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 3a6l_1_E DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYQN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE WDFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.581 174.600 -0.032 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.265 63.200 0.108 0.000 0.593 5 V N 1.006 120.824 119.914 -0.160 0.000 3.406 5 V HA 0.516 4.637 4.120 0.001 0.000 0.263 5 V C 0.348 176.285 176.094 -0.262 0.000 1.172 5 V CA 0.462 62.612 62.300 -0.250 0.000 1.140 5 V CB -1.025 30.567 31.823 -0.385 0.000 0.784 5 V HN 0.578 nan 8.190 nan 0.000 0.467 6 F N 0.380 120.348 119.950 0.030 0.000 2.445 6 F HA 0.413 4.940 4.527 0.001 0.000 0.359 6 F C 1.544 177.369 175.800 0.041 0.000 1.101 6 F CA -0.161 57.859 58.000 0.034 0.000 1.177 6 F CB 1.510 40.525 39.000 0.024 0.000 1.110 6 F HN -0.194 nan 8.300 nan 0.000 0.522 7 V N 3.539 123.588 119.914 0.226 0.000 2.332 7 V HA -0.288 3.832 4.120 0.001 0.000 0.248 7 V C 2.368 178.517 176.094 0.091 0.000 1.055 7 V CA 2.347 64.731 62.300 0.140 0.000 1.038 7 V CB -1.092 30.778 31.823 0.078 0.000 0.651 7 V HN 1.072 nan 8.190 nan 0.000 0.450 8 G N -0.652 108.213 108.800 0.109 0.000 2.501 8 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 8 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 8 G C 1.315 176.252 174.900 0.062 0.000 1.114 8 G CA 0.677 45.810 45.100 0.055 0.000 0.757 8 G HN 0.629 nan 8.290 nan 0.000 0.559 9 E N -0.622 119.645 120.200 0.112 0.000 2.474 9 E HA 0.233 4.584 4.350 0.001 0.000 0.195 9 E C 0.371 177.020 176.600 0.081 0.000 1.039 9 E CA -0.292 56.166 56.400 0.096 0.000 0.881 9 E CB 0.397 30.182 29.700 0.142 0.000 0.970 9 E HN 0.339 nan 8.360 nan 0.000 0.486 10 L N 1.203 122.478 121.223 0.085 0.000 2.352 10 L HA 0.276 4.616 4.340 0.001 0.000 0.269 10 L C 0.818 177.728 176.870 0.067 0.000 1.034 10 L CA -0.820 54.066 54.840 0.075 0.000 0.806 10 L CB 1.331 43.456 42.059 0.110 0.000 1.244 10 L HN -0.028 nan 8.230 nan 0.000 0.447 11 T N -3.322 111.258 114.554 0.043 0.000 2.874 11 T HA 0.066 4.417 4.350 0.001 0.000 0.281 11 T C 1.198 175.946 174.700 0.080 0.000 0.994 11 T CA -0.704 61.419 62.100 0.038 0.000 1.015 11 T CB 0.940 69.774 68.868 -0.057 0.000 1.028 11 T HN 0.804 nan 8.240 nan 0.000 0.523 12 W N 0.996 122.309 121.300 0.021 0.000 2.392 12 W HA -0.036 4.624 4.660 0.001 0.000 0.279 12 W C 1.108 177.673 176.519 0.077 0.000 1.225 12 W CA 0.570 57.939 57.345 0.040 0.000 1.233 12 W CB -0.811 28.651 29.460 0.004 0.000 1.122 12 W HN 0.484 nan 8.180 nan 0.000 0.561 13 K N 1.333 121.312 120.400 -0.702 0.000 2.057 13 K HA -0.150 4.170 4.320 0.001 0.000 0.207 13 K C 1.898 178.342 176.600 -0.260 0.000 1.049 13 K CA 1.922 57.778 56.287 -0.720 0.000 0.931 13 K CB -0.518 31.536 32.500 -0.744 0.000 0.714 13 K HN 0.381 nan 8.250 nan 0.000 0.440 14 E N -0.536 119.580 120.200 -0.141 0.000 2.031 14 E HA -0.213 4.138 4.350 0.001 0.000 0.193 14 E C 2.016 178.625 176.600 0.015 0.000 0.994 14 E CA 1.190 57.559 56.400 -0.051 0.000 0.800 14 E CB -0.335 29.357 29.700 -0.013 0.000 0.752 14 E HN 0.275 nan 8.360 nan 0.000 0.447 15 Y N 2.089 122.367 120.300 -0.037 0.000 2.097 15 Y HA -0.291 4.259 4.550 0.001 0.000 0.282 15 Y C 2.333 178.227 175.900 -0.010 0.000 1.152 15 Y CA 2.180 60.274 58.100 -0.010 0.000 1.136 15 Y CB -0.178 38.290 38.460 0.013 0.000 0.975 15 Y HN 0.022 nan 8.280 nan 0.000 0.498 16 E N 0.064 120.295 120.200 0.053 0.000 2.070 16 E HA -0.294 4.057 4.350 0.001 0.000 0.197 16 E C 2.274 178.807 176.600 -0.111 0.000 1.004 16 E CA 1.384 57.774 56.400 -0.017 0.000 0.805 16 E CB -0.416 29.371 29.700 0.144 0.000 0.744 16 E HN 0.579 nan 8.360 nan 0.000 0.451 17 A N 1.384 124.144 122.820 -0.101 0.000 1.908 17 A HA -0.191 4.129 4.320 0.001 0.000 0.218 17 A C 2.198 179.710 177.584 -0.120 0.000 1.181 17 A CA 1.414 53.392 52.037 -0.099 0.000 0.627 17 A CB -0.476 18.469 19.000 -0.092 0.000 0.818 17 A HN 0.141 nan 8.150 nan 0.000 0.445 18 R N -0.462 119.948 120.500 -0.151 0.000 2.081 18 R HA -0.077 4.263 4.340 0.001 0.000 0.235 18 R C 2.104 178.279 176.300 -0.208 0.000 1.131 18 R CA 1.485 57.487 56.100 -0.163 0.000 0.960 18 R CB -1.258 28.948 30.300 -0.157 0.000 0.856 18 R HN 0.444 nan 8.270 nan 0.000 0.436 19 V N 1.136 120.861 119.914 -0.316 0.000 2.548 19 V HA -0.129 3.991 4.120 0.001 0.000 0.249 19 V C 2.439 178.440 176.094 -0.155 0.000 1.055 19 V CA 1.462 63.594 62.300 -0.280 0.000 1.065 19 V CB -0.819 30.773 31.823 -0.384 0.000 0.681 19 V HN 0.278 nan 8.190 nan 0.000 0.462 20 A N 0.303 123.048 122.820 -0.125 0.000 2.084 20 A HA -0.147 4.173 4.320 0.001 0.000 0.221 20 A C 2.378 179.923 177.584 -0.065 0.000 1.161 20 A CA 1.829 53.823 52.037 -0.071 0.000 0.653 20 A CB -0.585 18.381 19.000 -0.056 0.000 0.802 20 A HN 0.585 nan 8.150 nan 0.000 0.457 21 A N -1.451 121.321 122.820 -0.081 0.000 2.019 21 A HA 0.284 4.604 4.320 0.001 0.000 0.219 21 A C 2.118 179.665 177.584 -0.062 0.000 1.164 21 A CA 1.619 53.616 52.037 -0.068 0.000 0.644 21 A CB -1.028 17.927 19.000 -0.075 0.000 0.805 21 A HN 1.988 nan 8.150 nan 0.000 0.449 22 G N -0.555 108.202 108.800 -0.073 0.000 2.137 22 G HA2 -0.228 3.732 3.960 0.001 0.000 0.237 22 G HA3 -0.228 3.732 3.960 0.001 0.000 0.237 22 G C 0.020 174.875 174.900 -0.076 0.000 1.002 22 G CA 1.010 46.072 45.100 -0.064 0.000 0.702 22 G HN 1.140 nan 8.290 nan 0.000 0.515 23 D N -1.901 118.441 120.400 -0.097 0.000 2.619 23 D HA 0.089 4.729 4.640 0.001 0.000 0.300 23 D C 0.637 176.851 176.300 -0.144 0.000 1.502 23 D CA 0.310 54.246 54.000 -0.107 0.000 0.865 23 D CB -0.988 39.772 40.800 -0.066 0.000 1.343 23 D HN 0.470 nan 8.370 nan 0.000 0.447 24 C N 1.391 120.596 119.300 -0.158 0.000 2.653 24 C HA 0.472 4.933 4.460 0.001 0.000 0.421 24 C C 0.457 175.308 174.990 -0.233 0.000 1.334 24 C CA 0.092 59.009 59.018 -0.169 0.000 1.885 24 C CB -0.029 27.609 27.740 -0.169 0.000 2.645 24 C HN 0.174 nan 8.230 nan 0.000 0.601 25 V N 7.933 127.719 119.914 -0.215 0.000 2.427 25 V HA 0.448 4.568 4.120 0.001 0.000 0.286 25 V C 0.207 176.210 176.094 -0.152 0.000 1.034 25 V CA -0.263 61.866 62.300 -0.285 0.000 0.893 25 V CB 1.403 33.090 31.823 -0.226 0.000 0.982 25 V HN 0.756 nan 8.190 nan 0.000 0.452 26 L N 5.254 126.395 121.223 -0.136 0.000 2.330 26 L HA 0.703 5.043 4.340 0.001 0.000 0.271 26 L C -0.400 176.478 176.870 0.014 0.000 1.013 26 L CA -0.548 54.286 54.840 -0.010 0.000 0.816 26 L CB 1.965 44.061 42.059 0.063 0.000 1.287 26 L HN 0.488 nan 8.230 nan 0.000 0.435 27 M N 3.607 123.239 119.600 0.053 0.000 2.326 27 M HA 0.418 4.899 4.480 0.001 0.000 0.292 27 M C -1.580 174.777 176.300 0.095 0.000 1.081 27 M CA -0.571 54.770 55.300 0.068 0.000 0.919 27 M CB 2.844 35.470 32.600 0.043 0.000 1.634 27 M HN 0.250 nan 8.290 nan 0.000 0.451 28 L N 5.616 126.901 121.223 0.103 0.000 2.343 28 L HA 0.689 5.029 4.340 0.001 0.000 0.278 28 L C -2.739 174.197 176.870 0.110 0.000 0.996 28 L CA -1.493 53.413 54.840 0.111 0.000 0.831 28 L CB 1.629 43.755 42.059 0.112 0.000 1.232 28 L HN 0.294 nan 8.230 nan 0.000 0.413 29 P HA 0.305 nan 4.420 nan 0.000 0.281 29 P C -1.306 176.064 177.300 0.117 0.000 1.252 29 P CA -0.244 62.927 63.100 0.119 0.000 0.778 29 P CB 1.358 33.129 31.700 0.119 0.000 0.895 30 V N 3.510 123.506 119.914 0.136 0.000 2.376 30 V HA 0.647 4.767 4.120 0.001 0.000 0.287 30 V C 0.768 176.969 176.094 0.178 0.000 1.015 30 V CA -0.094 62.293 62.300 0.145 0.000 0.834 30 V CB 1.107 33.022 31.823 0.153 0.000 1.001 30 V HN 0.770 nan 8.190 nan 0.000 0.428 31 G N 3.009 111.890 108.800 0.135 0.000 3.247 31 G HA2 0.968 4.929 3.960 0.001 0.000 0.163 31 G HA3 0.968 4.929 3.960 0.001 0.000 0.163 31 G C -0.484 174.444 174.900 0.046 0.000 1.206 31 G CA -0.153 45.029 45.100 0.136 0.000 0.918 31 G HN 1.317 nan 8.290 nan 0.000 0.625 32 A N -1.851 120.930 122.820 -0.065 0.000 2.569 32 A HA 0.517 4.837 4.320 0.001 0.000 0.292 32 A C -2.168 175.311 177.584 -0.174 0.000 1.032 32 A CA -0.491 51.415 52.037 -0.219 0.000 0.669 32 A CB 1.079 19.688 19.000 -0.652 0.000 1.290 32 A HN 1.459 nan 8.150 nan 0.000 0.422 33 L N 1.309 122.417 121.223 -0.191 0.000 2.277 33 L HA 0.783 5.123 4.340 0.001 0.000 0.284 33 L C -0.091 176.759 176.870 -0.034 0.000 1.028 33 L CA 0.369 55.129 54.840 -0.134 0.000 0.835 33 L CB 0.586 42.531 42.059 -0.189 0.000 1.215 33 L HN 0.775 nan 8.230 nan 0.000 0.425 34 E N 2.742 122.976 120.200 0.056 0.000 2.343 34 E HA 0.325 4.675 4.350 0.001 0.000 0.278 34 E C -1.331 175.362 176.600 0.155 0.000 0.910 34 E CA -0.851 55.597 56.400 0.079 0.000 0.757 34 E CB 1.481 31.224 29.700 0.072 0.000 1.218 34 E HN 0.645 nan 8.360 nan 0.000 0.435 35 Q N 2.156 121.968 119.800 0.021 0.000 2.315 35 Q HA 0.087 4.427 4.340 0.001 0.000 0.289 35 Q C -1.106 174.859 176.000 -0.059 0.000 1.044 35 Q CA 0.846 56.647 55.803 -0.004 0.000 0.920 35 Q CB 0.343 28.993 28.738 -0.146 0.000 1.214 35 Q HN 0.487 nan 8.270 nan 0.000 0.392 36 H N 2.113 121.151 119.070 -0.053 0.000 2.439 36 H HA 0.508 5.064 4.556 0.001 0.000 0.230 36 H C 0.336 175.561 175.328 -0.171 0.000 1.420 36 H CA 0.376 56.325 56.048 -0.166 0.000 1.305 36 H CB 0.636 30.256 29.762 -0.237 0.000 1.667 36 H HN 1.115 nan 8.280 nan 0.000 0.515 37 G N -0.262 108.535 108.800 -0.006 0.000 2.698 37 G HA2 -0.310 3.651 3.960 0.001 0.000 0.233 37 G HA3 -0.310 3.651 3.960 0.001 0.000 0.233 37 G C 0.466 175.510 174.900 0.240 0.000 1.352 37 G CA 0.070 45.233 45.100 0.106 0.000 0.879 37 G HN 0.710 nan 8.290 nan 0.000 0.567 38 H N 0.255 119.442 119.070 0.195 0.000 2.551 38 H HA 0.024 4.581 4.556 0.001 0.000 0.266 38 H C 2.030 177.452 175.328 0.158 0.000 0.964 38 H CA 0.888 57.026 56.048 0.151 0.000 1.180 38 H CB 0.167 30.017 29.762 0.148 0.000 1.408 38 H HN 0.660 nan 8.280 nan 0.000 0.563 39 H N -0.809 118.354 119.070 0.155 0.000 2.622 39 H HA 0.263 4.819 4.556 0.001 0.000 0.269 39 H C 0.301 175.667 175.328 0.064 0.000 0.977 39 H CA -0.066 56.037 56.048 0.092 0.000 1.179 39 H CB 0.423 30.223 29.762 0.064 0.000 1.458 39 H HN 0.174 nan 8.280 nan 0.000 0.531 40 M N 1.172 120.575 119.600 -0.328 0.000 2.619 40 M HA 0.314 4.794 4.480 0.001 0.000 0.297 40 M C -0.034 176.195 176.300 -0.119 0.000 1.229 40 M CA -1.053 54.097 55.300 -0.251 0.000 0.860 40 M CB 3.127 35.496 32.600 -0.385 0.000 1.741 40 M HN 0.198 nan 8.290 nan 0.000 0.462 41 C N 0.003 119.237 119.300 -0.110 0.000 2.639 41 C HA 0.332 4.792 4.460 0.001 0.000 0.360 41 C C 1.371 176.309 174.990 -0.086 0.000 1.351 41 C CA -0.544 58.424 59.018 -0.083 0.000 2.408 41 C CB -0.066 27.613 27.740 -0.101 0.000 2.517 41 C HN 1.018 nan 8.230 nan 0.000 0.696 42 M N 1.992 121.567 119.600 -0.042 0.000 2.561 42 M HA 0.039 4.519 4.480 0.001 0.000 0.238 42 M C 1.071 177.342 176.300 -0.049 0.000 1.131 42 M CA 0.448 55.760 55.300 0.020 0.000 1.046 42 M CB -0.547 32.076 32.600 0.038 0.000 1.532 42 M HN 0.929 nan 8.290 nan 0.000 0.497 43 N N -0.131 118.488 118.700 -0.135 0.000 2.251 43 N HA 0.040 4.780 4.740 0.001 0.000 0.217 43 N C 0.877 176.271 175.510 -0.193 0.000 1.124 43 N CA -0.066 52.887 53.050 -0.162 0.000 0.843 43 N CB -0.682 37.695 38.487 -0.184 0.000 1.024 43 N HN 0.004 nan 8.380 nan 0.000 0.501 44 V N 0.909 120.653 119.914 -0.284 0.000 2.278 44 V HA -0.291 3.829 4.120 0.001 0.000 0.251 44 V C 1.386 177.422 176.094 -0.096 0.000 1.062 44 V CA 2.230 64.347 62.300 -0.306 0.000 1.038 44 V CB -0.425 30.977 31.823 -0.701 0.000 0.646 44 V HN 0.329 nan 8.190 nan 0.000 0.447 45 D N -0.668 119.734 120.400 0.004 0.000 2.310 45 D HA -0.081 4.559 4.640 0.001 0.000 0.212 45 D C 1.878 178.268 176.300 0.150 0.000 0.965 45 D CA 0.872 54.993 54.000 0.201 0.000 0.879 45 D CB 0.067 41.052 40.800 0.309 0.000 0.921 45 D HN 0.401 nan 8.370 nan 0.000 0.510 46 V N 0.250 120.181 119.914 0.028 0.000 2.492 46 V HA -0.041 4.080 4.120 0.001 0.000 0.241 46 V C 2.537 178.624 176.094 -0.012 0.000 1.041 46 V CA 0.412 62.713 62.300 0.002 0.000 1.057 46 V CB -0.178 31.599 31.823 -0.077 0.000 0.711 46 V HN 0.120 nan 8.190 nan 0.000 0.468 47 L N -0.282 120.888 121.223 -0.088 0.000 2.042 47 L HA -0.204 4.137 4.340 0.001 0.000 0.210 47 L C 2.421 179.315 176.870 0.039 0.000 1.076 47 L CA 1.670 56.436 54.840 -0.124 0.000 0.749 47 L CB -0.574 41.256 42.059 -0.382 0.000 0.893 47 L HN 0.304 nan 8.230 nan 0.000 0.432 48 L N -0.256 120.990 121.223 0.038 0.000 1.988 48 L HA -0.106 4.234 4.340 0.001 0.000 0.207 48 L C -0.041 176.751 176.870 -0.130 0.000 1.071 48 L CA 1.214 56.038 54.840 -0.027 0.000 0.744 48 L CB -2.108 39.946 42.059 -0.009 0.000 0.893 48 L HN 0.219 nan 8.230 nan 0.000 0.433 49 P HA -0.145 nan 4.420 nan 0.000 0.218 49 P C 1.434 178.756 177.300 0.037 0.000 1.148 49 P CA 1.561 64.673 63.100 0.019 0.000 0.822 49 P CB -0.140 31.683 31.700 0.205 0.000 0.784 50 T N 0.142 114.742 114.554 0.077 0.000 2.777 50 T HA -0.031 4.319 4.350 0.001 0.000 0.266 50 T C 2.119 176.912 174.700 0.155 0.000 1.040 50 T CA 1.582 63.766 62.100 0.140 0.000 1.141 50 T CB -0.745 68.203 68.868 0.133 0.000 0.868 50 T HN 0.093 nan 8.240 nan 0.000 0.444 51 A N 1.022 123.910 122.820 0.114 0.000 1.902 51 A HA -0.030 4.290 4.320 0.001 0.000 0.217 51 A C 2.567 180.149 177.584 -0.003 0.000 1.181 51 A CA 1.247 53.337 52.037 0.090 0.000 0.623 51 A CB -0.954 18.097 19.000 0.086 0.000 0.818 51 A HN 0.354 nan 8.150 nan 0.000 0.443 52 V N -0.922 118.950 119.914 -0.070 0.000 2.358 52 V HA -0.295 3.825 4.120 0.001 0.000 0.246 52 V C 2.640 178.693 176.094 -0.068 0.000 1.047 52 V CA 1.931 64.167 62.300 -0.106 0.000 1.035 52 V CB -1.096 30.614 31.823 -0.189 0.000 0.658 52 V HN 0.708 nan 8.190 nan 0.000 0.452 53 C N -0.220 119.062 119.300 -0.029 0.000 2.429 53 C HA -0.183 4.277 4.460 0.001 0.000 0.277 53 C C 2.811 177.756 174.990 -0.076 0.000 1.262 53 C CA 1.524 60.527 59.018 -0.026 0.000 1.733 53 C CB -0.904 26.854 27.740 0.031 0.000 2.010 53 C HN 0.611 nan 8.230 nan 0.000 0.483 54 K N 0.616 120.974 120.400 -0.070 0.000 2.032 54 K HA -0.205 4.115 4.320 0.001 0.000 0.209 54 K C 2.244 178.759 176.600 -0.142 0.000 1.048 54 K CA 1.646 57.824 56.287 -0.181 0.000 0.927 54 K CB -0.190 32.282 32.500 -0.047 0.000 0.712 54 K HN 0.441 nan 8.250 nan 0.000 0.441 55 R N -0.015 120.434 120.500 -0.086 0.000 2.075 55 R HA -0.069 4.271 4.340 0.001 0.000 0.232 55 R C 2.329 178.580 176.300 -0.081 0.000 1.126 55 R CA 1.299 57.352 56.100 -0.079 0.000 0.963 55 R CB -0.265 29.995 30.300 -0.067 0.000 0.858 55 R HN 0.049 nan 8.270 nan 0.000 0.435 56 V N 0.935 120.799 119.914 -0.084 0.000 2.343 56 V HA -0.234 3.886 4.120 0.001 0.000 0.247 56 V C 2.357 178.406 176.094 -0.074 0.000 1.051 56 V CA 1.990 64.243 62.300 -0.078 0.000 1.036 56 V CB -0.653 31.120 31.823 -0.083 0.000 0.654 56 V HN 0.427 nan 8.190 nan 0.000 0.451 57 A N -0.362 122.401 122.820 -0.094 0.000 1.972 57 A HA -0.223 4.098 4.320 0.001 0.000 0.219 57 A C 2.136 179.660 177.584 -0.100 0.000 1.169 57 A CA 1.740 53.716 52.037 -0.102 0.000 0.635 57 A CB -0.408 18.501 19.000 -0.151 0.000 0.810 57 A HN 0.649 nan 8.150 nan 0.000 0.446 58 E N -0.581 119.555 120.200 -0.106 0.000 2.208 58 E HA -0.122 4.228 4.350 0.001 0.000 0.193 58 E C 2.207 178.770 176.600 -0.063 0.000 0.988 58 E CA 0.801 57.148 56.400 -0.088 0.000 0.828 58 E CB -0.097 29.552 29.700 -0.086 0.000 0.763 58 E HN 0.553 nan 8.360 nan 0.000 0.478 59 R N 0.536 121.002 120.500 -0.057 0.000 2.127 59 R HA 0.058 4.398 4.340 0.001 0.000 0.217 59 R C 2.368 178.647 176.300 -0.035 0.000 1.074 59 R CA 0.960 57.035 56.100 -0.043 0.000 0.991 59 R CB -0.053 30.223 30.300 -0.040 0.000 0.895 59 R HN 0.292 nan 8.270 nan 0.000 0.450 60 I N -3.719 116.829 120.570 -0.037 0.000 4.018 60 I HA 0.417 4.587 4.170 0.001 0.000 0.337 60 I C 0.530 176.627 176.117 -0.032 0.000 1.327 60 I CA 0.217 61.502 61.300 -0.025 0.000 1.100 60 I CB 0.810 38.803 38.000 -0.011 0.000 1.025 60 I HN 0.132 nan 8.210 nan 0.000 0.396 61 G N 2.103 110.876 108.800 -0.046 0.000 2.256 61 G HA2 -0.102 3.858 3.960 0.001 0.000 0.272 61 G HA3 -0.102 3.858 3.960 0.001 0.000 0.272 61 G C 0.139 175.004 174.900 -0.058 0.000 1.076 61 G CA 0.166 45.235 45.100 -0.052 0.000 0.882 61 G HN 0.927 nan 8.290 nan 0.000 0.497 62 A N -0.906 121.876 122.820 -0.063 0.000 2.326 62 A HA 0.982 5.302 4.320 0.001 0.000 0.303 62 A C 0.156 177.698 177.584 -0.069 0.000 1.164 62 A CA -0.702 51.297 52.037 -0.064 0.000 0.929 62 A CB 1.101 20.071 19.000 -0.051 0.000 1.363 62 A HN 0.900 nan 8.150 nan 0.000 0.498 63 L N -0.262 120.935 121.223 -0.043 0.000 2.370 63 L HA 0.581 4.921 4.340 0.001 0.000 0.266 63 L C -1.197 175.676 176.870 0.004 0.000 1.002 63 L CA -0.983 53.847 54.840 -0.017 0.000 0.818 63 L CB 2.179 44.275 42.059 0.062 0.000 1.325 63 L HN 0.396 nan 8.230 nan 0.000 0.418 64 V N 2.714 122.624 119.914 -0.005 0.000 2.384 64 V HA 0.412 4.532 4.120 0.001 0.000 0.287 64 V C 0.355 176.571 176.094 0.204 0.000 1.020 64 V CA -0.620 61.727 62.300 0.078 0.000 0.850 64 V CB 1.513 33.346 31.823 0.016 0.000 0.987 64 V HN 0.636 nan 8.190 nan 0.000 0.436 65 M N 4.908 124.610 119.600 0.170 0.000 2.202 65 M HA 0.385 4.865 4.480 0.001 0.000 0.316 65 M C -2.374 174.018 176.300 0.153 0.000 1.138 65 M CA -2.190 53.200 55.300 0.151 0.000 1.151 65 M CB 0.187 32.861 32.600 0.124 0.000 1.422 65 M HN 0.269 nan 8.290 nan 0.000 0.471 66 P HA 0.095 nan 4.420 nan 0.000 0.267 66 P C 0.005 177.345 177.300 0.065 0.000 1.209 66 P CA 0.135 63.271 63.100 0.061 0.000 0.763 66 P CB 0.275 31.993 31.700 0.030 0.000 0.816 67 G N 3.402 112.235 108.800 0.055 0.000 2.569 67 G HA2 0.280 4.241 3.960 0.001 0.000 0.249 67 G HA3 0.280 4.241 3.960 0.001 0.000 0.249 67 G C -0.466 174.462 174.900 0.045 0.000 1.216 67 G CA -0.635 44.501 45.100 0.060 0.000 0.845 67 G HN 0.426 nan 8.290 nan 0.000 0.568 68 L N 1.773 123.034 121.223 0.063 0.000 2.313 68 L HA 0.127 4.468 4.340 0.001 0.000 0.282 68 L C 1.415 178.300 176.870 0.024 0.000 1.092 68 L CA -0.637 54.244 54.840 0.068 0.000 0.831 68 L CB 1.369 43.486 42.059 0.097 0.000 1.159 68 L HN 0.550 nan 8.230 nan 0.000 0.442 69 Q N 2.541 122.328 119.800 -0.021 0.000 2.187 69 Q HA -0.005 4.335 4.340 0.001 0.000 0.199 69 Q C -0.413 175.358 176.000 -0.383 0.000 0.957 69 Q CA 1.218 56.880 55.803 -0.235 0.000 0.857 69 Q CB 0.015 28.530 28.738 -0.372 0.000 0.929 69 Q HN 0.503 nan 8.270 nan 0.000 0.453 70 Y N -0.190 120.104 120.300 -0.010 0.000 2.341 70 Y HA 0.596 5.146 4.550 0.001 0.000 0.337 70 Y C 0.838 176.729 175.900 -0.015 0.000 1.014 70 Y CA -0.643 57.439 58.100 -0.029 0.000 1.111 70 Y CB 1.676 40.120 38.460 -0.027 0.000 1.194 70 Y HN -0.088 nan 8.280 nan 0.000 0.462 71 G N 0.920 109.757 108.800 0.062 0.000 3.016 71 G HA2 0.279 4.239 3.960 0.001 0.000 0.270 71 G HA3 0.279 4.239 3.960 0.001 0.000 0.270 71 G C -1.751 173.224 174.900 0.124 0.000 1.352 71 G CA -0.694 44.465 45.100 0.099 0.000 1.060 71 G HN 0.506 nan 8.290 nan 0.000 0.538 72 Y N 0.642 121.032 120.300 0.149 0.000 2.330 72 Y HA 0.344 4.894 4.550 0.001 0.000 0.341 72 Y C 1.132 177.143 175.900 0.184 0.000 1.278 72 Y CA -0.133 57.995 58.100 0.046 0.000 1.453 72 Y CB 0.531 38.965 38.460 -0.043 0.000 1.342 72 Y HN 0.379 nan 8.280 nan 0.000 0.590 73 K N 2.200 121.896 120.400 -1.174 0.000 2.550 73 K HA 0.010 4.331 4.320 0.001 0.000 0.280 73 K C 0.099 176.608 176.600 -0.151 0.000 0.987 73 K CA 0.350 56.251 56.287 -0.644 0.000 1.048 73 K CB 0.200 32.219 32.500 -0.803 0.000 0.879 73 K HN 0.580 nan 8.250 nan 0.000 0.491 74 S N 2.712 118.423 115.700 0.019 0.000 2.533 74 S HA 0.006 4.476 4.470 0.001 0.000 0.282 74 S C -0.398 174.256 174.600 0.090 0.000 1.304 74 S CA -0.660 57.600 58.200 0.100 0.000 1.063 74 S CB 0.412 63.636 63.200 0.040 0.000 0.881 74 S HN 0.299 nan 8.310 nan 0.000 0.493 75 Q N 2.883 122.738 119.800 0.091 0.000 2.245 75 Q HA 0.212 4.552 4.340 0.001 0.000 0.256 75 Q C 0.945 176.941 176.000 -0.007 0.000 0.942 75 Q CA -0.392 55.474 55.803 0.105 0.000 0.896 75 Q CB 1.479 30.308 28.738 0.153 0.000 1.272 75 Q HN 0.943 nan 8.270 nan 0.000 0.442 76 Q N 2.703 122.480 119.800 -0.038 0.000 2.030 76 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 76 Q C 0.552 176.341 176.000 -0.351 0.000 0.986 76 Q CA 1.883 57.617 55.803 -0.115 0.000 0.843 76 Q CB 0.200 28.846 28.738 -0.153 0.000 0.904 76 Q HN 0.461 nan 8.270 nan 0.000 0.420 77 K N -0.198 119.843 120.400 -0.599 0.000 2.574 77 K HA -0.033 4.287 4.320 0.001 0.000 0.193 77 K C 1.366 177.736 176.600 -0.384 0.000 1.035 77 K CA 0.965 56.682 56.287 -0.948 0.000 0.982 77 K CB 0.245 32.251 32.500 -0.824 0.000 0.795 77 K HN 0.317 nan 8.250 nan 0.000 0.491 78 S N -2.838 112.723 115.700 -0.230 0.000 2.617 78 S HA 0.123 4.593 4.470 0.001 0.000 0.278 78 S C 1.277 175.722 174.600 -0.259 0.000 1.082 78 S CA -0.088 57.979 58.200 -0.221 0.000 1.228 78 S CB 1.026 64.128 63.200 -0.163 0.000 1.130 78 S HN 0.194 nan 8.310 nan 0.000 0.621 79 G N -0.209 108.413 108.800 -0.296 0.000 3.581 79 G HA2 0.531 4.491 3.960 0.001 0.000 0.248 79 G HA3 0.531 4.491 3.960 0.001 0.000 0.248 79 G C 0.960 175.467 174.900 -0.656 0.000 1.037 79 G CA -0.029 44.673 45.100 -0.664 0.000 0.902 79 G HN 1.394 nan 8.290 nan 0.000 0.512 80 G N -0.569 108.081 108.800 -0.250 0.000 2.399 80 G HA2 0.344 4.305 3.960 0.001 0.000 0.216 80 G HA3 0.344 4.305 3.960 0.001 0.000 0.216 80 G C 0.888 175.946 174.900 0.264 0.000 1.096 80 G CA 0.833 45.904 45.100 -0.047 0.000 0.650 80 G HN 2.262 nan 8.290 nan 0.000 0.512 81 G N -0.830 108.068 108.800 0.162 0.000 2.453 81 G HA2 0.280 4.241 3.960 0.001 0.000 0.665 81 G HA3 0.280 4.241 3.960 0.001 0.000 0.665 81 G C -0.325 174.747 174.900 0.286 0.000 1.411 81 G CA 0.532 45.847 45.100 0.359 0.000 0.889 81 G HN 0.838 nan 8.290 nan 0.000 0.651 82 N N 0.556 119.412 118.700 0.260 0.000 2.416 82 N HA -0.037 4.703 4.740 0.001 0.000 0.215 82 N C 1.352 176.966 175.510 0.173 0.000 1.208 82 N CA 0.591 53.734 53.050 0.155 0.000 0.834 82 N CB -0.067 38.471 38.487 0.085 0.000 1.072 82 N HN 0.752 nan 8.380 nan 0.000 0.472 83 H N -2.045 117.101 119.070 0.127 0.000 2.648 83 H HA 0.109 4.665 4.556 0.001 0.000 0.265 83 H C 0.016 175.333 175.328 -0.018 0.000 0.961 83 H CA -0.459 55.599 56.048 0.016 0.000 1.185 83 H CB -0.451 29.267 29.762 -0.072 0.000 1.449 83 H HN -0.048 nan 8.280 nan 0.000 0.523 84 F N 3.208 122.894 119.950 -0.440 0.000 2.459 84 F HA 0.303 4.830 4.527 0.001 0.000 0.346 84 F C -1.648 174.099 175.800 -0.089 0.000 1.128 84 F CA -1.922 55.923 58.000 -0.258 0.000 1.268 84 F CB 0.299 39.153 39.000 -0.243 0.000 1.161 84 F HN 0.021 nan 8.300 nan 0.000 0.583 85 P HA 0.290 nan 4.420 nan 0.000 0.274 85 P C 0.650 178.014 177.300 0.107 0.000 1.237 85 P CA 0.640 63.795 63.100 0.091 0.000 0.793 85 P CB 0.921 32.664 31.700 0.072 0.000 0.977 86 G N 0.385 109.231 108.800 0.076 0.000 2.640 86 G HA2 -0.253 3.707 3.960 0.001 0.000 0.226 86 G HA3 -0.253 3.707 3.960 0.001 0.000 0.226 86 G C 0.332 175.272 174.900 0.067 0.000 1.222 86 G CA 0.319 45.460 45.100 0.069 0.000 0.729 86 G HN 0.656 nan 8.290 nan 0.000 0.516 87 T N 2.722 117.318 114.554 0.070 0.000 2.867 87 T HA 0.460 4.810 4.350 0.001 0.000 0.297 87 T C 0.091 174.825 174.700 0.058 0.000 0.989 87 T CA 1.336 63.466 62.100 0.050 0.000 1.159 87 T CB 0.822 69.715 68.868 0.041 0.000 0.928 87 T HN 0.454 nan 8.240 nan 0.000 0.538 88 T N 4.039 118.639 114.554 0.076 0.000 2.934 88 T HA 0.405 4.755 4.350 0.001 0.000 0.328 88 T C -0.124 174.653 174.700 0.127 0.000 1.068 88 T CA -0.679 61.492 62.100 0.118 0.000 1.018 88 T CB 0.783 69.791 68.868 0.234 0.000 1.009 88 T HN 0.469 nan 8.240 nan 0.000 0.471 89 S N 2.964 118.680 115.700 0.026 0.000 2.593 89 S HA 0.699 5.169 4.470 0.001 0.000 0.297 89 S C 0.006 174.572 174.600 -0.058 0.000 1.112 89 S CA -0.920 57.263 58.200 -0.028 0.000 1.043 89 S CB 1.026 64.149 63.200 -0.129 0.000 1.054 89 S HN 0.476 nan 8.310 nan 0.000 0.516 90 L N 1.254 122.444 121.223 -0.054 0.000 2.387 90 L HA 0.518 4.859 4.340 0.001 0.000 0.266 90 L C -0.091 176.731 176.870 -0.079 0.000 1.059 90 L CA -1.118 53.688 54.840 -0.056 0.000 0.801 90 L CB 0.645 42.699 42.059 -0.008 0.000 1.223 90 L HN 0.465 nan 8.230 nan 0.000 0.456 91 D N 0.450 120.821 120.400 -0.049 0.000 2.344 91 D HA 0.116 4.756 4.640 0.001 0.000 0.244 91 D C 0.956 177.234 176.300 -0.037 0.000 1.134 91 D CA 0.215 54.206 54.000 -0.016 0.000 0.930 91 D CB 1.564 42.358 40.800 -0.010 0.000 1.175 91 D HN 0.699 nan 8.370 nan 0.000 0.437 92 G N 0.614 109.342 108.800 -0.121 0.000 2.442 92 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 92 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 92 G C 1.400 176.235 174.900 -0.108 0.000 1.141 92 G CA 1.154 45.899 45.100 -0.591 0.000 0.763 92 G HN 0.525 nan 8.290 nan 0.000 0.554 93 A N 0.385 123.206 122.820 0.002 0.000 1.902 93 A HA -0.029 4.291 4.320 0.001 0.000 0.217 93 A C 2.549 180.148 177.584 0.026 0.000 1.181 93 A CA 2.481 54.543 52.037 0.041 0.000 0.623 93 A CB -0.934 18.086 19.000 0.032 0.000 0.818 93 A HN 0.312 nan 8.150 nan 0.000 0.443 94 T N 0.098 114.653 114.554 0.003 0.000 2.708 94 T HA -0.140 4.210 4.350 0.001 0.000 0.266 94 T C 1.838 176.552 174.700 0.023 0.000 1.037 94 T CA 1.514 63.617 62.100 0.004 0.000 1.146 94 T CB -0.392 68.468 68.868 -0.014 0.000 0.865 94 T HN 0.314 nan 8.240 nan 0.000 0.435 95 L N 1.157 122.395 121.223 0.026 0.000 2.046 95 L HA -0.047 4.293 4.340 0.001 0.000 0.208 95 L C 2.459 179.384 176.870 0.092 0.000 1.077 95 L CA 1.849 56.729 54.840 0.067 0.000 0.747 95 L CB -1.327 40.779 42.059 0.078 0.000 0.896 95 L HN 0.174 nan 8.230 nan 0.000 0.432 96 T N -0.474 114.143 114.554 0.106 0.000 2.708 96 T HA -0.116 4.235 4.350 0.001 0.000 0.266 96 T C 1.691 176.428 174.700 0.061 0.000 1.037 96 T CA 1.350 63.517 62.100 0.112 0.000 1.146 96 T CB -0.923 68.027 68.868 0.137 0.000 0.865 96 T HN 0.588 nan 8.240 nan 0.000 0.435 97 G N 0.907 109.734 108.800 0.045 0.000 2.450 97 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 97 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 97 G C 1.694 176.606 174.900 0.020 0.000 1.130 97 G CA 1.482 46.596 45.100 0.024 0.000 0.760 97 G HN 0.459 nan 8.290 nan 0.000 0.557 98 T N 0.711 115.285 114.554 0.033 0.000 2.737 98 T HA -0.092 4.258 4.350 0.001 0.000 0.265 98 T C 2.543 177.264 174.700 0.035 0.000 1.038 98 T CA 1.164 63.285 62.100 0.035 0.000 1.144 98 T CB -0.298 68.601 68.868 0.052 0.000 0.866 98 T HN 0.056 nan 8.240 nan 0.000 0.434 99 V N 1.677 121.619 119.914 0.048 0.000 2.295 99 V HA -0.241 3.880 4.120 0.001 0.000 0.246 99 V C 2.690 178.791 176.094 0.011 0.000 1.049 99 V CA 2.055 64.382 62.300 0.045 0.000 1.024 99 V CB -0.723 31.139 31.823 0.064 0.000 0.648 99 V HN 0.519 nan 8.190 nan 0.000 0.447 100 Q N -0.209 119.591 119.800 0.000 0.000 2.061 100 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 100 Q C 1.919 177.888 176.000 -0.052 0.000 0.984 100 Q CA 2.285 58.067 55.803 -0.035 0.000 0.846 100 Q CB -0.183 28.539 28.738 -0.027 0.000 0.902 100 Q HN 0.634 nan 8.270 nan 0.000 0.421 101 D N 0.446 120.828 120.400 -0.031 0.000 2.117 101 D HA -0.140 4.500 4.640 0.001 0.000 0.197 101 D C 1.944 178.215 176.300 -0.049 0.000 0.987 101 D CA 1.170 55.147 54.000 -0.039 0.000 0.829 101 D CB -0.208 40.580 40.800 -0.020 0.000 0.961 101 D HN 0.381 nan 8.370 nan 0.000 0.460 102 I N 0.741 121.296 120.570 -0.025 0.000 2.226 102 I HA -0.226 3.944 4.170 0.001 0.000 0.245 102 I C 2.405 178.496 176.117 -0.043 0.000 1.100 102 I CA 0.747 62.038 61.300 -0.016 0.000 1.374 102 I CB -0.124 37.893 38.000 0.028 0.000 1.057 102 I HN -0.032 nan 8.210 nan 0.000 0.413 103 I N 0.278 120.807 120.570 -0.068 0.000 2.226 103 I HA -0.314 3.856 4.170 0.001 0.000 0.245 103 I C 2.794 178.744 176.117 -0.280 0.000 1.100 103 I CA 1.254 62.456 61.300 -0.164 0.000 1.374 103 I CB -0.479 37.382 38.000 -0.231 0.000 1.057 103 I HN 0.243 nan 8.210 nan 0.000 0.413 104 R N 0.993 121.364 120.500 -0.214 0.000 2.083 104 R HA -0.195 4.146 4.340 0.001 0.000 0.237 104 R C 2.181 178.371 176.300 -0.183 0.000 1.137 104 R CA 1.542 57.523 56.100 -0.198 0.000 0.951 104 R CB -0.050 30.171 30.300 -0.132 0.000 0.851 104 R HN 0.310 nan 8.270 nan 0.000 0.434 105 E N 0.660 120.750 120.200 -0.184 0.000 2.072 105 E HA -0.163 4.187 4.350 0.001 0.000 0.191 105 E C 2.132 178.409 176.600 -0.539 0.000 0.985 105 E CA 0.953 57.177 56.400 -0.293 0.000 0.801 105 E CB -0.130 29.435 29.700 -0.225 0.000 0.750 105 E HN 0.427 nan 8.360 nan 0.000 0.452 106 L N 0.426 121.484 121.223 -0.274 0.000 2.131 106 L HA -0.140 4.200 4.340 0.001 0.000 0.210 106 L C 2.496 179.429 176.870 0.105 0.000 1.092 106 L CA 0.960 55.769 54.840 -0.051 0.000 0.759 106 L CB -0.469 41.731 42.059 0.235 0.000 0.903 106 L HN 0.056 nan 8.230 nan 0.000 0.435 107 A N 0.144 122.990 122.820 0.043 0.000 1.929 107 A HA -0.206 4.114 4.320 0.001 0.000 0.216 107 A C 2.435 180.059 177.584 0.066 0.000 1.176 107 A CA 1.351 53.460 52.037 0.120 0.000 0.628 107 A CB -0.494 18.451 19.000 -0.092 0.000 0.816 107 A HN 0.340 nan 8.150 nan 0.000 0.444 108 R N -0.836 119.643 120.500 -0.036 0.000 2.120 108 R HA -0.174 4.166 4.340 0.001 0.000 0.234 108 R C 1.781 178.162 176.300 0.135 0.000 1.123 108 R CA 1.762 57.869 56.100 0.012 0.000 0.975 108 R CB -0.464 29.814 30.300 -0.036 0.000 0.866 108 R HN 0.795 nan 8.270 nan 0.000 0.446 109 H N -1.964 117.184 119.070 0.129 0.000 2.457 109 H HA 0.028 4.585 4.556 0.001 0.000 0.294 109 H C 1.252 176.647 175.328 0.113 0.000 1.064 109 H CA 0.489 56.636 56.048 0.164 0.000 1.330 109 H CB 0.391 30.321 29.762 0.281 0.000 1.395 109 H HN 0.592 nan 8.280 nan 0.000 0.541 110 G N -0.082 108.851 108.800 0.222 0.000 2.231 110 G HA2 -0.213 3.748 3.960 0.001 0.000 0.206 110 G HA3 -0.213 3.748 3.960 0.001 0.000 0.206 110 G C 0.429 175.385 174.900 0.093 0.000 0.996 110 G CA -0.118 45.059 45.100 0.128 0.000 0.645 110 G HN 0.604 nan 8.290 nan 0.000 0.498 111 A N 0.111 123.015 122.820 0.138 0.000 2.466 111 A HA 0.688 5.008 4.320 0.001 0.000 0.238 111 A C 1.238 178.788 177.584 -0.057 0.000 1.074 111 A CA 0.728 52.785 52.037 0.033 0.000 0.774 111 A CB 0.273 19.345 19.000 0.119 0.000 1.015 111 A HN 0.348 nan 8.150 nan 0.000 0.498 112 R N 0.262 120.539 120.500 -0.372 0.000 2.519 112 R HA 0.145 4.485 4.340 0.001 0.000 0.375 112 R C -0.634 175.084 176.300 -0.969 0.000 0.926 112 R CA 0.144 55.823 56.100 -0.703 0.000 1.166 112 R CB 0.499 30.637 30.300 -0.271 0.000 1.626 112 R HN 0.789 nan 8.270 nan 0.000 0.529 113 R N 0.814 120.798 120.500 -0.859 0.000 2.502 113 R HA 0.464 4.804 4.340 0.001 0.000 0.298 113 R C -1.375 174.518 176.300 -0.678 0.000 1.018 113 R CA -0.748 54.780 56.100 -0.954 0.000 0.899 113 R CB 2.144 31.704 30.300 -1.234 0.000 1.181 113 R HN -0.158 nan 8.270 nan 0.000 0.444 114 L N 2.637 123.629 121.223 -0.384 0.000 2.408 114 L HA 0.585 4.925 4.340 0.001 0.000 0.268 114 L C -1.499 175.461 176.870 0.150 0.000 0.986 114 L CA -0.755 54.058 54.840 -0.045 0.000 0.820 114 L CB 2.483 44.637 42.059 0.158 0.000 1.303 114 L HN 0.351 nan 8.230 nan 0.000 0.411 115 V N 5.868 125.867 119.914 0.142 0.000 2.409 115 V HA 0.485 4.606 4.120 0.001 0.000 0.291 115 V C -0.468 175.703 176.094 0.127 0.000 1.020 115 V CA -0.432 61.976 62.300 0.180 0.000 0.848 115 V CB 1.578 33.504 31.823 0.172 0.000 0.990 115 V HN 0.599 nan 8.190 nan 0.000 0.430 116 L N 5.442 126.737 121.223 0.120 0.000 2.272 116 L HA 0.578 4.919 4.340 0.001 0.000 0.289 116 L C -0.107 176.810 176.870 0.080 0.000 1.032 116 L CA 0.124 55.025 54.840 0.101 0.000 0.810 116 L CB 1.401 43.519 42.059 0.099 0.000 1.205 116 L HN 0.633 nan 8.230 nan 0.000 0.422 117 M N 4.258 123.908 119.600 0.084 0.000 2.044 117 M HA 0.350 4.830 4.480 0.001 0.000 0.333 117 M C -0.637 175.726 176.300 0.104 0.000 1.004 117 M CA -0.558 54.789 55.300 0.079 0.000 0.954 117 M CB 0.731 33.384 32.600 0.089 0.000 1.468 117 M HN 0.527 nan 8.290 nan 0.000 0.414 118 N N 2.746 121.473 118.700 0.045 0.000 2.472 118 N HA 0.430 5.171 4.740 0.001 0.000 0.277 118 N C 0.458 176.044 175.510 0.127 0.000 1.081 118 N CA 0.198 53.295 53.050 0.078 0.000 0.973 118 N CB 1.421 39.915 38.487 0.012 0.000 1.105 118 N HN 0.750 nan 8.380 nan 0.000 0.470 119 G N 1.096 110.101 108.800 0.341 0.000 3.228 119 G HA2 -0.008 3.953 3.960 0.001 0.000 0.245 119 G HA3 -0.008 3.953 3.960 0.001 0.000 0.245 119 G C -0.552 174.751 174.900 0.672 0.000 1.051 119 G CA -0.043 45.404 45.100 0.578 0.000 0.809 119 G HN 0.702 nan 8.290 nan 0.000 0.531 120 H N -0.733 118.614 119.070 0.462 0.000 2.800 120 H HA 0.367 4.923 4.556 0.001 0.000 0.322 120 H C 0.669 176.296 175.328 0.499 0.000 0.979 120 H CA -1.234 55.072 56.048 0.430 0.000 1.277 120 H CB 0.707 30.653 29.762 0.307 0.000 1.484 120 H HN -0.014 nan 8.280 nan 0.000 0.512 121 Y N 3.434 123.795 120.300 0.102 0.000 2.096 121 Y HA -0.354 4.197 4.550 0.000 0.000 0.276 121 Y C 1.588 177.484 175.900 -0.007 0.000 1.209 121 Y CA 2.465 60.622 58.100 0.095 0.000 1.137 121 Y CB 0.088 38.484 38.460 -0.107 0.000 0.956 121 Y HN 0.713 nan 8.280 nan 0.000 0.506 122 Q N -0.144 119.547 119.800 -0.181 0.000 2.482 122 Q HA -0.069 4.272 4.340 0.001 0.000 0.209 122 Q C 1.585 177.739 176.000 0.257 0.000 0.961 122 Q CA 0.743 56.569 55.803 0.038 0.000 0.945 122 Q CB -0.138 28.717 28.738 0.195 0.000 1.012 122 Q HN 0.446 nan 8.270 nan 0.000 0.515 123 N N -0.681 118.168 118.700 0.249 0.000 2.300 123 N HA -0.037 4.703 4.740 0.001 0.000 0.179 123 N C 1.301 176.946 175.510 0.226 0.000 1.016 123 N CA 0.795 54.063 53.050 0.364 0.000 0.876 123 N CB -0.080 38.621 38.487 0.357 0.000 0.979 123 N HN 0.081 nan 8.380 nan 0.000 0.432 124 S N 1.404 117.150 115.700 0.077 0.000 2.427 124 S HA -0.227 4.243 4.470 0.001 0.000 0.261 124 S C 1.872 176.419 174.600 -0.089 0.000 1.091 124 S CA 1.517 59.700 58.200 -0.029 0.000 1.251 124 S CB -0.274 62.858 63.200 -0.112 0.000 1.160 124 S HN 0.290 nan 8.310 nan 0.000 0.436 125 M N -0.071 119.395 119.600 -0.223 0.000 2.213 125 M HA 0.021 4.502 4.480 0.001 0.000 0.263 125 M C 1.861 177.885 176.300 -0.460 0.000 1.062 125 M CA 1.309 56.370 55.300 -0.398 0.000 1.105 125 M CB -1.552 30.696 32.600 -0.586 0.000 1.385 125 M HN 0.305 nan 8.290 nan 0.000 0.417 126 F N -0.312 119.579 119.950 -0.099 0.000 2.367 126 F HA 0.001 4.528 4.527 0.001 0.000 0.298 126 F C 2.267 178.054 175.800 -0.022 0.000 1.094 126 F CA 0.525 58.480 58.000 -0.074 0.000 1.409 126 F CB -0.656 38.295 39.000 -0.082 0.000 1.064 126 F HN 0.025 nan 8.300 nan 0.000 0.528 127 I N -0.763 119.886 120.570 0.131 0.000 2.286 127 I HA -0.212 3.958 4.170 0.001 0.000 0.245 127 I C 2.249 178.388 176.117 0.037 0.000 1.104 127 I CA 0.707 62.064 61.300 0.094 0.000 1.397 127 I CB -0.422 37.630 38.000 0.087 0.000 1.072 127 I HN -0.094 nan 8.210 nan 0.000 0.417 128 V N 0.840 120.747 119.914 -0.012 0.000 2.332 128 V HA -0.295 3.825 4.120 0.001 0.000 0.248 128 V C 2.496 178.567 176.094 -0.040 0.000 1.055 128 V CA 2.210 64.489 62.300 -0.037 0.000 1.038 128 V CB -0.591 31.184 31.823 -0.078 0.000 0.651 128 V HN 0.435 nan 8.190 nan 0.000 0.450 129 E N 0.774 120.942 120.200 -0.054 0.000 2.150 129 E HA -0.085 4.265 4.350 0.001 0.000 0.193 129 E C 2.183 178.777 176.600 -0.010 0.000 0.985 129 E CA 1.393 57.767 56.400 -0.043 0.000 0.814 129 E CB -0.649 29.020 29.700 -0.053 0.000 0.752 129 E HN 0.474 nan 8.360 nan 0.000 0.466 130 G N 0.648 109.459 108.800 0.018 0.000 2.418 130 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 130 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 130 G C 1.660 176.553 174.900 -0.011 0.000 1.158 130 G CA 0.915 46.026 45.100 0.017 0.000 0.771 130 G HN 0.315 nan 8.290 nan 0.000 0.545 131 I N 0.624 121.192 120.570 -0.003 0.000 2.202 131 I HA -0.132 4.038 4.170 0.001 0.000 0.242 131 I C 2.434 178.528 176.117 -0.037 0.000 1.091 131 I CA 1.539 62.833 61.300 -0.010 0.000 1.368 131 I CB -0.215 37.798 38.000 0.022 0.000 1.058 131 I HN 0.137 nan 8.210 nan 0.000 0.410 132 D N 0.985 121.363 120.400 -0.037 0.000 2.104 132 D HA -0.175 4.466 4.640 0.001 0.000 0.194 132 D C 2.277 178.529 176.300 -0.080 0.000 0.994 132 D CA 1.349 55.318 54.000 -0.052 0.000 0.830 132 D CB -0.042 40.730 40.800 -0.047 0.000 0.959 132 D HN 0.198 nan 8.370 nan 0.000 0.452 133 L N -0.045 121.136 121.223 -0.070 0.000 2.083 133 L HA -0.140 4.200 4.340 0.001 0.000 0.209 133 L C 2.567 179.363 176.870 -0.124 0.000 1.083 133 L CA 1.109 55.898 54.840 -0.084 0.000 0.752 133 L CB -0.600 41.430 42.059 -0.048 0.000 0.899 133 L HN 0.099 nan 8.230 nan 0.000 0.433 134 A N 0.297 123.046 122.820 -0.120 0.000 1.873 134 A HA -0.131 4.189 4.320 0.001 0.000 0.215 134 A C 2.237 179.695 177.584 -0.210 0.000 1.186 134 A CA 1.240 53.177 52.037 -0.167 0.000 0.616 134 A CB -0.661 18.233 19.000 -0.176 0.000 0.823 134 A HN 0.338 nan 8.150 nan 0.000 0.442 135 L N -0.945 120.174 121.223 -0.173 0.000 2.131 135 L HA -0.166 4.174 4.340 0.001 0.000 0.210 135 L C 2.783 179.529 176.870 -0.205 0.000 1.092 135 L CA 1.545 56.292 54.840 -0.155 0.000 0.759 135 L CB -0.487 41.529 42.059 -0.072 0.000 0.903 135 L HN 0.492 nan 8.230 nan 0.000 0.435 136 R N 0.666 121.012 120.500 -0.257 0.000 2.070 136 R HA -0.237 4.103 4.340 0.001 0.000 0.233 136 R C 2.214 178.067 176.300 -0.746 0.000 1.137 136 R CA 2.022 57.854 56.100 -0.447 0.000 0.945 136 R CB -0.204 29.867 30.300 -0.381 0.000 0.845 136 R HN 0.347 nan 8.270 nan 0.000 0.430 137 E N 0.352 120.247 120.200 -0.509 0.000 2.110 137 E HA -0.187 4.163 4.350 0.001 0.000 0.193 137 E C 2.126 178.596 176.600 -0.217 0.000 0.988 137 E CA 1.179 57.361 56.400 -0.362 0.000 0.804 137 E CB -0.038 29.561 29.700 -0.169 0.000 0.745 137 E HN 0.412 nan 8.360 nan 0.000 0.458 138 L N 0.178 121.278 121.223 -0.205 0.000 2.093 138 L HA -0.147 4.193 4.340 0.001 0.000 0.208 138 L C 2.842 179.672 176.870 -0.067 0.000 1.085 138 L CA 1.129 55.893 54.840 -0.127 0.000 0.755 138 L CB -0.398 41.566 42.059 -0.159 0.000 0.904 138 L HN 0.140 nan 8.230 nan 0.000 0.435 139 R N -0.519 119.911 120.500 -0.116 0.000 2.081 139 R HA -0.209 4.131 4.340 0.001 0.000 0.235 139 R C 2.339 178.705 176.300 0.109 0.000 1.131 139 R CA 1.600 57.683 56.100 -0.029 0.000 0.960 139 R CB -0.215 30.039 30.300 -0.077 0.000 0.856 139 R HN 0.200 nan 8.270 nan 0.000 0.436 140 Y N -0.302 119.993 120.300 -0.010 0.000 2.403 140 Y HA 0.018 4.568 4.550 0.001 0.000 0.291 140 Y C 1.961 177.857 175.900 -0.007 0.000 1.143 140 Y CA 0.526 58.621 58.100 -0.009 0.000 1.257 140 Y CB -0.545 37.907 38.460 -0.013 0.000 0.984 140 Y HN 0.207 nan 8.280 nan 0.000 0.550 141 A N -0.802 122.098 122.820 0.133 0.000 2.307 141 A HA 0.478 4.798 4.320 0.001 0.000 0.218 141 A C 1.941 179.560 177.584 0.058 0.000 1.228 141 A CA 0.582 52.664 52.037 0.074 0.000 0.857 141 A CB -0.901 18.122 19.000 0.038 0.000 0.897 141 A HN 0.506 nan 8.150 nan 0.000 0.495 142 G N -0.609 108.232 108.800 0.069 0.000 2.147 142 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 142 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 142 G C -0.024 174.906 174.900 0.050 0.000 1.005 142 G CA 0.419 45.553 45.100 0.056 0.000 0.713 142 G HN 0.507 nan 8.290 nan 0.000 0.515 143 I N 0.049 120.647 120.570 0.047 0.000 2.355 143 I HA 0.371 4.541 4.170 0.001 0.000 0.288 143 I C 0.843 176.997 176.117 0.061 0.000 0.999 143 I CA -0.444 60.890 61.300 0.058 0.000 1.163 143 I CB 1.742 39.779 38.000 0.060 0.000 1.316 143 I HN 0.115 nan 8.210 nan 0.000 0.454 144 Q N 3.414 123.257 119.800 0.072 0.000 2.093 144 Q HA 0.054 4.395 4.340 0.001 0.000 0.217 144 Q C -0.269 175.785 176.000 0.090 0.000 0.785 144 Q CA -0.038 55.809 55.803 0.072 0.000 1.038 144 Q CB 0.844 29.613 28.738 0.052 0.000 1.190 144 Q HN 0.713 nan 8.270 nan 0.000 0.468 145 D N -0.329 120.135 120.400 0.106 0.000 2.559 145 D HA 0.027 4.668 4.640 0.001 0.000 0.234 145 D C -0.388 175.977 176.300 0.109 0.000 1.226 145 D CA -0.420 53.634 54.000 0.091 0.000 0.830 145 D CB -0.404 40.431 40.800 0.057 0.000 1.028 145 D HN 0.004 nan 8.370 nan 0.000 0.492 146 F N 1.650 121.615 119.950 0.026 0.000 2.411 146 F HA 0.360 4.887 4.527 0.001 0.000 0.355 146 F C 0.163 175.998 175.800 0.058 0.000 1.117 146 F CA -0.764 57.252 58.000 0.027 0.000 1.139 146 F CB 1.050 40.056 39.000 0.010 0.000 1.120 146 F HN -0.287 nan 8.300 nan 0.000 0.493 147 K N 5.618 125.993 120.400 -0.041 0.000 2.270 147 K HA 0.699 5.019 4.320 0.001 0.000 0.255 147 K C -1.924 174.812 176.600 0.228 0.000 0.936 147 K CA -0.699 55.689 56.287 0.169 0.000 0.809 147 K CB 1.744 34.405 32.500 0.268 0.000 1.131 147 K HN 0.510 nan 8.250 nan 0.000 0.427 148 V N 3.884 123.967 119.914 0.282 0.000 2.604 148 V HA 0.413 4.534 4.120 0.001 0.000 0.305 148 V C -0.820 175.399 176.094 0.208 0.000 1.043 148 V CA -0.945 61.528 62.300 0.289 0.000 0.888 148 V CB 1.900 33.882 31.823 0.266 0.000 0.995 148 V HN 0.536 nan 8.190 nan 0.000 0.429 149 V N 5.196 125.245 119.914 0.225 0.000 2.409 149 V HA 0.526 4.646 4.120 0.001 0.000 0.291 149 V C -0.339 175.818 176.094 0.104 0.000 1.020 149 V CA -0.468 61.893 62.300 0.101 0.000 0.848 149 V CB 1.976 33.824 31.823 0.041 0.000 0.990 149 V HN 0.638 nan 8.190 nan 0.000 0.430 150 V N 6.669 126.619 119.914 0.060 0.000 2.581 150 V HA 0.769 4.889 4.120 0.001 0.000 0.303 150 V C -0.470 175.637 176.094 0.021 0.000 1.041 150 V CA -0.607 61.720 62.300 0.044 0.000 0.907 150 V CB 1.545 33.382 31.823 0.023 0.000 0.994 150 V HN 0.813 nan 8.190 nan 0.000 0.442 151 L N 1.697 122.924 121.223 0.007 0.000 2.710 151 L HA 0.801 5.141 4.340 0.001 0.000 0.260 151 L C -0.653 176.125 176.870 -0.152 0.000 0.993 151 L CA -0.539 54.289 54.840 -0.020 0.000 0.877 151 L CB 2.028 44.180 42.059 0.154 0.000 1.461 151 L HN 0.325 nan 8.230 nan 0.000 0.413 152 S N 0.528 116.000 115.700 -0.381 0.000 2.474 152 S HA 0.345 4.815 4.470 0.001 0.000 0.321 152 S C 0.438 174.551 174.600 -0.811 0.000 1.080 152 S CA -0.361 57.278 58.200 -0.936 0.000 1.106 152 S CB 0.496 62.672 63.200 -1.707 0.000 0.984 152 S HN 0.823 nan 8.310 nan 0.000 0.464 153 Y N 2.202 122.244 120.300 -0.430 0.000 2.228 153 Y HA -0.241 4.309 4.550 0.001 0.000 0.285 153 Y C 1.597 177.487 175.900 -0.016 0.000 1.178 153 Y CA 1.620 59.645 58.100 -0.125 0.000 1.202 153 Y CB -0.917 37.535 38.460 -0.014 0.000 0.974 153 Y HN 0.841 nan 8.280 nan 0.000 0.527 154 W N 1.057 122.019 121.300 -0.564 0.000 2.595 154 W HA 0.083 4.743 4.660 0.000 0.000 0.257 154 W C 0.996 177.187 176.519 -0.546 0.000 1.267 154 W CA 0.520 57.422 57.345 -0.739 0.000 1.300 154 W CB -0.805 27.557 29.460 -1.831 0.000 1.120 154 W HN -0.046 nan 8.180 nan 0.000 0.618 155 D N 0.642 120.759 120.400 -0.471 0.000 2.350 155 D HA -0.121 4.519 4.640 0.001 0.000 0.216 155 D C 1.040 177.316 176.300 -0.039 0.000 0.968 155 D CA 0.961 54.861 54.000 -0.167 0.000 0.894 155 D CB -0.465 40.154 40.800 -0.303 0.000 0.909 155 D HN 0.254 nan 8.370 nan 0.000 0.520 156 F N 0.157 120.126 119.950 0.031 0.000 2.797 156 F HA 0.036 4.563 4.527 0.001 0.000 0.302 156 F C 1.107 177.019 175.800 0.186 0.000 1.130 156 F CA 0.108 58.170 58.000 0.103 0.000 1.387 156 F CB 0.463 39.516 39.000 0.088 0.000 1.107 156 F HN -0.293 nan 8.300 nan 0.000 0.577 157 V N 2.518 122.684 119.914 0.419 0.000 2.184 157 V HA 0.091 4.211 4.120 0.001 0.000 0.262 157 V C 0.809 177.123 176.094 0.367 0.000 1.209 157 V CA -0.161 62.397 62.300 0.430 0.000 1.070 157 V CB -0.224 31.981 31.823 0.636 0.000 1.244 157 V HN 0.320 nan 8.190 nan 0.000 0.477 158 K N 0.256 120.802 120.400 0.245 0.000 2.412 158 K HA 0.192 4.512 4.320 0.001 0.000 0.202 158 K C 0.314 176.991 176.600 0.129 0.000 1.102 158 K CA -0.422 55.976 56.287 0.184 0.000 1.027 158 K CB 0.702 33.282 32.500 0.133 0.000 0.931 158 K HN 0.473 nan 8.250 nan 0.000 0.557 159 D N 3.187 123.663 120.400 0.127 0.000 2.401 159 D HA 0.067 4.708 4.640 0.001 0.000 0.254 159 D C -1.686 174.665 176.300 0.085 0.000 1.192 159 D CA -1.878 52.179 54.000 0.096 0.000 0.885 159 D CB 1.591 42.447 40.800 0.094 0.000 1.147 159 D HN -0.114 nan 8.370 nan 0.000 0.478 160 P HA -0.148 nan 4.420 nan 0.000 0.218 160 P C 0.879 178.215 177.300 0.061 0.000 1.148 160 P CA 1.584 64.720 63.100 0.061 0.000 0.822 160 P CB 0.122 31.853 31.700 0.051 0.000 0.784 161 A N -0.684 122.171 122.820 0.058 0.000 1.902 161 A HA -0.160 4.161 4.320 0.001 0.000 0.217 161 A C 2.258 179.878 177.584 0.059 0.000 1.181 161 A CA 1.876 53.945 52.037 0.052 0.000 0.623 161 A CB -1.655 17.373 19.000 0.046 0.000 0.818 161 A HN 0.054 nan 8.150 nan 0.000 0.443 162 V N 0.524 120.482 119.914 0.073 0.000 2.453 162 V HA -0.185 3.935 4.120 0.001 0.000 0.247 162 V C 2.370 178.522 176.094 0.095 0.000 1.048 162 V CA 1.399 63.750 62.300 0.085 0.000 1.049 162 V CB -0.674 31.218 31.823 0.116 0.000 0.672 162 V HN 0.490 nan 8.190 nan 0.000 0.457 163 I N 0.118 120.745 120.570 0.094 0.000 2.202 163 I HA -0.203 3.967 4.170 0.001 0.000 0.242 163 I C 2.559 178.762 176.117 0.143 0.000 1.091 163 I CA 1.598 62.961 61.300 0.105 0.000 1.368 163 I CB -1.296 36.714 38.000 0.016 0.000 1.058 163 I HN 0.357 nan 8.210 nan 0.000 0.410 164 Q N 1.247 121.106 119.800 0.098 0.000 2.096 164 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 164 Q C 2.264 178.305 176.000 0.068 0.000 0.982 164 Q CA 1.985 57.841 55.803 0.088 0.000 0.850 164 Q CB -0.358 28.417 28.738 0.061 0.000 0.901 164 Q HN 0.532 nan 8.270 nan 0.000 0.422 165 Q N -1.086 118.744 119.800 0.050 0.000 2.224 165 Q HA -0.064 4.277 4.340 0.001 0.000 0.203 165 Q C 1.600 177.588 176.000 -0.019 0.000 0.970 165 Q CA 1.071 56.885 55.803 0.018 0.000 0.865 165 Q CB 0.100 28.850 28.738 0.019 0.000 0.922 165 Q HN 0.482 nan 8.270 nan 0.000 0.445 166 L N -1.305 119.907 121.223 -0.018 0.000 2.253 166 L HA 0.056 4.396 4.340 0.001 0.000 0.205 166 L C 0.068 176.690 176.870 -0.413 0.000 1.078 166 L CA 0.276 54.995 54.840 -0.201 0.000 0.805 166 L CB 0.416 42.377 42.059 -0.164 0.000 0.963 166 L HN 0.169 nan 8.230 nan 0.000 0.459 167 Y N -1.150 119.148 120.300 -0.003 0.000 2.658 167 Y HA 0.291 4.841 4.550 0.001 0.000 0.362 167 Y C -1.858 174.062 175.900 0.033 0.000 1.017 167 Y CA -2.099 56.019 58.100 0.030 0.000 1.134 167 Y CB 0.176 38.678 38.460 0.069 0.000 1.144 167 Y HN -0.090 nan 8.280 nan 0.000 0.655 168 P HA -0.219 nan 4.420 nan 0.000 0.212 168 P C 1.690 179.043 177.300 0.088 0.000 1.178 168 P CA 2.761 65.907 63.100 0.076 0.000 0.915 168 P CB 0.306 32.027 31.700 0.035 0.000 0.788 169 E N 0.145 120.395 120.200 0.083 0.000 2.526 169 E HA 0.222 4.573 4.350 0.001 0.000 0.205 169 E C 0.925 177.579 176.600 0.089 0.000 1.104 169 E CA 0.811 57.253 56.400 0.071 0.000 0.899 169 E CB -1.638 28.096 29.700 0.056 0.000 0.838 169 E HN 0.467 nan 8.360 nan 0.000 0.564 170 G N -1.365 107.516 108.800 0.136 0.000 2.784 170 G HA2 0.132 4.092 3.960 0.001 0.000 0.686 170 G HA3 0.132 4.092 3.960 0.001 0.000 0.686 170 G C -0.505 174.498 174.900 0.171 0.000 1.156 170 G CA -0.337 44.838 45.100 0.125 0.000 0.757 170 G HN 0.753 nan 8.290 nan 0.000 0.642 171 F N 1.090 120.957 119.950 -0.138 0.000 2.321 171 F HA 0.885 5.413 4.527 0.000 0.000 0.318 171 F C 1.254 176.849 175.800 -0.342 0.000 1.129 171 F CA -0.881 56.849 58.000 -0.449 0.000 1.074 171 F CB 1.058 39.688 39.000 -0.617 0.000 1.432 171 F HN 0.399 nan 8.300 nan 0.000 0.502 172 L N -0.013 120.369 121.223 -1.401 0.000 2.481 172 L HA 0.421 4.761 4.340 0.001 0.000 0.253 172 L C -0.091 176.029 176.870 -1.250 0.000 1.071 172 L CA 0.260 54.506 54.840 -0.990 0.000 1.189 172 L CB 0.844 42.580 42.059 -0.538 0.000 2.356 172 L HN 0.821 nan 8.230 nan 0.000 0.545 173 G N -1.472 106.197 108.800 -1.885 0.000 2.249 173 G HA2 -0.006 3.954 3.960 0.001 0.000 0.252 173 G HA3 -0.006 3.954 3.960 0.001 0.000 0.252 173 G C -0.726 173.769 174.900 -0.675 0.000 1.697 173 G CA -0.678 43.705 45.100 -1.194 0.000 0.916 173 G HN 0.186 nan 8.290 nan 0.000 0.725 174 W N 0.607 121.777 121.300 -0.217 0.000 2.303 174 W HA -0.201 4.460 4.660 0.001 0.000 0.287 174 W C 2.364 178.554 176.519 -0.549 0.000 1.213 174 W CA 1.310 58.443 57.345 -0.353 0.000 1.203 174 W CB 0.072 29.314 29.460 -0.364 0.000 1.136 174 W HN 0.808 nan 8.180 nan 0.000 0.547 175 D N 0.062 120.309 120.400 -0.255 0.000 2.219 175 D HA -0.178 4.463 4.640 0.001 0.000 0.205 175 D C 1.634 177.798 176.300 -0.226 0.000 0.970 175 D CA 1.176 54.962 54.000 -0.357 0.000 0.851 175 D CB -0.858 39.860 40.800 -0.138 0.000 0.943 175 D HN 0.361 nan 8.370 nan 0.000 0.488 176 I N -0.364 120.110 120.570 -0.160 0.000 3.976 176 I HA 0.057 4.228 4.170 0.001 0.000 0.337 176 I C 1.181 177.297 176.117 -0.002 0.000 1.359 176 I CA 0.061 61.330 61.300 -0.051 0.000 1.098 176 I CB 0.250 38.200 38.000 -0.084 0.000 1.027 176 I HN -0.225 nan 8.210 nan 0.000 0.394 177 E N 0.321 120.511 120.200 -0.017 0.000 2.489 177 E HA -0.118 4.232 4.350 0.001 0.000 0.193 177 E C 0.466 177.140 176.600 0.123 0.000 1.057 177 E CA 0.003 56.467 56.400 0.106 0.000 0.866 177 E CB -0.377 29.442 29.700 0.198 0.000 0.916 177 E HN 0.464 nan 8.360 nan 0.000 0.500 178 H N -0.308 118.751 119.070 -0.020 0.000 3.145 178 H HA 0.206 4.763 4.556 0.001 0.000 0.288 178 H C 1.210 176.592 175.328 0.090 0.000 0.969 178 H CA 1.395 57.437 56.048 -0.009 0.000 1.444 178 H CB -0.044 29.662 29.762 -0.093 0.000 1.500 178 H HN 0.280 nan 8.280 nan 0.000 0.552 179 G N 3.247 111.870 108.800 -0.295 0.000 2.203 179 G HA2 -0.251 3.709 3.960 0.001 0.000 0.263 179 G HA3 -0.251 3.709 3.960 0.001 0.000 0.263 179 G C 0.741 175.744 174.900 0.172 0.000 1.012 179 G CA 0.616 45.674 45.100 -0.070 0.000 0.749 179 G HN 1.032 nan 8.290 nan 0.000 0.512 180 G N -1.406 107.502 108.800 0.180 0.000 2.574 180 G HA2 0.517 4.477 3.960 0.001 0.000 0.248 180 G HA3 0.517 4.477 3.960 0.001 0.000 0.248 180 G C 1.315 176.350 174.900 0.225 0.000 1.422 180 G CA 0.437 45.656 45.100 0.199 0.000 1.051 180 G HN 0.643 nan 8.290 nan 0.000 0.560 181 V N -0.435 119.604 119.914 0.209 0.000 2.324 181 V HA -0.176 3.944 4.120 0.001 0.000 0.250 181 V C 2.296 178.492 176.094 0.169 0.000 1.060 181 V CA 2.204 64.574 62.300 0.116 0.000 1.042 181 V CB -0.827 30.977 31.823 -0.033 0.000 0.650 181 V HN 0.522 nan 8.190 nan 0.000 0.450 182 F N 1.051 121.131 119.950 0.218 0.000 2.026 182 F HA -0.208 4.319 4.527 0.000 0.000 0.296 182 F C 2.561 178.503 175.800 0.237 0.000 1.133 182 F CA 2.360 60.530 58.000 0.284 0.000 1.188 182 F CB -0.271 39.036 39.000 0.511 0.000 0.968 182 F HN 0.154 nan 8.300 nan 0.000 0.476 183 E N -0.960 119.539 120.200 0.499 0.000 2.150 183 E HA -0.158 4.193 4.350 0.001 0.000 0.193 183 E C 2.069 178.763 176.600 0.156 0.000 0.985 183 E CA 1.577 58.179 56.400 0.336 0.000 0.814 183 E CB -0.259 29.636 29.700 0.325 0.000 0.752 183 E HN 0.419 nan 8.360 nan 0.000 0.466 184 T N 0.476 115.128 114.554 0.163 0.000 2.821 184 T HA -0.095 4.255 4.350 0.001 0.000 0.267 184 T C 2.116 176.852 174.700 0.059 0.000 1.046 184 T CA 1.176 63.358 62.100 0.136 0.000 1.139 184 T CB -0.088 68.912 68.868 0.220 0.000 0.871 184 T HN 0.041 nan 8.240 nan 0.000 0.454 185 S N 1.352 117.057 115.700 0.009 0.000 2.383 185 S HA 0.063 4.534 4.470 0.001 0.000 0.227 185 S C 2.022 176.580 174.600 -0.071 0.000 1.026 185 S CA 0.755 58.924 58.200 -0.053 0.000 0.981 185 S CB -0.422 62.710 63.200 -0.112 0.000 0.818 185 S HN 0.333 nan 8.310 nan 0.000 0.472 186 L N 0.856 122.025 121.223 -0.090 0.000 2.046 186 L HA -0.101 4.239 4.340 0.001 0.000 0.208 186 L C 2.600 179.459 176.870 -0.018 0.000 1.077 186 L CA 0.919 55.711 54.840 -0.081 0.000 0.747 186 L CB -0.436 41.576 42.059 -0.077 0.000 0.896 186 L HN 0.314 nan 8.230 nan 0.000 0.432 187 M N -0.612 119.005 119.600 0.028 0.000 2.159 187 M HA -0.204 4.276 4.480 0.001 0.000 0.263 187 M C 2.360 178.686 176.300 0.042 0.000 1.063 187 M CA 1.758 57.101 55.300 0.071 0.000 1.110 187 M CB -0.926 31.709 32.600 0.058 0.000 1.374 187 M HN 0.266 nan 8.290 nan 0.000 0.411 188 L N -0.509 120.724 121.223 0.016 0.000 2.083 188 L HA -0.170 4.171 4.340 0.001 0.000 0.209 188 L C 2.619 179.471 176.870 -0.029 0.000 1.083 188 L CA 1.191 56.032 54.840 0.002 0.000 0.752 188 L CB -0.770 41.288 42.059 -0.002 0.000 0.899 188 L HN 0.265 nan 8.230 nan 0.000 0.433 189 A N -0.668 122.122 122.820 -0.050 0.000 1.970 189 A HA 0.014 4.334 4.320 0.001 0.000 0.216 189 A C 2.131 179.642 177.584 -0.122 0.000 1.170 189 A CA 0.947 52.938 52.037 -0.077 0.000 0.645 189 A CB -0.168 18.784 19.000 -0.080 0.000 0.816 189 A HN 0.344 nan 8.150 nan 0.000 0.447 190 L N -3.239 117.897 121.223 -0.146 0.000 2.349 190 L HA 0.158 4.498 4.340 0.001 0.000 0.200 190 L C 0.220 176.741 176.870 -0.582 0.000 1.064 190 L CA 0.543 55.180 54.840 -0.339 0.000 0.821 190 L CB 0.190 42.075 42.059 -0.290 0.000 1.027 190 L HN 0.374 nan 8.230 nan 0.000 0.476 191 Y N 0.015 120.295 120.300 -0.035 0.000 2.495 191 Y HA 0.257 4.808 4.550 0.001 0.000 0.362 191 Y C -1.667 174.216 175.900 -0.027 0.000 0.956 191 Y CA -2.266 55.815 58.100 -0.032 0.000 1.127 191 Y CB 0.030 38.466 38.460 -0.041 0.000 1.173 191 Y HN -0.040 nan 8.280 nan 0.000 0.639 192 P HA -0.208 nan 4.420 nan 0.000 0.217 192 P C 0.591 177.918 177.300 0.046 0.000 1.148 192 P CA 1.679 64.798 63.100 0.032 0.000 0.828 192 P CB 0.598 32.297 31.700 -0.001 0.000 0.783 193 D N -0.454 119.982 120.400 0.059 0.000 2.317 193 D HA 0.030 4.671 4.640 0.001 0.000 0.211 193 D C 1.707 178.035 176.300 0.047 0.000 0.966 193 D CA 0.637 54.667 54.000 0.049 0.000 0.876 193 D CB 0.098 40.928 40.800 0.049 0.000 0.927 193 D HN 0.307 nan 8.370 nan 0.000 0.519 194 L N 0.751 122.012 121.223 0.063 0.000 2.628 194 L HA 0.166 4.507 4.340 0.001 0.000 0.229 194 L C 0.317 177.191 176.870 0.008 0.000 1.137 194 L CA -0.109 54.744 54.840 0.022 0.000 0.909 194 L CB 1.030 43.085 42.059 -0.007 0.000 1.137 194 L HN -0.201 nan 8.230 nan 0.000 0.470 195 V N -0.633 119.300 119.914 0.033 0.000 2.623 195 V HA 0.417 4.538 4.120 0.001 0.000 0.304 195 V C -1.536 174.598 176.094 0.067 0.000 1.054 195 V CA -0.481 61.843 62.300 0.042 0.000 0.882 195 V CB 2.352 34.209 31.823 0.057 0.000 1.002 195 V HN 0.011 nan 8.190 nan 0.000 0.424 196 D N 6.120 126.576 120.400 0.093 0.000 2.460 196 D HA 0.221 4.861 4.640 0.001 0.000 0.268 196 D C 0.910 177.287 176.300 0.128 0.000 1.153 196 D CA -0.219 53.837 54.000 0.092 0.000 0.929 196 D CB 1.752 42.600 40.800 0.080 0.000 1.015 196 D HN 0.464 nan 8.370 nan 0.000 0.502 197 L N 2.063 123.347 121.223 0.102 0.000 2.189 197 L HA -0.196 4.145 4.340 0.001 0.000 0.214 197 L C 1.794 178.680 176.870 0.026 0.000 1.097 197 L CA 1.729 56.607 54.840 0.064 0.000 0.764 197 L CB -0.189 41.887 42.059 0.028 0.000 0.900 197 L HN 0.306 nan 8.230 nan 0.000 0.436 198 D N -1.347 119.076 120.400 0.039 0.000 2.351 198 D HA -0.234 4.407 4.640 0.001 0.000 0.216 198 D C 1.744 178.072 176.300 0.046 0.000 0.968 198 D CA 0.796 54.814 54.000 0.030 0.000 0.899 198 D CB -0.263 40.555 40.800 0.030 0.000 0.907 198 D HN 0.415 nan 8.370 nan 0.000 0.514 199 R N 0.353 120.902 120.500 0.082 0.000 2.334 199 R HA 0.184 4.524 4.340 0.001 0.000 0.216 199 R C 0.335 176.708 176.300 0.122 0.000 0.905 199 R CA -0.230 55.947 56.100 0.127 0.000 1.064 199 R CB 0.747 31.153 30.300 0.175 0.000 1.046 199 R HN 0.006 nan 8.270 nan 0.000 0.508 200 V N 1.773 121.688 119.914 0.002 0.000 2.763 200 V HA -0.024 4.097 4.120 0.001 0.000 0.306 200 V C 0.425 176.474 176.094 -0.075 0.000 1.059 200 V CA 0.224 62.431 62.300 -0.155 0.000 1.138 200 V CB 1.438 33.063 31.823 -0.329 0.000 0.940 200 V HN -0.099 nan 8.190 nan 0.000 0.489 201 V N 3.582 123.442 119.914 -0.090 0.000 2.347 201 V HA 0.220 4.341 4.120 0.001 0.000 0.280 201 V C 0.081 176.105 176.094 -0.118 0.000 1.021 201 V CA -0.439 61.842 62.300 -0.032 0.000 0.847 201 V CB 1.473 33.309 31.823 0.021 0.000 0.990 201 V HN 0.949 nan 8.190 nan 0.000 0.444 202 D N 4.010 124.351 120.400 -0.098 0.000 2.558 202 D HA 0.223 4.864 4.640 0.001 0.000 0.221 202 D C 0.195 176.430 176.300 -0.108 0.000 1.143 202 D CA -0.228 53.680 54.000 -0.154 0.000 1.010 202 D CB -0.152 40.592 40.800 -0.093 0.000 1.068 202 D HN 0.802 nan 8.370 nan 0.000 0.511 203 H N 0.237 119.285 119.070 -0.036 0.000 2.525 203 H HA 0.668 5.224 4.556 0.001 0.000 0.340 203 H C -2.440 172.869 175.328 -0.031 0.000 1.168 203 H CA -2.274 53.755 56.048 -0.031 0.000 1.247 203 H CB -0.058 29.684 29.762 -0.033 0.000 1.568 203 H HN 0.002 nan 8.280 nan 0.000 0.536 204 P HA 0.182 nan 4.420 nan 0.000 0.274 204 P C -2.566 174.829 177.300 0.158 0.000 1.237 204 P CA -1.333 61.818 63.100 0.086 0.000 0.793 204 P CB 0.054 31.774 31.700 0.034 0.000 0.977 205 P HA 0.025 nan 4.420 nan 0.000 0.266 205 P C -0.269 177.013 177.300 -0.029 0.000 1.193 205 P CA 0.484 63.606 63.100 0.037 0.000 0.770 205 P CB 0.083 31.771 31.700 -0.020 0.000 0.836 206 A N 2.539 125.317 122.820 -0.071 0.000 2.371 206 A HA 0.543 4.863 4.320 0.001 0.000 0.257 206 A C 0.247 177.580 177.584 -0.418 0.000 1.089 206 A CA 0.103 51.959 52.037 -0.301 0.000 0.794 206 A CB -0.161 18.631 19.000 -0.346 0.000 1.029 206 A HN 0.582 nan 8.150 nan 0.000 0.488 207 T N -0.374 113.823 114.554 -0.595 0.000 2.848 207 T HA 0.739 5.089 4.350 0.001 0.000 0.285 207 T C -0.714 173.595 174.700 -0.652 0.000 0.995 207 T CA -0.388 61.441 62.100 -0.452 0.000 0.970 207 T CB 0.603 69.326 68.868 -0.242 0.000 0.976 207 T HN 0.332 nan 8.240 nan 0.000 0.441 208 F N 1.875 121.753 119.950 -0.120 0.000 2.593 208 F HA 0.702 5.229 4.527 0.000 0.000 0.320 208 F C -1.876 173.794 175.800 -0.218 0.000 1.060 208 F CA -2.121 55.776 58.000 -0.172 0.000 0.940 208 F CB 1.284 40.178 39.000 -0.176 0.000 1.268 208 F HN 0.474 nan 8.300 nan 0.000 0.475 209 P HA 0.211 nan 4.420 nan 0.000 0.277 209 P C -2.486 174.635 177.300 -0.297 0.000 1.271 209 P CA -1.340 61.580 63.100 -0.300 0.000 0.795 209 P CB 0.266 31.583 31.700 -0.638 0.000 1.101 210 P HA 0.095 nan 4.420 nan 0.000 0.254 210 P C -0.928 176.417 177.300 0.074 0.000 1.631 210 P CA 0.259 63.350 63.100 -0.016 0.000 0.861 210 P CB -0.868 30.869 31.700 0.061 0.000 1.663 211 Y N -3.306 117.004 120.300 0.016 0.000 2.689 211 Y HA 0.639 5.190 4.550 0.001 0.000 0.333 211 Y C -1.316 174.561 175.900 -0.038 0.000 1.208 211 Y CA -1.568 56.534 58.100 0.003 0.000 1.055 211 Y CB 0.447 38.913 38.460 0.011 0.000 1.304 211 Y HN -0.291 nan 8.280 nan 0.000 0.455 212 D N 0.886 121.398 120.400 0.186 0.000 2.252 212 D HA 0.619 5.259 4.640 0.001 0.000 0.245 212 D C -1.296 174.970 176.300 -0.058 0.000 1.009 212 D CA -0.411 53.562 54.000 -0.044 0.000 0.870 212 D CB 2.998 43.750 40.800 -0.080 0.000 1.251 212 D HN 0.447 nan 8.370 nan 0.000 0.460 213 V N 2.677 122.391 119.914 -0.333 0.000 2.555 213 V HA 0.509 4.629 4.120 0.001 0.000 0.302 213 V C -0.865 174.858 176.094 -0.618 0.000 1.038 213 V CA -0.612 61.534 62.300 -0.257 0.000 0.887 213 V CB 1.458 33.245 31.823 -0.060 0.000 0.991 213 V HN 0.379 nan 8.190 nan 0.000 0.434 214 F N 2.869 122.845 119.950 0.045 0.000 2.569 214 F HA 0.668 5.195 4.527 0.001 0.000 0.312 214 F C -1.866 173.946 175.800 0.019 0.000 1.109 214 F CA -1.993 56.025 58.000 0.029 0.000 0.919 214 F CB 1.129 40.152 39.000 0.038 0.000 1.211 214 F HN 0.359 nan 8.300 nan 0.000 0.446 215 P HA 0.217 nan 4.420 nan 0.000 0.268 215 P C -0.769 176.550 177.300 0.032 0.000 1.208 215 P CA -0.480 62.711 63.100 0.151 0.000 0.777 215 P CB 0.406 32.152 31.700 0.076 0.000 0.875 216 V N 1.911 121.834 119.914 0.015 0.000 2.720 216 V HA -0.075 4.045 4.120 0.001 0.000 0.307 216 V C 0.617 176.593 176.094 -0.196 0.000 1.071 216 V CA 0.473 62.692 62.300 -0.136 0.000 1.199 216 V CB 0.080 31.844 31.823 -0.098 0.000 0.900 216 V HN 0.608 nan 8.190 nan 0.000 0.494 217 D N 6.306 126.586 120.400 -0.200 0.000 2.428 217 D HA 0.329 4.969 4.640 0.001 0.000 0.221 217 D C -1.528 174.631 176.300 -0.235 0.000 1.123 217 D CA -2.273 51.624 54.000 -0.171 0.000 0.869 217 D CB 1.824 42.570 40.800 -0.090 0.000 1.032 217 D HN 0.179 nan 8.370 nan 0.000 0.506 218 P HA -0.188 nan 4.420 nan 0.000 0.216 218 P C 1.014 178.251 177.300 -0.105 0.000 1.154 218 P CA 1.590 64.470 63.100 -0.367 0.000 0.865 218 P CB 0.177 31.705 31.700 -0.286 0.000 0.789 219 A N -0.426 122.347 122.820 -0.077 0.000 2.186 219 A HA -0.184 4.137 4.320 0.001 0.000 0.219 219 A C 1.928 179.507 177.584 -0.008 0.000 1.159 219 A CA 1.228 53.246 52.037 -0.032 0.000 0.680 219 A CB -0.901 18.079 19.000 -0.033 0.000 0.787 219 A HN 0.202 nan 8.150 nan 0.000 0.467 220 R N -0.756 119.752 120.500 0.014 0.000 2.317 220 R HA 0.093 4.433 4.340 0.001 0.000 0.208 220 R C -0.436 175.970 176.300 0.177 0.000 0.914 220 R CA 0.336 56.480 56.100 0.075 0.000 1.060 220 R CB 0.119 30.488 30.300 0.116 0.000 1.015 220 R HN 0.277 nan 8.270 nan 0.000 0.498 221 T N 2.323 116.979 114.554 0.170 0.000 2.807 221 T HA 0.311 4.661 4.350 0.001 0.000 0.279 221 T C -2.527 172.252 174.700 0.133 0.000 0.993 221 T CA -1.688 60.562 62.100 0.250 0.000 0.970 221 T CB 2.243 71.370 68.868 0.431 0.000 0.950 221 T HN -0.178 nan 8.240 nan 0.000 0.441 222 P HA 0.100 nan 4.420 nan 0.000 0.264 222 P C 0.600 177.921 177.300 0.035 0.000 1.183 222 P CA -0.039 62.977 63.100 -0.139 0.000 0.763 222 P CB 0.405 31.814 31.700 -0.485 0.000 0.807 223 A N 6.091 128.929 122.820 0.031 0.000 1.958 223 A HA -0.171 4.150 4.320 0.001 0.000 0.221 223 A C -0.346 177.364 177.584 0.210 0.000 1.178 223 A CA 1.871 53.987 52.037 0.132 0.000 0.642 223 A CB -2.395 16.662 19.000 0.095 0.000 0.816 223 A HN 0.525 nan 8.150 nan 0.000 0.453 224 P HA 0.078 nan 4.420 nan 0.000 0.220 224 P C 1.095 178.420 177.300 0.042 0.000 1.148 224 P CA 1.744 64.750 63.100 -0.156 0.000 0.803 224 P CB -0.047 31.481 31.700 -0.286 0.000 0.782 225 G N -2.080 106.767 108.800 0.080 0.000 2.201 225 G HA2 -0.184 3.777 3.960 0.001 0.000 0.212 225 G HA3 -0.184 3.777 3.960 0.001 0.000 0.212 225 G C 0.377 175.257 174.900 -0.033 0.000 0.994 225 G CA 0.177 45.152 45.100 -0.208 0.000 0.644 225 G HN 0.527 nan 8.290 nan 0.000 0.508 226 T N -0.518 114.097 114.554 0.102 0.000 2.922 226 T HA 0.712 5.062 4.350 0.001 0.000 0.285 226 T C 1.380 176.231 174.700 0.252 0.000 1.005 226 T CA -0.407 61.822 62.100 0.215 0.000 1.061 226 T CB 1.894 70.928 68.868 0.277 0.000 1.007 226 T HN 0.233 nan 8.240 nan 0.000 0.502 227 L N 1.023 122.400 121.223 0.257 0.000 2.616 227 L HA 0.274 4.615 4.340 0.001 0.000 0.229 227 L C 0.920 177.951 176.870 0.269 0.000 1.110 227 L CA -0.181 54.797 54.840 0.231 0.000 0.884 227 L CB -0.056 42.126 42.059 0.204 0.000 1.115 227 L HN 0.968 nan 8.230 nan 0.000 0.481 228 S N -2.393 113.469 115.700 0.269 0.000 2.552 228 S HA 0.273 4.743 4.470 0.001 0.000 0.272 228 S C -0.645 173.899 174.600 -0.094 0.000 1.150 228 S CA -0.694 57.572 58.200 0.110 0.000 0.849 228 S CB 1.786 65.041 63.200 0.093 0.000 1.113 228 S HN -0.062 nan 8.310 nan 0.000 0.458 229 S N 0.523 116.059 115.700 -0.274 0.000 2.549 229 S HA 0.537 5.007 4.470 0.001 0.000 0.279 229 S C 0.967 175.486 174.600 -0.135 0.000 1.321 229 S CA 0.023 58.040 58.200 -0.306 0.000 1.054 229 S CB 0.439 63.456 63.200 -0.306 0.000 0.899 229 S HN 1.541 nan 8.310 nan 0.000 0.497 230 A N 4.480 127.193 122.820 -0.178 0.000 2.430 230 A HA 0.264 4.584 4.320 0.001 0.000 0.243 230 A C 1.739 179.240 177.584 -0.137 0.000 1.254 230 A CA -0.067 51.902 52.037 -0.113 0.000 0.914 230 A CB -0.251 18.689 19.000 -0.099 0.000 0.998 230 A HN 0.940 nan 8.150 nan 0.000 0.515 231 K N 0.762 121.070 120.400 -0.155 0.000 2.173 231 K HA -0.192 4.128 4.320 0.001 0.000 0.207 231 K C 1.397 177.949 176.600 -0.081 0.000 1.046 231 K CA 1.958 58.173 56.287 -0.119 0.000 0.929 231 K CB -0.194 32.242 32.500 -0.106 0.000 0.720 231 K HN 0.531 nan 8.250 nan 0.000 0.453 232 T N -2.008 112.502 114.554 -0.074 0.000 3.278 232 T HA 0.422 4.773 4.350 0.001 0.000 0.251 232 T C 0.158 174.810 174.700 -0.080 0.000 1.039 232 T CA -0.265 61.794 62.100 -0.069 0.000 0.935 232 T CB 0.374 69.201 68.868 -0.067 0.000 1.034 232 T HN 0.236 nan 8.240 nan 0.000 0.575 233 A N 1.592 124.372 122.820 -0.066 0.000 2.322 233 A HA 0.748 5.069 4.320 0.001 0.000 0.269 233 A C 0.479 178.033 177.584 -0.049 0.000 1.094 233 A CA -0.496 51.507 52.037 -0.057 0.000 0.807 233 A CB 0.569 19.559 19.000 -0.016 0.000 1.047 233 A HN 0.938 nan 8.150 nan 0.000 0.487 234 S N 0.440 116.107 115.700 -0.055 0.000 2.565 234 S HA 0.463 4.933 4.470 0.001 0.000 0.269 234 S C 0.474 175.045 174.600 -0.049 0.000 1.153 234 S CA -0.408 57.764 58.200 -0.046 0.000 0.835 234 S CB 1.329 64.499 63.200 -0.050 0.000 1.122 234 S HN 0.882 nan 8.310 nan 0.000 0.462 235 R N 0.490 120.966 120.500 -0.040 0.000 2.096 235 R HA -0.109 4.231 4.340 0.001 0.000 0.235 235 R C 1.193 177.462 176.300 -0.052 0.000 1.127 235 R CA 2.073 58.147 56.100 -0.044 0.000 0.968 235 R CB -0.393 29.885 30.300 -0.037 0.000 0.861 235 R HN 0.763 nan 8.270 nan 0.000 0.440 236 E N 0.585 120.757 120.200 -0.048 0.000 2.077 236 E HA -0.136 4.214 4.350 0.001 0.000 0.193 236 E C 1.846 178.412 176.600 -0.056 0.000 0.989 236 E CA 1.476 57.848 56.400 -0.046 0.000 0.800 236 E CB 0.030 29.706 29.700 -0.039 0.000 0.746 236 E HN 0.329 nan 8.360 nan 0.000 0.452 237 K N -0.282 120.076 120.400 -0.070 0.000 2.057 237 K HA -0.056 4.264 4.320 0.001 0.000 0.207 237 K C 2.214 178.750 176.600 -0.106 0.000 1.049 237 K CA 1.161 57.394 56.287 -0.090 0.000 0.931 237 K CB -0.372 32.056 32.500 -0.119 0.000 0.714 237 K HN 0.231 nan 8.250 nan 0.000 0.440 238 G N 1.640 110.377 108.800 -0.106 0.000 2.422 238 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 238 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 238 G C 1.162 176.001 174.900 -0.101 0.000 1.146 238 G CA 0.714 45.740 45.100 -0.123 0.000 0.769 238 G HN 0.348 nan 8.290 nan 0.000 0.547 239 E N -0.350 119.805 120.200 -0.075 0.000 2.150 239 E HA -0.047 4.304 4.350 0.001 0.000 0.193 239 E C 2.324 178.897 176.600 -0.045 0.000 0.985 239 E CA 0.457 56.821 56.400 -0.060 0.000 0.814 239 E CB -0.089 29.581 29.700 -0.050 0.000 0.752 239 E HN 0.376 nan 8.360 nan 0.000 0.466 240 L N 1.118 122.316 121.223 -0.043 0.000 2.044 240 L HA -0.100 4.241 4.340 0.001 0.000 0.205 240 L C 1.981 178.850 176.870 -0.003 0.000 1.075 240 L CA 1.477 56.307 54.840 -0.017 0.000 0.747 240 L CB -0.300 41.751 42.059 -0.014 0.000 0.903 240 L HN 0.066 nan 8.230 nan 0.000 0.435 241 I N -0.871 119.678 120.570 -0.035 0.000 2.127 241 I HA -0.306 3.865 4.170 0.001 0.000 0.241 241 I C 2.441 178.564 176.117 0.009 0.000 1.075 241 I CA 1.425 62.712 61.300 -0.020 0.000 1.334 241 I CB -0.549 37.312 38.000 -0.232 0.000 1.040 241 I HN 0.338 nan 8.210 nan 0.000 0.405 242 L N 1.130 122.326 121.223 -0.046 0.000 1.990 242 L HA -0.260 4.080 4.340 0.001 0.000 0.213 242 L C 2.442 179.300 176.870 -0.021 0.000 1.072 242 L CA 2.076 56.889 54.840 -0.045 0.000 0.755 242 L CB -0.708 41.307 42.059 -0.072 0.000 0.889 242 L HN 0.175 nan 8.230 nan 0.000 0.432 243 E N -1.022 119.169 120.200 -0.014 0.000 2.106 243 E HA -0.139 4.211 4.350 0.001 0.000 0.192 243 E C 2.083 178.695 176.600 0.020 0.000 0.984 243 E CA 1.413 57.809 56.400 -0.005 0.000 0.806 243 E CB -0.282 29.414 29.700 -0.006 0.000 0.750 243 E HN 0.368 nan 8.360 nan 0.000 0.458 244 V N -0.414 119.531 119.914 0.052 0.000 2.358 244 V HA -0.306 3.815 4.120 0.001 0.000 0.246 244 V C 2.465 178.625 176.094 0.110 0.000 1.047 244 V CA 1.716 64.073 62.300 0.095 0.000 1.035 244 V CB -0.455 31.452 31.823 0.139 0.000 0.658 244 V HN 0.449 nan 8.190 nan 0.000 0.452 245 C N -0.717 118.647 119.300 0.107 0.000 2.453 245 C HA -0.092 4.368 4.460 0.001 0.000 0.277 245 C C 2.753 177.688 174.990 -0.090 0.000 1.262 245 C CA 0.807 59.864 59.018 0.064 0.000 1.718 245 C CB -0.754 27.062 27.740 0.126 0.000 2.031 245 C HN 0.431 nan 8.230 nan 0.000 0.480 246 V N 0.511 120.387 119.914 -0.063 0.000 2.287 246 V HA -0.298 3.822 4.120 0.001 0.000 0.248 246 V C 2.474 178.517 176.094 -0.084 0.000 1.053 246 V CA 2.007 64.253 62.300 -0.089 0.000 1.027 246 V CB -0.838 30.947 31.823 -0.063 0.000 0.646 246 V HN 0.619 nan 8.190 nan 0.000 0.447 247 Q N -0.298 119.480 119.800 -0.038 0.000 2.119 247 Q HA -0.095 4.245 4.340 0.001 0.000 0.201 247 Q C 2.380 178.378 176.000 -0.004 0.000 0.972 247 Q CA 1.509 57.303 55.803 -0.014 0.000 0.847 247 Q CB -0.459 28.288 28.738 0.015 0.000 0.903 247 Q HN 0.733 nan 8.270 nan 0.000 0.433 248 G N 0.890 109.698 108.800 0.013 0.000 2.402 248 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 248 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 248 G C 1.404 176.252 174.900 -0.085 0.000 1.162 248 G CA 0.445 45.614 45.100 0.115 0.000 0.777 248 G HN 0.204 nan 8.290 nan 0.000 0.539 249 I N 1.293 121.564 120.570 -0.498 0.000 2.353 249 I HA -0.094 4.076 4.170 0.001 0.000 0.248 249 I C 3.277 179.279 176.117 -0.192 0.000 1.119 249 I CA 0.786 61.736 61.300 -0.584 0.000 1.417 249 I CB -0.207 37.413 38.000 -0.634 0.000 1.078 249 I HN 0.233 nan 8.210 nan 0.000 0.421 250 A N 0.771 123.515 122.820 -0.127 0.000 1.908 250 A HA -0.244 4.076 4.320 0.001 0.000 0.218 250 A C 1.970 179.545 177.584 -0.016 0.000 1.181 250 A CA 2.120 54.124 52.037 -0.055 0.000 0.627 250 A CB -0.566 18.406 19.000 -0.046 0.000 0.818 250 A HN 0.349 nan 8.150 nan 0.000 0.445 251 D N -0.099 120.301 120.400 0.000 0.000 2.144 251 D HA 0.002 4.643 4.640 0.001 0.000 0.200 251 D C 2.255 178.577 176.300 0.037 0.000 0.978 251 D CA 1.380 55.396 54.000 0.027 0.000 0.833 251 D CB -0.433 40.395 40.800 0.045 0.000 0.961 251 D HN 0.424 nan 8.370 nan 0.000 0.470 252 A N 1.089 123.951 122.820 0.069 0.000 1.902 252 A HA -0.135 4.185 4.320 0.001 0.000 0.217 252 A C 2.354 179.936 177.584 -0.005 0.000 1.181 252 A CA 0.855 52.941 52.037 0.080 0.000 0.623 252 A CB -0.732 18.406 19.000 0.231 0.000 0.818 252 A HN 0.186 nan 8.150 nan 0.000 0.443 253 I N -0.940 119.631 120.570 0.001 0.000 2.361 253 I HA -0.253 3.917 4.170 0.001 0.000 0.251 253 I C 2.702 178.840 176.117 0.035 0.000 1.133 253 I CA 1.137 62.450 61.300 0.021 0.000 1.413 253 I CB -0.347 37.715 38.000 0.104 0.000 1.073 253 I HN 0.321 nan 8.210 nan 0.000 0.424 254 R N 0.420 120.935 120.500 0.026 0.000 2.090 254 R HA -0.167 4.173 4.340 0.001 0.000 0.228 254 R C 2.165 178.468 176.300 0.004 0.000 1.110 254 R CA 1.166 57.284 56.100 0.031 0.000 0.973 254 R CB -0.226 30.087 30.300 0.021 0.000 0.869 254 R HN 0.430 nan 8.270 nan 0.000 0.440 255 E N 0.611 120.796 120.200 -0.025 0.000 2.107 255 E HA -0.149 4.201 4.350 0.001 0.000 0.191 255 E C 1.399 177.939 176.600 -0.100 0.000 0.982 255 E CA 0.835 57.208 56.400 -0.044 0.000 0.809 255 E CB 0.350 30.029 29.700 -0.035 0.000 0.756 255 E HN 0.189 nan 8.360 nan 0.000 0.459 256 E N -0.420 119.653 120.200 -0.212 0.000 2.250 256 E HA -0.037 4.313 4.350 0.001 0.000 0.192 256 E C -0.013 176.307 176.600 -0.467 0.000 0.986 256 E CA 0.496 56.640 56.400 -0.426 0.000 0.849 256 E CB 0.238 29.515 29.700 -0.705 0.000 0.797 256 E HN 0.196 nan 8.360 nan 0.000 0.482 257 F N 1.928 121.867 119.950 -0.018 0.000 2.530 257 F HA 0.280 4.807 4.527 0.001 0.000 0.318 257 F C -2.128 173.656 175.800 -0.027 0.000 1.356 257 F CA -3.419 54.562 58.000 -0.031 0.000 1.135 257 F CB 0.438 39.412 39.000 -0.043 0.000 1.315 257 F HN -0.220 nan 8.300 nan 0.000 0.549 258 P HA 0.068 nan 4.420 nan 0.000 0.264 258 P C -2.041 175.292 177.300 0.055 0.000 1.183 258 P CA -0.514 62.623 63.100 0.062 0.000 0.763 258 P CB 0.388 32.108 31.700 0.034 0.000 0.807 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.017 0.000 0.800 259 P CB 0.000 31.706 31.700 0.009 0.000 0.726