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 3a5q_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 0.000 176.614 176.600 0.023 0.000 0.988 8 K CA 0.000 56.301 56.287 0.024 0.000 0.838 8 K CB 0.000 32.513 32.500 0.022 0.000 1.064 9 L N 1.621 122.861 121.223 0.028 0.000 2.439 9 L HA 0.371 4.710 4.340 -0.001 0.000 0.269 9 L C 1.054 177.938 176.870 0.024 0.000 1.179 9 L CA -0.448 54.409 54.840 0.029 0.000 0.828 9 L CB 0.644 42.729 42.059 0.043 0.000 1.106 9 L HN 0.602 nan 8.230 nan 0.000 0.467 10 A N 2.198 125.028 122.820 0.016 0.000 2.511 10 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 10 A C 0.058 177.657 177.584 0.025 0.000 1.069 10 A CA 0.163 52.206 52.037 0.009 0.000 0.763 10 A CB -0.100 18.897 19.000 -0.006 0.000 1.001 10 A HN 0.708 nan 8.150 nan 0.000 0.498 11 T N 1.856 116.423 114.554 0.022 0.000 2.886 11 T HA 0.425 4.774 4.350 -0.001 0.000 0.292 11 T C -0.417 174.301 174.700 0.030 0.000 1.012 11 T CA -0.470 61.654 62.100 0.040 0.000 0.982 11 T CB 1.483 70.371 68.868 0.035 0.000 1.018 11 T HN 0.443 nan 8.240 nan 0.000 0.451 12 V N 4.614 124.572 119.914 0.072 0.000 2.470 12 V HA 0.180 4.300 4.120 -0.001 0.000 0.276 12 V C 0.747 176.864 176.094 0.038 0.000 1.040 12 V CA 0.278 62.616 62.300 0.064 0.000 1.008 12 V CB 0.461 32.390 31.823 0.176 0.000 0.990 12 V HN 0.942 nan 8.190 nan 0.000 0.477 13 M N 3.916 123.511 119.600 -0.009 0.000 2.313 13 M HA 0.534 5.013 4.480 -0.001 0.000 0.273 13 M C 0.265 176.593 176.300 0.046 0.000 1.049 13 M CA 0.255 55.574 55.300 0.032 0.000 1.004 13 M CB 0.893 33.548 32.600 0.091 0.000 1.461 13 M HN 0.682 nan 8.290 nan 0.000 0.514 14 A N 1.171 123.987 122.820 -0.006 0.000 2.594 14 A HA 0.792 5.111 4.320 -0.001 0.000 0.296 14 A C -1.628 175.933 177.584 -0.039 0.000 1.056 14 A CA -0.621 51.419 52.037 0.003 0.000 0.693 14 A CB 1.345 20.369 19.000 0.040 0.000 1.278 14 A HN 0.233 nan 8.150 nan 0.000 0.408 15 I N 1.030 121.580 120.570 -0.032 0.000 2.571 15 I HA 0.638 4.808 4.170 -0.001 0.000 0.289 15 I C 0.322 176.380 176.117 -0.099 0.000 1.115 15 I CA -0.527 60.731 61.300 -0.068 0.000 1.045 15 I CB 2.613 40.607 38.000 -0.009 0.000 1.238 15 I HN 0.901 nan 8.210 nan 0.000 0.424 16 G N 2.749 111.459 108.800 -0.150 0.000 2.571 16 G HA2 0.801 4.761 3.960 -0.001 0.000 0.304 16 G HA3 0.801 4.761 3.960 -0.001 0.000 0.304 16 G C -0.940 173.809 174.900 -0.251 0.000 1.314 16 G CA -0.523 44.482 45.100 -0.158 0.000 0.975 16 G HN 0.587 nan 8.290 nan 0.000 0.485 17 T N -2.148 112.228 114.554 -0.296 0.000 2.883 17 T HA 0.890 5.239 4.350 -0.001 0.000 0.296 17 T C -0.474 174.118 174.700 -0.179 0.000 1.117 17 T CA -0.347 61.496 62.100 -0.427 0.000 1.006 17 T CB 2.061 70.234 68.868 -1.158 0.000 1.191 17 T HN 1.959 nan 8.240 nan 0.000 0.508 18 A N 1.405 124.212 122.820 -0.022 0.000 2.606 18 A HA 0.874 5.193 4.320 -0.001 0.000 0.293 18 A C -1.445 176.228 177.584 0.148 0.000 1.082 18 A CA -1.091 50.975 52.037 0.049 0.000 0.685 18 A CB 1.397 20.412 19.000 0.024 0.000 1.284 18 A HN 0.952 nan 8.150 nan 0.000 0.408 19 N N 0.132 118.873 118.700 0.070 0.000 2.494 19 N HA 0.681 5.420 4.740 -0.001 0.000 0.270 19 N C -3.148 172.403 175.510 0.068 0.000 1.285 19 N CA -1.188 51.905 53.050 0.071 0.000 0.812 19 N CB 1.994 40.429 38.487 -0.086 0.000 1.557 19 N HN 0.386 nan 8.380 nan 0.000 0.487 20 P HA 0.105 nan 4.420 nan 0.000 0.270 20 P C -1.777 175.637 177.300 0.189 0.000 1.223 20 P CA -0.839 62.378 63.100 0.194 0.000 0.785 20 P CB 0.404 32.260 31.700 0.260 0.000 0.923 21 P HA -0.058 nan 4.420 nan 0.000 0.236 21 P C -0.437 176.960 177.300 0.161 0.000 1.177 21 P CA 0.939 64.120 63.100 0.134 0.000 0.773 21 P CB 0.265 32.016 31.700 0.085 0.000 0.878 22 N N 0.701 119.499 118.700 0.164 0.000 2.406 22 N HA 0.091 4.830 4.740 -0.001 0.000 0.251 22 N C -0.305 175.214 175.510 0.016 0.000 1.069 22 N CA -0.042 53.034 53.050 0.043 0.000 0.947 22 N CB 0.680 39.211 38.487 0.073 0.000 1.111 22 N HN 0.080 nan 8.380 nan 0.000 0.497 23 C N 4.164 123.353 119.300 -0.185 0.000 2.330 23 C HA 0.493 4.953 4.460 -0.001 0.000 0.344 23 C C -0.864 173.773 174.990 -0.589 0.000 1.273 23 C CA -0.564 58.211 59.018 -0.405 0.000 1.879 23 C CB -1.116 26.422 27.740 -0.337 0.000 2.376 23 C HN 0.610 nan 8.230 nan 0.000 0.534 24 Y N 4.774 124.809 120.300 -0.442 0.000 2.338 24 Y HA 0.412 4.962 4.550 -0.001 0.000 0.328 24 Y C -0.285 175.418 175.900 -0.328 0.000 0.965 24 Y CA -0.431 57.517 58.100 -0.254 0.000 1.208 24 Y CB 0.470 38.857 38.460 -0.121 0.000 1.132 24 Y HN 0.637 nan 8.280 nan 0.000 0.469 25 Y N 1.871 122.169 120.300 -0.003 0.000 2.377 25 Y HA 0.021 4.570 4.550 -0.001 0.000 0.330 25 Y C 1.684 177.630 175.900 0.077 0.000 1.108 25 Y CA -0.100 57.993 58.100 -0.012 0.000 1.308 25 Y CB 0.935 39.382 38.460 -0.022 0.000 1.216 25 Y HN 0.624 nan 8.280 nan 0.000 0.518 26 Q N 3.371 123.232 119.800 0.101 0.000 2.135 26 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 26 Q C 2.054 178.158 176.000 0.173 0.000 0.981 26 Q CA 1.958 57.820 55.803 0.098 0.000 0.856 26 Q CB -0.193 28.533 28.738 -0.020 0.000 0.902 26 Q HN 0.891 nan 8.270 nan 0.000 0.425 27 A N 0.109 123.023 122.820 0.157 0.000 2.076 27 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 27 A C 1.174 178.855 177.584 0.162 0.000 1.160 27 A CA 1.785 53.898 52.037 0.127 0.000 0.653 27 A CB -0.225 18.830 19.000 0.091 0.000 0.801 27 A HN 0.434 nan 8.150 nan 0.000 0.455 28 D N -2.416 118.121 120.400 0.230 0.000 2.398 28 D HA 0.127 4.766 4.640 -0.001 0.000 0.210 28 D C 1.007 177.518 176.300 0.351 0.000 1.094 28 D CA -0.169 53.975 54.000 0.240 0.000 0.839 28 D CB -0.051 40.870 40.800 0.201 0.000 0.963 28 D HN 0.402 nan 8.370 nan 0.000 0.506 29 F N 2.162 122.273 119.950 0.267 0.000 2.146 29 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 29 F C -0.901 175.235 175.800 0.560 0.000 1.096 29 F CA 0.674 58.915 58.000 0.402 0.000 1.275 29 F CB -0.848 38.328 39.000 0.294 0.000 1.008 29 F HN -0.059 nan 8.300 nan 0.000 0.480 30 P HA -0.170 nan 4.420 nan 0.000 0.215 30 P C 1.205 178.721 177.300 0.360 0.000 1.157 30 P CA 2.080 65.517 63.100 0.562 0.000 0.874 30 P CB -0.029 31.861 31.700 0.316 0.000 0.790 31 D N -1.619 118.926 120.400 0.241 0.000 2.097 31 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 31 D C 1.762 178.168 176.300 0.178 0.000 0.989 31 D CA 0.977 55.082 54.000 0.176 0.000 0.827 31 D CB -0.996 39.891 40.800 0.144 0.000 0.966 31 D HN 0.126 nan 8.370 nan 0.000 0.456 32 F N 0.770 120.752 119.950 0.053 0.000 2.069 32 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 32 F C 2.371 178.131 175.800 -0.066 0.000 1.113 32 F CA 1.281 59.281 58.000 -0.001 0.000 1.214 32 F CB -0.671 38.332 39.000 0.005 0.000 0.978 32 F HN -0.069 nan 8.300 nan 0.000 0.474 33 Y N 0.009 120.096 120.300 -0.356 0.000 2.097 33 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 33 Y C 2.078 177.762 175.900 -0.359 0.000 1.152 33 Y CA 2.032 59.842 58.100 -0.484 0.000 1.136 33 Y CB -1.115 37.031 38.460 -0.524 0.000 0.975 33 Y HN 0.123 nan 8.280 nan 0.000 0.498 34 F N 0.060 119.772 119.950 -0.397 0.000 2.293 34 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 34 F C 2.688 178.291 175.800 -0.328 0.000 1.086 34 F CA 1.592 59.341 58.000 -0.418 0.000 1.375 34 F CB -0.550 38.323 39.000 -0.211 0.000 1.045 34 F HN -0.001 nan 8.300 nan 0.000 0.516 35 R N 0.620 121.039 120.500 -0.134 0.000 2.057 35 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 35 R C 2.197 178.346 176.300 -0.251 0.000 1.136 35 R CA 1.808 57.821 56.100 -0.145 0.000 0.952 35 R CB -0.502 29.741 30.300 -0.096 0.000 0.848 35 R HN 0.227 nan 8.270 nan 0.000 0.430 36 V N -0.734 118.927 119.914 -0.422 0.000 3.078 36 V HA -0.038 4.081 4.120 -0.001 0.000 0.265 36 V C 1.495 177.396 176.094 -0.322 0.000 1.122 36 V CA 1.792 63.852 62.300 -0.400 0.000 1.141 36 V CB -0.501 30.950 31.823 -0.621 0.000 0.735 36 V HN 0.530 nan 8.190 nan 0.000 0.498 37 T N -2.951 111.349 114.554 -0.424 0.000 3.134 37 T HA 0.226 4.575 4.350 -0.001 0.000 0.260 37 T C 0.596 175.100 174.700 -0.327 0.000 1.027 37 T CA 0.086 61.934 62.100 -0.421 0.000 0.913 37 T CB -0.746 67.675 68.868 -0.745 0.000 1.046 37 T HN 0.502 nan 8.240 nan 0.000 0.553 38 N N 1.391 119.950 118.700 -0.235 0.000 2.705 38 N HA -0.137 4.603 4.740 -0.001 0.000 0.255 38 N C -0.048 175.423 175.510 -0.065 0.000 1.008 38 N CA 0.909 53.895 53.050 -0.106 0.000 0.742 38 N CB -1.441 37.009 38.487 -0.062 0.000 0.906 38 N HN 0.522 nan 8.380 nan 0.000 0.541 39 S N -0.974 114.601 115.700 -0.208 0.000 2.730 39 S HA 0.094 4.564 4.470 -0.001 0.000 0.244 39 S C 0.948 175.492 174.600 -0.092 0.000 1.022 39 S CA -0.587 57.409 58.200 -0.339 0.000 1.014 39 S CB 0.793 63.485 63.200 -0.846 0.000 0.963 39 S HN 0.234 nan 8.310 nan 0.000 0.540 40 D N 2.304 122.751 120.400 0.078 0.000 2.265 40 D HA -0.154 4.486 4.640 -0.001 0.000 0.208 40 D C 1.485 177.835 176.300 0.083 0.000 0.977 40 D CA 1.171 55.248 54.000 0.129 0.000 0.871 40 D CB -0.115 40.743 40.800 0.097 0.000 0.925 40 D HN 0.783 nan 8.370 nan 0.000 0.485 41 H N -0.876 118.228 119.070 0.056 0.000 2.547 41 H HA 0.125 4.681 4.556 -0.001 0.000 0.272 41 H C 0.899 176.259 175.328 0.053 0.000 0.989 41 H CA 0.140 56.209 56.048 0.036 0.000 1.214 41 H CB -0.395 29.374 29.762 0.011 0.000 1.389 41 H HN 0.013 nan 8.280 nan 0.000 0.577 42 L N 1.987 123.011 121.223 -0.331 0.000 2.422 42 L HA 0.196 4.536 4.340 -0.001 0.000 0.256 42 L C 0.627 177.492 176.870 -0.008 0.000 1.202 42 L CA -0.311 54.441 54.840 -0.147 0.000 1.119 42 L CB 0.126 42.086 42.059 -0.165 0.000 1.383 42 L HN 0.364 nan 8.230 nan 0.000 0.411 43 I N 0.478 121.038 120.570 -0.017 0.000 2.163 43 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 43 I C 1.971 178.061 176.117 -0.046 0.000 1.085 43 I CA 1.297 62.575 61.300 -0.036 0.000 1.347 43 I CB -0.143 37.848 38.000 -0.015 0.000 1.044 43 I HN 0.664 nan 8.210 nan 0.000 0.408 44 N N 0.762 119.453 118.700 -0.014 0.000 2.188 44 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 44 N C 1.876 177.391 175.510 0.009 0.000 1.018 44 N CA 1.078 54.124 53.050 -0.007 0.000 0.858 44 N CB -0.390 38.100 38.487 0.006 0.000 0.989 44 N HN 0.227 nan 8.380 nan 0.000 0.426 45 L N 1.955 123.207 121.223 0.048 0.000 2.093 45 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 45 L C 2.255 179.195 176.870 0.118 0.000 1.085 45 L CA 1.654 56.579 54.840 0.142 0.000 0.755 45 L CB -0.438 41.751 42.059 0.215 0.000 0.904 45 L HN 0.030 nan 8.230 nan 0.000 0.435 46 K N -1.038 119.245 120.400 -0.196 0.000 2.097 46 K HA -0.249 4.071 4.320 -0.001 0.000 0.206 46 K C 2.217 178.625 176.600 -0.320 0.000 1.049 46 K CA 1.667 57.443 56.287 -0.852 0.000 0.933 46 K CB -0.168 31.760 32.500 -0.952 0.000 0.717 46 K HN 0.508 nan 8.250 nan 0.000 0.442 47 Q N 0.732 120.439 119.800 -0.155 0.000 2.084 47 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 47 Q C 1.662 177.644 176.000 -0.030 0.000 0.978 47 Q CA 1.678 57.432 55.803 -0.081 0.000 0.844 47 Q CB 0.118 28.825 28.738 -0.052 0.000 0.898 47 Q HN 0.262 nan 8.270 nan 0.000 0.426 48 K N -0.344 120.066 120.400 0.016 0.000 2.057 48 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 48 K C 1.931 178.587 176.600 0.093 0.000 1.049 48 K CA 1.431 57.751 56.287 0.056 0.000 0.931 48 K CB -0.295 32.260 32.500 0.092 0.000 0.714 48 K HN 0.184 nan 8.250 nan 0.000 0.440 49 F N 2.466 122.432 119.950 0.026 0.000 2.146 49 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 49 F C 2.311 178.133 175.800 0.037 0.000 1.096 49 F CA 1.419 59.475 58.000 0.094 0.000 1.275 49 F CB -0.061 39.129 39.000 0.317 0.000 1.008 49 F HN -0.149 nan 8.300 nan 0.000 0.480 50 K N 0.237 120.618 120.400 -0.032 0.000 2.063 50 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 50 K C 2.277 178.792 176.600 -0.142 0.000 1.048 50 K CA 1.668 57.898 56.287 -0.094 0.000 0.928 50 K CB -0.140 32.326 32.500 -0.056 0.000 0.713 50 K HN 0.242 nan 8.250 nan 0.000 0.442 51 R N 0.344 120.779 120.500 -0.108 0.000 2.092 51 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 51 R C 2.437 178.655 176.300 -0.137 0.000 1.119 51 R CA 1.130 57.172 56.100 -0.097 0.000 0.970 51 R CB -0.278 29.986 30.300 -0.060 0.000 0.864 51 R HN 0.220 nan 8.270 nan 0.000 0.440 52 L N -0.099 121.010 121.223 -0.190 0.000 2.012 52 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 52 L C 2.572 179.274 176.870 -0.280 0.000 1.073 52 L CA 1.207 55.913 54.840 -0.222 0.000 0.748 52 L CB -0.526 41.376 42.059 -0.261 0.000 0.891 52 L HN 0.336 nan 8.230 nan 0.000 0.431 53 C N -0.215 118.840 119.300 -0.407 0.000 2.446 53 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 53 C C 2.635 177.525 174.990 -0.168 0.000 1.275 53 C CA 0.589 59.418 59.018 -0.316 0.000 1.727 53 C CB -0.744 26.808 27.740 -0.313 0.000 2.010 53 C HN 0.503 nan 8.230 nan 0.000 0.486 54 E N 0.774 120.894 120.200 -0.134 0.000 2.150 54 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 54 E C 1.454 178.009 176.600 -0.075 0.000 0.985 54 E CA 0.809 57.161 56.400 -0.081 0.000 0.814 54 E CB -0.141 29.521 29.700 -0.063 0.000 0.752 54 E HN 0.633 nan 8.360 nan 0.000 0.466 55 N N 0.141 118.788 118.700 -0.089 0.000 2.353 55 N HA -0.046 4.694 4.740 -0.001 0.000 0.185 55 N C 1.631 177.095 175.510 -0.077 0.000 1.098 55 N CA 0.583 53.589 53.050 -0.073 0.000 0.872 55 N CB 0.381 38.827 38.487 -0.069 0.000 0.970 55 N HN 0.085 nan 8.380 nan 0.000 0.467 56 S N 0.906 116.547 115.700 -0.098 0.000 2.442 56 S HA -0.060 4.410 4.470 -0.001 0.000 0.236 56 S C 0.891 175.445 174.600 -0.076 0.000 1.007 56 S CA 0.321 58.463 58.200 -0.098 0.000 0.965 56 S CB 0.064 63.182 63.200 -0.136 0.000 0.773 56 S HN 0.119 nan 8.310 nan 0.000 0.504 57 R N -0.078 120.382 120.500 -0.066 0.000 3.776 57 R HA -0.079 4.260 4.340 -0.001 0.000 0.312 57 R C -0.896 175.372 176.300 -0.053 0.000 1.181 57 R CA 0.786 56.857 56.100 -0.049 0.000 0.836 57 R CB -2.690 27.587 30.300 -0.040 0.000 1.324 57 R HN 0.598 nan 8.270 nan 0.000 0.501 58 I N 0.125 120.651 120.570 -0.073 0.000 2.404 58 I HA 0.125 4.294 4.170 -0.001 0.000 0.293 58 I C 1.646 177.712 176.117 -0.085 0.000 0.992 58 I CA -0.270 60.976 61.300 -0.089 0.000 1.149 58 I CB 1.879 39.803 38.000 -0.126 0.000 1.315 58 I HN 0.064 nan 8.210 nan 0.000 0.446 59 E N 6.164 126.312 120.200 -0.088 0.000 2.251 59 E HA 0.066 4.416 4.350 -0.001 0.000 0.194 59 E C -0.083 176.438 176.600 -0.133 0.000 0.964 59 E CA 0.489 56.852 56.400 -0.062 0.000 0.868 59 E CB 0.625 30.306 29.700 -0.032 0.000 0.828 59 E HN 0.650 nan 8.360 nan 0.000 0.481 60 K N -1.064 119.180 120.400 -0.260 0.000 2.575 60 K HA 0.536 4.856 4.320 -0.001 0.000 0.279 60 K C -1.189 175.136 176.600 -0.458 0.000 0.969 60 K CA -0.971 55.038 56.287 -0.463 0.000 0.868 60 K CB 1.917 33.948 32.500 -0.783 0.000 1.457 60 K HN -0.162 nan 8.250 nan 0.000 0.426 61 R N 0.487 120.665 120.500 -0.537 0.000 2.799 61 R HA 0.399 4.738 4.340 -0.001 0.000 0.270 61 R C -1.585 174.378 176.300 -0.562 0.000 1.010 61 R CA -0.957 54.892 56.100 -0.418 0.000 0.916 61 R CB 1.740 31.880 30.300 -0.267 0.000 1.228 61 R HN 0.553 nan 8.270 nan 0.000 0.469 62 Y N 1.407 121.731 120.300 0.040 0.000 2.341 62 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 62 Y C -0.284 175.695 175.900 0.131 0.000 0.965 62 Y CA -0.648 57.519 58.100 0.111 0.000 1.108 62 Y CB 1.425 39.953 38.460 0.114 0.000 1.180 62 Y HN 0.145 nan 8.280 nan 0.000 0.458 63 L N 2.315 123.724 121.223 0.311 0.000 2.401 63 L HA 0.365 4.705 4.340 -0.001 0.000 0.266 63 L C 0.623 177.639 176.870 0.243 0.000 0.991 63 L CA -0.981 53.983 54.840 0.207 0.000 0.818 63 L CB 2.084 44.136 42.059 -0.012 0.000 1.321 63 L HN 0.708 nan 8.230 nan 0.000 0.413 64 H N 1.357 120.497 119.070 0.118 0.000 2.395 64 H HA 0.080 4.635 4.556 -0.001 0.000 0.299 64 H C 0.417 175.789 175.328 0.074 0.000 1.070 64 H CA 0.714 56.823 56.048 0.101 0.000 1.356 64 H CB 0.398 30.208 29.762 0.079 0.000 1.401 64 H HN 0.251 nan 8.280 nan 0.000 0.524 65 V N 2.419 122.315 119.914 -0.031 0.000 2.694 65 V HA 0.130 4.250 4.120 -0.001 0.000 0.306 65 V C 0.725 176.780 176.094 -0.064 0.000 1.054 65 V CA 0.989 63.182 62.300 -0.180 0.000 1.161 65 V CB 0.757 32.291 31.823 -0.480 0.000 0.916 65 V HN 0.740 nan 8.190 nan 0.000 0.490 66 T N 0.174 114.713 114.554 -0.025 0.000 2.865 66 T HA 0.395 4.744 4.350 -0.001 0.000 0.294 66 T C 0.662 175.471 174.700 0.182 0.000 1.119 66 T CA -0.492 61.705 62.100 0.162 0.000 1.007 66 T CB 1.865 70.770 68.868 0.062 0.000 1.225 66 T HN 0.597 nan 8.240 nan 0.000 0.515 67 E N -0.013 120.374 120.200 0.311 0.000 2.153 67 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 67 E C 1.398 178.048 176.600 0.082 0.000 0.988 67 E CA 1.338 57.865 56.400 0.211 0.000 0.811 67 E CB 0.031 29.892 29.700 0.269 0.000 0.746 67 E HN 0.677 nan 8.360 nan 0.000 0.466 68 E N 0.661 120.905 120.200 0.073 0.000 2.051 68 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 68 E C 2.000 178.610 176.600 0.017 0.000 0.991 68 E CA 0.999 57.421 56.400 0.035 0.000 0.799 68 E CB -0.209 29.507 29.700 0.028 0.000 0.748 68 E HN 0.365 nan 8.360 nan 0.000 0.449 69 I N 0.324 120.896 120.570 0.003 0.000 2.286 69 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 69 I C 2.035 178.152 176.117 -0.001 0.000 1.115 69 I CA 0.900 62.197 61.300 -0.006 0.000 1.392 69 I CB -0.186 37.790 38.000 -0.040 0.000 1.065 69 I HN 0.096 nan 8.210 nan 0.000 0.418 70 L N 0.233 121.449 121.223 -0.011 0.000 2.156 70 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 70 L C 2.485 179.350 176.870 -0.008 0.000 1.095 70 L CA 1.274 56.107 54.840 -0.012 0.000 0.770 70 L CB -0.478 41.561 42.059 -0.033 0.000 0.914 70 L HN 0.166 nan 8.230 nan 0.000 0.439 71 K N -0.039 120.358 120.400 -0.005 0.000 2.097 71 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 71 K C 2.011 178.612 176.600 0.002 0.000 1.050 71 K CA 1.336 57.620 56.287 -0.005 0.000 0.938 71 K CB -0.012 32.489 32.500 0.001 0.000 0.718 71 K HN 0.074 nan 8.250 nan 0.000 0.442 72 E N 1.044 121.249 120.200 0.008 0.000 2.274 72 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 72 E C -0.196 176.413 176.600 0.015 0.000 0.996 72 E CA 0.833 57.241 56.400 0.013 0.000 0.840 72 E CB 0.219 29.931 29.700 0.019 0.000 0.772 72 E HN 0.119 nan 8.360 nan 0.000 0.491 73 N N 0.484 119.193 118.700 0.015 0.000 2.791 73 N HA 0.147 4.886 4.740 -0.001 0.000 0.265 73 N C -2.403 173.115 175.510 0.014 0.000 1.580 73 N CA -1.081 51.980 53.050 0.018 0.000 0.809 73 N CB 1.638 40.143 38.487 0.031 0.000 1.178 73 N HN 0.045 nan 8.380 nan 0.000 0.499 74 P HA -0.143 nan 4.420 nan 0.000 0.219 74 P C 1.183 178.483 177.300 0.000 0.000 1.146 74 P CA 1.218 64.316 63.100 -0.004 0.000 0.808 74 P CB 0.236 31.929 31.700 -0.011 0.000 0.779 75 N N -0.506 118.196 118.700 0.003 0.000 2.520 75 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 75 N C 1.429 176.946 175.510 0.011 0.000 1.068 75 N CA 1.030 54.080 53.050 -0.001 0.000 0.911 75 N CB -1.102 37.381 38.487 -0.006 0.000 0.961 75 N HN 0.264 nan 8.380 nan 0.000 0.446 76 I N 0.267 120.860 120.570 0.038 0.000 2.585 76 I HA 0.046 4.216 4.170 -0.001 0.000 0.254 76 I C 2.294 178.489 176.117 0.130 0.000 1.129 76 I CA 0.564 61.915 61.300 0.085 0.000 1.455 76 I CB -0.165 37.897 38.000 0.103 0.000 1.111 76 I HN 0.119 nan 8.210 nan 0.000 0.433 77 A N 1.202 124.077 122.820 0.092 0.000 2.015 77 A HA 0.146 4.466 4.320 -0.001 0.000 0.219 77 A C 1.545 179.127 177.584 -0.004 0.000 1.163 77 A CA 0.866 52.949 52.037 0.077 0.000 0.646 77 A CB -0.578 18.421 19.000 -0.001 0.000 0.806 77 A HN 0.329 nan 8.150 nan 0.000 0.448 78 A N -1.537 121.278 122.820 -0.007 0.000 2.445 78 A HA 0.368 4.687 4.320 -0.001 0.000 0.242 78 A C 0.798 178.382 177.584 -0.000 0.000 1.075 78 A CA 0.135 52.162 52.037 -0.016 0.000 0.777 78 A CB -0.141 18.850 19.000 -0.016 0.000 1.013 78 A HN 0.670 nan 8.150 nan 0.000 0.493 79 Y N 0.850 121.094 120.300 -0.094 0.000 2.145 79 Y HA -0.046 4.503 4.550 -0.001 0.000 0.286 79 Y C 0.841 176.705 175.900 -0.059 0.000 1.145 79 Y CA 2.313 60.360 58.100 -0.088 0.000 1.148 79 Y CB 0.177 38.584 38.460 -0.087 0.000 0.981 79 Y HN 0.667 nan 8.280 nan 0.000 0.507 80 E N 0.492 120.519 120.200 -0.288 0.000 2.502 80 E HA 0.602 4.952 4.350 -0.001 0.000 0.261 80 E C -1.684 174.833 176.600 -0.139 0.000 0.974 80 E CA -0.354 55.832 56.400 -0.356 0.000 0.795 80 E CB 0.802 30.267 29.700 -0.392 0.000 1.385 80 E HN 0.323 nan 8.360 nan 0.000 0.400 81 A N 2.581 125.331 122.820 -0.117 0.000 2.549 81 A HA 0.528 4.847 4.320 -0.001 0.000 0.297 81 A C -0.364 177.182 177.584 -0.062 0.000 1.061 81 A CA -0.771 51.227 52.037 -0.064 0.000 0.690 81 A CB 1.666 20.642 19.000 -0.040 0.000 1.287 81 A HN 0.376 nan 8.150 nan 0.000 0.402 82 T N 2.486 117.012 114.554 -0.047 0.000 2.792 82 T HA 0.352 4.701 4.350 -0.001 0.000 0.286 82 T C 1.025 175.702 174.700 -0.039 0.000 0.970 82 T CA 1.253 63.326 62.100 -0.044 0.000 1.187 82 T CB -0.199 68.649 68.868 -0.033 0.000 0.915 82 T HN 1.365 nan 8.240 nan 0.000 0.529 83 S N 1.780 117.451 115.700 -0.048 0.000 2.927 83 S HA 0.049 4.519 4.470 -0.001 0.000 0.246 83 S C 1.072 175.636 174.600 -0.060 0.000 0.907 83 S CA -0.510 57.669 58.200 -0.037 0.000 1.326 83 S CB -0.418 62.770 63.200 -0.019 0.000 1.216 83 S HN 0.391 nan 8.310 nan 0.000 0.652 84 L N 3.015 124.174 121.223 -0.106 0.000 2.042 84 L HA 0.061 4.400 4.340 -0.001 0.000 0.210 84 L C 1.819 178.564 176.870 -0.210 0.000 1.076 84 L CA 2.110 56.818 54.840 -0.220 0.000 0.749 84 L CB -1.028 40.874 42.059 -0.263 0.000 0.893 84 L HN 0.280 nan 8.230 nan 0.000 0.432 85 N N -0.166 118.480 118.700 -0.091 0.000 2.043 85 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 85 N C 1.926 177.454 175.510 0.029 0.000 1.037 85 N CA 2.160 55.203 53.050 -0.012 0.000 0.851 85 N CB -0.872 37.616 38.487 0.002 0.000 1.027 85 N HN 0.493 nan 8.380 nan 0.000 0.422 86 V N -0.856 119.069 119.914 0.019 0.000 2.515 86 V HA -0.064 4.056 4.120 -0.001 0.000 0.250 86 V C 2.125 178.258 176.094 0.065 0.000 1.058 86 V CA 1.241 63.566 62.300 0.043 0.000 1.064 86 V CB -0.555 31.288 31.823 0.035 0.000 0.675 86 V HN 0.108 nan 8.190 nan 0.000 0.461 87 R N -0.451 120.078 120.500 0.048 0.000 2.066 87 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 87 R C 2.426 178.819 176.300 0.154 0.000 1.131 87 R CA 1.934 58.084 56.100 0.084 0.000 0.955 87 R CB -0.634 29.693 30.300 0.046 0.000 0.851 87 R HN 0.645 nan 8.270 nan 0.000 0.432 88 H N 0.214 119.305 119.070 0.034 0.000 2.387 88 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 88 H C 2.186 177.523 175.328 0.016 0.000 1.099 88 H CA 1.135 57.195 56.048 0.020 0.000 1.315 88 H CB 0.166 29.933 29.762 0.009 0.000 1.380 88 H HN 0.115 nan 8.280 nan 0.000 0.513 89 K N 0.712 121.201 120.400 0.149 0.000 2.032 89 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 89 K C 2.098 178.735 176.600 0.062 0.000 1.048 89 K CA 1.647 57.986 56.287 0.086 0.000 0.927 89 K CB 0.049 32.593 32.500 0.074 0.000 0.712 89 K HN 0.258 nan 8.250 nan 0.000 0.441 90 M N -0.144 119.496 119.600 0.068 0.000 2.193 90 M HA -0.138 4.341 4.480 -0.001 0.000 0.265 90 M C 2.380 178.645 176.300 -0.059 0.000 1.071 90 M CA 1.323 56.634 55.300 0.018 0.000 1.140 90 M CB -0.202 32.449 32.600 0.085 0.000 1.369 90 M HN 0.132 nan 8.290 nan 0.000 0.423 91 Q N 0.843 120.651 119.800 0.012 0.000 2.061 91 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 91 Q C 1.816 177.810 176.000 -0.009 0.000 0.984 91 Q CA 2.001 57.810 55.803 0.010 0.000 0.846 91 Q CB -0.470 28.329 28.738 0.102 0.000 0.902 91 Q HN 0.340 nan 8.270 nan 0.000 0.421 92 V N 0.890 120.799 119.914 -0.007 0.000 2.392 92 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 92 V C 2.080 178.178 176.094 0.007 0.000 1.059 92 V CA 2.107 64.403 62.300 -0.007 0.000 1.051 92 V CB -0.541 31.269 31.823 -0.022 0.000 0.658 92 V HN 0.315 nan 8.190 nan 0.000 0.455 93 K N 0.509 120.904 120.400 -0.010 0.000 2.137 93 K HA 0.086 4.405 4.320 -0.001 0.000 0.202 93 K C 2.265 178.843 176.600 -0.037 0.000 1.052 93 K CA 1.263 57.544 56.287 -0.010 0.000 0.961 93 K CB -1.052 31.446 32.500 -0.003 0.000 0.741 93 K HN 0.474 nan 8.250 nan 0.000 0.452 94 G N 2.010 110.748 108.800 -0.102 0.000 2.418 94 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 94 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 94 G C 1.699 176.571 174.900 -0.046 0.000 1.158 94 G CA 1.407 46.423 45.100 -0.139 0.000 0.771 94 G HN 0.210 nan 8.290 nan 0.000 0.545 95 V N -0.820 119.084 119.914 -0.017 0.000 2.490 95 V HA 0.091 4.211 4.120 -0.001 0.000 0.250 95 V C 2.885 178.989 176.094 0.016 0.000 1.061 95 V CA 1.912 64.222 62.300 0.017 0.000 1.064 95 V CB -0.996 30.854 31.823 0.045 0.000 0.670 95 V HN 0.398 nan 8.190 nan 0.000 0.461 96 A N 0.176 123.004 122.820 0.014 0.000 1.855 96 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 96 A C 2.210 179.796 177.584 0.003 0.000 1.191 96 A CA 1.576 53.618 52.037 0.010 0.000 0.613 96 A CB -0.576 18.432 19.000 0.015 0.000 0.829 96 A HN 0.532 nan 8.150 nan 0.000 0.442 97 E N -0.400 119.804 120.200 0.006 0.000 2.077 97 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 97 E C 1.966 178.575 176.600 0.016 0.000 0.989 97 E CA 0.973 57.380 56.400 0.011 0.000 0.800 97 E CB -0.532 29.180 29.700 0.019 0.000 0.746 97 E HN 0.466 nan 8.360 nan 0.000 0.452 98 L N 0.588 121.824 121.223 0.022 0.000 2.056 98 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 98 L C 2.200 179.083 176.870 0.021 0.000 1.078 98 L CA 2.049 56.910 54.840 0.035 0.000 0.749 98 L CB -0.884 41.206 42.059 0.052 0.000 0.901 98 L HN 0.158 nan 8.230 nan 0.000 0.433 99 G N -1.103 107.704 108.800 0.011 0.000 2.422 99 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 99 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 99 G C 1.706 176.595 174.900 -0.018 0.000 1.146 99 G CA 0.818 45.914 45.100 -0.006 0.000 0.769 99 G HN 0.404 nan 8.290 nan 0.000 0.547 100 K N 0.606 120.998 120.400 -0.013 0.000 2.057 100 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 100 K C 2.305 178.896 176.600 -0.015 0.000 1.049 100 K CA 1.649 57.926 56.287 -0.017 0.000 0.931 100 K CB -0.237 32.255 32.500 -0.013 0.000 0.714 100 K HN 0.452 nan 8.250 nan 0.000 0.440 101 E N -0.029 120.167 120.200 -0.008 0.000 2.051 101 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 101 E C 1.796 178.382 176.600 -0.023 0.000 0.991 101 E CA 1.184 57.579 56.400 -0.009 0.000 0.799 101 E CB -0.171 29.530 29.700 0.002 0.000 0.748 101 E HN 0.423 nan 8.360 nan 0.000 0.449 102 A N 1.226 124.027 122.820 -0.031 0.000 1.902 102 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 102 A C 2.424 179.967 177.584 -0.068 0.000 1.181 102 A CA 1.851 53.850 52.037 -0.063 0.000 0.623 102 A CB -0.839 18.120 19.000 -0.067 0.000 0.818 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 A N -0.220 122.566 122.820 -0.056 0.000 1.902 103 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 103 A C 2.173 179.741 177.584 -0.026 0.000 1.181 103 A CA 1.526 53.530 52.037 -0.054 0.000 0.623 103 A CB -0.635 18.336 19.000 -0.048 0.000 0.818 103 A HN 0.477 nan 8.150 nan 0.000 0.443 104 L N -0.828 120.386 121.223 -0.016 0.000 2.046 104 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 104 L C 2.591 179.464 176.870 0.004 0.000 1.077 104 L CA 1.812 56.653 54.840 0.001 0.000 0.747 104 L CB -0.422 41.636 42.059 -0.003 0.000 0.896 104 L HN 0.370 nan 8.230 nan 0.000 0.432 105 K N -0.104 120.287 120.400 -0.015 0.000 2.097 105 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 105 K C 2.248 178.843 176.600 -0.009 0.000 1.050 105 K CA 1.274 57.550 56.287 -0.019 0.000 0.938 105 K CB -0.245 32.228 32.500 -0.044 0.000 0.718 105 K HN 0.279 nan 8.250 nan 0.000 0.442 106 A N 1.516 124.321 122.820 -0.024 0.000 1.873 106 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 106 A C 2.133 179.761 177.584 0.074 0.000 1.186 106 A CA 1.261 53.288 52.037 -0.018 0.000 0.616 106 A CB -0.605 18.345 19.000 -0.083 0.000 0.823 106 A HN 0.165 nan 8.150 nan 0.000 0.442 107 I N -0.361 120.269 120.570 0.099 0.000 2.208 107 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 107 I C 2.550 178.785 176.117 0.196 0.000 1.097 107 I CA 1.913 63.356 61.300 0.239 0.000 1.363 107 I CB -0.261 37.848 38.000 0.181 0.000 1.051 107 I HN 0.410 nan 8.210 nan 0.000 0.413 108 K N 1.199 121.655 120.400 0.094 0.000 2.009 108 K HA -0.276 4.043 4.320 -0.001 0.000 0.210 108 K C 2.146 178.783 176.600 0.060 0.000 1.049 108 K CA 1.946 58.263 56.287 0.051 0.000 0.929 108 K CB -0.157 32.356 32.500 0.022 0.000 0.714 108 K HN 0.291 nan 8.250 nan 0.000 0.440 109 E N -0.368 119.877 120.200 0.075 0.000 2.077 109 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 109 E C 1.786 178.471 176.600 0.141 0.000 0.989 109 E CA 1.236 57.681 56.400 0.074 0.000 0.800 109 E CB -0.270 29.462 29.700 0.053 0.000 0.746 109 E HN 0.488 nan 8.360 nan 0.000 0.452 110 W N 0.761 122.040 121.300 -0.034 0.000 2.318 110 W HA -0.187 4.472 4.660 -0.001 0.000 0.313 110 W C 1.570 178.073 176.519 -0.026 0.000 1.221 110 W CA 2.886 60.213 57.345 -0.030 0.000 1.266 110 W CB -0.649 28.794 29.460 -0.029 0.000 1.150 110 W HN 0.329 nan 8.180 nan 0.000 0.496 111 G N -0.930 107.810 108.800 -0.100 0.000 2.195 111 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.246 111 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.246 111 G C 0.387 174.995 174.900 -0.486 0.000 0.984 111 G CA 0.291 45.238 45.100 -0.254 0.000 0.633 111 G HN 0.420 nan 8.290 nan 0.000 0.525 112 Q N 0.813 120.023 119.800 -0.982 0.000 2.248 112 Q HA 0.497 4.837 4.340 -0.001 0.000 0.263 112 Q C -2.403 173.186 176.000 -0.685 0.000 1.007 112 Q CA -1.697 53.474 55.803 -1.053 0.000 0.877 112 Q CB 2.216 29.818 28.738 -1.893 0.000 1.315 112 Q HN 0.319 nan 8.270 nan 0.000 0.454 113 P HA 0.032 nan 4.420 nan 0.000 0.275 113 P C 0.086 177.354 177.300 -0.053 0.000 1.228 113 P CA -0.052 62.947 63.100 -0.169 0.000 0.786 113 P CB 0.778 32.407 31.700 -0.118 0.000 0.927 114 K N 0.584 121.021 120.400 0.062 0.000 2.360 114 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 114 K C 1.516 178.196 176.600 0.133 0.000 1.046 114 K CA 1.706 58.095 56.287 0.171 0.000 0.940 114 K CB -0.773 31.788 32.500 0.103 0.000 0.748 114 K HN 0.398 nan 8.250 nan 0.000 0.465 115 S N 1.261 116.998 115.700 0.062 0.000 2.469 115 S HA -0.070 4.399 4.470 -0.001 0.000 0.238 115 S C 1.541 176.186 174.600 0.075 0.000 0.998 115 S CA 0.706 58.932 58.200 0.043 0.000 0.957 115 S CB -0.102 63.102 63.200 0.008 0.000 0.764 115 S HN 0.378 nan 8.310 nan 0.000 0.514 116 K N 0.433 120.914 120.400 0.134 0.000 2.444 116 K HA 0.314 4.633 4.320 -0.001 0.000 0.193 116 K C -0.093 176.703 176.600 0.326 0.000 1.024 116 K CA -0.021 56.391 56.287 0.208 0.000 1.077 116 K CB -0.048 32.556 32.500 0.175 0.000 0.833 116 K HN 0.470 nan 8.250 nan 0.000 0.517 117 I N 1.954 122.689 120.570 0.275 0.000 2.452 117 I HA -0.071 4.099 4.170 -0.001 0.000 0.287 117 I C 1.498 177.647 176.117 0.053 0.000 1.079 117 I CA 0.142 61.520 61.300 0.131 0.000 1.387 117 I CB 1.318 39.354 38.000 0.061 0.000 1.404 117 I HN 0.166 nan 8.210 nan 0.000 0.522 118 T N 1.701 116.284 114.554 0.048 0.000 3.015 118 T HA 0.184 4.534 4.350 -0.001 0.000 0.250 118 T C 0.644 175.164 174.700 -0.300 0.000 1.057 118 T CA 0.289 62.349 62.100 -0.067 0.000 1.066 118 T CB 0.136 69.025 68.868 0.035 0.000 0.959 118 T HN 0.490 nan 8.240 nan 0.000 0.488 119 H N -0.113 118.930 119.070 -0.044 0.000 2.895 119 H HA 0.687 5.243 4.556 -0.001 0.000 0.373 119 H C -1.796 173.495 175.328 -0.061 0.000 1.174 119 H CA -1.015 55.000 56.048 -0.054 0.000 1.144 119 H CB 2.560 32.318 29.762 -0.006 0.000 1.793 119 H HN 0.093 nan 8.280 nan 0.000 0.551 120 L N 3.005 124.258 121.223 0.050 0.000 2.439 120 L HA 0.473 4.812 4.340 -0.001 0.000 0.270 120 L C -1.521 175.381 176.870 0.054 0.000 0.972 120 L CA -0.311 54.535 54.840 0.010 0.000 0.836 120 L CB 1.151 43.185 42.059 -0.042 0.000 1.255 120 L HN 0.510 nan 8.230 nan 0.000 0.404 121 I N 5.773 126.389 120.570 0.077 0.000 2.389 121 I HA 0.548 4.718 4.170 -0.001 0.000 0.288 121 I C -0.840 175.322 176.117 0.075 0.000 0.999 121 I CA -0.827 60.566 61.300 0.154 0.000 1.129 121 I CB 1.907 40.030 38.000 0.205 0.000 1.288 121 I HN 0.278 nan 8.210 nan 0.000 0.444 122 V N 5.493 125.444 119.914 0.062 0.000 2.540 122 V HA 0.385 4.505 4.120 -0.001 0.000 0.302 122 V C -0.679 175.430 176.094 0.025 0.000 1.035 122 V CA -0.607 61.691 62.300 -0.004 0.000 0.873 122 V CB 2.014 33.794 31.823 -0.072 0.000 0.992 122 V HN 0.864 nan 8.190 nan 0.000 0.428 123 C N 5.841 125.150 119.300 0.014 0.000 2.346 123 C HA 0.787 5.247 4.460 -0.001 0.000 0.326 123 C C -0.320 174.651 174.990 -0.032 0.000 1.224 123 C CA -0.375 58.659 59.018 0.027 0.000 1.408 123 C CB -0.566 27.203 27.740 0.048 0.000 2.089 123 C HN 0.986 nan 8.230 nan 0.000 0.456 124 C N 6.276 125.533 119.300 -0.072 0.000 2.431 124 C HA 0.326 4.785 4.460 -0.001 0.000 0.321 124 C C 1.255 176.246 174.990 0.002 0.000 1.202 124 C CA -0.665 58.346 59.018 -0.012 0.000 1.398 124 C CB 0.940 28.706 27.740 0.045 0.000 2.047 124 C HN 1.060 nan 8.230 nan 0.000 0.465 125 L N 3.408 124.609 121.223 -0.037 0.000 2.043 125 L HA 0.080 4.419 4.340 -0.001 0.000 0.212 125 L C 0.917 177.581 176.870 -0.344 0.000 1.075 125 L CA 2.587 57.362 54.840 -0.109 0.000 0.752 125 L CB -0.239 41.798 42.059 -0.036 0.000 0.891 125 L HN 0.896 nan 8.230 nan 0.000 0.432 126 A N -3.254 119.449 122.820 -0.196 0.000 2.588 126 A HA 0.658 4.978 4.320 -0.001 0.000 0.290 126 A C 0.375 177.958 177.584 -0.002 0.000 1.136 126 A CA -0.102 51.780 52.037 -0.259 0.000 0.681 126 A CB 0.835 19.812 19.000 -0.038 0.000 1.282 126 A HN 0.858 nan 8.150 nan 0.000 0.421 127 G N -0.985 107.760 108.800 -0.091 0.000 2.157 127 G HA2 0.134 4.094 3.960 -0.001 0.000 0.118 127 G HA3 0.134 4.094 3.960 -0.001 0.000 0.118 127 G C 0.004 174.549 174.900 -0.591 0.000 1.032 127 G CA -0.170 44.803 45.100 -0.212 0.000 0.697 127 G HN 1.548 nan 8.290 nan 0.000 0.495 128 V N 0.798 120.166 119.914 -0.909 0.000 2.625 128 V HA 0.358 4.478 4.120 -0.001 0.000 0.305 128 V C 0.466 176.148 176.094 -0.686 0.000 1.055 128 V CA 1.453 63.047 62.300 -1.177 0.000 1.209 128 V CB 1.264 32.755 31.823 -0.553 0.000 0.877 128 V HN 0.547 nan 8.190 nan 0.000 0.489 129 D N 4.491 124.605 120.400 -0.476 0.000 2.654 129 D HA 0.564 5.203 4.640 -0.001 0.000 0.231 129 D C -0.952 175.324 176.300 -0.039 0.000 1.239 129 D CA -0.583 53.314 54.000 -0.171 0.000 0.790 129 D CB 1.563 42.312 40.800 -0.085 0.000 1.480 129 D HN 0.398 nan 8.370 nan 0.000 0.442 130 M N 2.979 122.556 119.600 -0.039 0.000 2.106 130 M HA 0.393 4.872 4.480 -0.001 0.000 0.288 130 M C -2.182 174.069 176.300 -0.082 0.000 0.941 130 M CA -1.488 53.792 55.300 -0.033 0.000 0.934 130 M CB 1.788 34.368 32.600 -0.034 0.000 1.551 130 M HN 0.218 nan 8.290 nan 0.000 0.437 131 P HA 0.342 nan 4.420 nan 0.000 0.272 131 P C -0.010 177.322 177.300 0.052 0.000 1.240 131 P CA -0.191 62.835 63.100 -0.124 0.000 0.791 131 P CB 0.722 32.139 31.700 -0.472 0.000 0.978 132 G N -0.577 108.313 108.800 0.150 0.000 2.531 132 G HA2 0.392 4.352 3.960 -0.001 0.000 0.281 132 G HA3 0.392 4.352 3.960 -0.001 0.000 0.281 132 G C 1.006 176.040 174.900 0.225 0.000 1.382 132 G CA -0.098 45.161 45.100 0.265 0.000 1.045 132 G HN 0.531 nan 8.290 nan 0.000 0.533 133 A N -0.325 122.614 122.820 0.198 0.000 2.024 133 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 133 A C 1.994 179.598 177.584 0.032 0.000 1.164 133 A CA 2.260 54.353 52.037 0.094 0.000 0.643 133 A CB -0.548 18.480 19.000 0.047 0.000 0.806 133 A HN 0.710 nan 8.150 nan 0.000 0.451 134 D N -1.332 119.074 120.400 0.010 0.000 2.117 134 D HA -0.244 4.396 4.640 -0.001 0.000 0.198 134 D C 1.838 178.149 176.300 0.018 0.000 0.982 134 D CA 1.606 55.599 54.000 -0.011 0.000 0.828 134 D CB -0.816 39.962 40.800 -0.037 0.000 0.967 134 D HN 0.568 nan 8.370 nan 0.000 0.464 135 Y N 1.536 121.817 120.300 -0.031 0.000 2.163 135 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 135 Y C 2.547 178.437 175.900 -0.017 0.000 1.136 135 Y CA 1.819 59.903 58.100 -0.026 0.000 1.147 135 Y CB -0.254 38.198 38.460 -0.013 0.000 0.987 135 Y HN -0.173 nan 8.280 nan 0.000 0.509 136 Q N 0.492 120.276 119.800 -0.027 0.000 2.061 136 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 136 Q C 2.464 178.372 176.000 -0.154 0.000 0.984 136 Q CA 2.079 57.821 55.803 -0.101 0.000 0.846 136 Q CB -0.712 28.050 28.738 0.041 0.000 0.902 136 Q HN 0.575 nan 8.270 nan 0.000 0.421 137 L N 0.172 121.337 121.223 -0.097 0.000 2.083 137 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 137 L C 2.458 179.255 176.870 -0.122 0.000 1.083 137 L CA 1.256 56.043 54.840 -0.088 0.000 0.752 137 L CB -0.623 41.400 42.059 -0.060 0.000 0.899 137 L HN 0.215 nan 8.230 nan 0.000 0.433 138 T N -0.523 113.933 114.554 -0.163 0.000 2.746 138 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 138 T C 1.943 176.521 174.700 -0.203 0.000 1.039 138 T CA 1.088 63.087 62.100 -0.168 0.000 1.142 138 T CB -0.017 68.743 68.868 -0.179 0.000 0.866 138 T HN 0.223 nan 8.240 nan 0.000 0.444 139 K N 1.002 121.212 120.400 -0.318 0.000 2.031 139 K HA 0.118 4.437 4.320 -0.001 0.000 0.205 139 K C 2.373 178.881 176.600 -0.153 0.000 1.049 139 K CA 0.816 56.939 56.287 -0.273 0.000 0.939 139 K CB -0.724 31.542 32.500 -0.391 0.000 0.717 139 K HN 0.338 nan 8.250 nan 0.000 0.438 140 L N 0.860 122.003 121.223 -0.133 0.000 2.042 140 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 140 L C 2.226 179.060 176.870 -0.059 0.000 1.076 140 L CA 1.113 55.907 54.840 -0.077 0.000 0.749 140 L CB -0.340 41.684 42.059 -0.059 0.000 0.893 140 L HN 0.096 nan 8.230 nan 0.000 0.432 141 L N -1.021 120.164 121.223 -0.063 0.000 2.592 141 L HA 0.033 4.373 4.340 -0.001 0.000 0.227 141 L C 0.346 177.192 176.870 -0.040 0.000 1.127 141 L CA -0.109 54.706 54.840 -0.042 0.000 0.884 141 L CB -0.256 41.782 42.059 -0.036 0.000 1.065 141 L HN 0.228 nan 8.230 nan 0.000 0.457 142 D N 0.980 121.345 120.400 -0.059 0.000 2.689 142 D HA -0.198 4.442 4.640 -0.001 0.000 0.237 142 D C -0.035 176.240 176.300 -0.041 0.000 1.148 142 D CA 0.482 54.451 54.000 -0.053 0.000 0.656 142 D CB -0.878 39.900 40.800 -0.036 0.000 1.050 142 D HN 0.160 nan 8.370 nan 0.000 0.426 143 L N -0.268 120.924 121.223 -0.051 0.000 2.479 143 L HA 0.249 4.588 4.340 -0.001 0.000 0.248 143 L C 1.315 178.160 176.870 -0.041 0.000 1.205 143 L CA -0.577 54.241 54.840 -0.036 0.000 0.817 143 L CB 0.208 42.240 42.059 -0.044 0.000 1.162 143 L HN 0.167 nan 8.230 nan 0.000 0.486 144 D N 1.886 122.267 120.400 -0.032 0.000 2.493 144 D HA -0.015 4.624 4.640 -0.001 0.000 0.240 144 D C -1.570 174.701 176.300 -0.049 0.000 1.142 144 D CA -1.109 52.870 54.000 -0.036 0.000 0.872 144 D CB 1.383 42.163 40.800 -0.034 0.000 1.173 144 D HN 0.259 nan 8.370 nan 0.000 0.467 145 P HA -0.049 nan 4.420 nan 0.000 0.230 145 P C 0.559 177.833 177.300 -0.043 0.000 1.158 145 P CA 0.409 63.487 63.100 -0.037 0.000 0.769 145 P CB 0.394 32.082 31.700 -0.020 0.000 0.807 146 S N -0.341 115.326 115.700 -0.055 0.000 2.614 146 S HA 0.097 4.567 4.470 -0.001 0.000 0.230 146 S C 0.698 175.229 174.600 -0.115 0.000 0.952 146 S CA -0.424 57.732 58.200 -0.073 0.000 0.949 146 S CB -0.439 62.723 63.200 -0.063 0.000 0.786 146 S HN -0.005 nan 8.310 nan 0.000 0.478 147 V N 2.924 122.770 119.914 -0.114 0.000 2.673 147 V HA 0.136 4.255 4.120 -0.001 0.000 0.303 147 V C -0.084 175.885 176.094 -0.209 0.000 1.046 147 V CA 0.008 62.212 62.300 -0.158 0.000 1.126 147 V CB 0.450 32.206 31.823 -0.112 0.000 0.934 147 V HN 0.266 nan 8.190 nan 0.000 0.487 148 K N 7.229 127.431 120.400 -0.331 0.000 2.310 148 K HA 0.412 4.731 4.320 -0.001 0.000 0.290 148 K C -0.270 176.126 176.600 -0.340 0.000 1.077 148 K CA -0.061 56.008 56.287 -0.363 0.000 0.922 148 K CB 0.718 32.941 32.500 -0.461 0.000 1.057 148 K HN 0.657 nan 8.250 nan 0.000 0.479 149 R N 2.328 122.599 120.500 -0.383 0.000 2.668 149 R HA 0.487 4.826 4.340 -0.001 0.000 0.279 149 R C -0.698 175.253 176.300 -0.581 0.000 0.976 149 R CA -0.615 55.281 56.100 -0.341 0.000 0.978 149 R CB 1.128 31.321 30.300 -0.178 0.000 1.133 149 R HN 0.403 nan 8.270 nan 0.000 0.484 150 F N 1.645 121.535 119.950 -0.100 0.000 2.557 150 F HA 0.381 4.907 4.527 -0.001 0.000 0.316 150 F C -0.389 175.205 175.800 -0.344 0.000 1.141 150 F CA -1.043 56.808 58.000 -0.249 0.000 0.922 150 F CB 2.206 41.095 39.000 -0.185 0.000 1.194 150 F HN 0.218 nan 8.300 nan 0.000 0.443 151 M N 5.214 124.636 119.600 -0.295 0.000 2.190 151 M HA 0.553 5.032 4.480 -0.001 0.000 0.312 151 M C -2.097 173.900 176.300 -0.506 0.000 0.990 151 M CA -0.433 54.663 55.300 -0.339 0.000 0.927 151 M CB 0.677 33.142 32.600 -0.225 0.000 1.571 151 M HN 0.341 nan 8.290 nan 0.000 0.427 152 F N 5.432 125.273 119.950 -0.182 0.000 2.403 152 F HA 0.515 5.041 4.527 -0.001 0.000 0.355 152 F C -1.197 174.485 175.800 -0.196 0.000 1.119 152 F CA -0.421 57.514 58.000 -0.107 0.000 1.007 152 F CB 0.946 39.917 39.000 -0.049 0.000 1.194 152 F HN 0.429 nan 8.300 nan 0.000 0.443 153 Y N 1.003 121.438 120.300 0.224 0.000 2.387 153 Y HA 0.376 4.925 4.550 -0.001 0.000 0.336 153 Y C 0.248 176.276 175.900 0.214 0.000 1.067 153 Y CA -1.350 56.839 58.100 0.150 0.000 1.114 153 Y CB 0.885 39.455 38.460 0.184 0.000 1.208 153 Y HN 0.619 nan 8.280 nan 0.000 0.458 154 H N 0.958 120.184 119.070 0.260 0.000 2.770 154 H HA -0.192 4.364 4.556 -0.001 0.000 0.309 154 H C 0.426 175.801 175.328 0.079 0.000 1.206 154 H CA 0.701 56.840 56.048 0.151 0.000 1.147 154 H CB -1.385 28.472 29.762 0.158 0.000 1.422 154 H HN 0.669 nan 8.280 nan 0.000 0.420 155 L N -1.102 120.146 121.223 0.042 0.000 2.145 155 L HA 0.254 4.594 4.340 -0.001 0.000 0.201 155 L C 1.787 178.421 176.870 -0.393 0.000 1.075 155 L CA 0.880 55.638 54.840 -0.136 0.000 0.773 155 L CB -0.128 41.767 42.059 -0.274 0.000 0.936 155 L HN 0.718 nan 8.230 nan 0.000 0.451 156 G N -1.556 107.030 108.800 -0.357 0.000 2.466 156 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.316 156 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.316 156 G C 0.079 174.700 174.900 -0.464 0.000 1.270 156 G CA -0.412 44.488 45.100 -0.333 0.000 0.982 156 G HN -0.000 nan 8.290 nan 0.000 0.506 157 C N 0.638 119.732 119.300 -0.343 0.000 2.466 157 C HA 0.130 4.590 4.460 -0.001 0.000 0.283 157 C C 2.091 176.776 174.990 -0.509 0.000 1.472 157 C CA 1.594 60.323 59.018 -0.482 0.000 1.765 157 C CB -2.288 25.199 27.740 -0.423 0.000 1.724 157 C HN 0.617 nan 8.230 nan 0.000 0.560 158 Y N -0.600 119.572 120.300 -0.213 0.000 2.462 158 Y HA 0.520 5.070 4.550 -0.001 0.000 0.261 158 Y C 2.033 177.822 175.900 -0.185 0.000 1.146 158 Y CA 0.167 58.155 58.100 -0.188 0.000 1.283 158 Y CB -1.194 37.215 38.460 -0.085 0.000 1.090 158 Y HN 0.027 nan 8.280 nan 0.000 0.526 159 A N 1.655 124.235 122.820 -0.399 0.000 2.076 159 A HA -0.071 4.249 4.320 -0.001 0.000 0.220 159 A C 2.440 179.971 177.584 -0.087 0.000 1.160 159 A CA 1.638 53.529 52.037 -0.244 0.000 0.653 159 A CB -1.498 17.304 19.000 -0.330 0.000 0.801 159 A HN 0.622 nan 8.150 nan 0.000 0.455 160 G N -0.495 108.250 108.800 -0.092 0.000 2.442 160 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.219 160 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.219 160 G C 1.467 176.338 174.900 -0.049 0.000 1.141 160 G CA 1.216 46.290 45.100 -0.043 0.000 0.763 160 G HN 0.681 nan 8.290 nan 0.000 0.554 161 G N 0.061 108.799 108.800 -0.104 0.000 2.403 161 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.216 161 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.216 161 G C 1.834 176.700 174.900 -0.058 0.000 1.154 161 G CA 1.621 46.663 45.100 -0.097 0.000 0.784 161 G HN 0.370 nan 8.290 nan 0.000 0.538 162 T N 1.417 115.946 114.554 -0.042 0.000 2.684 162 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 162 T C 2.702 177.312 174.700 -0.150 0.000 1.036 162 T CA 1.988 64.019 62.100 -0.115 0.000 1.148 162 T CB -0.535 68.232 68.868 -0.168 0.000 0.863 162 T HN 0.318 nan 8.240 nan 0.000 0.436 163 V N 0.294 120.155 119.914 -0.089 0.000 2.515 163 V HA -0.022 4.098 4.120 -0.001 0.000 0.250 163 V C 2.276 178.379 176.094 0.015 0.000 1.058 163 V CA 1.364 63.648 62.300 -0.026 0.000 1.064 163 V CB -1.168 30.679 31.823 0.041 0.000 0.675 163 V HN 0.415 nan 8.190 nan 0.000 0.461 164 L N -0.107 121.147 121.223 0.051 0.000 2.109 164 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 164 L C 2.958 179.816 176.870 -0.021 0.000 1.086 164 L CA 1.932 56.796 54.840 0.040 0.000 0.760 164 L CB -0.564 41.533 42.059 0.064 0.000 0.910 164 L HN 0.303 nan 8.230 nan 0.000 0.437 165 R N 0.419 120.888 120.500 -0.052 0.000 2.091 165 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 165 R C 2.288 178.545 176.300 -0.072 0.000 1.136 165 R CA 1.544 57.600 56.100 -0.074 0.000 0.959 165 R CB -0.234 30.009 30.300 -0.095 0.000 0.856 165 R HN 0.189 nan 8.270 nan 0.000 0.437 166 L N 0.487 121.665 121.223 -0.075 0.000 2.005 166 L HA 0.058 4.398 4.340 -0.001 0.000 0.207 166 L C 2.272 179.112 176.870 -0.051 0.000 1.072 166 L CA 2.176 56.969 54.840 -0.078 0.000 0.744 166 L CB -0.932 41.088 42.059 -0.066 0.000 0.895 166 L HN 0.240 nan 8.230 nan 0.000 0.433 167 A N -0.340 122.463 122.820 -0.029 0.000 1.940 167 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 167 A C 2.454 180.005 177.584 -0.054 0.000 1.176 167 A CA 2.123 54.137 52.037 -0.038 0.000 0.631 167 A CB -0.706 18.274 19.000 -0.034 0.000 0.814 167 A HN 0.564 nan 8.150 nan 0.000 0.446 168 K N -0.510 119.865 120.400 -0.043 0.000 2.009 168 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 168 K C 1.368 177.941 176.600 -0.044 0.000 1.049 168 K CA 1.868 58.132 56.287 -0.038 0.000 0.929 168 K CB -0.254 32.225 32.500 -0.035 0.000 0.714 168 K HN 0.374 nan 8.250 nan 0.000 0.440 169 D N 0.635 121.005 120.400 -0.049 0.000 2.144 169 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 169 D C 1.991 178.259 176.300 -0.052 0.000 0.978 169 D CA 1.025 54.998 54.000 -0.044 0.000 0.833 169 D CB -0.076 40.698 40.800 -0.044 0.000 0.961 169 D HN 0.313 nan 8.370 nan 0.000 0.470 170 I N 1.212 121.733 120.570 -0.081 0.000 2.142 170 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 170 I C 2.522 178.537 176.117 -0.169 0.000 1.078 170 I CA 1.111 62.315 61.300 -0.160 0.000 1.343 170 I CB -0.255 37.577 38.000 -0.281 0.000 1.046 170 I HN -0.080 nan 8.210 nan 0.000 0.405 171 A N 0.348 123.088 122.820 -0.133 0.000 1.908 171 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 171 A C 2.160 179.722 177.584 -0.037 0.000 1.181 171 A CA 1.851 53.839 52.037 -0.082 0.000 0.627 171 A CB -0.601 18.363 19.000 -0.060 0.000 0.818 171 A HN 0.489 nan 8.150 nan 0.000 0.445 172 E N -1.224 118.957 120.200 -0.031 0.000 2.299 172 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 172 E C 1.271 177.869 176.600 -0.004 0.000 0.998 172 E CA 0.746 57.140 56.400 -0.011 0.000 0.851 172 E CB -0.044 29.650 29.700 -0.010 0.000 0.795 172 E HN 0.626 nan 8.360 nan 0.000 0.492 173 N N 0.365 119.059 118.700 -0.009 0.000 2.236 173 N HA 0.011 4.750 4.740 -0.001 0.000 0.196 173 N C -0.768 174.754 175.510 0.020 0.000 1.114 173 N CA 0.110 53.164 53.050 0.006 0.000 0.859 173 N CB 0.576 39.068 38.487 0.008 0.000 0.982 173 N HN -0.069 nan 8.380 nan 0.000 0.493 174 N N 1.012 119.723 118.700 0.018 0.000 2.573 174 N HA 0.045 4.785 4.740 -0.001 0.000 0.262 174 N C -1.289 174.252 175.510 0.051 0.000 1.029 174 N CA -0.374 52.707 53.050 0.051 0.000 0.882 174 N CB 1.711 40.255 38.487 0.094 0.000 1.204 174 N HN 0.147 nan 8.380 nan 0.000 0.519 175 K N 0.596 121.025 120.400 0.048 0.000 2.472 175 K HA 0.045 4.365 4.320 -0.001 0.000 0.280 175 K C 1.089 177.724 176.600 0.060 0.000 1.028 175 K CA 1.186 57.500 56.287 0.046 0.000 1.045 175 K CB 0.094 32.617 32.500 0.038 0.000 0.902 175 K HN 0.754 nan 8.250 nan 0.000 0.478 176 G N 2.122 110.959 108.800 0.063 0.000 2.179 176 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 176 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 176 G C 0.198 175.162 174.900 0.107 0.000 0.977 176 G CA 0.198 45.347 45.100 0.081 0.000 0.641 176 G HN 0.967 nan 8.290 nan 0.000 0.533 177 A N 0.207 123.089 122.820 0.103 0.000 2.540 177 A HA 0.583 4.903 4.320 -0.001 0.000 0.239 177 A C 0.689 178.334 177.584 0.102 0.000 1.061 177 A CA 0.542 52.664 52.037 0.142 0.000 0.758 177 A CB 0.247 19.298 19.000 0.086 0.000 0.991 177 A HN 0.388 nan 8.150 nan 0.000 0.502 178 R N 2.048 122.623 120.500 0.124 0.000 2.473 178 R HA 0.407 4.747 4.340 -0.001 0.000 0.303 178 R C -1.496 174.764 176.300 -0.066 0.000 1.002 178 R CA -0.510 55.586 56.100 -0.008 0.000 0.884 178 R CB 1.392 31.744 30.300 0.086 0.000 1.173 178 R HN 0.465 nan 8.270 nan 0.000 0.464 179 V N 4.536 124.368 119.914 -0.136 0.000 2.394 179 V HA 0.340 4.460 4.120 -0.001 0.000 0.282 179 V C 0.035 176.006 176.094 -0.206 0.000 1.031 179 V CA -0.939 61.302 62.300 -0.099 0.000 0.881 179 V CB 1.566 33.342 31.823 -0.079 0.000 0.982 179 V HN 0.457 nan 8.190 nan 0.000 0.451 180 L N 7.205 128.333 121.223 -0.159 0.000 2.272 180 L HA 0.620 4.959 4.340 -0.001 0.000 0.289 180 L C -0.457 176.334 176.870 -0.132 0.000 1.032 180 L CA 0.299 55.024 54.840 -0.193 0.000 0.810 180 L CB 0.781 42.747 42.059 -0.156 0.000 1.205 180 L HN 0.527 nan 8.230 nan 0.000 0.422 181 I N 5.646 126.108 120.570 -0.180 0.000 2.404 181 I HA 0.485 4.655 4.170 -0.001 0.000 0.293 181 I C -0.885 175.110 176.117 -0.203 0.000 0.992 181 I CA -0.865 60.332 61.300 -0.171 0.000 1.149 181 I CB 1.919 39.766 38.000 -0.255 0.000 1.315 181 I HN 0.268 nan 8.210 nan 0.000 0.446 182 V N 5.458 125.292 119.914 -0.133 0.000 2.447 182 V HA 0.243 4.362 4.120 -0.001 0.000 0.292 182 V C -0.691 175.361 176.094 -0.070 0.000 1.021 182 V CA -0.507 61.724 62.300 -0.115 0.000 0.850 182 V CB 1.606 33.384 31.823 -0.076 0.000 1.005 182 V HN 0.808 nan 8.190 nan 0.000 0.426 183 C N 3.671 122.935 119.300 -0.060 0.000 2.225 183 C HA 0.577 5.037 4.460 -0.001 0.000 0.323 183 C C 0.836 175.855 174.990 0.049 0.000 1.164 183 C CA -0.344 58.687 59.018 0.022 0.000 1.565 183 C CB 0.304 28.112 27.740 0.114 0.000 2.124 183 C HN 0.833 nan 8.230 nan 0.000 0.461 184 S N 3.451 119.170 115.700 0.033 0.000 2.520 184 S HA 0.346 4.815 4.470 -0.001 0.000 0.324 184 S C -0.477 174.154 174.600 0.052 0.000 1.069 184 S CA -0.303 57.926 58.200 0.048 0.000 1.121 184 S CB 0.020 63.236 63.200 0.027 0.000 0.971 184 S HN 0.720 nan 8.310 nan 0.000 0.463 185 E N 4.618 124.860 120.200 0.071 0.000 2.133 185 E HA 0.371 4.720 4.350 -0.001 0.000 0.274 185 E C -0.558 176.085 176.600 0.072 0.000 0.930 185 E CA -0.370 56.067 56.400 0.062 0.000 0.770 185 E CB 1.390 31.127 29.700 0.061 0.000 1.104 185 E HN 0.588 nan 8.360 nan 0.000 0.403 186 M N 1.522 121.163 119.600 0.068 0.000 2.395 186 M HA 0.203 4.682 4.480 -0.001 0.000 0.307 186 M C 0.631 176.990 176.300 0.098 0.000 1.091 186 M CA -0.493 54.856 55.300 0.082 0.000 0.919 186 M CB 1.996 34.626 32.600 0.051 0.000 1.662 186 M HN 0.344 nan 8.290 nan 0.000 0.440 187 T N -3.019 111.611 114.554 0.126 0.000 3.163 187 T HA 0.080 4.429 4.350 -0.001 0.000 0.252 187 T C 1.115 175.935 174.700 0.201 0.000 1.056 187 T CA 0.092 62.284 62.100 0.152 0.000 0.947 187 T CB -0.418 68.541 68.868 0.153 0.000 1.016 187 T HN 0.636 nan 8.240 nan 0.000 0.554 188 T N 2.203 116.865 114.554 0.180 0.000 2.881 188 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 188 T C 1.884 176.698 174.700 0.188 0.000 1.068 188 T CA 1.718 63.935 62.100 0.195 0.000 1.131 188 T CB -0.516 68.457 68.868 0.176 0.000 0.871 188 T HN 0.484 nan 8.240 nan 0.000 0.479 189 T N 0.206 114.861 114.554 0.168 0.000 3.088 189 T HA 0.022 4.371 4.350 -0.001 0.000 0.259 189 T C 1.917 176.704 174.700 0.145 0.000 1.122 189 T CA 0.401 62.595 62.100 0.156 0.000 1.095 189 T CB -0.229 68.754 68.868 0.191 0.000 0.930 189 T HN 0.481 nan 8.240 nan 0.000 0.508 190 C N -0.060 119.339 119.300 0.164 0.000 2.820 190 C HA 0.419 4.878 4.460 -0.001 0.000 0.323 190 C C 0.883 175.948 174.990 0.125 0.000 1.279 190 C CA -1.378 57.722 59.018 0.136 0.000 1.790 190 C CB -0.935 26.885 27.740 0.133 0.000 2.328 190 C HN 0.522 nan 8.230 nan 0.000 0.579 191 F N 4.853 124.840 119.950 0.062 0.000 2.590 191 F HA 0.276 4.802 4.527 -0.001 0.000 0.389 191 F C 0.879 176.725 175.800 0.077 0.000 1.049 191 F CA 0.688 58.733 58.000 0.076 0.000 1.199 191 F CB 0.114 39.174 39.000 0.099 0.000 1.058 191 F HN 0.354 nan 8.300 nan 0.000 0.556 192 R N 3.949 124.298 120.500 -0.250 0.000 2.733 192 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 192 R C -0.513 175.715 176.300 -0.120 0.000 1.029 192 R CA -0.910 55.151 56.100 -0.064 0.000 0.888 192 R CB 0.421 30.704 30.300 -0.029 0.000 1.251 192 R HN 0.714 nan 8.270 nan 0.000 0.464 193 G N 0.968 109.729 108.800 -0.065 0.000 2.667 193 G HA2 0.381 4.341 3.960 -0.001 0.000 0.250 193 G HA3 0.381 4.341 3.960 -0.001 0.000 0.250 193 G C -2.163 172.686 174.900 -0.085 0.000 1.212 193 G CA -1.082 43.885 45.100 -0.222 0.000 0.874 193 G HN 0.540 nan 8.290 nan 0.000 0.561 194 P HA 0.275 nan 4.420 nan 0.000 0.276 194 P C -0.686 176.411 177.300 -0.337 0.000 1.252 194 P CA -0.268 62.693 63.100 -0.232 0.000 0.802 194 P CB 1.789 33.279 31.700 -0.349 0.000 1.035 195 S N -0.064 115.397 115.700 -0.399 0.000 2.614 195 S HA 0.202 4.671 4.470 -0.001 0.000 0.288 195 S C 0.730 175.199 174.600 -0.218 0.000 1.137 195 S CA -0.548 57.328 58.200 -0.540 0.000 0.992 195 S CB 0.902 63.340 63.200 -1.269 0.000 1.026 195 S HN 0.349 nan 8.310 nan 0.000 0.486 196 E N 1.899 122.018 120.200 -0.136 0.000 2.208 196 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 196 E C 1.642 178.215 176.600 -0.045 0.000 0.988 196 E CA 1.561 57.929 56.400 -0.052 0.000 0.828 196 E CB 0.047 29.730 29.700 -0.028 0.000 0.763 196 E HN 0.893 nan 8.360 nan 0.000 0.478 197 T N -2.206 112.319 114.554 -0.049 0.000 3.014 197 T HA -0.049 4.300 4.350 -0.001 0.000 0.263 197 T C 0.620 175.186 174.700 -0.223 0.000 1.078 197 T CA 0.542 62.598 62.100 -0.073 0.000 1.135 197 T CB -0.071 68.810 68.868 0.023 0.000 0.895 197 T HN 0.057 nan 8.240 nan 0.000 0.480 198 H N 0.602 119.625 119.070 -0.078 0.000 2.348 198 H HA 0.516 5.071 4.556 -0.001 0.000 0.232 198 H C 0.790 176.115 175.328 -0.006 0.000 1.419 198 H CA -0.589 55.465 56.048 0.009 0.000 1.416 198 H CB 0.234 30.043 29.762 0.078 0.000 1.510 198 H HN 0.075 nan 8.280 nan 0.000 0.507 199 L N 0.435 121.706 121.223 0.079 0.000 2.187 199 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 199 L C 1.768 178.722 176.870 0.140 0.000 1.100 199 L CA 1.356 56.249 54.840 0.089 0.000 0.765 199 L CB -0.064 42.035 42.059 0.067 0.000 0.904 199 L HN 0.603 nan 8.230 nan 0.000 0.437 200 D N -1.540 118.971 120.400 0.185 0.000 2.277 200 D HA -0.158 4.482 4.640 -0.001 0.000 0.208 200 D C 2.113 178.604 176.300 0.318 0.000 0.962 200 D CA 1.030 55.177 54.000 0.244 0.000 0.865 200 D CB -0.183 40.776 40.800 0.265 0.000 0.939 200 D HN 0.127 nan 8.370 nan 0.000 0.510 201 S N 0.868 116.730 115.700 0.270 0.000 2.370 201 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 201 S C 2.119 176.756 174.600 0.062 0.000 1.033 201 S CA 1.952 60.300 58.200 0.246 0.000 1.011 201 S CB -0.529 62.836 63.200 0.275 0.000 0.852 201 S HN 0.506 nan 8.310 nan 0.000 0.457 202 M N -0.178 119.466 119.600 0.073 0.000 2.549 202 M HA 0.076 4.555 4.480 -0.001 0.000 0.260 202 M C 1.708 178.020 176.300 0.019 0.000 1.076 202 M CA 1.209 56.537 55.300 0.047 0.000 1.090 202 M CB -0.776 31.942 32.600 0.197 0.000 1.418 202 M HN 0.231 nan 8.290 nan 0.000 0.486 203 I N 1.847 122.390 120.570 -0.046 0.000 2.335 203 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 203 I C 2.741 178.573 176.117 -0.475 0.000 1.129 203 I CA 1.431 62.655 61.300 -0.126 0.000 1.402 203 I CB -0.926 37.124 38.000 0.084 0.000 1.069 203 I HN 0.519 nan 8.210 nan 0.000 0.424 204 G N 0.072 108.245 108.800 -1.046 0.000 2.418 204 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 204 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 204 G C 1.501 176.099 174.900 -0.502 0.000 1.158 204 G CA 0.503 44.906 45.100 -1.161 0.000 0.771 204 G HN 0.328 nan 8.290 nan 0.000 0.545 205 Q N 0.046 119.616 119.800 -0.382 0.000 2.435 205 Q HA 0.395 4.734 4.340 -0.001 0.000 0.207 205 Q C 2.440 178.356 176.000 -0.140 0.000 0.956 205 Q CA 0.902 56.512 55.803 -0.320 0.000 0.917 205 Q CB 0.043 28.355 28.738 -0.710 0.000 0.997 205 Q HN 0.474 nan 8.270 nan 0.000 0.497 206 A N 0.010 122.763 122.820 -0.112 0.000 2.044 206 A HA 0.105 4.424 4.320 -0.001 0.000 0.213 206 A C 1.752 179.163 177.584 -0.289 0.000 1.169 206 A CA 0.784 52.672 52.037 -0.248 0.000 0.724 206 A CB -0.120 18.656 19.000 -0.373 0.000 0.840 206 A HN 0.468 nan 8.150 nan 0.000 0.463 207 I N -4.055 116.369 120.570 -0.243 0.000 4.244 207 I HA 0.370 4.539 4.170 -0.001 0.000 0.318 207 I C -0.203 175.824 176.117 -0.151 0.000 1.282 207 I CA -0.186 61.003 61.300 -0.184 0.000 1.276 207 I CB 0.081 38.015 38.000 -0.110 0.000 1.183 207 I HN -0.089 nan 8.210 nan 0.000 0.431 208 L N 3.365 124.494 121.223 -0.157 0.000 2.360 208 L HA 0.583 4.923 4.340 -0.001 0.000 0.276 208 L C 0.533 177.354 176.870 -0.081 0.000 1.121 208 L CA -0.182 54.610 54.840 -0.079 0.000 0.845 208 L CB 0.734 42.764 42.059 -0.048 0.000 1.143 208 L HN 0.273 nan 8.230 nan 0.000 0.452 209 G N 1.860 110.636 108.800 -0.039 0.000 2.685 209 G HA2 0.525 4.484 3.960 -0.001 0.000 0.298 209 G HA3 0.525 4.484 3.960 -0.001 0.000 0.298 209 G C -1.406 173.519 174.900 0.041 0.000 1.277 209 G CA -0.514 44.576 45.100 -0.016 0.000 0.986 209 G HN 0.445 nan 8.290 nan 0.000 0.487 210 D N -0.891 119.566 120.400 0.096 0.000 2.217 210 D HA 0.695 5.335 4.640 -0.001 0.000 0.248 210 D C 0.367 176.733 176.300 0.110 0.000 1.008 210 D CA 0.302 54.370 54.000 0.114 0.000 0.914 210 D CB 1.810 42.705 40.800 0.158 0.000 1.182 210 D HN 0.800 nan 8.370 nan 0.000 0.451 211 G N -1.044 107.812 108.800 0.094 0.000 2.404 211 G HA2 0.588 4.547 3.960 -0.001 0.000 0.298 211 G HA3 0.588 4.547 3.960 -0.001 0.000 0.298 211 G C -1.914 173.104 174.900 0.197 0.000 1.577 211 G CA -0.449 44.728 45.100 0.129 0.000 0.847 211 G HN 0.550 nan 8.290 nan 0.000 0.598 212 A N -0.516 122.470 122.820 0.277 0.000 2.414 212 A HA 1.073 5.392 4.320 -0.001 0.000 0.306 212 A C -0.084 177.606 177.584 0.177 0.000 1.054 212 A CA 0.044 52.195 52.037 0.190 0.000 0.724 212 A CB 1.776 20.827 19.000 0.086 0.000 1.267 212 A HN 2.466 nan 8.150 nan 0.000 0.418 213 A N 0.609 123.487 122.820 0.098 0.000 2.393 213 A HA 0.900 5.220 4.320 -0.001 0.000 0.306 213 A C -0.306 177.166 177.584 -0.187 0.000 1.050 213 A CA 0.069 52.065 52.037 -0.069 0.000 0.724 213 A CB 1.404 20.463 19.000 0.097 0.000 1.248 213 A HN 2.409 nan 8.150 nan 0.000 0.424 214 A N 1.070 123.746 122.820 -0.240 0.000 2.386 214 A HA 0.864 5.184 4.320 -0.001 0.000 0.311 214 A C -0.401 176.998 177.584 -0.309 0.000 1.068 214 A CA -0.120 51.760 52.037 -0.262 0.000 0.743 214 A CB 1.393 20.293 19.000 -0.166 0.000 1.258 214 A HN 2.300 nan 8.150 nan 0.000 0.429 215 V N -0.432 119.268 119.914 -0.356 0.000 3.049 215 V HA 0.754 4.873 4.120 -0.001 0.000 0.309 215 V C -1.092 174.829 176.094 -0.287 0.000 1.148 215 V CA -0.929 61.189 62.300 -0.304 0.000 0.990 215 V CB 1.871 33.477 31.823 -0.362 0.000 1.039 215 V HN 0.685 nan 8.190 nan 0.000 0.430 216 I N 2.949 123.344 120.570 -0.290 0.000 2.378 216 I HA 0.629 4.798 4.170 -0.001 0.000 0.291 216 I C -0.403 175.521 176.117 -0.322 0.000 0.992 216 I CA -0.550 60.482 61.300 -0.446 0.000 1.154 216 I CB 1.730 39.248 38.000 -0.803 0.000 1.315 216 I HN 0.549 nan 8.210 nan 0.000 0.448 217 V N 5.005 124.751 119.914 -0.279 0.000 2.604 217 V HA 0.933 5.052 4.120 -0.001 0.000 0.305 217 V C 0.229 176.239 176.094 -0.141 0.000 1.043 217 V CA -0.414 61.792 62.300 -0.157 0.000 0.888 217 V CB 1.999 33.762 31.823 -0.100 0.000 0.995 217 V HN 0.966 nan 8.190 nan 0.000 0.429 218 G N 2.352 111.109 108.800 -0.071 0.000 2.703 218 G HA2 0.747 4.707 3.960 -0.001 0.000 0.294 218 G HA3 0.747 4.707 3.960 -0.001 0.000 0.294 218 G C -1.208 173.698 174.900 0.009 0.000 1.451 218 G CA -0.027 45.059 45.100 -0.024 0.000 0.869 218 G HN 1.036 nan 8.290 nan 0.000 0.516 219 A N 0.366 123.197 122.820 0.018 0.000 2.294 219 A HA 0.765 5.084 4.320 -0.001 0.000 0.330 219 A C 0.341 177.948 177.584 0.037 0.000 1.133 219 A CA 0.342 52.394 52.037 0.024 0.000 0.836 219 A CB 0.881 19.890 19.000 0.016 0.000 1.190 219 A HN 1.697 nan 8.150 nan 0.000 0.492 220 D N -0.232 120.188 120.400 0.034 0.000 2.956 220 D HA -0.089 4.550 4.640 -0.001 0.000 0.240 220 D C -2.348 173.979 176.300 0.046 0.000 1.141 220 D CA 0.360 54.381 54.000 0.035 0.000 0.820 220 D CB -1.027 39.793 40.800 0.033 0.000 0.988 220 D HN 0.303 nan 8.370 nan 0.000 0.417 221 P HA 0.137 nan 4.420 nan 0.000 0.268 221 P C -0.367 176.960 177.300 0.045 0.000 1.205 221 P CA -0.167 62.970 63.100 0.061 0.000 0.771 221 P CB 0.525 32.255 31.700 0.050 0.000 0.858 222 D N 3.062 123.492 120.400 0.049 0.000 2.468 222 D HA 0.052 4.691 4.640 -0.001 0.000 0.218 222 D C 1.006 177.312 176.300 0.010 0.000 1.155 222 D CA -0.064 53.949 54.000 0.022 0.000 0.924 222 D CB -0.061 40.746 40.800 0.011 0.000 1.029 222 D HN 0.252 nan 8.370 nan 0.000 0.515 223 L N 2.523 123.750 121.223 0.006 0.000 2.551 223 L HA -0.136 4.203 4.340 -0.001 0.000 0.230 223 L C 2.108 178.971 176.870 -0.013 0.000 1.163 223 L CA 1.254 56.092 54.840 -0.002 0.000 0.826 223 L CB -0.687 41.369 42.059 -0.005 0.000 0.943 223 L HN 0.440 nan 8.230 nan 0.000 0.452 224 T N -5.206 109.337 114.554 -0.018 0.000 3.100 224 T HA 0.030 4.380 4.350 -0.001 0.000 0.253 224 T C 1.274 175.949 174.700 -0.041 0.000 1.118 224 T CA 0.719 62.803 62.100 -0.027 0.000 1.058 224 T CB 0.785 69.636 68.868 -0.028 0.000 0.953 224 T HN 0.200 nan 8.240 nan 0.000 0.515 225 V N -0.768 119.118 119.914 -0.046 0.000 3.155 225 V HA 0.367 4.486 4.120 -0.001 0.000 0.225 225 V C -0.353 175.703 176.094 -0.063 0.000 1.462 225 V CA -0.231 62.024 62.300 -0.075 0.000 1.270 225 V CB 0.816 32.566 31.823 -0.122 0.000 1.112 225 V HN 0.388 nan 8.190 nan 0.000 0.479 226 E N 1.451 121.638 120.200 -0.022 0.000 2.313 226 E HA 0.511 4.860 4.350 -0.001 0.000 0.272 226 E C -0.793 175.833 176.600 0.043 0.000 1.038 226 E CA -0.447 55.983 56.400 0.051 0.000 0.863 226 E CB 1.061 30.842 29.700 0.135 0.000 1.060 226 E HN 0.344 nan 8.360 nan 0.000 0.402 227 R N 2.888 123.424 120.500 0.061 0.000 2.472 227 R HA 0.288 4.628 4.340 -0.001 0.000 0.294 227 R C -2.576 173.729 176.300 0.009 0.000 1.243 227 R CA -1.897 54.213 56.100 0.017 0.000 1.023 227 R CB 1.229 31.529 30.300 -0.000 0.000 1.157 227 R HN 0.314 nan 8.270 nan 0.000 0.530 228 P HA 0.044 nan 4.420 nan 0.000 0.267 228 P C 0.148 177.386 177.300 -0.104 0.000 1.200 228 P CA 0.262 63.344 63.100 -0.030 0.000 0.772 228 P CB 0.851 32.533 31.700 -0.031 0.000 0.855 229 I N -0.383 120.107 120.570 -0.133 0.000 3.570 229 I HA 0.212 4.382 4.170 -0.001 0.000 0.270 229 I C 0.062 175.786 176.117 -0.655 0.000 1.162 229 I CA 0.489 61.580 61.300 -0.348 0.000 1.413 229 I CB 0.214 38.105 38.000 -0.181 0.000 1.437 229 I HN 0.160 nan 8.210 nan 0.000 0.457 230 F N 0.701 120.656 119.950 0.008 0.000 2.601 230 F HA 0.420 4.947 4.527 -0.001 0.000 0.309 230 F C -0.337 175.485 175.800 0.037 0.000 1.089 230 F CA -0.865 57.156 58.000 0.036 0.000 0.940 230 F CB 1.670 40.721 39.000 0.085 0.000 1.273 230 F HN -0.201 nan 8.300 nan 0.000 0.450 231 E N 2.442 122.790 120.200 0.246 0.000 2.204 231 E HA 0.504 4.854 4.350 -0.001 0.000 0.276 231 E C -1.125 175.562 176.600 0.144 0.000 0.974 231 E CA -0.753 55.732 56.400 0.142 0.000 0.815 231 E CB 1.757 31.506 29.700 0.082 0.000 1.119 231 E HN 0.451 nan 8.360 nan 0.000 0.393 232 L N 3.947 125.225 121.223 0.091 0.000 2.302 232 L HA 0.143 4.482 4.340 -0.001 0.000 0.285 232 L C 1.005 177.900 176.870 0.041 0.000 1.090 232 L CA -0.380 54.491 54.840 0.051 0.000 0.866 232 L CB 0.563 42.637 42.059 0.024 0.000 1.244 232 L HN 0.495 nan 8.230 nan 0.000 0.435 233 V N 1.284 121.232 119.914 0.056 0.000 2.283 233 V HA -0.075 4.045 4.120 -0.001 0.000 0.243 233 V C 1.072 177.159 176.094 -0.013 0.000 1.039 233 V CA 1.470 63.812 62.300 0.071 0.000 1.016 233 V CB -0.034 31.896 31.823 0.178 0.000 0.650 233 V HN 0.891 nan 8.190 nan 0.000 0.449 234 S N -0.907 114.743 115.700 -0.083 0.000 2.596 234 S HA 0.664 5.134 4.470 -0.001 0.000 0.270 234 S C -0.664 173.840 174.600 -0.159 0.000 1.155 234 S CA -0.070 58.055 58.200 -0.125 0.000 0.827 234 S CB 2.335 65.431 63.200 -0.174 0.000 1.130 234 S HN 0.537 nan 8.310 nan 0.000 0.467 235 T N -1.633 112.834 114.554 -0.145 0.000 2.903 235 T HA 0.928 5.277 4.350 -0.001 0.000 0.299 235 T C -0.509 174.104 174.700 -0.145 0.000 1.093 235 T CA -0.494 61.514 62.100 -0.153 0.000 1.002 235 T CB 1.301 70.098 68.868 -0.118 0.000 1.127 235 T HN 1.962 nan 8.240 nan 0.000 0.488 236 A N 1.298 124.028 122.820 -0.150 0.000 2.606 236 A HA 0.841 5.160 4.320 -0.001 0.000 0.293 236 A C -1.402 176.115 177.584 -0.112 0.000 1.082 236 A CA -0.860 51.103 52.037 -0.124 0.000 0.685 236 A CB 2.101 21.025 19.000 -0.127 0.000 1.284 236 A HN 1.010 nan 8.150 nan 0.000 0.408 237 Q N 0.219 119.959 119.800 -0.099 0.000 2.315 237 Q HA 0.687 5.027 4.340 -0.001 0.000 0.273 237 Q C -1.460 174.484 176.000 -0.093 0.000 1.053 237 Q CA -0.320 55.416 55.803 -0.111 0.000 0.817 237 Q CB 2.456 31.105 28.738 -0.148 0.000 1.326 237 Q HN 0.946 nan 8.270 nan 0.000 0.423 238 T N 2.527 117.031 114.554 -0.085 0.000 2.821 238 T HA 0.591 4.940 4.350 -0.001 0.000 0.306 238 T C -1.455 173.206 174.700 -0.065 0.000 1.313 238 T CA -0.455 61.608 62.100 -0.062 0.000 1.012 238 T CB 1.116 69.966 68.868 -0.029 0.000 1.298 238 T HN 0.530 nan 8.240 nan 0.000 0.502 239 I N 2.844 123.385 120.570 -0.048 0.000 2.339 239 I HA 0.396 4.566 4.170 -0.001 0.000 0.290 239 I C 0.113 176.221 176.117 -0.015 0.000 0.994 239 I CA -1.021 60.257 61.300 -0.036 0.000 1.191 239 I CB 1.874 39.858 38.000 -0.028 0.000 1.343 239 I HN 0.336 nan 8.210 nan 0.000 0.458 240 V N 8.582 128.492 119.914 -0.007 0.000 2.599 240 V HA 0.044 4.163 4.120 -0.001 0.000 0.300 240 V C -1.960 174.135 176.094 0.001 0.000 1.034 240 V CA -1.027 61.269 62.300 -0.006 0.000 1.115 240 V CB -0.018 31.797 31.823 -0.013 0.000 0.934 240 V HN 0.588 nan 8.190 nan 0.000 0.485 241 P HA 0.064 nan 4.420 nan 0.000 0.266 241 P C 0.279 177.586 177.300 0.011 0.000 1.195 241 P CA 0.091 63.193 63.100 0.003 0.000 0.768 241 P CB 0.143 31.843 31.700 -0.000 0.000 0.838 242 E N 0.348 120.559 120.200 0.018 0.000 2.328 242 E HA -0.226 4.124 4.350 -0.001 0.000 0.233 242 E C 0.049 176.672 176.600 0.039 0.000 1.219 242 E CA 0.845 57.262 56.400 0.029 0.000 0.717 242 E CB -1.775 27.936 29.700 0.019 0.000 1.210 242 E HN 0.559 nan 8.360 nan 0.000 0.381 243 S N -1.421 114.307 115.700 0.047 0.000 2.578 243 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 243 S C 0.255 174.879 174.600 0.042 0.000 0.994 243 S CA -0.364 57.859 58.200 0.037 0.000 0.956 243 S CB 0.183 63.395 63.200 0.020 0.000 0.870 243 S HN 0.459 nan 8.310 nan 0.000 0.494 244 H N 2.262 121.321 119.070 -0.018 0.000 3.167 244 H HA 0.370 4.925 4.556 -0.001 0.000 0.306 244 H C 1.584 176.887 175.328 -0.041 0.000 0.965 244 H CA 1.708 57.741 56.048 -0.024 0.000 1.408 244 H CB -0.207 29.538 29.762 -0.029 0.000 1.406 244 H HN 0.463 nan 8.280 nan 0.000 0.576 245 G N 2.609 110.994 108.800 -0.693 0.000 2.189 245 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.267 245 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.267 245 G C 1.317 176.076 174.900 -0.236 0.000 0.975 245 G CA 0.655 45.447 45.100 -0.515 0.000 0.644 245 G HN 1.031 nan 8.290 nan 0.000 0.537 246 A N -0.675 122.066 122.820 -0.131 0.000 1.969 246 A HA 0.478 4.797 4.320 -0.001 0.000 0.218 246 A C 1.155 178.735 177.584 -0.006 0.000 1.169 246 A CA 1.490 53.521 52.037 -0.010 0.000 0.635 246 A CB 0.007 19.029 19.000 0.036 0.000 0.810 246 A HN 0.933 nan 8.150 nan 0.000 0.445 247 I N 0.120 120.660 120.570 -0.050 0.000 2.468 247 I HA 0.340 4.510 4.170 -0.001 0.000 0.284 247 I C -1.091 174.971 176.117 -0.091 0.000 1.038 247 I CA -0.226 61.028 61.300 -0.077 0.000 1.083 247 I CB 1.733 39.712 38.000 -0.036 0.000 1.223 247 I HN 0.209 nan 8.210 nan 0.000 0.443 248 E N 3.851 123.976 120.200 -0.125 0.000 2.393 248 E HA 0.779 5.129 4.350 -0.001 0.000 0.273 248 E C -0.660 175.824 176.600 -0.192 0.000 0.918 248 E CA -1.099 55.216 56.400 -0.143 0.000 0.773 248 E CB 3.173 32.764 29.700 -0.182 0.000 1.275 248 E HN 0.678 nan 8.360 nan 0.000 0.451 249 G N 1.203 109.861 108.800 -0.237 0.000 2.741 249 G HA2 0.489 4.449 3.960 -0.001 0.000 0.293 249 G HA3 0.489 4.449 3.960 -0.001 0.000 0.293 249 G C -1.667 173.134 174.900 -0.164 0.000 1.457 249 G CA -0.489 44.509 45.100 -0.170 0.000 1.098 249 G HN 0.458 nan 8.290 nan 0.000 0.536 250 H N 0.907 120.063 119.070 0.144 0.000 2.495 250 H HA 0.465 5.020 4.556 -0.001 0.000 0.348 250 H C -0.737 174.614 175.328 0.038 0.000 1.113 250 H CA -0.924 55.168 56.048 0.073 0.000 1.195 250 H CB 2.930 32.744 29.762 0.086 0.000 1.521 250 H HN 0.408 nan 8.280 nan 0.000 0.509 251 L N 4.670 125.947 121.223 0.090 0.000 2.268 251 L HA 0.289 4.628 4.340 -0.001 0.000 0.289 251 L C -1.283 175.598 176.870 0.018 0.000 1.064 251 L CA 0.213 55.064 54.840 0.018 0.000 0.824 251 L CB -0.651 41.339 42.059 -0.115 0.000 1.202 251 L HN 0.501 nan 8.230 nan 0.000 0.433 252 L N 3.099 124.332 121.223 0.017 0.000 2.299 252 L HA 0.471 4.811 4.340 -0.001 0.000 0.268 252 L C 1.183 178.024 176.870 -0.048 0.000 1.012 252 L CA -0.836 53.998 54.840 -0.010 0.000 0.816 252 L CB 0.944 43.003 42.059 -0.000 0.000 1.355 252 L HN 0.428 nan 8.230 nan 0.000 0.457 253 E N 0.045 120.214 120.200 -0.052 0.000 2.333 253 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 253 E C 1.218 177.773 176.600 -0.076 0.000 1.007 253 E CA 1.327 57.689 56.400 -0.064 0.000 0.845 253 E CB 0.048 29.718 29.700 -0.049 0.000 0.766 253 E HN 0.617 nan 8.360 nan 0.000 0.507 254 S N -0.669 114.983 115.700 -0.081 0.000 2.572 254 S HA 0.428 4.898 4.470 -0.001 0.000 0.228 254 S C 0.763 175.315 174.600 -0.079 0.000 0.963 254 S CA -0.164 57.979 58.200 -0.095 0.000 0.939 254 S CB 0.649 63.760 63.200 -0.148 0.000 0.804 254 S HN 0.345 nan 8.310 nan 0.000 0.480 255 G N 1.042 109.800 108.800 -0.070 0.000 2.526 255 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.250 255 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.250 255 G C -1.001 173.909 174.900 0.017 0.000 1.289 255 G CA -0.515 44.564 45.100 -0.036 0.000 0.947 255 G HN 0.752 nan 8.290 nan 0.000 0.517 256 L N 1.476 122.747 121.223 0.081 0.000 2.313 256 L HA 0.644 4.983 4.340 -0.001 0.000 0.282 256 L C 1.294 178.214 176.870 0.084 0.000 1.092 256 L CA 0.497 55.413 54.840 0.127 0.000 0.831 256 L CB 0.754 42.943 42.059 0.217 0.000 1.159 256 L HN 1.411 nan 8.230 nan 0.000 0.442 257 S N 4.181 119.914 115.700 0.055 0.000 2.645 257 S HA 0.514 4.983 4.470 -0.001 0.000 0.266 257 S C -0.437 174.140 174.600 -0.037 0.000 1.258 257 S CA -0.484 57.699 58.200 -0.028 0.000 0.990 257 S CB 0.818 64.003 63.200 -0.025 0.000 0.967 257 S HN 0.516 nan 8.310 nan 0.000 0.556 258 F N 1.511 121.260 119.950 -0.336 0.000 2.539 258 F HA 0.444 4.970 4.527 -0.001 0.000 0.328 258 F C -0.685 174.867 175.800 -0.413 0.000 1.148 258 F CA -0.474 57.380 58.000 -0.243 0.000 0.940 258 F CB 1.260 40.201 39.000 -0.099 0.000 1.194 258 F HN 0.683 nan 8.300 nan 0.000 0.438 259 H N 7.089 125.952 119.070 -0.346 0.000 2.658 259 H HA 0.577 5.133 4.556 -0.001 0.000 0.337 259 H C -1.572 173.567 175.328 -0.316 0.000 1.009 259 H CA -0.829 55.115 56.048 -0.172 0.000 1.231 259 H CB 2.425 32.115 29.762 -0.121 0.000 1.508 259 H HN 0.636 nan 8.280 nan 0.000 0.517 260 L N 4.225 125.441 121.223 -0.010 0.000 2.491 260 L HA 0.260 4.599 4.340 -0.001 0.000 0.267 260 L C -1.459 175.507 176.870 0.160 0.000 0.971 260 L CA -0.512 54.327 54.840 -0.003 0.000 0.857 260 L CB 1.313 43.368 42.059 -0.008 0.000 1.226 260 L HN 0.538 nan 8.230 nan 0.000 0.408 261 Y N 3.520 123.820 120.300 0.000 0.000 2.301 261 Y HA 0.181 4.730 4.550 -0.001 0.000 0.328 261 Y C 1.477 177.383 175.900 0.010 0.000 1.242 261 Y CA 0.038 58.145 58.100 0.011 0.000 1.323 261 Y CB 1.293 39.748 38.460 -0.007 0.000 1.266 261 Y HN 0.757 nan 8.280 nan 0.000 0.527 262 K N -0.672 119.406 120.400 -0.537 0.000 2.442 262 K HA -0.123 4.197 4.320 -0.001 0.000 0.198 262 K C 1.069 177.526 176.600 -0.238 0.000 1.044 262 K CA 1.690 57.756 56.287 -0.369 0.000 0.948 262 K CB -0.450 31.777 32.500 -0.456 0.000 0.762 262 K HN 0.721 nan 8.250 nan 0.000 0.472 263 T N -2.030 112.424 114.554 -0.167 0.000 3.088 263 T HA 0.061 4.410 4.350 -0.001 0.000 0.259 263 T C 1.881 176.578 174.700 -0.005 0.000 1.122 263 T CA 0.264 62.354 62.100 -0.016 0.000 1.095 263 T CB -0.201 68.754 68.868 0.144 0.000 0.930 263 T HN 0.011 nan 8.240 nan 0.000 0.508 264 V N 2.899 122.812 119.914 -0.001 0.000 2.250 264 V HA -0.141 3.979 4.120 -0.001 0.000 0.250 264 V C -0.018 176.027 176.094 -0.081 0.000 1.060 264 V CA 2.134 64.419 62.300 -0.025 0.000 1.030 264 V CB -1.595 30.224 31.823 -0.007 0.000 0.643 264 V HN 0.406 nan 8.190 nan 0.000 0.445 265 P HA -0.163 nan 4.420 nan 0.000 0.215 265 P C 2.024 179.251 177.300 -0.122 0.000 1.157 265 P CA 2.461 65.492 63.100 -0.115 0.000 0.868 265 P CB -0.304 31.343 31.700 -0.089 0.000 0.788 266 T N -2.971 111.530 114.554 -0.088 0.000 2.857 266 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 266 T C 1.888 176.540 174.700 -0.080 0.000 1.048 266 T CA 0.900 62.953 62.100 -0.077 0.000 1.139 266 T CB -1.317 67.519 68.868 -0.052 0.000 0.874 266 T HN -0.019 nan 8.240 nan 0.000 0.455 267 L N 0.096 121.276 121.223 -0.070 0.000 2.046 267 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 267 L C 2.787 179.589 176.870 -0.113 0.000 1.077 267 L CA 1.352 56.154 54.840 -0.064 0.000 0.747 267 L CB -0.488 41.550 42.059 -0.035 0.000 0.896 267 L HN 0.274 nan 8.230 nan 0.000 0.432 268 I N -0.611 119.849 120.570 -0.183 0.000 2.133 268 I HA -0.270 3.899 4.170 -0.001 0.000 0.238 268 I C 2.807 178.749 176.117 -0.292 0.000 1.074 268 I CA 1.524 62.637 61.300 -0.312 0.000 1.342 268 I CB -0.397 37.263 38.000 -0.566 0.000 1.053 268 I HN 0.324 nan 8.210 nan 0.000 0.404 269 S N 0.551 116.098 115.700 -0.253 0.000 2.400 269 S HA -0.225 4.244 4.470 -0.001 0.000 0.232 269 S C 1.549 176.072 174.600 -0.129 0.000 1.025 269 S CA 1.754 59.838 58.200 -0.194 0.000 0.993 269 S CB -1.038 62.070 63.200 -0.153 0.000 0.808 269 S HN 0.499 nan 8.310 nan 0.000 0.478 270 N N 1.303 119.940 118.700 -0.104 0.000 2.494 270 N HA 0.070 4.810 4.740 -0.001 0.000 0.182 270 N C 1.324 176.801 175.510 -0.056 0.000 1.076 270 N CA 0.723 53.735 53.050 -0.064 0.000 0.908 270 N CB -0.104 38.355 38.487 -0.047 0.000 0.967 270 N HN 0.529 nan 8.380 nan 0.000 0.449 271 N N 0.126 118.777 118.700 -0.082 0.000 2.227 271 N HA 0.136 4.876 4.740 -0.001 0.000 0.196 271 N C 1.236 176.703 175.510 -0.072 0.000 1.142 271 N CA -0.042 52.971 53.050 -0.061 0.000 0.887 271 N CB 0.338 38.792 38.487 -0.056 0.000 1.022 271 N HN -0.032 nan 8.380 nan 0.000 0.500 272 I N 1.327 121.822 120.570 -0.125 0.000 2.151 272 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 272 I C 1.852 177.909 176.117 -0.101 0.000 1.080 272 I CA 1.359 62.560 61.300 -0.163 0.000 1.339 272 I CB -0.780 37.096 38.000 -0.208 0.000 1.039 272 I HN 0.271 nan 8.210 nan 0.000 0.409 273 K N 0.009 120.364 120.400 -0.075 0.000 2.152 273 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 273 K C 2.042 178.632 176.600 -0.017 0.000 1.048 273 K CA 1.779 58.028 56.287 -0.062 0.000 0.933 273 K CB -0.208 32.333 32.500 0.068 0.000 0.721 273 K HN 0.351 nan 8.250 nan 0.000 0.447 274 T N 0.717 115.273 114.554 0.005 0.000 2.737 274 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 274 T C 2.118 176.830 174.700 0.020 0.000 1.038 274 T CA 1.193 63.308 62.100 0.025 0.000 1.144 274 T CB -0.350 68.528 68.868 0.016 0.000 0.866 274 T HN 0.312 nan 8.240 nan 0.000 0.434 275 C N 1.051 120.367 119.300 0.027 0.000 2.429 275 C HA 0.052 4.511 4.460 -0.001 0.000 0.277 275 C C 2.705 177.717 174.990 0.037 0.000 1.262 275 C CA 0.338 59.402 59.018 0.076 0.000 1.733 275 C CB -1.431 26.453 27.740 0.241 0.000 2.010 275 C HN 0.507 nan 8.230 nan 0.000 0.483 276 L N 0.490 121.692 121.223 -0.036 0.000 2.017 276 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 276 L C 2.815 179.662 176.870 -0.040 0.000 1.073 276 L CA 1.847 56.546 54.840 -0.234 0.000 0.745 276 L CB -0.798 40.617 42.059 -1.074 0.000 0.894 276 L HN 0.363 nan 8.230 nan 0.000 0.432 277 S N -0.339 115.396 115.700 0.059 0.000 2.368 277 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 277 S C 1.644 176.326 174.600 0.136 0.000 1.030 277 S CA 1.685 60.038 58.200 0.256 0.000 0.999 277 S CB -0.236 63.099 63.200 0.226 0.000 0.844 277 S HN 0.389 nan 8.310 nan 0.000 0.459 278 D N 1.126 121.553 120.400 0.044 0.000 2.144 278 D HA 0.027 4.667 4.640 -0.001 0.000 0.199 278 D C 2.107 178.357 176.300 -0.084 0.000 0.984 278 D CA 1.306 55.298 54.000 -0.012 0.000 0.834 278 D CB -0.490 40.293 40.800 -0.028 0.000 0.955 278 D HN 0.512 nan 8.370 nan 0.000 0.465 279 A N -0.497 122.229 122.820 -0.155 0.000 1.935 279 A HA -0.004 4.316 4.320 -0.001 0.000 0.214 279 A C 1.690 178.947 177.584 -0.545 0.000 1.178 279 A CA 0.628 52.422 52.037 -0.406 0.000 0.640 279 A CB -0.448 18.182 19.000 -0.616 0.000 0.825 279 A HN 0.137 nan 8.150 nan 0.000 0.447 280 F N -0.401 119.531 119.950 -0.029 0.000 2.714 280 F HA 0.078 4.604 4.527 -0.001 0.000 0.294 280 F C 2.409 178.212 175.800 0.005 0.000 1.120 280 F CA 1.039 59.041 58.000 0.004 0.000 1.398 280 F CB -0.450 38.675 39.000 0.209 0.000 1.120 280 F HN 0.047 nan 8.300 nan 0.000 0.589 281 T N 1.169 115.829 114.554 0.177 0.000 2.720 281 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 281 T C -0.482 174.226 174.700 0.013 0.000 1.037 281 T CA 1.506 63.664 62.100 0.097 0.000 1.144 281 T CB -1.140 67.778 68.868 0.083 0.000 0.864 281 T HN 0.085 nan 8.240 nan 0.000 0.444 282 P HA 0.045 nan 4.420 nan 0.000 0.219 282 P C 1.017 178.263 177.300 -0.090 0.000 1.146 282 P CA 0.869 63.930 63.100 -0.064 0.000 0.808 282 P CB -0.121 31.523 31.700 -0.094 0.000 0.779 283 L N -1.965 119.185 121.223 -0.121 0.000 2.628 283 L HA 0.186 4.525 4.340 -0.001 0.000 0.229 283 L C 0.537 177.315 176.870 -0.154 0.000 1.137 283 L CA 0.059 54.776 54.840 -0.205 0.000 0.909 283 L CB -0.888 40.937 42.059 -0.391 0.000 1.137 283 L HN 0.099 nan 8.230 nan 0.000 0.470 284 N N 1.204 119.862 118.700 -0.070 0.000 2.735 284 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 284 N C -0.394 175.071 175.510 -0.076 0.000 1.083 284 N CA -0.046 52.971 53.050 -0.055 0.000 0.703 284 N CB -0.459 37.996 38.487 -0.053 0.000 1.005 284 N HN 0.307 nan 8.380 nan 0.000 0.550 285 I N 0.912 121.455 120.570 -0.044 0.000 2.406 285 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 285 I C 0.987 176.994 176.117 -0.182 0.000 0.999 285 I CA -0.308 60.931 61.300 -0.101 0.000 1.124 285 I CB 1.829 39.775 38.000 -0.090 0.000 1.289 285 I HN 0.222 nan 8.210 nan 0.000 0.441 286 S N 1.467 116.901 115.700 -0.444 0.000 2.649 286 S HA 0.109 4.578 4.470 -0.001 0.000 0.246 286 S C 0.207 174.015 174.600 -1.320 0.000 1.057 286 S CA -0.342 57.320 58.200 -0.897 0.000 1.051 286 S CB 0.210 63.132 63.200 -0.464 0.000 1.018 286 S HN 0.599 nan 8.310 nan 0.000 0.569 287 D N 1.348 121.304 120.400 -0.739 0.000 2.393 287 D HA 0.249 4.889 4.640 -0.001 0.000 0.232 287 D C 0.087 176.213 176.300 -0.291 0.000 1.192 287 D CA -0.623 53.078 54.000 -0.498 0.000 0.882 287 D CB 0.078 40.749 40.800 -0.216 0.000 1.038 287 D HN 0.446 nan 8.370 nan 0.000 0.499 288 W N 2.437 123.755 121.300 0.030 0.000 2.525 288 W HA -0.037 4.622 4.660 -0.001 0.000 0.259 288 W C 1.722 178.382 176.519 0.235 0.000 1.253 288 W CA -0.623 56.805 57.345 0.137 0.000 1.262 288 W CB 0.100 29.713 29.460 0.255 0.000 1.122 288 W HN 0.335 nan 8.180 nan 0.000 0.607 289 N N 0.130 118.995 118.700 0.276 0.000 2.467 289 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 289 N C 1.656 177.280 175.510 0.191 0.000 1.106 289 N CA 1.336 54.508 53.050 0.203 0.000 0.892 289 N CB -0.090 38.455 38.487 0.096 0.000 0.969 289 N HN 0.098 nan 8.380 nan 0.000 0.454 290 S N -0.474 115.318 115.700 0.153 0.000 2.593 290 S HA 0.169 4.638 4.470 -0.001 0.000 0.217 290 S C 0.745 175.457 174.600 0.188 0.000 0.966 290 S CA -0.189 58.094 58.200 0.138 0.000 0.914 290 S CB -0.032 63.213 63.200 0.074 0.000 0.776 290 S HN 0.062 nan 8.310 nan 0.000 0.523 291 L N 1.761 123.110 121.223 0.211 0.000 2.334 291 L HA 0.625 4.964 4.340 -0.001 0.000 0.272 291 L C -0.216 176.832 176.870 0.297 0.000 1.020 291 L CA -1.553 53.357 54.840 0.116 0.000 0.812 291 L CB 1.092 43.048 42.059 -0.171 0.000 1.264 291 L HN 0.294 nan 8.230 nan 0.000 0.439 292 F N -1.316 118.763 119.950 0.214 0.000 2.379 292 F HA 0.578 5.104 4.527 -0.001 0.000 0.332 292 F C -0.964 174.965 175.800 0.216 0.000 1.096 292 F CA -1.056 57.098 58.000 0.257 0.000 1.105 292 F CB 0.388 39.500 39.000 0.187 0.000 1.189 292 F HN 0.199 nan 8.300 nan 0.000 0.515 293 W N 3.822 125.246 121.300 0.207 0.000 2.587 293 W HA 0.685 5.345 4.660 -0.001 0.000 0.324 293 W C -1.093 175.501 176.519 0.125 0.000 1.040 293 W CA -0.911 56.503 57.345 0.116 0.000 1.222 293 W CB 1.827 31.367 29.460 0.132 0.000 1.381 293 W HN 0.380 nan 8.180 nan 0.000 0.483 294 I N 4.169 124.864 120.570 0.208 0.000 2.521 294 I HA 0.465 4.635 4.170 -0.001 0.000 0.277 294 I C -0.148 176.040 176.117 0.119 0.000 1.054 294 I CA -0.694 60.676 61.300 0.117 0.000 1.117 294 I CB 0.528 38.503 38.000 -0.043 0.000 1.217 294 I HN 0.446 nan 8.210 nan 0.000 0.469 295 A N 3.988 126.947 122.820 0.231 0.000 2.330 295 A HA 0.512 4.832 4.320 -0.001 0.000 0.327 295 A C -0.646 177.013 177.584 0.125 0.000 1.155 295 A CA -0.552 51.632 52.037 0.245 0.000 0.803 295 A CB 0.578 19.866 19.000 0.480 0.000 1.208 295 A HN 0.730 nan 8.150 nan 0.000 0.477 296 H N 3.936 122.952 119.070 -0.090 0.000 3.046 296 H HA 0.247 4.803 4.556 -0.001 0.000 0.303 296 H C -2.021 173.411 175.328 0.174 0.000 1.002 296 H CA -1.146 54.887 56.048 -0.025 0.000 1.460 296 H CB 0.716 30.408 29.762 -0.117 0.000 1.493 296 H HN 0.322 nan 8.280 nan 0.000 0.559 297 P HA 0.088 nan 4.420 nan 0.000 0.225 297 P C 0.907 178.013 177.300 -0.325 0.000 1.813 297 P CA 0.098 63.063 63.100 -0.225 0.000 1.013 297 P CB 0.082 31.698 31.700 -0.140 0.000 1.961 298 G N 1.420 110.113 108.800 -0.180 0.000 2.475 298 G HA2 0.040 4.000 3.960 -0.001 0.000 0.220 298 G HA3 0.040 4.000 3.960 -0.001 0.000 0.220 298 G C 0.717 175.629 174.900 0.019 0.000 1.125 298 G CA 0.646 45.761 45.100 0.025 0.000 0.755 298 G HN 0.665 nan 8.290 nan 0.000 0.565 299 G N -1.931 106.862 108.800 -0.011 0.000 2.519 299 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 299 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 299 G C -2.211 172.670 174.900 -0.031 0.000 1.507 299 G CA 0.015 45.103 45.100 -0.019 0.000 0.806 299 G HN -0.142 nan 8.290 nan 0.000 0.523 300 P HA -0.069 nan 4.420 nan 0.000 0.218 300 P C 1.859 179.133 177.300 -0.044 0.000 1.149 300 P CA 1.656 64.732 63.100 -0.039 0.000 0.817 300 P CB 0.269 31.944 31.700 -0.042 0.000 0.785 301 A N 0.326 123.117 122.820 -0.047 0.000 1.902 301 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 301 A C 2.382 179.923 177.584 -0.072 0.000 1.181 301 A CA 1.328 53.331 52.037 -0.057 0.000 0.623 301 A CB -1.510 17.457 19.000 -0.055 0.000 0.818 301 A HN 0.116 nan 8.150 nan 0.000 0.443 302 I N -0.198 120.327 120.570 -0.076 0.000 2.179 302 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 302 I C 2.378 178.438 176.117 -0.095 0.000 1.088 302 I CA 1.243 62.474 61.300 -0.116 0.000 1.357 302 I CB -0.383 37.541 38.000 -0.127 0.000 1.051 302 I HN 0.303 nan 8.210 nan 0.000 0.409 303 L N 0.101 121.295 121.223 -0.049 0.000 2.046 303 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 303 L C 2.186 179.014 176.870 -0.071 0.000 1.077 303 L CA 1.245 56.063 54.840 -0.038 0.000 0.747 303 L CB -0.802 41.248 42.059 -0.015 0.000 0.896 303 L HN 0.261 nan 8.230 nan 0.000 0.432 304 D N -0.156 120.204 120.400 -0.066 0.000 2.117 304 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 304 D C 2.344 178.596 176.300 -0.080 0.000 0.982 304 D CA 1.140 55.099 54.000 -0.068 0.000 0.828 304 D CB -0.143 40.623 40.800 -0.057 0.000 0.967 304 D HN 0.396 nan 8.370 nan 0.000 0.464 305 Q N 0.155 119.903 119.800 -0.086 0.000 2.119 305 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 305 Q C 2.393 178.328 176.000 -0.108 0.000 0.972 305 Q CA 0.636 56.384 55.803 -0.091 0.000 0.847 305 Q CB 0.125 28.806 28.738 -0.096 0.000 0.903 305 Q HN 0.134 nan 8.270 nan 0.000 0.433 306 V N 0.575 120.411 119.914 -0.131 0.000 2.343 306 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 306 V C 2.183 178.168 176.094 -0.182 0.000 1.051 306 V CA 2.150 64.358 62.300 -0.154 0.000 1.036 306 V CB -0.746 30.989 31.823 -0.147 0.000 0.654 306 V HN 0.428 nan 8.190 nan 0.000 0.451 307 T N 0.351 114.793 114.554 -0.186 0.000 2.684 307 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 307 T C 2.040 176.664 174.700 -0.128 0.000 1.036 307 T CA 1.771 63.751 62.100 -0.200 0.000 1.148 307 T CB -0.433 68.340 68.868 -0.157 0.000 0.863 307 T HN 0.576 nan 8.240 nan 0.000 0.436 308 A N 1.716 124.481 122.820 -0.093 0.000 1.855 308 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 308 A C 2.256 179.814 177.584 -0.043 0.000 1.191 308 A CA 1.511 53.512 52.037 -0.060 0.000 0.613 308 A CB -0.396 18.573 19.000 -0.053 0.000 0.829 308 A HN 0.458 nan 8.150 nan 0.000 0.442 309 K N -0.492 119.879 120.400 -0.048 0.000 2.148 309 K HA 0.003 4.322 4.320 -0.001 0.000 0.204 309 K C 1.637 178.243 176.600 0.011 0.000 1.050 309 K CA 1.250 57.523 56.287 -0.023 0.000 0.942 309 K CB -0.179 32.297 32.500 -0.039 0.000 0.724 309 K HN 0.300 nan 8.250 nan 0.000 0.446 310 V N 0.202 120.112 119.914 -0.006 0.000 3.129 310 V HA 0.012 4.131 4.120 -0.001 0.000 0.259 310 V C 1.178 177.353 176.094 0.136 0.000 1.116 310 V CA 1.157 63.503 62.300 0.077 0.000 1.127 310 V CB -0.178 31.639 31.823 -0.010 0.000 0.742 310 V HN 0.632 nan 8.190 nan 0.000 0.474 311 G N 0.672 109.493 108.800 0.035 0.000 2.171 311 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.238 311 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.238 311 G C -0.058 174.845 174.900 0.004 0.000 1.039 311 G CA 0.022 45.141 45.100 0.032 0.000 0.759 311 G HN 0.434 nan 8.290 nan 0.000 0.501 312 L N 0.234 121.412 121.223 -0.075 0.000 2.417 312 L HA 0.382 4.722 4.340 -0.001 0.000 0.268 312 L C 1.109 177.923 176.870 -0.093 0.000 1.158 312 L CA -0.683 54.077 54.840 -0.133 0.000 0.819 312 L CB 0.526 42.371 42.059 -0.356 0.000 1.112 312 L HN 0.280 nan 8.230 nan 0.000 0.458 313 E N 1.640 121.803 120.200 -0.062 0.000 2.418 313 E HA -0.047 4.303 4.350 -0.001 0.000 0.261 313 E C 0.360 176.929 176.600 -0.052 0.000 1.070 313 E CA -0.385 55.994 56.400 -0.036 0.000 0.931 313 E CB 0.670 30.366 29.700 -0.007 0.000 0.954 313 E HN 0.357 nan 8.360 nan 0.000 0.439 314 K N 1.452 121.830 120.400 -0.036 0.000 2.127 314 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 314 K C 1.201 177.784 176.600 -0.029 0.000 1.047 314 K CA 1.476 57.742 56.287 -0.035 0.000 0.927 314 K CB 0.058 32.545 32.500 -0.021 0.000 0.716 314 K HN 0.373 nan 8.250 nan 0.000 0.450 315 E N -0.073 120.120 120.200 -0.012 0.000 2.463 315 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 315 E C 1.325 177.936 176.600 0.017 0.000 1.041 315 E CA 0.111 56.515 56.400 0.007 0.000 0.879 315 E CB 0.391 30.104 29.700 0.022 0.000 0.997 315 E HN 0.104 nan 8.360 nan 0.000 0.478 316 K N 1.192 121.583 120.400 -0.014 0.000 2.063 316 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 316 K C 1.413 178.035 176.600 0.035 0.000 1.048 316 K CA 1.060 57.344 56.287 -0.004 0.000 0.928 316 K CB -0.185 32.229 32.500 -0.143 0.000 0.713 316 K HN 0.121 nan 8.250 nan 0.000 0.442 317 L N 0.859 122.075 121.223 -0.011 0.000 2.728 317 L HA 0.174 4.513 4.340 -0.001 0.000 0.235 317 L C 1.728 178.637 176.870 0.065 0.000 1.197 317 L CA -0.181 54.688 54.840 0.049 0.000 0.992 317 L CB -0.068 41.993 42.059 0.003 0.000 1.263 317 L HN 0.196 nan 8.230 nan 0.000 0.484 318 K N 0.613 121.052 120.400 0.064 0.000 2.020 318 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 318 K C 1.836 178.486 176.600 0.082 0.000 1.050 318 K CA 1.901 58.225 56.287 0.063 0.000 0.929 318 K CB 0.018 32.556 32.500 0.063 0.000 0.714 318 K HN 0.196 nan 8.250 nan 0.000 0.443 319 V N 0.898 120.876 119.914 0.107 0.000 2.343 319 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 319 V C 2.271 178.438 176.094 0.121 0.000 1.051 319 V CA 2.280 64.652 62.300 0.120 0.000 1.036 319 V CB -0.713 31.192 31.823 0.137 0.000 0.654 319 V HN 0.485 nan 8.190 nan 0.000 0.451 320 T N -0.132 114.495 114.554 0.121 0.000 2.684 320 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 320 T C 2.079 176.826 174.700 0.078 0.000 1.036 320 T CA 1.673 63.837 62.100 0.107 0.000 1.148 320 T CB -0.256 68.687 68.868 0.124 0.000 0.863 320 T HN 0.436 nan 8.240 nan 0.000 0.436 321 R N 0.554 121.093 120.500 0.064 0.000 2.115 321 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 321 R C 2.635 178.965 176.300 0.050 0.000 1.111 321 R CA 1.128 57.252 56.100 0.041 0.000 0.976 321 R CB -0.223 30.093 30.300 0.026 0.000 0.870 321 R HN 0.278 nan 8.270 nan 0.000 0.445 322 Q N 0.765 120.609 119.800 0.073 0.000 2.079 322 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 322 Q C 1.935 178.010 176.000 0.123 0.000 0.974 322 Q CA 1.472 57.326 55.803 0.085 0.000 0.840 322 Q CB -0.075 28.722 28.738 0.098 0.000 0.898 322 Q HN 0.110 nan 8.270 nan 0.000 0.430 323 V N 0.495 120.509 119.914 0.166 0.000 2.358 323 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 323 V C 2.211 178.423 176.094 0.197 0.000 1.047 323 V CA 1.511 63.970 62.300 0.266 0.000 1.035 323 V CB -0.670 31.282 31.823 0.215 0.000 0.658 323 V HN 0.418 nan 8.190 nan 0.000 0.452 324 L N 0.578 121.852 121.223 0.084 0.000 2.042 324 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 324 L C 2.420 179.293 176.870 0.005 0.000 1.076 324 L CA 2.298 57.151 54.840 0.022 0.000 0.749 324 L CB -0.781 41.271 42.059 -0.013 0.000 0.893 324 L HN 0.284 nan 8.230 nan 0.000 0.432 325 K N -0.968 119.437 120.400 0.007 0.000 2.057 325 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 325 K C 1.518 178.072 176.600 -0.076 0.000 1.049 325 K CA 1.810 58.080 56.287 -0.028 0.000 0.931 325 K CB -0.116 32.379 32.500 -0.009 0.000 0.714 325 K HN 0.392 nan 8.250 nan 0.000 0.440 326 D N -1.120 119.234 120.400 -0.077 0.000 2.289 326 D HA -0.059 4.581 4.640 -0.001 0.000 0.207 326 D C 0.618 176.610 176.300 -0.513 0.000 0.966 326 D CA 0.996 54.818 54.000 -0.297 0.000 0.868 326 D CB 0.313 40.895 40.800 -0.363 0.000 0.943 326 D HN 0.367 nan 8.370 nan 0.000 0.514 327 Y N -0.886 119.400 120.300 -0.024 0.000 2.515 327 Y HA 0.344 4.894 4.550 -0.001 0.000 0.267 327 Y C 1.394 177.222 175.900 -0.121 0.000 1.058 327 Y CA 0.011 58.086 58.100 -0.042 0.000 1.231 327 Y CB 0.887 39.261 38.460 -0.142 0.000 1.350 327 Y HN -0.045 nan 8.280 nan 0.000 0.554 328 G N 1.706 110.512 108.800 0.010 0.000 2.693 328 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.226 328 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.226 328 G C -0.665 174.209 174.900 -0.044 0.000 1.354 328 G CA -0.366 44.701 45.100 -0.055 0.000 0.873 328 G HN 0.266 nan 8.290 nan 0.000 0.562 329 N N 0.607 119.276 118.700 -0.052 0.000 2.415 329 N HA 0.393 5.133 4.740 -0.001 0.000 0.246 329 N C 0.966 176.490 175.510 0.024 0.000 1.078 329 N CA -0.147 52.892 53.050 -0.017 0.000 0.942 329 N CB 0.101 38.597 38.487 0.015 0.000 1.140 329 N HN 0.474 nan 8.380 nan 0.000 0.501 330 M N 2.269 121.876 119.600 0.011 0.000 2.738 330 M HA 0.105 4.585 4.480 -0.001 0.000 0.295 330 M C 0.621 176.967 176.300 0.076 0.000 1.266 330 M CA -0.320 54.978 55.300 -0.004 0.000 0.985 330 M CB -0.292 32.203 32.600 -0.174 0.000 1.365 330 M HN 0.465 nan 8.290 nan 0.000 0.492 331 S N 0.550 116.347 115.700 0.161 0.000 3.736 331 S HA -0.272 4.197 4.470 -0.001 0.000 0.627 331 S C 1.392 175.988 174.600 -0.006 0.000 2.426 331 S CA 1.587 59.837 58.200 0.083 0.000 4.022 331 S CB -1.178 62.038 63.200 0.027 0.000 0.237 331 S HN 0.778 nan 8.310 nan 0.000 0.967 332 S N 1.658 117.315 115.700 -0.072 0.000 2.440 332 S HA -0.033 4.436 4.470 -0.001 0.000 0.238 332 S C 1.731 176.402 174.600 0.119 0.000 1.010 332 S CA 1.580 59.748 58.200 -0.054 0.000 0.972 332 S CB -0.713 62.457 63.200 -0.050 0.000 0.774 332 S HN 1.315 nan 8.310 nan 0.000 0.501 333 A N 1.511 124.441 122.820 0.184 0.000 2.016 333 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 333 A C 2.309 180.119 177.584 0.377 0.000 1.162 333 A CA 1.400 53.658 52.037 0.369 0.000 0.662 333 A CB -1.376 17.830 19.000 0.342 0.000 0.812 333 A HN 0.584 nan 8.150 nan 0.000 0.450 334 T N 0.861 115.520 114.554 0.175 0.000 2.624 334 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 334 T C 1.943 176.712 174.700 0.115 0.000 1.041 334 T CA 2.383 64.548 62.100 0.108 0.000 1.159 334 T CB -1.234 67.708 68.868 0.123 0.000 0.863 334 T HN 0.740 nan 8.240 nan 0.000 0.434 335 V N -0.574 119.319 119.914 -0.034 0.000 2.568 335 V HA -0.125 3.995 4.120 -0.001 0.000 0.253 335 V C 2.078 178.004 176.094 -0.279 0.000 1.072 335 V CA 1.542 63.711 62.300 -0.219 0.000 1.084 335 V CB -1.496 30.068 31.823 -0.431 0.000 0.676 335 V HN 0.435 nan 8.190 nan 0.000 0.469 336 F N -0.661 119.355 119.950 0.111 0.000 2.367 336 F HA 0.209 4.736 4.527 -0.001 0.000 0.298 336 F C 2.077 177.901 175.800 0.041 0.000 1.094 336 F CA 1.167 59.196 58.000 0.049 0.000 1.409 336 F CB -0.498 38.505 39.000 0.005 0.000 1.064 336 F HN 0.072 nan 8.300 nan 0.000 0.528 337 F N 0.289 120.277 119.950 0.064 0.000 2.186 337 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 337 F C 2.228 178.035 175.800 0.012 0.000 1.090 337 F CA 1.114 59.093 58.000 -0.034 0.000 1.307 337 F CB -0.459 38.423 39.000 -0.197 0.000 1.019 337 F HN -0.114 nan 8.300 nan 0.000 0.489 338 I N -0.575 120.119 120.570 0.208 0.000 2.202 338 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 338 I C 2.530 178.714 176.117 0.112 0.000 1.091 338 I CA 1.271 62.655 61.300 0.140 0.000 1.368 338 I CB -0.402 37.653 38.000 0.092 0.000 1.058 338 I HN 0.182 nan 8.210 nan 0.000 0.410 339 M N 0.666 120.309 119.600 0.071 0.000 2.108 339 M HA -0.277 4.202 4.480 -0.001 0.000 0.261 339 M C 1.936 178.356 176.300 0.200 0.000 1.066 339 M CA 2.083 57.426 55.300 0.071 0.000 1.107 339 M CB -0.238 32.390 32.600 0.047 0.000 1.356 339 M HN 0.155 nan 8.290 nan 0.000 0.406 340 D N 0.089 120.578 120.400 0.148 0.000 2.084 340 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 340 D C 1.828 178.192 176.300 0.107 0.000 0.990 340 D CA 1.742 55.803 54.000 0.102 0.000 0.826 340 D CB -0.153 40.641 40.800 -0.011 0.000 0.971 340 D HN 0.443 nan 8.370 nan 0.000 0.453 341 E N -0.210 120.061 120.200 0.120 0.000 2.153 341 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 341 E C 2.227 178.900 176.600 0.122 0.000 0.988 341 E CA 0.834 57.310 56.400 0.128 0.000 0.811 341 E CB -0.397 29.402 29.700 0.165 0.000 0.746 341 E HN 0.384 nan 8.360 nan 0.000 0.466 342 M N 0.348 120.033 119.600 0.143 0.000 2.086 342 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 342 M C 1.937 178.309 176.300 0.121 0.000 1.067 342 M CA 2.208 57.593 55.300 0.143 0.000 1.116 342 M CB -0.100 32.601 32.600 0.169 0.000 1.348 342 M HN 0.073 nan 8.290 nan 0.000 0.407 343 R N 0.199 120.788 120.500 0.148 0.000 2.148 343 R HA -0.061 4.279 4.340 -0.001 0.000 0.223 343 R C 1.947 178.251 176.300 0.007 0.000 1.088 343 R CA 1.654 57.773 56.100 0.031 0.000 0.985 343 R CB -0.971 29.304 30.300 -0.042 0.000 0.880 343 R HN 0.415 nan 8.270 nan 0.000 0.451 344 K N 1.251 121.675 120.400 0.040 0.000 2.031 344 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 344 K C 1.654 178.273 176.600 0.031 0.000 1.049 344 K CA 1.278 57.583 56.287 0.031 0.000 0.939 344 K CB 0.046 32.574 32.500 0.047 0.000 0.717 344 K HN 0.170 nan 8.250 nan 0.000 0.438 345 K N 0.213 120.642 120.400 0.048 0.000 2.097 345 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 345 K C 2.169 178.786 176.600 0.028 0.000 1.049 345 K CA 1.480 57.794 56.287 0.045 0.000 0.933 345 K CB -0.001 32.536 32.500 0.063 0.000 0.717 345 K HN 0.067 nan 8.250 nan 0.000 0.442 346 S N 1.477 117.188 115.700 0.018 0.000 2.368 346 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 346 S C 1.806 176.398 174.600 -0.015 0.000 1.030 346 S CA 1.016 59.213 58.200 -0.005 0.000 0.999 346 S CB -0.195 62.983 63.200 -0.037 0.000 0.844 346 S HN 0.196 nan 8.310 nan 0.000 0.459 347 L N 2.041 123.252 121.223 -0.019 0.000 2.027 347 L HA -0.027 4.313 4.340 -0.001 0.000 0.206 347 L C 2.023 178.889 176.870 -0.007 0.000 1.074 347 L CA 1.812 56.639 54.840 -0.021 0.000 0.745 347 L CB -0.738 41.307 42.059 -0.024 0.000 0.898 347 L HN 0.224 nan 8.230 nan 0.000 0.433 348 E N -0.359 119.844 120.200 0.004 0.000 2.153 348 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 348 E C 1.447 178.054 176.600 0.011 0.000 0.988 348 E CA 1.474 57.880 56.400 0.010 0.000 0.811 348 E CB -0.289 29.423 29.700 0.019 0.000 0.746 348 E HN 0.678 nan 8.360 nan 0.000 0.466 349 N N -0.228 118.479 118.700 0.012 0.000 2.383 349 N HA 0.040 4.780 4.740 -0.001 0.000 0.192 349 N C 0.496 176.011 175.510 0.008 0.000 1.141 349 N CA 0.136 53.194 53.050 0.014 0.000 0.851 349 N CB 0.682 39.181 38.487 0.021 0.000 0.976 349 N HN 0.143 nan 8.380 nan 0.000 0.465 350 G N 1.409 110.210 108.800 0.001 0.000 2.283 350 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.280 350 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.280 350 G C -0.167 174.730 174.900 -0.006 0.000 1.029 350 G CA 0.211 45.309 45.100 -0.004 0.000 0.840 350 G HN 0.390 nan 8.290 nan 0.000 0.505 351 Q N -1.123 118.671 119.800 -0.009 0.000 2.260 351 Q HA 0.656 4.995 4.340 -0.001 0.000 0.238 351 Q C 1.649 177.633 176.000 -0.027 0.000 0.948 351 Q CA -0.128 55.668 55.803 -0.011 0.000 0.895 351 Q CB 1.139 29.874 28.738 -0.005 0.000 1.218 351 Q HN 0.480 nan 8.270 nan 0.000 0.470 352 A N 1.132 123.937 122.820 -0.024 0.000 2.067 352 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 352 A C 0.935 178.481 177.584 -0.063 0.000 1.158 352 A CA 1.609 53.625 52.037 -0.036 0.000 0.661 352 A CB -0.177 18.810 19.000 -0.023 0.000 0.801 352 A HN 0.754 nan 8.150 nan 0.000 0.452 353 T N -5.492 109.014 114.554 -0.079 0.000 2.901 353 T HA 0.405 4.754 4.350 -0.001 0.000 0.293 353 T C 0.792 175.379 174.700 -0.188 0.000 1.084 353 T CA 0.296 62.314 62.100 -0.136 0.000 1.008 353 T CB 1.173 69.964 68.868 -0.128 0.000 1.170 353 T HN 0.313 nan 8.240 nan 0.000 0.509 354 T N -2.038 112.331 114.554 -0.308 0.000 3.051 354 T HA 0.163 4.513 4.350 -0.001 0.000 0.269 354 T C 1.452 175.968 174.700 -0.306 0.000 1.127 354 T CA 0.700 62.564 62.100 -0.394 0.000 1.107 354 T CB -0.621 67.750 68.868 -0.828 0.000 0.898 354 T HN 1.009 nan 8.240 nan 0.000 0.517 355 G N 0.877 109.419 108.800 -0.429 0.000 4.084 355 G HA2 0.431 4.390 3.960 -0.001 0.000 0.293 355 G HA3 0.431 4.390 3.960 -0.001 0.000 0.293 355 G C -0.167 174.562 174.900 -0.285 0.000 1.303 355 G CA -0.721 43.872 45.100 -0.844 0.000 1.289 355 G HN 0.510 nan 8.290 nan 0.000 0.609 356 E N -1.054 119.085 120.200 -0.102 0.000 2.476 356 E HA -0.270 4.079 4.350 -0.001 0.000 0.251 356 E C 1.567 178.186 176.600 0.033 0.000 1.130 356 E CA 0.573 56.981 56.400 0.015 0.000 0.736 356 E CB -1.347 28.412 29.700 0.098 0.000 1.298 356 E HN 1.214 nan 8.360 nan 0.000 0.400 357 G N -0.865 107.929 108.800 -0.010 0.000 2.234 357 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 357 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 357 G C 0.354 175.285 174.900 0.052 0.000 0.987 357 G CA 0.562 45.669 45.100 0.012 0.000 0.625 357 G HN 0.269 nan 8.290 nan 0.000 0.532 358 L N 0.181 121.473 121.223 0.116 0.000 2.421 358 L HA 0.509 4.848 4.340 -0.001 0.000 0.263 358 L C 1.613 178.616 176.870 0.222 0.000 1.122 358 L CA -0.156 54.815 54.840 0.218 0.000 0.804 358 L CB 1.133 43.418 42.059 0.377 0.000 1.150 358 L HN 0.282 nan 8.230 nan 0.000 0.457 359 E N 1.202 121.502 120.200 0.167 0.000 2.042 359 E HA -0.045 4.304 4.350 -0.001 0.000 0.189 359 E C -0.412 176.155 176.600 -0.055 0.000 0.974 359 E CA 0.612 56.977 56.400 -0.060 0.000 0.806 359 E CB 0.198 29.740 29.700 -0.263 0.000 0.769 359 E HN 0.490 nan 8.360 nan 0.000 0.451 360 W N -0.322 121.138 121.300 0.266 0.000 2.516 360 W HA 0.623 5.282 4.660 -0.001 0.000 0.343 360 W C 0.294 176.586 176.519 -0.377 0.000 1.094 360 W CA -0.470 56.938 57.345 0.106 0.000 1.250 360 W CB 1.596 31.118 29.460 0.104 0.000 1.308 360 W HN 0.070 nan 8.180 nan 0.000 0.588 361 G N -0.151 108.281 108.800 -0.615 0.000 2.727 361 G HA2 0.626 4.585 3.960 -0.001 0.000 0.289 361 G HA3 0.626 4.585 3.960 -0.001 0.000 0.289 361 G C -2.181 172.319 174.900 -0.668 0.000 1.418 361 G CA -0.851 43.306 45.100 -1.571 0.000 0.818 361 G HN 0.555 nan 8.290 nan 0.000 0.486 362 V N -0.090 119.363 119.914 -0.767 0.000 2.808 362 V HA 0.801 4.920 4.120 -0.001 0.000 0.308 362 V C -1.395 174.293 176.094 -0.677 0.000 1.099 362 V CA -0.869 61.027 62.300 -0.672 0.000 0.920 362 V CB 1.735 33.049 31.823 -0.849 0.000 1.014 362 V HN 0.885 nan 8.190 nan 0.000 0.425 363 L N 6.248 127.085 121.223 -0.644 0.000 2.356 363 L HA 0.722 5.061 4.340 -0.001 0.000 0.277 363 L C -1.708 174.798 176.870 -0.607 0.000 0.996 363 L CA -0.289 54.266 54.840 -0.475 0.000 0.822 363 L CB 1.585 43.426 42.059 -0.363 0.000 1.256 363 L HN 0.667 nan 8.230 nan 0.000 0.413 364 F N 2.700 122.454 119.950 -0.327 0.000 2.495 364 F HA 0.699 5.225 4.527 -0.001 0.000 0.327 364 F C 0.704 176.102 175.800 -0.670 0.000 1.103 364 F CA -0.653 57.059 58.000 -0.481 0.000 0.949 364 F CB 2.253 40.936 39.000 -0.528 0.000 1.142 364 F HN 0.493 nan 8.300 nan 0.000 0.457 365 G N 2.820 111.392 108.800 -0.380 0.000 2.470 365 G HA2 0.667 4.626 3.960 -0.001 0.000 0.320 365 G HA3 0.667 4.626 3.960 -0.001 0.000 0.320 365 G C -1.836 172.890 174.900 -0.289 0.000 1.245 365 G CA -0.375 44.522 45.100 -0.339 0.000 0.935 365 G HN 0.329 nan 8.290 nan 0.000 0.476 366 F N 0.807 120.843 119.950 0.144 0.000 2.540 366 F HA 0.868 5.395 4.527 -0.001 0.000 0.317 366 F C 0.666 176.553 175.800 0.146 0.000 1.104 366 F CA -0.791 57.301 58.000 0.153 0.000 0.913 366 F CB 2.527 41.623 39.000 0.159 0.000 1.170 366 F HN 0.842 nan 8.300 nan 0.000 0.450 367 G N 1.226 110.273 108.800 0.412 0.000 2.490 367 G HA2 0.502 4.462 3.960 -0.001 0.000 0.308 367 G HA3 0.502 4.462 3.960 -0.001 0.000 0.308 367 G C -3.378 171.712 174.900 0.318 0.000 1.286 367 G CA -1.297 44.013 45.100 0.350 0.000 0.825 367 G HN 0.228 nan 8.290 nan 0.000 0.479 368 P HA 0.271 nan 4.420 nan 0.000 0.259 368 P C 0.762 178.157 177.300 0.158 0.000 1.163 368 P CA 2.049 65.260 63.100 0.184 0.000 0.760 368 P CB 0.889 32.700 31.700 0.187 0.000 0.762 369 G N 3.115 111.956 108.800 0.069 0.000 4.399 369 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.158 369 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.158 369 G C -0.205 174.713 174.900 0.030 0.000 1.911 369 G CA -0.455 44.664 45.100 0.032 0.000 0.926 369 G HN 0.435 nan 8.290 nan 0.000 0.292 370 I N 3.057 123.640 120.570 0.022 0.000 2.598 370 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 370 I C 0.126 176.249 176.117 0.010 0.000 1.140 370 I CA 0.483 61.802 61.300 0.032 0.000 1.420 370 I CB 1.252 39.266 38.000 0.024 0.000 1.387 370 I HN 0.109 nan 8.210 nan 0.000 0.553 371 T N 6.201 120.753 114.554 -0.003 0.000 2.829 371 T HA 0.485 4.835 4.350 -0.001 0.000 0.282 371 T C -0.263 174.431 174.700 -0.010 0.000 0.990 371 T CA -0.456 61.556 62.100 -0.147 0.000 1.028 371 T CB 1.687 70.186 68.868 -0.614 0.000 0.951 371 T HN 0.220 nan 8.240 nan 0.000 0.460 372 V N 3.608 123.523 119.914 0.001 0.000 2.483 372 V HA 0.395 4.515 4.120 -0.001 0.000 0.297 372 V C -0.243 175.877 176.094 0.043 0.000 1.027 372 V CA -0.891 61.502 62.300 0.155 0.000 0.855 372 V CB 1.853 33.822 31.823 0.244 0.000 0.995 372 V HN 0.786 nan 8.190 nan 0.000 0.424 373 E N 2.439 122.658 120.200 0.032 0.000 2.156 373 E HA 0.490 4.840 4.350 -0.001 0.000 0.279 373 E C -0.722 175.840 176.600 -0.063 0.000 0.965 373 E CA -0.331 56.039 56.400 -0.049 0.000 0.789 373 E CB 2.191 31.856 29.700 -0.057 0.000 1.098 373 E HN 0.614 nan 8.360 nan 0.000 0.397 374 T N 2.036 116.505 114.554 -0.142 0.000 2.815 374 T HA 0.342 4.691 4.350 -0.001 0.000 0.289 374 T C -0.310 174.163 174.700 -0.380 0.000 1.000 374 T CA -0.496 61.396 62.100 -0.347 0.000 0.958 374 T CB 1.041 69.758 68.868 -0.252 0.000 0.944 374 T HN 0.073 nan 8.240 nan 0.000 0.442 375 V N 4.327 123.964 119.914 -0.461 0.000 2.409 375 V HA 0.377 4.497 4.120 -0.001 0.000 0.291 375 V C 0.136 175.997 176.094 -0.389 0.000 1.020 375 V CA -0.839 61.253 62.300 -0.348 0.000 0.848 375 V CB 1.751 33.418 31.823 -0.260 0.000 0.990 375 V HN 0.680 nan 8.190 nan 0.000 0.430 376 V N 7.052 126.760 119.914 -0.343 0.000 2.461 376 V HA 0.403 4.522 4.120 -0.001 0.000 0.275 376 V C 0.097 176.137 176.094 -0.090 0.000 1.047 376 V CA -0.074 62.046 62.300 -0.299 0.000 0.955 376 V CB 1.206 32.776 31.823 -0.423 0.000 0.988 376 V HN 0.610 nan 8.190 nan 0.000 0.471 377 L N 5.081 126.286 121.223 -0.029 0.000 2.319 377 L HA 0.732 5.072 4.340 -0.001 0.000 0.267 377 L C -0.132 176.901 176.870 0.272 0.000 1.011 377 L CA -0.859 54.042 54.840 0.102 0.000 0.818 377 L CB 2.085 44.178 42.059 0.057 0.000 1.316 377 L HN 0.534 nan 8.230 nan 0.000 0.432 378 R N 0.371 121.061 120.500 0.317 0.000 2.561 378 R HA 0.456 4.796 4.340 -0.001 0.000 0.297 378 R C -0.387 176.112 176.300 0.332 0.000 0.969 378 R CA -0.372 55.824 56.100 0.160 0.000 0.879 378 R CB 1.949 32.150 30.300 -0.164 0.000 1.178 378 R HN 0.842 nan 8.270 nan 0.000 0.445 379 S N 1.605 117.491 115.700 0.310 0.000 2.626 379 S HA 0.451 4.920 4.470 -0.001 0.000 0.257 379 S C -0.110 174.415 174.600 -0.125 0.000 1.288 379 S CA -0.622 57.615 58.200 0.062 0.000 0.980 379 S CB 1.305 64.436 63.200 -0.114 0.000 0.975 379 S HN 0.276 nan 8.310 nan 0.000 0.577 380 V N 1.810 121.562 119.914 -0.270 0.000 2.789 380 V HA 0.475 4.595 4.120 -0.001 0.000 0.311 380 V C -2.563 173.411 176.094 -0.199 0.000 1.073 380 V CA -2.186 59.986 62.300 -0.214 0.000 0.921 380 V CB 1.680 33.362 31.823 -0.235 0.000 1.009 380 V HN 0.764 nan 8.190 nan 0.000 0.426 381 P HA 0.126 nan 4.420 nan 0.000 0.267 381 P C -0.436 176.794 177.300 -0.117 0.000 1.200 381 P CA 0.299 63.333 63.100 -0.111 0.000 0.772 381 P CB 0.532 32.185 31.700 -0.079 0.000 0.855 382 V N 0.000 119.854 119.914 -0.101 0.000 2.409 382 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 382 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 382 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 382 V HN 0.000 nan 8.190 nan 0.000 0.556