363 L CB 1.444 43.299 42.059 -0.340 0.000 1.247 363 L HN 0.655 nan 8.230 nan 0.000 0.416 364 F N 2.822 122.569 119.950 -0.340 0.000 2.507 364 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 364 F C 0.663 176.062 175.800 -0.668 0.000 1.116 364 F CA -0.706 57.002 58.000 -0.488 0.000 0.930 364 F CB 2.246 40.922 39.000 -0.539 0.000 1.146 364 F HN 0.503 nan 8.300 nan 0.000 0.447 365 G N 3.091 111.681 108.800 -0.350 0.000 2.470 365 G HA2 0.661 4.621 3.960 -0.000 0.000 0.320 365 G HA3 0.661 4.621 3.960 -0.000 0.000 0.320 365 G C -1.829 172.908 174.900 -0.271 0.000 1.245 365 G CA -0.362 44.542 45.100 -0.326 0.000 0.935 365 G HN 0.332 nan 8.290 nan 0.000 0.476 366 F N 0.975 121.006 119.950 0.134 0.000 2.540 366 F HA 0.861 5.388 4.527 -0.000 0.000 0.317 366 F C 0.666 176.539 175.800 0.123 0.000 1.104 366 F CA -0.850 57.229 58.000 0.132 0.000 0.913 366 F CB 2.470 41.558 39.000 0.147 0.000 1.170 366 F HN 0.831 nan 8.300 nan 0.000 0.450 367 G N 1.387 110.414 108.800 0.380 0.000 2.494 367 G HA2 0.507 4.467 3.960 -0.000 0.000 0.308 367 G HA3 0.507 4.467 3.960 -0.000 0.000 0.308 367 G C -3.365 171.706 174.900 0.284 0.000 1.263 367 G CA -1.294 44.014 45.100 0.347 0.000 0.840 367 G HN 0.220 nan 8.290 nan 0.000 0.479 368 P HA 0.283 nan 4.420 nan 0.000 0.260 368 P C 0.768 178.129 177.300 0.102 0.000 1.172 368 P CA 2.073 65.275 63.100 0.170 0.000 0.760 368 P CB 0.879 32.696 31.700 0.195 0.000 0.773 369 G N 3.207 112.035 108.800 0.047 0.000 4.278 369 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.160 369 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.160 369 G C -0.211 174.708 174.900 0.032 0.000 2.002 369 G CA -0.477 44.632 45.100 0.015 0.000 1.013 369 G HN 0.436 nan 8.290 nan 0.000 0.315 370 I N 3.100 123.683 120.570 0.021 0.000 2.533 370 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 370 I C 0.059 176.163 176.117 -0.023 0.000 1.109 370 I CA 0.321 61.630 61.300 0.015 0.000 1.412 370 I CB 1.347 39.357 38.000 0.016 0.000 1.396 370 I HN 0.099 nan 8.210 nan 0.000 0.543 371 T N 6.215 120.729 114.554 -0.066 0.000 2.795 371 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 371 T C -0.215 174.459 174.700 -0.043 0.000 0.980 371 T CA -0.447 61.528 62.100 -0.207 0.000 1.012 371 T CB 1.621 70.058 68.868 -0.718 0.000 0.936 371 T HN 0.207 nan 8.240 nan 0.000 0.457 372 V N 3.854 123.769 119.914 0.002 0.000 2.444 372 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 372 V C -0.156 175.980 176.094 0.070 0.000 1.022 372 V CA -0.860 61.538 62.300 0.163 0.000 0.850 372 V CB 1.779 33.746 31.823 0.240 0.000 0.992 372 V HN 0.788 nan 8.190 nan 0.000 0.426 373 E N 2.605 122.847 120.200 0.070 0.000 2.151 373 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 373 E C -0.729 175.853 176.600 -0.030 0.000 0.936 373 E CA -0.333 56.062 56.400 -0.009 0.000 0.777 373 E CB 2.137 31.826 29.700 -0.018 0.000 1.108 373 E HN 0.613 nan 8.360 nan 0.000 0.401 374 T N 2.072 116.556 114.554 -0.116 0.000 2.809 374 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 374 T C -0.218 174.265 174.700 -0.361 0.000 1.015 374 T CA -0.512 61.388 62.100 -0.334 0.000 0.954 374 T CB 1.009 69.730 68.868 -0.245 0.000 0.950 374 T HN 0.073 nan 8.240 nan 0.000 0.450 375 V N 4.259 123.911 119.914 -0.438 0.000 2.409 375 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 375 V C 0.161 176.033 176.094 -0.370 0.000 1.020 375 V CA -0.869 61.235 62.300 -0.328 0.000 0.848 375 V CB 1.706 33.387 31.823 -0.237 0.000 0.990 375 V HN 0.684 nan 8.190 nan 0.000 0.430 376 V N 7.025 126.738 119.914 -0.334 0.000 2.488 376 V HA 0.398 4.518 4.120 -0.000 0.000 0.277 376 V C 0.085 176.128 176.094 -0.085 0.000 1.046 376 V CA -0.081 62.042 62.300 -0.295 0.000 0.986 376 V CB 1.176 32.720 31.823 -0.465 0.000 0.989 376 V HN 0.615 nan 8.190 nan 0.000 0.475 377 L N 5.216 126.426 121.223 -0.022 0.000 2.319 377 L HA 0.725 5.065 4.340 -0.000 0.000 0.267 377 L C -0.087 176.946 176.870 0.272 0.000 1.011 377 L CA -0.782 54.126 54.840 0.113 0.000 0.818 377 L CB 2.040 44.150 42.059 0.085 0.000 1.316 377 L HN 0.530 nan 8.230 nan 0.000 0.432 378 R N 0.518 121.217 120.500 0.331 0.000 2.561 378 R HA 0.464 4.804 4.340 -0.000 0.000 0.297 378 R C -0.438 176.074 176.300 0.353 0.000 0.969 378 R CA -0.386 55.822 56.100 0.181 0.000 0.879 378 R CB 1.992 32.197 30.300 -0.159 0.000 1.178 378 R HN 0.851 nan 8.270 nan 0.000 0.445 379 S N 1.604 117.511 115.700 0.345 0.000 2.634 379 S HA 0.447 4.917 4.470 -0.000 0.000 0.261 379 S C -0.091 174.443 174.600 -0.110 0.000 1.271 379 S CA -0.623 57.630 58.200 0.090 0.000 0.985 379 S CB 1.424 64.604 63.200 -0.033 0.000 0.968 379 S HN 0.273 nan 8.310 nan 0.000 0.568 380 V N 1.900 121.662 119.914 -0.252 0.000 2.876 380 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 380 V C -2.510 173.470 176.094 -0.190 0.000 1.085 380 V CA -2.169 60.010 62.300 -0.202 0.000 0.945 380 V CB 1.762 33.452 31.823 -0.222 0.000 1.017 380 V HN 0.773 nan 8.190 nan 0.000 0.428 381 P HA 0.168 nan 4.420 nan 0.000 0.268 381 P C -0.546 176.688 177.300 -0.110 0.000 1.208 381 P CA 0.258 63.295 63.100 -0.105 0.000 0.777 381 P CB 0.612 32.267 31.700 -0.074 0.000 0.875 382 V N 0.000 119.858 119.914 -0.093 0.000 2.409 382 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 382 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 382 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 382 V HN 0.000 nan 8.190 nan 0.000 0.556