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 1ml4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWKGRDVISI RDFSKEDIET VLATAERLER ELKEKGQLEY AKGKILATLF DATA SEQUENCE FEPSTRTRLS FESAMHRLGG AVIGFAEAST SSVKKGESLR DTIKTVEQYC DATA SEQUENCE DVIVIRHPKE GAARLAAEVA EVPVINAGDG SNQHPTQTLL DLYTIKKEFG DATA SEQUENCE RIDGLKIGLL GDLKYGRTVH SLAEALTFYD VELYLISPEL LRMPRHIVEE DATA SEQUENCE LREKGMKVVE TTTLEDVIGK LDVLYVTRIQ KERFPDEQEY LKVKGSYQVN DATA SEQUENCE LKVLEKAKDE LRIMHPLPRV DEIHPEVDNT KHAIYFRQVF NGVPVRMALL DATA SEQUENCE ALVLGVI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.268 176.300 -0.053 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 2 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 3 W N 2.141 123.433 121.300 -0.013 0.000 2.584 3 W HA 0.274 4.943 4.660 0.016 0.000 0.264 3 W C 0.678 177.196 176.519 -0.002 0.000 1.264 3 W CA 0.440 57.779 57.345 -0.009 0.000 1.306 3 W CB 0.202 29.665 29.460 0.006 0.000 1.110 3 W HN -0.109 nan 8.180 nan 0.000 0.606 4 K N 0.473 120.998 120.400 0.208 0.000 2.419 4 K HA 0.244 4.573 4.320 0.016 0.000 0.282 4 K C 1.049 177.695 176.600 0.076 0.000 1.056 4 K CA 1.087 57.453 56.287 0.133 0.000 1.035 4 K CB 0.069 32.626 32.500 0.095 0.000 0.921 4 K HN 0.191 nan 8.250 nan 0.000 0.472 5 G N 3.626 112.473 108.800 0.078 0.000 2.217 5 G HA2 -0.253 3.717 3.960 0.016 0.000 0.246 5 G HA3 -0.253 3.717 3.960 0.016 0.000 0.246 5 G C 0.094 175.008 174.900 0.023 0.000 0.990 5 G CA -0.269 44.855 45.100 0.040 0.000 0.627 5 G HN 0.627 nan 8.290 nan 0.000 0.522 6 R N 1.123 121.639 120.500 0.028 0.000 2.643 6 R HA 0.348 4.697 4.340 0.016 0.000 0.270 6 R C -0.374 175.952 176.300 0.043 0.000 1.061 6 R CA 0.080 56.161 56.100 -0.032 0.000 1.107 6 R CB 0.329 30.538 30.300 -0.152 0.000 0.999 6 R HN 0.277 nan 8.270 nan 0.000 0.460 7 D N 0.610 121.015 120.400 0.008 0.000 2.387 7 D HA 0.279 4.928 4.640 0.016 0.000 0.255 7 D C -0.447 175.951 176.300 0.162 0.000 1.081 7 D CA -0.427 53.614 54.000 0.069 0.000 0.994 7 D CB 1.700 42.518 40.800 0.030 0.000 1.127 7 D HN 0.075 nan 8.370 nan 0.000 0.513 8 V N 2.400 122.457 119.914 0.239 0.000 2.383 8 V HA 0.103 4.232 4.120 0.016 0.000 0.264 8 V C 0.699 176.957 176.094 0.273 0.000 1.001 8 V CA -0.395 62.159 62.300 0.423 0.000 0.828 8 V CB 0.698 32.783 31.823 0.437 0.000 1.069 8 V HN 0.419 nan 8.190 nan 0.000 0.451 9 I N 0.298 121.016 120.570 0.247 0.000 2.681 9 I HA 0.243 4.422 4.170 0.016 0.000 0.247 9 I C 0.936 177.157 176.117 0.172 0.000 1.091 9 I CA 0.918 62.311 61.300 0.155 0.000 1.442 9 I CB 0.038 38.093 38.000 0.092 0.000 1.219 9 I HN 0.420 nan 8.210 nan 0.000 0.451 10 S N 0.480 116.316 115.700 0.226 0.000 2.526 10 S HA 0.383 4.862 4.470 0.016 0.000 0.293 10 S C 0.618 175.397 174.600 0.298 0.000 1.092 10 S CA -0.458 57.867 58.200 0.209 0.000 0.980 10 S CB 2.731 66.028 63.200 0.161 0.000 1.048 10 S HN 0.084 nan 8.310 nan 0.000 0.483 11 I N 2.994 123.686 120.570 0.204 0.000 2.700 11 I HA -0.092 4.088 4.170 0.016 0.000 0.261 11 I C 2.286 178.612 176.117 0.347 0.000 1.219 11 I CA 1.129 62.535 61.300 0.177 0.000 1.463 11 I CB -0.157 37.903 38.000 0.099 0.000 1.092 11 I HN 0.695 nan 8.210 nan 0.000 0.452 12 R N -0.761 119.914 120.500 0.292 0.000 2.307 12 R HA -0.017 4.332 4.340 0.016 0.000 0.199 12 R C 0.618 177.080 176.300 0.270 0.000 1.000 12 R CA 1.146 57.404 56.100 0.264 0.000 1.023 12 R CB -0.508 29.891 30.300 0.165 0.000 0.908 12 R HN 0.209 nan 8.270 nan 0.000 0.473 13 D N -0.035 120.561 120.400 0.328 0.000 2.339 13 D HA 0.096 4.745 4.640 0.016 0.000 0.217 13 D C -0.734 175.543 176.300 -0.039 0.000 1.050 13 D CA 0.420 54.492 54.000 0.121 0.000 0.856 13 D CB 0.087 40.903 40.800 0.027 0.000 0.922 13 D HN 0.113 nan 8.370 nan 0.000 0.518 14 F N 0.569 120.567 119.950 0.079 0.000 2.508 14 F HA 0.367 4.904 4.527 0.017 0.000 0.325 14 F C 1.047 176.820 175.800 -0.045 0.000 1.090 14 F CA -1.440 56.571 58.000 0.018 0.000 0.945 14 F CB 1.407 40.437 39.000 0.050 0.000 1.156 14 F HN -0.315 nan 8.300 nan 0.000 0.463 15 S N 1.352 117.033 115.700 -0.031 0.000 2.719 15 S HA 0.357 4.836 4.470 0.016 0.000 0.285 15 S C 1.074 175.239 174.600 -0.725 0.000 1.137 15 S CA -0.693 57.336 58.200 -0.285 0.000 1.012 15 S CB 1.308 64.455 63.200 -0.089 0.000 1.134 15 S HN 0.753 nan 8.310 nan 0.000 0.544 16 K N 0.219 120.099 120.400 -0.865 0.000 2.148 16 K HA -0.090 4.240 4.320 0.016 0.000 0.204 16 K C 2.073 178.545 176.600 -0.213 0.000 1.050 16 K CA 1.283 57.180 56.287 -0.651 0.000 0.942 16 K CB -0.238 32.029 32.500 -0.390 0.000 0.724 16 K HN 0.785 nan 8.250 nan 0.000 0.446 17 E N 0.531 120.660 120.200 -0.117 0.000 2.072 17 E HA -0.201 4.158 4.350 0.016 0.000 0.191 17 E C 1.183 177.843 176.600 0.101 0.000 0.985 17 E CA 1.558 57.962 56.400 0.005 0.000 0.801 17 E CB 0.095 29.804 29.700 0.015 0.000 0.750 17 E HN 0.305 nan 8.360 nan 0.000 0.452 18 D N 0.593 121.071 120.400 0.131 0.000 2.104 18 D HA -0.171 4.479 4.640 0.016 0.000 0.194 18 D C 2.050 178.590 176.300 0.401 0.000 0.994 18 D CA 1.064 55.296 54.000 0.387 0.000 0.830 18 D CB -0.278 40.736 40.800 0.356 0.000 0.959 18 D HN 0.303 nan 8.370 nan 0.000 0.452 19 I N 0.558 121.261 120.570 0.223 0.000 2.179 19 I HA -0.249 3.930 4.170 0.016 0.000 0.242 19 I C 2.354 178.552 176.117 0.135 0.000 1.088 19 I CA 1.044 62.436 61.300 0.154 0.000 1.357 19 I CB -0.155 37.896 38.000 0.085 0.000 1.051 19 I HN -0.091 nan 8.210 nan 0.000 0.409 20 E N 0.733 121.007 120.200 0.123 0.000 2.085 20 E HA -0.187 4.173 4.350 0.016 0.000 0.194 20 E C 2.118 178.771 176.600 0.088 0.000 0.994 20 E CA 1.927 58.392 56.400 0.109 0.000 0.801 20 E CB -0.204 29.551 29.700 0.092 0.000 0.743 20 E HN 0.364 nan 8.360 nan 0.000 0.453 21 T N -0.293 114.324 114.554 0.105 0.000 2.708 21 T HA -0.147 4.212 4.350 0.016 0.000 0.266 21 T C 1.944 176.623 174.700 -0.035 0.000 1.037 21 T CA 1.450 63.583 62.100 0.056 0.000 1.146 21 T CB -0.441 68.506 68.868 0.132 0.000 0.865 21 T HN -0.007 nan 8.240 nan 0.000 0.435 22 V N 1.286 121.181 119.914 -0.032 0.000 2.287 22 V HA -0.143 3.986 4.120 0.016 0.000 0.248 22 V C 2.465 178.552 176.094 -0.011 0.000 1.053 22 V CA 1.441 63.679 62.300 -0.104 0.000 1.027 22 V CB -0.680 31.117 31.823 -0.043 0.000 0.646 22 V HN 0.305 nan 8.190 nan 0.000 0.447 23 L N 0.165 121.437 121.223 0.081 0.000 2.093 23 L HA -0.068 4.282 4.340 0.016 0.000 0.208 23 L C 2.535 179.503 176.870 0.164 0.000 1.085 23 L CA 2.161 57.122 54.840 0.202 0.000 0.755 23 L CB -1.145 41.010 42.059 0.160 0.000 0.904 23 L HN 0.290 nan 8.230 nan 0.000 0.435 24 A N -1.568 121.294 122.820 0.070 0.000 1.897 24 A HA -0.158 4.171 4.320 0.016 0.000 0.215 24 A C 2.348 179.948 177.584 0.027 0.000 1.181 24 A CA 2.060 54.123 52.037 0.043 0.000 0.620 24 A CB -0.947 18.067 19.000 0.023 0.000 0.821 24 A HN 0.395 nan 8.150 nan 0.000 0.443 25 T N 0.447 114.986 114.554 -0.025 0.000 2.788 25 T HA -0.013 4.346 4.350 0.016 0.000 0.268 25 T C 2.171 176.834 174.700 -0.061 0.000 1.044 25 T CA 1.415 63.466 62.100 -0.082 0.000 1.139 25 T CB -0.398 68.363 68.868 -0.180 0.000 0.867 25 T HN 0.577 nan 8.240 nan 0.000 0.454 26 A N 1.327 124.137 122.820 -0.017 0.000 1.902 26 A HA -0.146 4.183 4.320 0.016 0.000 0.217 26 A C 2.193 179.818 177.584 0.068 0.000 1.181 26 A CA 1.871 53.884 52.037 -0.040 0.000 0.623 26 A CB -0.571 18.364 19.000 -0.108 0.000 0.818 26 A HN 0.586 nan 8.150 nan 0.000 0.443 27 E N -0.499 119.829 120.200 0.214 0.000 2.106 27 E HA -0.204 4.155 4.350 0.016 0.000 0.192 27 E C 2.257 178.911 176.600 0.089 0.000 0.984 27 E CA 0.988 57.508 56.400 0.201 0.000 0.806 27 E CB -0.118 29.669 29.700 0.144 0.000 0.750 27 E HN 0.607 nan 8.360 nan 0.000 0.458 28 R N 0.239 120.764 120.500 0.042 0.000 2.088 28 R HA -0.174 4.175 4.340 0.016 0.000 0.232 28 R C 2.157 178.465 176.300 0.013 0.000 1.136 28 R CA 1.549 57.658 56.100 0.016 0.000 0.926 28 R CB -0.317 29.971 30.300 -0.020 0.000 0.837 28 R HN 0.203 nan 8.270 nan 0.000 0.429 29 L N 1.598 122.806 121.223 -0.024 0.000 2.127 29 L HA -0.147 4.202 4.340 0.016 0.000 0.211 29 L C 2.458 179.330 176.870 0.003 0.000 1.089 29 L CA 1.720 56.548 54.840 -0.021 0.000 0.757 29 L CB -1.489 40.522 42.059 -0.080 0.000 0.899 29 L HN 0.465 nan 8.230 nan 0.000 0.434 30 E N 0.350 120.554 120.200 0.007 0.000 2.038 30 E HA -0.274 4.085 4.350 0.016 0.000 0.195 30 E C 2.391 179.027 176.600 0.060 0.000 1.000 30 E CA 1.466 57.884 56.400 0.030 0.000 0.803 30 E CB 0.017 29.772 29.700 0.092 0.000 0.750 30 E HN 0.360 nan 8.360 nan 0.000 0.448 31 R N 0.598 121.139 120.500 0.067 0.000 2.075 31 R HA -0.152 4.198 4.340 0.016 0.000 0.232 31 R C 2.147 178.480 176.300 0.055 0.000 1.126 31 R CA 1.684 57.821 56.100 0.063 0.000 0.963 31 R CB -0.163 30.171 30.300 0.056 0.000 0.858 31 R HN 0.198 nan 8.270 nan 0.000 0.435 32 E N 0.637 120.871 120.200 0.056 0.000 2.085 32 E HA -0.219 4.140 4.350 0.016 0.000 0.194 32 E C 2.098 178.733 176.600 0.060 0.000 0.994 32 E CA 1.344 57.784 56.400 0.066 0.000 0.801 32 E CB -0.080 29.681 29.700 0.100 0.000 0.743 32 E HN 0.370 nan 8.360 nan 0.000 0.453 33 L N 0.896 122.151 121.223 0.053 0.000 1.989 33 L HA -0.262 4.087 4.340 0.016 0.000 0.211 33 L C 2.447 179.340 176.870 0.038 0.000 1.071 33 L CA 1.298 56.162 54.840 0.041 0.000 0.749 33 L CB -0.280 41.792 42.059 0.021 0.000 0.890 33 L HN 0.099 nan 8.230 nan 0.000 0.431 34 K N -0.345 120.083 120.400 0.046 0.000 2.089 34 K HA -0.237 4.092 4.320 0.016 0.000 0.210 34 K C 1.940 178.561 176.600 0.035 0.000 1.048 34 K CA 1.427 57.742 56.287 0.046 0.000 0.926 34 K CB -0.331 32.202 32.500 0.055 0.000 0.714 34 K HN 0.347 nan 8.250 nan 0.000 0.448 35 E N 0.886 121.106 120.200 0.034 0.000 2.016 35 E HA -0.096 4.263 4.350 0.016 0.000 0.190 35 E C 1.953 178.566 176.600 0.020 0.000 0.985 35 E CA 1.315 57.731 56.400 0.027 0.000 0.802 35 E CB 0.008 29.725 29.700 0.029 0.000 0.762 35 E HN 0.322 nan 8.360 nan 0.000 0.448 36 K N -0.965 119.447 120.400 0.021 0.000 2.243 36 K HA 0.077 4.407 4.320 0.016 0.000 0.201 36 K C 1.331 177.938 176.600 0.010 0.000 1.051 36 K CA 0.638 56.932 56.287 0.012 0.000 0.970 36 K CB 0.210 32.714 32.500 0.007 0.000 0.755 36 K HN 0.265 nan 8.250 nan 0.000 0.465 37 G N 1.717 110.527 108.800 0.017 0.000 2.175 37 G HA2 -0.309 3.660 3.960 0.016 0.000 0.265 37 G HA3 -0.309 3.660 3.960 0.016 0.000 0.265 37 G C -0.040 174.867 174.900 0.012 0.000 0.979 37 G CA 0.921 46.030 45.100 0.015 0.000 0.663 37 G HN 0.351 nan 8.290 nan 0.000 0.533 38 Q N -0.814 118.993 119.800 0.012 0.000 2.638 38 Q HA 0.515 4.864 4.340 0.016 0.000 0.227 38 Q C -0.676 175.325 176.000 0.002 0.000 0.842 38 Q CA -0.499 55.311 55.803 0.010 0.000 1.095 38 Q CB 0.108 28.847 28.738 0.002 0.000 1.595 38 Q HN 0.399 nan 8.270 nan 0.000 0.511 39 L N 2.218 123.452 121.223 0.018 0.000 2.365 39 L HA 0.673 5.023 4.340 0.016 0.000 0.267 39 L C 0.705 177.546 176.870 -0.048 0.000 1.033 39 L CA -0.750 54.083 54.840 -0.012 0.000 0.802 39 L CB 1.235 43.363 42.059 0.115 0.000 1.267 39 L HN 0.616 nan 8.230 nan 0.000 0.457 40 E N -0.329 119.760 120.200 -0.184 0.000 2.810 40 E HA 0.069 4.428 4.350 0.016 0.000 0.214 40 E C 1.017 177.537 176.600 -0.134 0.000 0.980 40 E CA -0.005 56.313 56.400 -0.136 0.000 1.159 40 E CB 0.377 29.995 29.700 -0.136 0.000 1.047 40 E HN 0.536 nan 8.360 nan 0.000 0.484 41 Y N 1.094 121.400 120.300 0.010 0.000 2.193 41 Y HA -0.177 4.383 4.550 0.016 0.000 0.285 41 Y C 2.144 178.052 175.900 0.014 0.000 1.166 41 Y CA 1.494 59.600 58.100 0.010 0.000 1.181 41 Y CB -0.066 38.396 38.460 0.003 0.000 0.976 41 Y HN 0.075 nan 8.280 nan 0.000 0.520 42 A N -0.173 122.745 122.820 0.162 0.000 2.415 42 A HA 0.153 4.483 4.320 0.016 0.000 0.248 42 A C 0.532 178.155 177.584 0.065 0.000 1.299 42 A CA -0.403 51.696 52.037 0.104 0.000 0.899 42 A CB -0.421 18.634 19.000 0.091 0.000 0.997 42 A HN 0.039 nan 8.150 nan 0.000 0.506 43 K N 0.598 121.026 120.400 0.046 0.000 2.447 43 K HA 0.328 4.658 4.320 0.016 0.000 0.281 43 K C 1.110 177.730 176.600 0.033 0.000 1.031 43 K CA 1.102 57.407 56.287 0.030 0.000 1.019 43 K CB -0.355 32.150 32.500 0.008 0.000 0.918 43 K HN 0.946 nan 8.250 nan 0.000 0.476 44 G N 3.018 111.838 108.800 0.034 0.000 2.157 44 G HA2 -0.201 3.768 3.960 0.016 0.000 0.248 44 G HA3 -0.201 3.768 3.960 0.016 0.000 0.248 44 G C -0.431 174.492 174.900 0.038 0.000 0.979 44 G CA 0.175 45.295 45.100 0.033 0.000 0.650 44 G HN 0.523 nan 8.290 nan 0.000 0.529 45 K N 0.043 120.468 120.400 0.042 0.000 2.207 45 K HA 0.769 5.099 4.320 0.016 0.000 0.255 45 K C -0.034 176.588 176.600 0.037 0.000 0.941 45 K CA -0.725 55.588 56.287 0.043 0.000 0.825 45 K CB 2.124 34.653 32.500 0.049 0.000 1.119 45 K HN 0.258 nan 8.250 nan 0.000 0.430 46 I N 2.771 123.362 120.570 0.035 0.000 2.465 46 I HA 0.280 4.460 4.170 0.016 0.000 0.291 46 I C -0.698 175.429 176.117 0.017 0.000 1.014 46 I CA -1.319 59.997 61.300 0.028 0.000 1.093 46 I CB 1.833 39.856 38.000 0.040 0.000 1.267 46 I HN 0.297 nan 8.210 nan 0.000 0.431 47 L N 6.658 127.879 121.223 -0.005 0.000 2.307 47 L HA 0.804 5.154 4.340 0.016 0.000 0.284 47 L C -0.363 176.490 176.870 -0.028 0.000 1.023 47 L CA -0.027 54.801 54.840 -0.020 0.000 0.810 47 L CB 1.418 43.458 42.059 -0.032 0.000 1.231 47 L HN 0.654 nan 8.230 nan 0.000 0.423 48 A N 3.004 125.803 122.820 -0.035 0.000 2.256 48 A HA 0.630 4.959 4.320 0.016 0.000 0.317 48 A C -0.061 177.468 177.584 -0.092 0.000 1.318 48 A CA -0.152 51.855 52.037 -0.050 0.000 0.894 48 A CB 0.088 19.074 19.000 -0.022 0.000 1.165 48 A HN 0.795 nan 8.150 nan 0.000 0.525 49 T N 1.537 116.040 114.554 -0.086 0.000 2.738 49 T HA 0.566 4.925 4.350 0.016 0.000 0.298 49 T C -0.337 174.282 174.700 -0.135 0.000 0.962 49 T CA -0.322 61.778 62.100 -0.001 0.000 0.972 49 T CB 0.000 68.931 68.868 0.105 0.000 0.928 49 T HN 0.389 nan 8.240 nan 0.000 0.474 50 L N 4.257 125.339 121.223 -0.235 0.000 2.297 50 L HA 0.467 4.816 4.340 0.016 0.000 0.277 50 L C -0.917 175.734 176.870 -0.366 0.000 1.040 50 L CA -0.776 53.677 54.840 -0.644 0.000 0.867 50 L CB 0.122 41.925 42.059 -0.428 0.000 1.244 50 L HN 0.582 nan 8.230 nan 0.000 0.433 51 F N 2.219 121.937 119.950 -0.387 0.000 2.361 51 F HA 0.342 4.878 4.527 0.015 0.000 0.364 51 F C 0.552 176.342 175.800 -0.017 0.000 1.117 51 F CA -0.413 57.554 58.000 -0.055 0.000 1.071 51 F CB 1.041 40.032 39.000 -0.015 0.000 1.188 51 F HN 0.263 nan 8.300 nan 0.000 0.464 52 F N 0.735 120.785 119.950 0.166 0.000 2.727 52 F HA 0.176 4.712 4.527 0.015 0.000 0.302 52 F C 0.575 176.376 175.800 0.001 0.000 1.097 52 F CA -0.218 57.817 58.000 0.057 0.000 1.330 52 F CB -0.255 38.611 39.000 -0.223 0.000 1.084 52 F HN 0.380 nan 8.300 nan 0.000 0.578 53 E N -0.423 119.912 120.200 0.226 0.000 2.433 53 E HA 0.409 4.768 4.350 0.016 0.000 0.278 53 E C -3.001 173.728 176.600 0.215 0.000 0.976 53 E CA -2.627 53.870 56.400 0.162 0.000 0.793 53 E CB 1.472 31.238 29.700 0.110 0.000 1.311 53 E HN -0.280 nan 8.360 nan 0.000 0.460 54 P HA 0.031 nan 4.420 nan 0.000 0.269 54 P C -0.655 176.748 177.300 0.171 0.000 1.209 54 P CA 0.010 63.190 63.100 0.134 0.000 0.776 54 P CB 1.083 32.830 31.700 0.079 0.000 0.876 55 S N 0.500 116.266 115.700 0.109 0.000 2.542 55 S HA 0.458 4.938 4.470 0.016 0.000 0.276 55 S C 0.133 174.723 174.600 -0.017 0.000 1.148 55 S CA -0.396 57.857 58.200 0.089 0.000 0.886 55 S CB 1.131 64.422 63.200 0.150 0.000 1.109 55 S HN 0.412 nan 8.310 nan 0.000 0.458 56 T N 3.510 118.077 114.554 0.023 0.000 3.182 56 T HA 0.227 4.586 4.350 0.016 0.000 0.244 56 T C 1.739 176.446 174.700 0.013 0.000 0.981 56 T CA 0.103 62.205 62.100 0.003 0.000 1.182 56 T CB -0.226 68.662 68.868 0.034 0.000 1.043 56 T HN 0.530 nan 8.240 nan 0.000 0.424 57 R N 1.181 121.719 120.500 0.064 0.000 2.064 57 R HA -0.014 4.336 4.340 0.016 0.000 0.228 57 R C 2.680 179.036 176.300 0.093 0.000 1.144 57 R CA 2.039 58.185 56.100 0.076 0.000 0.932 57 R CB -0.815 29.546 30.300 0.102 0.000 0.833 57 R HN 0.263 nan 8.270 nan 0.000 0.429 58 T N 0.587 115.254 114.554 0.189 0.000 2.720 58 T HA -0.203 4.156 4.350 0.016 0.000 0.268 58 T C 1.784 176.689 174.700 0.341 0.000 1.037 58 T CA 1.600 63.902 62.100 0.337 0.000 1.144 58 T CB -0.212 68.975 68.868 0.531 0.000 0.864 58 T HN 0.265 nan 8.240 nan 0.000 0.444 59 R N 0.177 120.649 120.500 -0.046 0.000 2.055 59 R HA 0.005 4.355 4.340 0.016 0.000 0.228 59 R C 2.249 178.493 176.300 -0.094 0.000 1.143 59 R CA 0.997 56.853 56.100 -0.406 0.000 0.945 59 R CB -0.443 29.177 30.300 -1.132 0.000 0.841 59 R HN 0.176 nan 8.270 nan 0.000 0.429 60 L N 1.125 122.295 121.223 -0.088 0.000 2.079 60 L HA -0.146 4.204 4.340 0.016 0.000 0.210 60 L C 2.514 179.386 176.870 0.003 0.000 1.081 60 L CA 2.108 56.930 54.840 -0.030 0.000 0.752 60 L CB -0.762 41.281 42.059 -0.027 0.000 0.896 60 L HN 0.387 nan 8.230 nan 0.000 0.433 61 S N -2.077 113.622 115.700 -0.002 0.000 2.406 61 S HA -0.131 4.349 4.470 0.016 0.000 0.228 61 S C 2.060 176.610 174.600 -0.083 0.000 1.020 61 S CA 0.564 58.722 58.200 -0.070 0.000 0.965 61 S CB -0.790 62.335 63.200 -0.126 0.000 0.798 61 S HN 0.238 nan 8.310 nan 0.000 0.488 62 F N 2.300 122.242 119.950 -0.012 0.000 2.128 62 F HA 0.151 4.688 4.527 0.016 0.000 0.295 62 F C 2.681 178.447 175.800 -0.057 0.000 1.100 62 F CA 1.248 59.243 58.000 -0.008 0.000 1.260 62 F CB -0.465 38.570 39.000 0.057 0.000 1.009 62 F HN 0.247 nan 8.300 nan 0.000 0.476 63 E N -1.079 119.199 120.200 0.129 0.000 2.106 63 E HA -0.193 4.166 4.350 0.016 0.000 0.192 63 E C 2.376 178.937 176.600 -0.065 0.000 0.984 63 E CA 1.230 57.610 56.400 -0.033 0.000 0.806 63 E CB -0.286 29.403 29.700 -0.019 0.000 0.750 63 E HN 0.204 nan 8.360 nan 0.000 0.458 64 S N 0.328 116.045 115.700 0.028 0.000 2.356 64 S HA -0.175 4.304 4.470 0.016 0.000 0.223 64 S C 2.109 176.717 174.600 0.013 0.000 1.032 64 S CA 1.193 59.426 58.200 0.055 0.000 1.005 64 S CB -0.152 63.049 63.200 0.002 0.000 0.867 64 S HN 0.346 nan 8.310 nan 0.000 0.449 65 A N 1.186 123.985 122.820 -0.035 0.000 1.883 65 A HA -0.134 4.195 4.320 0.016 0.000 0.217 65 A C 2.175 179.754 177.584 -0.009 0.000 1.186 65 A CA 2.122 54.131 52.037 -0.048 0.000 0.624 65 A CB -0.791 18.153 19.000 -0.095 0.000 0.822 65 A HN 0.595 nan 8.150 nan 0.000 0.444 66 M N -0.508 119.076 119.600 -0.025 0.000 2.159 66 M HA -0.146 4.343 4.480 0.016 0.000 0.263 66 M C 1.766 178.039 176.300 -0.045 0.000 1.063 66 M CA 1.982 57.248 55.300 -0.056 0.000 1.110 66 M CB -0.845 31.673 32.600 -0.136 0.000 1.374 66 M HN 0.616 nan 8.290 nan 0.000 0.411 67 H N -1.302 117.786 119.070 0.030 0.000 2.395 67 H HA 0.023 4.588 4.556 0.015 0.000 0.299 67 H C 1.863 177.200 175.328 0.015 0.000 1.070 67 H CA 0.925 56.984 56.048 0.018 0.000 1.356 67 H CB 0.063 29.830 29.762 0.008 0.000 1.401 67 H HN 0.185 nan 8.280 nan 0.000 0.524 68 R N 0.649 121.223 120.500 0.122 0.000 2.152 68 R HA -0.056 4.294 4.340 0.016 0.000 0.232 68 R C 1.899 178.244 176.300 0.075 0.000 1.117 68 R CA 0.679 56.820 56.100 0.069 0.000 0.981 68 R CB -0.453 29.860 30.300 0.023 0.000 0.870 68 R HN 0.402 nan 8.270 nan 0.000 0.451 69 L N -0.741 120.532 121.223 0.083 0.000 2.558 69 L HA 0.151 4.500 4.340 0.016 0.000 0.225 69 L C 1.020 177.951 176.870 0.101 0.000 1.128 69 L CA 0.608 55.518 54.840 0.117 0.000 0.868 69 L CB 0.008 42.131 42.059 0.106 0.000 1.006 69 L HN 0.365 nan 8.230 nan 0.000 0.454 70 G N -0.141 108.710 108.800 0.085 0.000 2.131 70 G HA2 -0.181 3.788 3.960 0.016 0.000 0.223 70 G HA3 -0.181 3.788 3.960 0.016 0.000 0.223 70 G C 0.361 175.305 174.900 0.073 0.000 0.990 70 G CA -0.176 44.965 45.100 0.069 0.000 0.671 70 G HN 0.498 nan 8.290 nan 0.000 0.521 71 G N -0.890 107.956 108.800 0.077 0.000 2.613 71 G HA2 0.950 4.920 3.960 0.016 0.000 0.303 71 G HA3 0.950 4.920 3.960 0.016 0.000 0.303 71 G C 0.036 174.981 174.900 0.075 0.000 1.312 71 G CA 0.116 45.251 45.100 0.058 0.000 1.036 71 G HN 1.507 nan 8.290 nan 0.000 0.513 72 A N -1.542 121.305 122.820 0.045 0.000 2.350 72 A HA 0.801 5.130 4.320 0.016 0.000 0.318 72 A C -1.082 176.497 177.584 -0.009 0.000 1.132 72 A CA -0.549 51.526 52.037 0.063 0.000 0.811 72 A CB 1.963 21.001 19.000 0.063 0.000 1.313 72 A HN 1.048 nan 8.150 nan 0.000 0.454 73 V N 1.780 121.701 119.914 0.012 0.000 2.638 73 V HA 0.584 4.714 4.120 0.016 0.000 0.306 73 V C -0.383 175.718 176.094 0.012 0.000 1.052 73 V CA -0.243 62.039 62.300 -0.030 0.000 0.885 73 V CB 1.319 33.073 31.823 -0.116 0.000 0.999 73 V HN 0.932 nan 8.190 nan 0.000 0.424 74 I N 1.290 121.857 120.570 -0.004 0.000 3.145 74 I HA 1.119 5.298 4.170 0.016 0.000 0.313 74 I C 0.146 176.245 176.117 -0.031 0.000 1.122 74 I CA -0.608 60.692 61.300 -0.001 0.000 0.987 74 I CB 2.517 40.522 38.000 0.008 0.000 1.236 74 I HN 0.916 nan 8.210 nan 0.000 0.453 75 G N 1.801 110.579 108.800 -0.036 0.000 2.357 75 G HA2 0.353 4.322 3.960 0.016 0.000 0.289 75 G HA3 0.353 4.322 3.960 0.016 0.000 0.289 75 G C -1.742 173.118 174.900 -0.067 0.000 1.302 75 G CA -0.443 44.567 45.100 -0.150 0.000 0.936 75 G HN 1.328 nan 8.290 nan 0.000 0.513 76 F N -2.257 117.682 119.950 -0.018 0.000 2.601 76 F HA 0.900 5.437 4.527 0.015 0.000 0.309 76 F C 0.611 176.387 175.800 -0.040 0.000 1.089 76 F CA -0.755 57.216 58.000 -0.049 0.000 0.940 76 F CB 1.517 40.465 39.000 -0.087 0.000 1.273 76 F HN 1.104 nan 8.300 nan 0.000 0.450 77 A N 0.454 123.413 122.820 0.231 0.000 2.169 77 A HA 0.333 4.662 4.320 0.016 0.000 0.210 77 A C 0.150 177.844 177.584 0.183 0.000 1.168 77 A CA 0.621 52.748 52.037 0.150 0.000 0.813 77 A CB -0.301 18.715 19.000 0.026 0.000 0.861 77 A HN 0.729 nan 8.150 nan 0.000 0.481 78 E N -0.706 119.589 120.200 0.159 0.000 2.216 78 E HA 0.655 5.014 4.350 0.016 0.000 0.260 78 E C 0.441 176.940 176.600 -0.168 0.000 0.880 78 E CA 0.102 56.518 56.400 0.027 0.000 0.765 78 E CB 1.376 31.075 29.700 -0.002 0.000 1.174 78 E HN 0.074 nan 8.360 nan 0.000 0.417 79 A N 3.494 126.164 122.820 -0.249 0.000 2.019 79 A HA -0.152 4.178 4.320 0.016 0.000 0.219 79 A C 2.072 179.443 177.584 -0.354 0.000 1.164 79 A CA 1.754 53.478 52.037 -0.521 0.000 0.644 79 A CB -0.618 18.273 19.000 -0.183 0.000 0.805 79 A HN 0.622 nan 8.150 nan 0.000 0.449 80 S N -0.107 115.482 115.700 -0.185 0.000 2.419 80 S HA -0.168 4.311 4.470 0.016 0.000 0.235 80 S C 1.987 176.502 174.600 -0.141 0.000 1.019 80 S CA 2.324 60.450 58.200 -0.123 0.000 0.982 80 S CB -0.641 62.518 63.200 -0.068 0.000 0.789 80 S HN 0.845 nan 8.310 nan 0.000 0.490 81 T N -0.609 113.836 114.554 -0.183 0.000 3.100 81 T HA 0.207 4.566 4.350 0.016 0.000 0.253 81 T C 0.929 175.516 174.700 -0.189 0.000 1.118 81 T CA 0.471 62.485 62.100 -0.143 0.000 1.058 81 T CB -0.253 68.561 68.868 -0.090 0.000 0.953 81 T HN 0.455 nan 8.240 nan 0.000 0.515 82 S N 0.385 115.876 115.700 -0.348 0.000 2.719 82 S HA 0.473 4.952 4.470 0.016 0.000 0.285 82 S C 1.043 175.541 174.600 -0.170 0.000 1.137 82 S CA -0.611 57.390 58.200 -0.332 0.000 1.012 82 S CB 1.233 63.982 63.200 -0.751 0.000 1.134 82 S HN 0.068 nan 8.310 nan 0.000 0.544 83 S N 0.367 116.015 115.700 -0.086 0.000 2.660 83 S HA 0.006 4.485 4.470 0.016 0.000 0.223 83 S C 1.626 176.215 174.600 -0.018 0.000 0.963 83 S CA 0.414 58.597 58.200 -0.029 0.000 0.932 83 S CB -0.879 62.330 63.200 0.015 0.000 0.775 83 S HN 0.733 nan 8.310 nan 0.000 0.531 84 V N -0.823 119.066 119.914 -0.042 0.000 2.970 84 V HA 0.077 4.206 4.120 0.016 0.000 0.260 84 V C 2.181 178.270 176.094 -0.008 0.000 1.100 84 V CA 1.059 63.366 62.300 0.012 0.000 1.122 84 V CB -0.461 31.396 31.823 0.057 0.000 0.721 84 V HN 0.143 nan 8.190 nan 0.000 0.483 85 K N 1.538 121.912 120.400 -0.043 0.000 2.148 85 K HA -0.056 4.273 4.320 0.016 0.000 0.204 85 K C 1.958 178.548 176.600 -0.016 0.000 1.050 85 K CA 1.515 57.780 56.287 -0.036 0.000 0.942 85 K CB -0.231 32.237 32.500 -0.053 0.000 0.724 85 K HN 0.602 nan 8.250 nan 0.000 0.446 86 K N -1.296 119.098 120.400 -0.010 0.000 2.426 86 K HA 0.060 4.390 4.320 0.016 0.000 0.193 86 K C 0.803 177.407 176.600 0.007 0.000 1.028 86 K CA 0.592 56.879 56.287 -0.001 0.000 1.047 86 K CB 0.435 32.936 32.500 0.003 0.000 0.821 86 K HN 0.312 nan 8.250 nan 0.000 0.513 87 G N 2.015 110.821 108.800 0.011 0.000 2.192 87 G HA2 -0.248 3.721 3.960 0.016 0.000 0.193 87 G HA3 -0.248 3.721 3.960 0.016 0.000 0.193 87 G C -0.219 174.696 174.900 0.026 0.000 0.999 87 G CA -0.259 44.851 45.100 0.017 0.000 0.659 87 G HN 0.370 nan 8.290 nan 0.000 0.503 88 E N 1.594 121.813 120.200 0.032 0.000 2.442 88 E HA 0.455 4.814 4.350 0.016 0.000 0.262 88 E C 1.301 177.935 176.600 0.057 0.000 1.004 88 E CA 0.385 56.812 56.400 0.044 0.000 0.928 88 E CB 0.384 30.117 29.700 0.055 0.000 0.937 88 E HN 0.570 nan 8.360 nan 0.000 0.446 89 S N 3.592 119.320 115.700 0.047 0.000 2.655 89 S HA 0.051 4.530 4.470 0.016 0.000 0.265 89 S C 0.907 175.540 174.600 0.055 0.000 1.240 89 S CA -0.765 57.458 58.200 0.039 0.000 0.986 89 S CB 1.031 64.239 63.200 0.013 0.000 0.985 89 S HN 0.644 nan 8.310 nan 0.000 0.562 90 L N 1.093 122.325 121.223 0.015 0.000 2.072 90 L HA 0.043 4.392 4.340 0.016 0.000 0.205 90 L C 2.793 179.661 176.870 -0.003 0.000 1.079 90 L CA 1.703 56.536 54.840 -0.010 0.000 0.752 90 L CB -0.912 41.044 42.059 -0.172 0.000 0.906 90 L HN 0.883 nan 8.230 nan 0.000 0.436 91 R N -1.279 119.205 120.500 -0.027 0.000 2.115 91 R HA -0.122 4.228 4.340 0.016 0.000 0.230 91 R C 1.444 177.744 176.300 -0.000 0.000 1.111 91 R CA 1.592 57.678 56.100 -0.023 0.000 0.976 91 R CB -0.931 29.349 30.300 -0.034 0.000 0.870 91 R HN 0.292 nan 8.270 nan 0.000 0.445 92 D N 0.757 121.166 120.400 0.015 0.000 2.149 92 D HA -0.049 4.600 4.640 0.016 0.000 0.201 92 D C 1.639 177.965 176.300 0.043 0.000 0.972 92 D CA 1.606 55.619 54.000 0.022 0.000 0.835 92 D CB -0.194 40.622 40.800 0.028 0.000 0.966 92 D HN 0.194 nan 8.370 nan 0.000 0.476 93 T N 1.046 115.652 114.554 0.087 0.000 2.746 93 T HA -0.104 4.256 4.350 0.016 0.000 0.267 93 T C 1.871 176.640 174.700 0.116 0.000 1.039 93 T CA 0.604 62.795 62.100 0.152 0.000 1.142 93 T CB 0.009 69.049 68.868 0.287 0.000 0.866 93 T HN 0.083 nan 8.240 nan 0.000 0.444 94 I N 1.049 121.667 120.570 0.080 0.000 2.233 94 I HA -0.031 4.148 4.170 0.016 0.000 0.243 94 I C 2.356 178.462 176.117 -0.019 0.000 1.093 94 I CA 1.305 62.626 61.300 0.035 0.000 1.380 94 I CB -0.977 37.031 38.000 0.013 0.000 1.067 94 I HN 0.231 nan 8.210 nan 0.000 0.413 95 K N 0.122 120.507 120.400 -0.024 0.000 2.103 95 K HA -0.203 4.126 4.320 0.016 0.000 0.207 95 K C 2.210 178.750 176.600 -0.099 0.000 1.048 95 K CA 2.032 58.288 56.287 -0.051 0.000 0.930 95 K CB -0.120 32.359 32.500 -0.035 0.000 0.716 95 K HN 0.384 nan 8.250 nan 0.000 0.444 96 T N -0.550 113.946 114.554 -0.097 0.000 2.770 96 T HA -0.066 4.293 4.350 0.016 0.000 0.258 96 T C 1.896 176.336 174.700 -0.434 0.000 1.039 96 T CA 1.181 63.161 62.100 -0.200 0.000 1.143 96 T CB -0.193 68.627 68.868 -0.079 0.000 0.866 96 T HN -0.044 nan 8.240 nan 0.000 0.428 97 V N 2.907 122.683 119.914 -0.231 0.000 2.469 97 V HA -0.166 3.964 4.120 0.016 0.000 0.251 97 V C 2.584 178.548 176.094 -0.216 0.000 1.064 97 V CA 2.440 64.621 62.300 -0.198 0.000 1.066 97 V CB -1.085 30.768 31.823 0.051 0.000 0.667 97 V HN 0.828 nan 8.190 nan 0.000 0.461 98 E N 0.428 120.534 120.200 -0.157 0.000 2.267 98 E HA -0.257 4.102 4.350 0.016 0.000 0.197 98 E C 1.887 178.416 176.600 -0.118 0.000 0.998 98 E CA 1.323 57.663 56.400 -0.099 0.000 0.830 98 E CB -0.357 29.302 29.700 -0.069 0.000 0.751 98 E HN 0.620 nan 8.360 nan 0.000 0.491 99 Q N -0.517 119.129 119.800 -0.257 0.000 2.435 99 Q HA -0.059 4.290 4.340 0.016 0.000 0.207 99 Q C 0.732 176.718 176.000 -0.023 0.000 0.956 99 Q CA 0.757 56.446 55.803 -0.190 0.000 0.917 99 Q CB 0.127 28.699 28.738 -0.277 0.000 0.997 99 Q HN 0.537 nan 8.270 nan 0.000 0.497 100 Y N -0.657 119.653 120.300 0.017 0.000 2.481 100 Y HA 0.097 4.656 4.550 0.015 0.000 0.258 100 Y C 1.464 177.370 175.900 0.010 0.000 1.103 100 Y CA -1.116 56.993 58.100 0.016 0.000 1.287 100 Y CB -0.034 38.437 38.460 0.018 0.000 1.108 100 Y HN 0.161 nan 8.280 nan 0.000 0.529 101 C N -2.231 117.154 119.300 0.142 0.000 3.161 101 C HA 0.563 5.032 4.460 0.016 0.000 0.330 101 C C 0.672 175.691 174.990 0.048 0.000 1.396 101 C CA -0.691 58.377 59.018 0.083 0.000 1.536 101 C CB 1.938 29.716 27.740 0.063 0.000 1.978 101 C HN 0.270 nan 8.230 nan 0.000 0.454 102 D N -0.242 120.181 120.400 0.038 0.000 2.433 102 D HA 0.306 4.955 4.640 0.016 0.000 0.211 102 D C -0.204 176.112 176.300 0.027 0.000 1.114 102 D CA 0.670 54.690 54.000 0.033 0.000 0.837 102 D CB 1.491 42.315 40.800 0.039 0.000 0.984 102 D HN 0.475 nan 8.370 nan 0.000 0.505 103 V N 0.975 120.898 119.914 0.015 0.000 3.036 103 V HA 0.317 4.446 4.120 0.016 0.000 0.288 103 V C -1.928 174.149 176.094 -0.028 0.000 1.407 103 V CA -0.706 61.596 62.300 0.002 0.000 0.983 103 V CB 2.522 34.353 31.823 0.014 0.000 1.128 103 V HN -0.133 nan 8.190 nan 0.000 0.439 104 I N 5.476 126.017 120.570 -0.048 0.000 2.530 104 I HA 0.658 4.837 4.170 0.016 0.000 0.297 104 I C -0.819 175.210 176.117 -0.147 0.000 1.011 104 I CA -1.040 60.212 61.300 -0.080 0.000 1.107 104 I CB 2.208 40.176 38.000 -0.053 0.000 1.285 104 I HN 0.357 nan 8.210 nan 0.000 0.436 105 V N 7.042 126.831 119.914 -0.208 0.000 2.407 105 V HA 0.471 4.600 4.120 0.016 0.000 0.291 105 V C -0.451 175.466 176.094 -0.295 0.000 1.018 105 V CA -0.518 61.581 62.300 -0.335 0.000 0.842 105 V CB 2.002 33.476 31.823 -0.581 0.000 0.996 105 V HN 0.508 nan 8.190 nan 0.000 0.426 106 I N 5.495 125.888 120.570 -0.295 0.000 2.465 106 I HA 0.673 4.852 4.170 0.016 0.000 0.291 106 I C -0.442 175.440 176.117 -0.391 0.000 1.014 106 I CA -0.790 60.342 61.300 -0.281 0.000 1.093 106 I CB 1.532 39.506 38.000 -0.043 0.000 1.267 106 I HN 0.693 nan 8.210 nan 0.000 0.431 107 R N 6.800 126.974 120.500 -0.542 0.000 2.439 107 R HA 0.459 4.808 4.340 0.016 0.000 0.310 107 R C -1.647 174.677 176.300 0.040 0.000 0.955 107 R CA -0.493 55.377 56.100 -0.383 0.000 0.853 107 R CB 0.889 30.784 30.300 -0.675 0.000 1.171 107 R HN 0.706 nan 8.270 nan 0.000 0.449 108 H N 4.968 124.001 119.070 -0.061 0.000 2.851 108 H HA 0.320 4.885 4.556 0.015 0.000 0.372 108 H C -2.209 173.095 175.328 -0.040 0.000 1.158 108 H CA -2.143 53.868 56.048 -0.061 0.000 1.159 108 H CB 2.936 32.517 29.762 -0.301 0.000 1.757 108 H HN 0.444 nan 8.280 nan 0.000 0.546 109 P HA 0.026 nan 4.420 nan 0.000 0.241 109 P C -0.331 177.051 177.300 0.137 0.000 1.191 109 P CA 0.332 63.471 63.100 0.064 0.000 0.771 109 P CB 0.785 32.478 31.700 -0.011 0.000 0.929 110 K N 0.870 121.445 120.400 0.291 0.000 2.213 110 K HA 0.268 4.597 4.320 0.016 0.000 0.270 110 K C -0.035 176.575 176.600 0.017 0.000 1.002 110 K CA -0.504 55.849 56.287 0.110 0.000 0.868 110 K CB 0.653 33.182 32.500 0.049 0.000 1.093 110 K HN -0.169 nan 8.250 nan 0.000 0.454 111 E N 0.572 120.781 120.200 0.014 0.000 2.452 111 E HA 0.203 4.563 4.350 0.016 0.000 0.261 111 E C 1.113 177.687 176.600 -0.044 0.000 0.987 111 E CA 1.451 57.852 56.400 0.002 0.000 0.926 111 E CB 0.305 30.016 29.700 0.019 0.000 0.934 111 E HN 0.721 nan 8.360 nan 0.000 0.452 112 G N 1.761 110.532 108.800 -0.048 0.000 2.179 112 G HA2 -0.351 3.619 3.960 0.016 0.000 0.260 112 G HA3 -0.351 3.619 3.960 0.016 0.000 0.260 112 G C 1.124 175.947 174.900 -0.129 0.000 0.977 112 G CA 0.701 45.758 45.100 -0.072 0.000 0.641 112 G HN 0.689 nan 8.290 nan 0.000 0.533 113 A N 0.238 122.944 122.820 -0.191 0.000 1.933 113 A HA 0.391 4.721 4.320 0.016 0.000 0.218 113 A C 2.788 180.237 177.584 -0.225 0.000 1.175 113 A CA 2.604 54.440 52.037 -0.336 0.000 0.628 113 A CB -0.730 17.931 19.000 -0.566 0.000 0.814 113 A HN 1.781 nan 8.150 nan 0.000 0.444 114 A N -0.533 122.207 122.820 -0.133 0.000 1.929 114 A HA -0.054 4.275 4.320 0.016 0.000 0.216 114 A C 2.160 179.706 177.584 -0.063 0.000 1.176 114 A CA 1.839 53.826 52.037 -0.084 0.000 0.628 114 A CB -0.362 18.611 19.000 -0.045 0.000 0.816 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 R N 0.011 120.475 120.500 -0.059 0.000 2.075 115 R HA 0.010 4.360 4.340 0.016 0.000 0.232 115 R C 1.938 178.201 176.300 -0.061 0.000 1.126 115 R CA 1.643 57.715 56.100 -0.045 0.000 0.963 115 R CB -0.887 29.389 30.300 -0.039 0.000 0.858 115 R HN 0.523 nan 8.270 nan 0.000 0.435 116 L N -0.443 120.726 121.223 -0.089 0.000 2.093 116 L HA 0.002 4.351 4.340 0.016 0.000 0.208 116 L C 2.040 178.860 176.870 -0.084 0.000 1.085 116 L CA 1.713 56.496 54.840 -0.094 0.000 0.755 116 L CB -0.432 41.547 42.059 -0.133 0.000 0.904 116 L HN 0.279 nan 8.230 nan 0.000 0.435 117 A N -0.105 122.660 122.820 -0.092 0.000 1.898 117 A HA -0.096 4.234 4.320 0.016 0.000 0.216 117 A C 2.435 179.992 177.584 -0.045 0.000 1.181 117 A CA 1.478 53.474 52.037 -0.067 0.000 0.620 117 A CB -0.959 18.001 19.000 -0.067 0.000 0.819 117 A HN 0.566 nan 8.150 nan 0.000 0.442 118 A N -0.385 122.410 122.820 -0.041 0.000 1.972 118 A HA -0.167 4.162 4.320 0.016 0.000 0.219 118 A C 2.010 179.576 177.584 -0.030 0.000 1.169 118 A CA 1.752 53.772 52.037 -0.028 0.000 0.635 118 A CB -0.495 18.494 19.000 -0.019 0.000 0.810 118 A HN 0.683 nan 8.150 nan 0.000 0.446 119 E N -0.623 119.555 120.200 -0.036 0.000 2.051 119 E HA -0.122 4.237 4.350 0.016 0.000 0.192 119 E C 1.171 177.751 176.600 -0.033 0.000 0.991 119 E CA 1.435 57.814 56.400 -0.035 0.000 0.799 119 E CB -0.072 29.604 29.700 -0.040 0.000 0.748 119 E HN 0.274 nan 8.360 nan 0.000 0.449 120 V N 0.355 120.248 119.914 -0.035 0.000 3.331 120 V HA 0.387 4.517 4.120 0.016 0.000 0.332 120 V C -0.322 175.753 176.094 -0.031 0.000 1.341 120 V CA 0.431 62.712 62.300 -0.032 0.000 1.218 120 V CB 0.090 31.893 31.823 -0.033 0.000 1.152 120 V HN 0.330 nan 8.190 nan 0.000 0.445 121 A N -0.357 122.446 122.820 -0.029 0.000 2.371 121 A HA 0.719 5.048 4.320 0.016 0.000 0.311 121 A C 0.139 177.709 177.584 -0.022 0.000 1.068 121 A CA -0.534 51.486 52.037 -0.027 0.000 0.744 121 A CB 1.207 20.192 19.000 -0.025 0.000 1.239 121 A HN 0.414 nan 8.150 nan 0.000 0.435 122 E N 0.877 121.064 120.200 -0.021 0.000 2.437 122 E HA 0.299 4.659 4.350 0.016 0.000 0.195 122 E C -0.728 175.868 176.600 -0.008 0.000 1.029 122 E CA 0.152 56.543 56.400 -0.015 0.000 0.948 122 E CB 0.871 30.562 29.700 -0.015 0.000 1.082 122 E HN 0.336 nan 8.360 nan 0.000 0.456 123 V N 1.803 121.713 119.914 -0.008 0.000 2.823 123 V HA 0.303 4.432 4.120 0.016 0.000 0.312 123 V C -2.418 173.679 176.094 0.004 0.000 1.072 123 V CA -2.525 59.776 62.300 0.001 0.000 0.937 123 V CB 2.307 34.128 31.823 -0.003 0.000 1.013 123 V HN 0.016 nan 8.190 nan 0.000 0.430 124 P HA 0.161 nan 4.420 nan 0.000 0.268 124 P C -1.079 176.229 177.300 0.014 0.000 1.204 124 P CA 0.138 63.254 63.100 0.028 0.000 0.768 124 P CB 0.461 32.196 31.700 0.057 0.000 0.842 125 V N 5.661 125.583 119.914 0.014 0.000 2.448 125 V HA 0.381 4.510 4.120 0.016 0.000 0.295 125 V C 0.250 176.352 176.094 0.013 0.000 1.025 125 V CA -0.451 61.845 62.300 -0.006 0.000 0.859 125 V CB 1.442 33.255 31.823 -0.017 0.000 0.988 125 V HN 0.409 nan 8.190 nan 0.000 0.431 126 I N 4.093 124.646 120.570 -0.029 0.000 2.378 126 I HA 0.352 4.532 4.170 0.016 0.000 0.291 126 I C -0.026 176.060 176.117 -0.052 0.000 0.992 126 I CA -0.560 60.737 61.300 -0.005 0.000 1.154 126 I CB 1.713 39.682 38.000 -0.051 0.000 1.315 126 I HN 0.549 nan 8.210 nan 0.000 0.448 127 N N 5.275 123.987 118.700 0.020 0.000 2.401 127 N HA 0.231 4.980 4.740 0.016 0.000 0.255 127 N C 0.355 175.865 175.510 -0.001 0.000 1.110 127 N CA -0.013 53.031 53.050 -0.010 0.000 0.949 127 N CB 1.458 39.966 38.487 0.034 0.000 1.110 127 N HN 0.714 nan 8.380 nan 0.000 0.490 128 A N 2.531 125.282 122.820 -0.115 0.000 2.345 128 A HA 0.504 4.834 4.320 0.016 0.000 0.225 128 A C 0.678 178.059 177.584 -0.337 0.000 1.243 128 A CA 0.284 52.259 52.037 -0.103 0.000 0.875 128 A CB -0.685 18.215 19.000 -0.166 0.000 0.929 128 A HN 0.893 nan 8.150 nan 0.000 0.502 129 G N 0.992 109.630 108.800 -0.269 0.000 2.944 129 G HA2 0.305 4.274 3.960 0.016 0.000 0.471 129 G HA3 0.305 4.274 3.960 0.016 0.000 0.471 129 G C -1.489 173.353 174.900 -0.097 0.000 1.388 129 G CA -0.271 44.672 45.100 -0.262 0.000 1.087 129 G HN 0.446 nan 8.290 nan 0.000 0.596 130 D N 2.022 122.406 120.400 -0.027 0.000 2.464 130 D HA 0.584 5.234 4.640 0.016 0.000 0.243 130 D C 1.192 177.518 176.300 0.043 0.000 1.104 130 D CA 0.475 54.479 54.000 0.007 0.000 0.883 130 D CB 0.787 41.580 40.800 -0.011 0.000 1.050 130 D HN 1.816 nan 8.370 nan 0.000 0.524 131 G N 3.189 112.023 108.800 0.057 0.000 2.583 131 G HA2 -0.344 3.626 3.960 0.016 0.000 0.292 131 G HA3 -0.344 3.626 3.960 0.016 0.000 0.292 131 G C 0.689 175.644 174.900 0.093 0.000 1.203 131 G CA 0.816 45.959 45.100 0.072 0.000 0.987 131 G HN 1.169 nan 8.290 nan 0.000 0.554 132 S N 0.555 116.338 115.700 0.137 0.000 2.568 132 S HA 0.292 4.771 4.470 0.016 0.000 0.232 132 S C 1.206 175.975 174.600 0.281 0.000 0.975 132 S CA 0.953 59.276 58.200 0.204 0.000 0.949 132 S CB 0.538 63.926 63.200 0.313 0.000 0.829 132 S HN 0.828 nan 8.310 nan 0.000 0.479 133 N N 1.967 120.792 118.700 0.208 0.000 2.174 133 N HA 0.044 4.793 4.740 0.016 0.000 0.191 133 N C 0.320 175.989 175.510 0.264 0.000 1.059 133 N CA 1.209 54.395 53.050 0.226 0.000 0.889 133 N CB 0.015 38.569 38.487 0.111 0.000 1.069 133 N HN 0.305 nan 8.380 nan 0.000 0.461 134 Q N -0.940 118.962 119.800 0.169 0.000 2.399 134 Q HA 0.236 4.585 4.340 0.016 0.000 0.276 134 Q C -1.141 174.968 176.000 0.182 0.000 1.098 134 Q CA -0.464 55.446 55.803 0.177 0.000 0.827 134 Q CB 1.868 30.694 28.738 0.147 0.000 1.386 134 Q HN 0.532 nan 8.270 nan 0.000 0.443 135 H N 1.696 120.821 119.070 0.091 0.000 2.696 135 H HA 0.178 4.744 4.556 0.016 0.000 0.221 135 H C -2.110 173.262 175.328 0.073 0.000 1.399 135 H CA -1.767 54.334 56.048 0.088 0.000 1.408 135 H CB 0.723 30.538 29.762 0.089 0.000 1.853 135 H HN 0.300 nan 8.280 nan 0.000 0.546 136 P HA -0.174 nan 4.420 nan 0.000 0.215 136 P C 1.427 178.755 177.300 0.046 0.000 1.153 136 P CA 1.954 65.105 63.100 0.085 0.000 0.853 136 P CB 0.118 31.848 31.700 0.051 0.000 0.788 137 T N -3.473 111.185 114.554 0.173 0.000 2.995 137 T HA -0.130 4.230 4.350 0.016 0.000 0.269 137 T C 2.108 176.806 174.700 -0.004 0.000 1.091 137 T CA 1.021 63.186 62.100 0.108 0.000 1.128 137 T CB -0.640 68.377 68.868 0.249 0.000 0.891 137 T HN 0.007 nan 8.240 nan 0.000 0.492 138 Q N 1.522 121.257 119.800 -0.110 0.000 2.020 138 Q HA -0.019 4.330 4.340 0.016 0.000 0.198 138 Q C 2.402 178.333 176.000 -0.114 0.000 0.974 138 Q CA 2.205 57.840 55.803 -0.280 0.000 0.829 138 Q CB -1.091 27.163 28.738 -0.807 0.000 0.894 138 Q HN 0.524 nan 8.270 nan 0.000 0.433 139 T N 1.159 115.656 114.554 -0.095 0.000 2.665 139 T HA -0.151 4.208 4.350 0.016 0.000 0.268 139 T C 1.688 176.366 174.700 -0.038 0.000 1.035 139 T CA 1.543 63.608 62.100 -0.060 0.000 1.151 139 T CB -0.354 68.488 68.868 -0.043 0.000 0.862 139 T HN 0.235 nan 8.240 nan 0.000 0.438 140 L N 0.710 121.902 121.223 -0.052 0.000 2.131 140 L HA -0.080 4.269 4.340 0.016 0.000 0.210 140 L C 2.327 179.201 176.870 0.006 0.000 1.092 140 L CA 0.910 55.727 54.840 -0.038 0.000 0.759 140 L CB -0.558 41.453 42.059 -0.080 0.000 0.903 140 L HN 0.347 nan 8.230 nan 0.000 0.435 141 L N -3.577 117.637 121.223 -0.014 0.000 2.341 141 L HA 0.068 4.417 4.340 0.016 0.000 0.214 141 L C 1.723 178.655 176.870 0.103 0.000 1.115 141 L CA 1.278 56.123 54.840 0.009 0.000 0.820 141 L CB -0.729 41.292 42.059 -0.064 0.000 0.944 141 L HN -0.018 nan 8.230 nan 0.000 0.452 142 D N 0.880 121.330 120.400 0.084 0.000 2.117 142 D HA -0.093 4.557 4.640 0.016 0.000 0.198 142 D C 2.325 178.686 176.300 0.102 0.000 0.982 142 D CA 1.636 55.715 54.000 0.132 0.000 0.828 142 D CB -0.173 40.700 40.800 0.122 0.000 0.967 142 D HN 0.408 nan 8.370 nan 0.000 0.464 143 L N -0.183 121.069 121.223 0.049 0.000 2.093 143 L HA -0.169 4.180 4.340 0.016 0.000 0.208 143 L C 2.475 179.370 176.870 0.042 0.000 1.085 143 L CA 0.793 55.629 54.840 -0.007 0.000 0.755 143 L CB -0.434 41.591 42.059 -0.056 0.000 0.904 143 L HN 0.040 nan 8.230 nan 0.000 0.435 144 Y N 1.000 121.289 120.300 -0.017 0.000 2.145 144 Y HA -0.278 4.281 4.550 0.015 0.000 0.286 144 Y C 2.658 178.570 175.900 0.020 0.000 1.145 144 Y CA 2.187 60.285 58.100 -0.002 0.000 1.148 144 Y CB -0.409 38.048 38.460 -0.006 0.000 0.981 144 Y HN 0.043 nan 8.280 nan 0.000 0.507 145 T N 1.244 115.945 114.554 0.245 0.000 2.746 145 T HA -0.184 4.176 4.350 0.016 0.000 0.267 145 T C 1.976 176.720 174.700 0.074 0.000 1.039 145 T CA 2.005 64.204 62.100 0.165 0.000 1.142 145 T CB -0.436 68.542 68.868 0.183 0.000 0.866 145 T HN 0.350 nan 8.240 nan 0.000 0.444 146 I N 0.779 121.414 120.570 0.109 0.000 2.179 146 I HA -0.168 4.011 4.170 0.016 0.000 0.242 146 I C 2.636 178.841 176.117 0.147 0.000 1.088 146 I CA 1.335 62.751 61.300 0.194 0.000 1.357 146 I CB -0.340 37.752 38.000 0.153 0.000 1.051 146 I HN 0.169 nan 8.210 nan 0.000 0.409 147 K N 1.302 121.706 120.400 0.007 0.000 2.097 147 K HA -0.255 4.074 4.320 0.016 0.000 0.206 147 K C 2.192 178.741 176.600 -0.084 0.000 1.049 147 K CA 1.560 57.824 56.287 -0.038 0.000 0.933 147 K CB 0.034 32.470 32.500 -0.106 0.000 0.717 147 K HN -0.056 nan 8.250 nan 0.000 0.442 148 K N 0.917 121.215 120.400 -0.171 0.000 2.097 148 K HA -0.110 4.219 4.320 0.016 0.000 0.205 148 K C 1.893 178.410 176.600 -0.139 0.000 1.050 148 K CA 1.470 57.640 56.287 -0.195 0.000 0.938 148 K CB 0.058 32.414 32.500 -0.241 0.000 0.718 148 K HN 0.099 nan 8.250 nan 0.000 0.442 149 E N -0.678 119.428 120.200 -0.156 0.000 2.051 149 E HA -0.020 4.339 4.350 0.016 0.000 0.189 149 E C 1.180 177.523 176.600 -0.428 0.000 0.979 149 E CA 0.915 57.119 56.400 -0.328 0.000 0.803 149 E CB -0.021 29.387 29.700 -0.487 0.000 0.761 149 E HN 0.307 nan 8.360 nan 0.000 0.451 150 F N -0.262 119.673 119.950 -0.026 0.000 2.660 150 F HA 0.246 4.779 4.527 0.011 0.000 0.302 150 F C 1.762 177.547 175.800 -0.025 0.000 1.103 150 F CA 0.513 58.502 58.000 -0.018 0.000 1.340 150 F CB 0.260 39.253 39.000 -0.010 0.000 1.048 150 F HN 0.105 nan 8.300 nan 0.000 0.551 151 G N 0.218 109.050 108.800 0.053 0.000 2.587 151 G HA2 -0.323 3.647 3.960 0.016 0.000 0.246 151 G HA3 -0.323 3.647 3.960 0.016 0.000 0.246 151 G C 0.743 175.667 174.900 0.039 0.000 1.058 151 G CA 0.542 45.656 45.100 0.023 0.000 0.658 151 G HN 0.259 nan 8.290 nan 0.000 0.538 152 R N -0.602 119.951 120.500 0.089 0.000 2.799 152 R HA 0.574 4.923 4.340 0.016 0.000 0.270 152 R C 1.708 178.046 176.300 0.064 0.000 1.010 152 R CA -0.293 55.848 56.100 0.068 0.000 0.916 152 R CB 0.711 31.050 30.300 0.066 0.000 1.228 152 R HN 0.369 nan 8.270 nan 0.000 0.469 153 I N -1.259 119.340 120.570 0.049 0.000 2.087 153 I HA -0.043 4.137 4.170 0.016 0.000 0.231 153 I C 0.445 176.589 176.117 0.045 0.000 1.058 153 I CA 0.829 62.134 61.300 0.008 0.000 1.328 153 I CB -0.388 37.699 38.000 0.144 0.000 1.079 153 I HN 0.236 nan 8.210 nan 0.000 0.397 154 D N 1.199 121.684 120.400 0.142 0.000 2.363 154 D HA 0.199 4.849 4.640 0.016 0.000 0.240 154 D C 1.137 177.462 176.300 0.041 0.000 1.236 154 D CA 1.260 55.329 54.000 0.116 0.000 0.927 154 D CB 0.510 41.387 40.800 0.128 0.000 1.150 154 D HN 0.738 nan 8.370 nan 0.000 0.458 155 G N -0.656 108.161 108.800 0.029 0.000 2.148 155 G HA2 -0.208 3.762 3.960 0.016 0.000 0.254 155 G HA3 -0.208 3.762 3.960 0.016 0.000 0.254 155 G C -0.026 174.851 174.900 -0.040 0.000 0.981 155 G CA -0.132 44.969 45.100 0.002 0.000 0.670 155 G HN 0.274 nan 8.290 nan 0.000 0.528 156 L N -0.613 120.571 121.223 -0.066 0.000 2.334 156 L HA 0.726 5.075 4.340 0.016 0.000 0.272 156 L C 0.140 176.966 176.870 -0.074 0.000 1.020 156 L CA -0.863 53.891 54.840 -0.144 0.000 0.812 156 L CB 1.697 43.598 42.059 -0.263 0.000 1.264 156 L HN 0.038 nan 8.230 nan 0.000 0.439 157 K N 2.726 123.074 120.400 -0.086 0.000 2.367 157 K HA 0.577 4.906 4.320 0.016 0.000 0.263 157 K C -0.697 175.895 176.600 -0.015 0.000 1.000 157 K CA 0.074 56.370 56.287 0.015 0.000 0.891 157 K CB 1.095 33.588 32.500 -0.011 0.000 1.117 157 K HN 0.359 nan 8.250 nan 0.000 0.443 158 I N 1.694 122.299 120.570 0.057 0.000 2.377 158 I HA 0.444 4.624 4.170 0.016 0.000 0.293 158 I C 0.488 176.676 176.117 0.118 0.000 0.987 158 I CA -0.767 60.556 61.300 0.040 0.000 1.185 158 I CB 2.063 40.063 38.000 -0.000 0.000 1.341 158 I HN 0.588 nan 8.210 nan 0.000 0.455 159 G N 7.123 115.973 108.800 0.084 0.000 2.478 159 G HA2 0.675 4.644 3.960 0.016 0.000 0.317 159 G HA3 0.675 4.644 3.960 0.016 0.000 0.317 159 G C -0.884 174.066 174.900 0.084 0.000 1.259 159 G CA -0.496 44.666 45.100 0.103 0.000 0.933 159 G HN 0.426 nan 8.290 nan 0.000 0.478 160 L N 2.753 124.014 121.223 0.063 0.000 2.280 160 L HA 0.493 4.842 4.340 0.016 0.000 0.287 160 L C -0.538 176.333 176.870 0.003 0.000 1.023 160 L CA -0.837 54.034 54.840 0.052 0.000 0.819 160 L CB 1.634 43.691 42.059 -0.002 0.000 1.212 160 L HN 0.330 nan 8.230 nan 0.000 0.420 161 L N 3.285 124.491 121.223 -0.028 0.000 2.346 161 L HA 0.985 5.334 4.340 0.016 0.000 0.274 161 L C 0.320 176.968 176.870 -0.370 0.000 1.007 161 L CA 0.569 55.303 54.840 -0.178 0.000 0.818 161 L CB 1.714 43.682 42.059 -0.151 0.000 1.284 161 L HN 0.754 nan 8.230 nan 0.000 0.424 162 G N 3.180 111.563 108.800 -0.694 0.000 2.460 162 G HA2 -0.185 3.784 3.960 0.016 0.000 0.207 162 G HA3 -0.185 3.784 3.960 0.016 0.000 0.207 162 G C -0.871 173.866 174.900 -0.271 0.000 1.170 162 G CA -0.055 44.425 45.100 -1.034 0.000 1.151 162 G HN 0.748 nan 8.290 nan 0.000 0.575 163 D N 1.959 122.388 120.400 0.047 0.000 2.508 163 D HA 0.402 5.051 4.640 0.016 0.000 0.224 163 D C 1.854 178.200 176.300 0.076 0.000 1.171 163 D CA -0.111 53.993 54.000 0.173 0.000 1.006 163 D CB -0.303 40.697 40.800 0.333 0.000 1.073 163 D HN 0.393 nan 8.370 nan 0.000 0.513 164 L N 2.207 123.447 121.223 0.027 0.000 2.492 164 L HA 0.029 4.378 4.340 0.016 0.000 0.223 164 L C 2.325 179.270 176.870 0.125 0.000 1.132 164 L CA 0.293 55.157 54.840 0.040 0.000 0.850 164 L CB -0.056 42.014 42.059 0.017 0.000 0.966 164 L HN 0.215 nan 8.230 nan 0.000 0.454 165 K N 0.421 120.830 120.400 0.014 0.000 2.007 165 K HA -0.144 4.186 4.320 0.016 0.000 0.206 165 K C 1.656 178.192 176.600 -0.106 0.000 1.047 165 K CA 1.522 57.727 56.287 -0.137 0.000 0.937 165 K CB -0.020 32.199 32.500 -0.468 0.000 0.718 165 K HN 0.143 nan 8.250 nan 0.000 0.438 166 Y N -0.059 120.289 120.300 0.080 0.000 2.449 166 Y HA 0.286 4.845 4.550 0.015 0.000 0.254 166 Y C 0.977 176.840 175.900 -0.062 0.000 1.140 166 Y CA -0.071 58.048 58.100 0.032 0.000 1.272 166 Y CB 0.454 38.866 38.460 -0.081 0.000 1.114 166 Y HN 0.053 nan 8.280 nan 0.000 0.525 167 G N 1.898 110.659 108.800 -0.064 0.000 2.588 167 G HA2 0.105 4.075 3.960 0.016 0.000 0.297 167 G HA3 0.105 4.075 3.960 0.016 0.000 0.297 167 G C 1.046 175.607 174.900 -0.565 0.000 0.874 167 G CA -0.507 44.483 45.100 -0.184 0.000 1.607 167 G HN 0.507 nan 8.290 nan 0.000 0.486 168 R N 1.265 121.600 120.500 -0.275 0.000 2.159 168 R HA -0.171 4.178 4.340 0.016 0.000 0.237 168 R C 2.161 178.453 176.300 -0.014 0.000 1.131 168 R CA 1.859 57.879 56.100 -0.133 0.000 0.982 168 R CB -1.044 29.318 30.300 0.103 0.000 0.868 168 R HN 0.490 nan 8.270 nan 0.000 0.453 169 T N 0.060 114.634 114.554 0.033 0.000 2.746 169 T HA -0.105 4.254 4.350 0.016 0.000 0.267 169 T C 2.116 176.797 174.700 -0.033 0.000 1.039 169 T CA 1.502 63.636 62.100 0.057 0.000 1.142 169 T CB -0.589 68.369 68.868 0.150 0.000 0.866 169 T HN 0.259 nan 8.240 nan 0.000 0.444 170 V N -0.934 118.936 119.914 -0.075 0.000 2.951 170 V HA 0.085 4.215 4.120 0.016 0.000 0.255 170 V C 2.299 178.400 176.094 0.013 0.000 1.088 170 V CA 1.023 63.263 62.300 -0.100 0.000 1.109 170 V CB -1.447 30.343 31.823 -0.054 0.000 0.724 170 V HN 0.589 nan 8.190 nan 0.000 0.471 171 H N 1.006 120.082 119.070 0.010 0.000 2.357 171 H HA -0.065 4.501 4.556 0.016 0.000 0.301 171 H C 2.601 177.940 175.328 0.017 0.000 1.082 171 H CA 1.458 57.516 56.048 0.017 0.000 1.342 171 H CB 0.098 29.897 29.762 0.061 0.000 1.389 171 H HN 0.456 nan 8.280 nan 0.000 0.511 172 S N 0.699 116.490 115.700 0.153 0.000 2.357 172 S HA -0.102 4.377 4.470 0.016 0.000 0.221 172 S C 2.085 176.709 174.600 0.039 0.000 1.031 172 S CA 0.560 58.821 58.200 0.102 0.000 0.982 172 S CB -0.209 63.051 63.200 0.100 0.000 0.853 172 S HN 0.146 nan 8.310 nan 0.000 0.458 173 L N 2.130 123.332 121.223 -0.035 0.000 2.042 173 L HA -0.054 4.295 4.340 0.016 0.000 0.210 173 L C 2.316 179.145 176.870 -0.069 0.000 1.076 173 L CA 1.849 56.623 54.840 -0.110 0.000 0.749 173 L CB -1.009 40.862 42.059 -0.314 0.000 0.893 173 L HN 0.264 nan 8.230 nan 0.000 0.432 174 A N -0.922 121.865 122.820 -0.054 0.000 1.898 174 A HA -0.199 4.130 4.320 0.016 0.000 0.216 174 A C 2.132 179.705 177.584 -0.018 0.000 1.181 174 A CA 1.650 53.660 52.037 -0.045 0.000 0.620 174 A CB -0.567 18.405 19.000 -0.047 0.000 0.819 174 A HN 0.604 nan 8.150 nan 0.000 0.442 175 E N -0.111 120.094 120.200 0.009 0.000 2.077 175 E HA -0.121 4.238 4.350 0.016 0.000 0.193 175 E C 2.297 178.946 176.600 0.080 0.000 0.989 175 E CA 0.950 57.363 56.400 0.022 0.000 0.800 175 E CB -0.300 29.439 29.700 0.065 0.000 0.746 175 E HN 0.618 nan 8.360 nan 0.000 0.452 176 A N 1.483 124.401 122.820 0.163 0.000 1.898 176 A HA -0.124 4.206 4.320 0.016 0.000 0.216 176 A C 2.179 180.014 177.584 0.419 0.000 1.181 176 A CA 0.873 53.117 52.037 0.346 0.000 0.620 176 A CB -0.660 18.477 19.000 0.229 0.000 0.819 176 A HN 0.144 nan 8.150 nan 0.000 0.442 177 L N -0.326 121.030 121.223 0.221 0.000 2.447 177 L HA -0.163 4.186 4.340 0.016 0.000 0.225 177 L C 2.644 179.636 176.870 0.203 0.000 1.148 177 L CA 1.353 56.339 54.840 0.244 0.000 0.808 177 L CB -0.748 41.356 42.059 0.076 0.000 0.928 177 L HN 0.501 nan 8.230 nan 0.000 0.448 178 T N -0.108 114.455 114.554 0.016 0.000 2.778 178 T HA -0.207 4.153 4.350 0.016 0.000 0.269 178 T C 1.324 175.862 174.700 -0.271 0.000 1.050 178 T CA 1.561 63.529 62.100 -0.221 0.000 1.137 178 T CB -0.223 68.365 68.868 -0.465 0.000 0.860 178 T HN 0.319 nan 8.240 nan 0.000 0.468 179 F N -0.464 119.476 119.950 -0.018 0.000 2.811 179 F HA 0.294 4.830 4.527 0.015 0.000 0.301 179 F C 0.116 175.600 175.800 -0.526 0.000 1.151 179 F CA -0.432 57.408 58.000 -0.268 0.000 1.412 179 F CB -0.207 38.569 39.000 -0.373 0.000 1.113 179 F HN 0.151 nan 8.300 nan 0.000 0.579 180 Y N -0.581 119.805 120.300 0.143 0.000 2.468 180 Y HA 0.297 4.857 4.550 0.017 0.000 0.342 180 Y C -0.124 175.794 175.900 0.030 0.000 1.021 180 Y CA -2.354 55.797 58.100 0.084 0.000 1.079 180 Y CB 0.792 39.299 38.460 0.078 0.000 1.226 180 Y HN -0.256 nan 8.280 nan 0.000 0.460 181 D N 2.870 123.361 120.400 0.152 0.000 2.455 181 D HA 0.368 5.018 4.640 0.016 0.000 0.234 181 D C -0.995 175.350 176.300 0.075 0.000 1.224 181 D CA 0.042 54.089 54.000 0.078 0.000 0.999 181 D CB -0.154 40.679 40.800 0.054 0.000 1.072 181 D HN 0.403 nan 8.370 nan 0.000 0.514 182 V N -0.020 119.929 119.914 0.059 0.000 3.114 182 V HA 0.583 4.713 4.120 0.016 0.000 0.308 182 V C -0.496 175.608 176.094 0.016 0.000 1.168 182 V CA -1.136 61.186 62.300 0.037 0.000 1.015 182 V CB 2.061 33.905 31.823 0.036 0.000 1.050 182 V HN 0.229 nan 8.190 nan 0.000 0.433 183 E N 1.907 122.129 120.200 0.037 0.000 2.081 183 E HA 0.508 4.867 4.350 0.016 0.000 0.276 183 E C -1.304 175.312 176.600 0.027 0.000 0.950 183 E CA -0.629 55.781 56.400 0.017 0.000 0.776 183 E CB 2.016 31.798 29.700 0.136 0.000 1.094 183 E HN 0.607 nan 8.360 nan 0.000 0.402 184 L N 4.150 125.300 121.223 -0.121 0.000 2.312 184 L HA 0.304 4.654 4.340 0.016 0.000 0.281 184 L C -1.466 175.238 176.870 -0.276 0.000 1.070 184 L CA -0.252 54.537 54.840 -0.085 0.000 0.805 184 L CB 0.311 42.318 42.059 -0.087 0.000 1.174 184 L HN 0.410 nan 8.230 nan 0.000 0.434 185 Y N 5.526 125.801 120.300 -0.041 0.000 2.326 185 Y HA 0.489 5.051 4.550 0.021 0.000 0.331 185 Y C -0.800 175.076 175.900 -0.040 0.000 0.962 185 Y CA -0.945 57.132 58.100 -0.037 0.000 1.167 185 Y CB 1.438 39.880 38.460 -0.031 0.000 1.148 185 Y HN 0.259 nan 8.280 nan 0.000 0.463 186 L N 6.025 127.270 121.223 0.036 0.000 2.283 186 L HA 0.421 4.770 4.340 0.016 0.000 0.281 186 L C -0.618 176.257 176.870 0.008 0.000 1.033 186 L CA -0.991 53.852 54.840 0.006 0.000 0.848 186 L CB 0.013 42.053 42.059 -0.032 0.000 1.226 186 L HN 0.490 nan 8.230 nan 0.000 0.429 187 I N 2.927 123.498 120.570 0.001 0.000 2.315 187 I HA 0.657 4.836 4.170 0.016 0.000 0.291 187 I C 0.346 176.413 176.117 -0.084 0.000 1.006 187 I CA 0.136 61.423 61.300 -0.021 0.000 1.265 187 I CB 1.259 39.249 38.000 -0.017 0.000 1.387 187 I HN 0.676 nan 8.210 nan 0.000 0.475 188 S N 5.134 120.798 115.700 -0.060 0.000 2.611 188 S HA 0.570 5.049 4.470 0.016 0.000 0.270 188 S C -3.158 171.438 174.600 -0.007 0.000 1.131 188 S CA -1.315 56.838 58.200 -0.078 0.000 0.826 188 S CB 1.269 64.422 63.200 -0.078 0.000 1.095 188 S HN 0.177 nan 8.310 nan 0.000 0.461 189 P HA 0.272 nan 4.420 nan 0.000 0.269 189 P C 0.466 177.793 177.300 0.045 0.000 1.217 189 P CA -0.082 63.057 63.100 0.065 0.000 0.783 189 P CB 0.325 32.094 31.700 0.115 0.000 0.898 190 E N 0.638 120.861 120.200 0.040 0.000 2.338 190 E HA -0.110 4.249 4.350 0.016 0.000 0.197 190 E C 1.300 177.918 176.600 0.031 0.000 1.007 190 E CA 0.574 56.989 56.400 0.026 0.000 0.849 190 E CB -0.331 29.382 29.700 0.022 0.000 0.774 190 E HN 0.364 nan 8.360 nan 0.000 0.506 191 L N 0.045 121.303 121.223 0.058 0.000 2.418 191 L HA 0.012 4.362 4.340 0.016 0.000 0.218 191 L C 1.079 177.987 176.870 0.064 0.000 1.125 191 L CA 0.390 55.274 54.840 0.073 0.000 0.835 191 L CB 0.301 42.433 42.059 0.122 0.000 0.953 191 L HN 0.145 nan 8.230 nan 0.000 0.454 192 L N 0.077 121.337 121.223 0.063 0.000 3.209 192 L HA 0.237 4.586 4.340 0.016 0.000 0.279 192 L C 0.112 176.977 176.870 -0.008 0.000 1.301 192 L CA -0.484 54.379 54.840 0.038 0.000 1.004 192 L CB 0.056 42.199 42.059 0.141 0.000 1.402 192 L HN 0.144 nan 8.230 nan 0.000 0.577 193 R N -0.069 120.416 120.500 -0.024 0.000 2.679 193 R HA 0.334 4.684 4.340 0.016 0.000 0.269 193 R C 0.053 176.329 176.300 -0.041 0.000 1.076 193 R CA -0.646 55.436 56.100 -0.031 0.000 1.160 193 R CB 0.297 30.578 30.300 -0.031 0.000 1.054 193 R HN -0.046 nan 8.270 nan 0.000 0.507 194 M N 2.055 121.635 119.600 -0.033 0.000 2.249 194 M HA 0.139 4.628 4.480 0.016 0.000 0.340 194 M C -2.156 174.096 176.300 -0.080 0.000 1.166 194 M CA -1.916 53.366 55.300 -0.031 0.000 1.115 194 M CB 0.336 32.912 32.600 -0.040 0.000 1.606 194 M HN 0.378 nan 8.290 nan 0.000 0.448 195 P HA -0.021 nan 4.420 nan 0.000 0.256 195 P C -0.183 177.053 177.300 -0.107 0.000 1.173 195 P CA 0.449 63.485 63.100 -0.107 0.000 0.768 195 P CB 0.262 31.893 31.700 -0.116 0.000 0.758 196 R N 3.164 123.631 120.500 -0.056 0.000 2.133 196 R HA -0.281 4.068 4.340 0.016 0.000 0.245 196 R C 2.321 178.570 176.300 -0.084 0.000 1.137 196 R CA 2.042 58.107 56.100 -0.059 0.000 0.947 196 R CB -1.029 29.256 30.300 -0.025 0.000 0.865 196 R HN 0.735 nan 8.270 nan 0.000 0.437 197 H N 0.987 120.010 119.070 -0.079 0.000 2.321 197 H HA -0.173 4.392 4.556 0.016 0.000 0.295 197 H C 1.995 177.279 175.328 -0.074 0.000 1.102 197 H CA 1.854 57.859 56.048 -0.072 0.000 1.266 197 H CB -0.463 29.254 29.762 -0.074 0.000 1.363 197 H HN 0.237 nan 8.280 nan 0.000 0.492 198 I N 2.617 122.410 120.570 -1.294 0.000 2.179 198 I HA -0.210 3.970 4.170 0.016 0.000 0.242 198 I C 2.736 178.627 176.117 -0.377 0.000 1.088 198 I CA 1.573 62.338 61.300 -0.892 0.000 1.357 198 I CB -0.912 36.669 38.000 -0.699 0.000 1.051 198 I HN 0.319 nan 8.210 nan 0.000 0.409 199 V N -0.841 118.909 119.914 -0.274 0.000 2.490 199 V HA -0.206 3.923 4.120 0.016 0.000 0.250 199 V C 2.262 178.269 176.094 -0.145 0.000 1.061 199 V CA 1.573 63.770 62.300 -0.171 0.000 1.064 199 V CB -1.164 30.581 31.823 -0.130 0.000 0.670 199 V HN 0.411 nan 8.190 nan 0.000 0.461 200 E N 0.167 120.282 120.200 -0.142 0.000 2.017 200 E HA -0.210 4.149 4.350 0.016 0.000 0.193 200 E C 2.396 178.938 176.600 -0.096 0.000 0.997 200 E CA 1.439 57.781 56.400 -0.096 0.000 0.804 200 E CB -0.288 29.374 29.700 -0.064 0.000 0.757 200 E HN 0.569 nan 8.360 nan 0.000 0.448 201 E N 0.931 121.064 120.200 -0.111 0.000 2.086 201 E HA -0.209 4.150 4.350 0.016 0.000 0.200 201 E C 2.213 178.750 176.600 -0.106 0.000 1.012 201 E CA 1.004 57.348 56.400 -0.093 0.000 0.812 201 E CB -0.258 29.388 29.700 -0.090 0.000 0.743 201 E HN 0.251 nan 8.360 nan 0.000 0.453 202 L N -0.072 121.075 121.223 -0.126 0.000 2.191 202 L HA -0.161 4.188 4.340 0.016 0.000 0.212 202 L C 2.529 179.336 176.870 -0.105 0.000 1.103 202 L CA 1.048 55.816 54.840 -0.121 0.000 0.769 202 L CB -0.121 41.864 42.059 -0.122 0.000 0.908 202 L HN 0.003 nan 8.230 nan 0.000 0.438 203 R N -0.723 119.719 120.500 -0.097 0.000 2.280 203 R HA 0.000 4.350 4.340 0.016 0.000 0.195 203 R C 1.662 177.919 176.300 -0.072 0.000 0.935 203 R CA 0.166 56.216 56.100 -0.084 0.000 1.033 203 R CB 0.174 30.425 30.300 -0.082 0.000 0.964 203 R HN 0.405 nan 8.270 nan 0.000 0.489 204 E N 0.634 120.791 120.200 -0.072 0.000 2.347 204 E HA -0.115 4.245 4.350 0.016 0.000 0.196 204 E C 1.464 178.026 176.600 -0.063 0.000 1.008 204 E CA 0.706 57.071 56.400 -0.060 0.000 0.852 204 E CB 0.243 29.910 29.700 -0.054 0.000 0.783 204 E HN 0.105 nan 8.360 nan 0.000 0.505 205 K N -0.481 119.872 120.400 -0.078 0.000 2.358 205 K HA 0.068 4.397 4.320 0.016 0.000 0.200 205 K C 0.379 176.934 176.600 -0.075 0.000 1.030 205 K CA 0.570 56.807 56.287 -0.083 0.000 1.097 205 K CB 0.884 33.315 32.500 -0.116 0.000 0.862 205 K HN 0.165 nan 8.250 nan 0.000 0.534 206 G N 2.371 111.129 108.800 -0.070 0.000 2.167 206 G HA2 -0.214 3.756 3.960 0.016 0.000 0.194 206 G HA3 -0.214 3.756 3.960 0.016 0.000 0.194 206 G C -0.426 174.436 174.900 -0.064 0.000 1.027 206 G CA 0.097 45.160 45.100 -0.061 0.000 0.717 206 G HN 0.305 nan 8.290 nan 0.000 0.501 207 M N 0.737 120.292 119.600 -0.076 0.000 2.238 207 M HA 0.535 5.025 4.480 0.016 0.000 0.350 207 M C 0.514 176.758 176.300 -0.094 0.000 1.138 207 M CA -0.859 54.394 55.300 -0.078 0.000 1.040 207 M CB 0.778 33.328 32.600 -0.083 0.000 1.639 207 M HN 0.095 nan 8.290 nan 0.000 0.451 208 K N 4.890 125.232 120.400 -0.098 0.000 2.307 208 K HA 0.256 4.585 4.320 0.016 0.000 0.285 208 K C -1.713 174.762 176.600 -0.208 0.000 1.073 208 K CA -0.073 56.134 56.287 -0.134 0.000 0.996 208 K CB -0.041 32.388 32.500 -0.119 0.000 0.994 208 K HN 0.589 nan 8.250 nan 0.000 0.452 209 V N 5.571 125.364 119.914 -0.201 0.000 2.350 209 V HA 0.230 4.359 4.120 0.016 0.000 0.285 209 V C -0.550 175.401 176.094 -0.238 0.000 1.014 209 V CA -1.002 61.160 62.300 -0.231 0.000 0.831 209 V CB 1.315 33.043 31.823 -0.159 0.000 1.000 209 V HN 0.499 nan 8.190 nan 0.000 0.433 210 V N 4.945 124.656 119.914 -0.339 0.000 2.417 210 V HA 0.577 4.706 4.120 0.016 0.000 0.291 210 V C -0.135 175.883 176.094 -0.126 0.000 1.024 210 V CA -0.176 61.988 62.300 -0.228 0.000 0.861 210 V CB 1.751 33.423 31.823 -0.251 0.000 0.985 210 V HN 0.974 nan 8.190 nan 0.000 0.436 211 E N 4.388 124.545 120.200 -0.071 0.000 2.115 211 E HA 0.486 4.845 4.350 0.016 0.000 0.282 211 E C -0.448 176.149 176.600 -0.006 0.000 0.987 211 E CA -0.213 56.166 56.400 -0.035 0.000 0.797 211 E CB 1.852 31.527 29.700 -0.041 0.000 1.086 211 E HN 0.774 nan 8.360 nan 0.000 0.397 212 T N 0.382 114.945 114.554 0.016 0.000 2.887 212 T HA 0.302 4.661 4.350 0.016 0.000 0.292 212 T C 0.898 175.608 174.700 0.017 0.000 1.087 212 T CA -0.315 61.801 62.100 0.026 0.000 1.009 212 T CB 1.595 70.495 68.868 0.053 0.000 1.203 212 T HN 0.513 nan 8.240 nan 0.000 0.518 213 T N -1.241 113.324 114.554 0.019 0.000 3.034 213 T HA 0.210 4.569 4.350 0.016 0.000 0.248 213 T C 0.778 175.493 174.700 0.025 0.000 1.040 213 T CA 0.457 62.569 62.100 0.020 0.000 1.107 213 T CB -0.436 68.446 68.868 0.023 0.000 0.932 213 T HN 0.733 nan 8.240 nan 0.000 0.474 214 T N 1.699 116.268 114.554 0.025 0.000 2.744 214 T HA 0.574 4.933 4.350 0.016 0.000 0.291 214 T C 0.881 175.593 174.700 0.020 0.000 0.957 214 T CA -0.787 61.328 62.100 0.024 0.000 1.002 214 T CB 1.753 70.634 68.868 0.021 0.000 0.919 214 T HN 0.042 nan 8.240 nan 0.000 0.468 215 L N 2.219 123.453 121.223 0.018 0.000 2.056 215 L HA 0.012 4.362 4.340 0.016 0.000 0.207 215 L C 2.244 179.109 176.870 -0.008 0.000 1.078 215 L CA 1.717 56.561 54.840 0.006 0.000 0.749 215 L CB -0.660 41.407 42.059 0.013 0.000 0.901 215 L HN 0.600 nan 8.230 nan 0.000 0.433 216 E N -0.173 120.026 120.200 -0.003 0.000 2.331 216 E HA -0.227 4.132 4.350 0.016 0.000 0.199 216 E C 1.735 178.323 176.600 -0.019 0.000 1.008 216 E CA 1.130 57.522 56.400 -0.012 0.000 0.843 216 E CB -0.433 29.265 29.700 -0.003 0.000 0.761 216 E HN 0.588 nan 8.360 nan 0.000 0.507 217 D N -0.095 120.300 120.400 -0.009 0.000 2.144 217 D HA -0.104 4.545 4.640 0.016 0.000 0.199 217 D C 1.708 177.988 176.300 -0.032 0.000 0.984 217 D CA 0.892 54.889 54.000 -0.005 0.000 0.834 217 D CB 0.246 41.057 40.800 0.019 0.000 0.955 217 D HN 0.052 nan 8.370 nan 0.000 0.465 218 V N 0.247 120.122 119.914 -0.065 0.000 3.635 218 V HA 0.045 4.175 4.120 0.016 0.000 0.266 218 V C 2.092 178.059 176.094 -0.211 0.000 1.316 218 V CA -0.127 62.060 62.300 -0.189 0.000 1.060 218 V CB 0.569 32.250 31.823 -0.236 0.000 0.820 218 V HN 0.151 nan 8.190 nan 0.000 0.447 219 I N 2.195 122.693 120.570 -0.120 0.000 2.113 219 I HA -0.290 3.889 4.170 0.016 0.000 0.242 219 I C 2.531 178.583 176.117 -0.108 0.000 1.057 219 I CA 2.482 63.721 61.300 -0.103 0.000 1.314 219 I CB -1.321 36.641 38.000 -0.062 0.000 1.022 219 I HN 0.416 nan 8.210 nan 0.000 0.408 220 G N 0.110 108.855 108.800 -0.091 0.000 2.485 220 G HA2 -0.256 3.714 3.960 0.016 0.000 0.221 220 G HA3 -0.256 3.714 3.960 0.016 0.000 0.221 220 G C 1.685 176.535 174.900 -0.084 0.000 1.115 220 G CA 0.596 45.653 45.100 -0.072 0.000 0.751 220 G HN 0.421 nan 8.290 nan 0.000 0.567 221 K N -0.549 119.767 120.400 -0.141 0.000 2.358 221 K HA 0.316 4.645 4.320 0.016 0.000 0.200 221 K C 0.212 176.708 176.600 -0.174 0.000 1.030 221 K CA -0.364 55.837 56.287 -0.144 0.000 1.097 221 K CB 0.461 32.864 32.500 -0.162 0.000 0.862 221 K HN 0.216 nan 8.250 nan 0.000 0.534 222 L N 1.637 122.747 121.223 -0.187 0.000 2.397 222 L HA 0.054 4.403 4.340 0.016 0.000 0.271 222 L C 0.813 177.634 176.870 -0.083 0.000 1.148 222 L CA -0.092 54.653 54.840 -0.159 0.000 0.825 222 L CB 0.670 42.644 42.059 -0.141 0.000 1.117 222 L HN 0.094 nan 8.230 nan 0.000 0.456 223 D N 1.235 121.569 120.400 -0.110 0.000 2.338 223 D HA 0.079 4.728 4.640 0.016 0.000 0.224 223 D C 0.103 176.383 176.300 -0.034 0.000 0.967 223 D CA 1.009 54.921 54.000 -0.147 0.000 0.896 223 D CB 0.846 41.381 40.800 -0.442 0.000 1.028 223 D HN 0.179 nan 8.370 nan 0.000 0.493 224 V N 1.885 121.768 119.914 -0.052 0.000 2.540 224 V HA 0.338 4.467 4.120 0.016 0.000 0.302 224 V C -0.826 175.324 176.094 0.093 0.000 1.035 224 V CA -0.845 61.512 62.300 0.096 0.000 0.873 224 V CB 2.627 34.498 31.823 0.079 0.000 0.992 224 V HN -0.037 nan 8.190 nan 0.000 0.428 225 L N 5.546 126.849 121.223 0.134 0.000 2.345 225 L HA 0.517 4.866 4.340 0.016 0.000 0.274 225 L C -1.252 175.712 176.870 0.157 0.000 0.999 225 L CA -0.400 54.504 54.840 0.107 0.000 0.849 225 L CB 1.045 43.137 42.059 0.055 0.000 1.220 225 L HN 0.660 nan 8.230 nan 0.000 0.422 226 Y N 5.289 125.598 120.300 0.015 0.000 2.518 226 Y HA 0.577 5.136 4.550 0.015 0.000 0.344 226 Y C -0.495 175.363 175.900 -0.070 0.000 0.982 226 Y CA -0.476 57.619 58.100 -0.007 0.000 1.234 226 Y CB 0.825 39.278 38.460 -0.011 0.000 1.114 226 Y HN 0.406 nan 8.280 nan 0.000 0.515 227 V N 5.393 125.189 119.914 -0.198 0.000 2.686 227 V HA 0.438 4.567 4.120 0.016 0.000 0.295 227 V C 0.352 176.098 176.094 -0.580 0.000 1.057 227 V CA -0.170 61.995 62.300 -0.225 0.000 1.012 227 V CB 1.439 33.218 31.823 -0.075 0.000 1.006 227 V HN 0.850 nan 8.190 nan 0.000 0.477 228 T N 1.801 116.161 114.554 -0.324 0.000 2.907 228 T HA 0.639 4.998 4.350 0.016 0.000 0.290 228 T C -0.540 174.167 174.700 0.013 0.000 1.066 228 T CA -0.947 60.963 62.100 -0.317 0.000 1.012 228 T CB 2.005 70.843 68.868 -0.051 0.000 1.184 228 T HN 0.688 nan 8.240 nan 0.000 0.522 229 R N 0.749 121.309 120.500 0.100 0.000 2.474 229 R HA 0.566 4.915 4.340 0.016 0.000 0.295 229 R C -0.413 176.055 176.300 0.280 0.000 0.980 229 R CA -0.907 55.338 56.100 0.241 0.000 0.934 229 R CB 0.707 31.146 30.300 0.231 0.000 1.101 229 R HN 0.728 nan 8.270 nan 0.000 0.469 230 I N 4.903 125.655 120.570 0.304 0.000 2.505 230 I HA -0.035 4.145 4.170 0.016 0.000 0.287 230 I C 0.611 176.935 176.117 0.345 0.000 1.104 230 I CA 0.056 61.597 61.300 0.403 0.000 1.387 230 I CB 1.137 39.381 38.000 0.406 0.000 1.404 230 I HN 0.441 nan 8.210 nan 0.000 0.528 231 Q N 6.904 126.950 119.800 0.410 0.000 3.034 231 Q HA -0.070 4.279 4.340 0.016 0.000 0.249 231 Q C 1.316 177.492 176.000 0.293 0.000 1.282 231 Q CA 0.157 56.120 55.803 0.267 0.000 0.918 231 Q CB -0.377 28.475 28.738 0.191 0.000 1.772 231 Q HN 0.568 nan 8.270 nan 0.000 0.498 232 K N 1.992 122.447 120.400 0.093 0.000 2.107 232 K HA -0.236 4.093 4.320 0.016 0.000 0.211 232 K C 1.567 178.144 176.600 -0.039 0.000 1.049 232 K CA 1.874 58.011 56.287 -0.249 0.000 0.927 232 K CB 0.264 32.313 32.500 -0.751 0.000 0.714 232 K HN 0.387 nan 8.250 nan 0.000 0.452 233 E N 0.278 120.452 120.200 -0.043 0.000 2.472 233 E HA -0.178 4.181 4.350 0.016 0.000 0.200 233 E C 1.041 177.610 176.600 -0.051 0.000 1.046 233 E CA 0.759 57.137 56.400 -0.037 0.000 0.871 233 E CB 0.078 29.762 29.700 -0.027 0.000 0.806 233 E HN 0.316 nan 8.360 nan 0.000 0.533 234 R N -0.017 120.408 120.500 -0.125 0.000 2.282 234 R HA 0.211 4.560 4.340 0.016 0.000 0.195 234 R C 0.270 176.227 176.300 -0.572 0.000 0.909 234 R CA -0.167 55.708 56.100 -0.374 0.000 1.039 234 R CB -0.283 29.646 30.300 -0.618 0.000 1.015 234 R HN 0.090 nan 8.270 nan 0.000 0.513 235 F N 2.040 121.724 119.950 -0.443 0.000 2.506 235 F HA 0.109 4.645 4.527 0.015 0.000 0.351 235 F C -0.786 174.957 175.800 -0.094 0.000 1.136 235 F CA -1.704 56.145 58.000 -0.252 0.000 1.298 235 F CB 0.036 39.008 39.000 -0.046 0.000 1.145 235 F HN -0.149 nan 8.300 nan 0.000 0.593 236 P HA -0.107 nan 4.420 nan 0.000 0.216 236 P C -0.937 176.428 177.300 0.109 0.000 1.150 236 P CA 1.668 64.833 63.100 0.108 0.000 0.843 236 P CB 0.022 31.799 31.700 0.128 0.000 0.787 237 D N -4.028 116.464 120.400 0.153 0.000 2.692 237 D HA -0.006 4.644 4.640 0.016 0.000 0.290 237 D C 0.731 177.112 176.300 0.134 0.000 1.281 237 D CA -0.700 53.367 54.000 0.112 0.000 0.804 237 D CB -0.006 40.846 40.800 0.086 0.000 1.331 237 D HN -0.115 nan 8.370 nan 0.000 0.432 238 E N 0.366 120.624 120.200 0.095 0.000 2.110 238 E HA -0.268 4.091 4.350 0.016 0.000 0.193 238 E C 1.169 177.832 176.600 0.105 0.000 0.988 238 E CA 1.647 58.116 56.400 0.116 0.000 0.804 238 E CB -0.224 29.529 29.700 0.089 0.000 0.745 238 E HN 0.542 nan 8.360 nan 0.000 0.458 239 Q N 0.577 120.420 119.800 0.072 0.000 2.096 239 Q HA -0.138 4.211 4.340 0.016 0.000 0.204 239 Q C 2.144 178.171 176.000 0.045 0.000 0.982 239 Q CA 1.898 57.726 55.803 0.042 0.000 0.850 239 Q CB -0.058 28.706 28.738 0.045 0.000 0.901 239 Q HN 0.328 nan 8.270 nan 0.000 0.422 240 E N -0.583 119.689 120.200 0.119 0.000 2.204 240 E HA -0.184 4.175 4.350 0.016 0.000 0.195 240 E C 1.683 178.350 176.600 0.111 0.000 0.990 240 E CA 0.928 57.453 56.400 0.209 0.000 0.821 240 E CB -0.226 29.698 29.700 0.374 0.000 0.750 240 E HN 0.525 nan 8.360 nan 0.000 0.477 241 Y N 0.938 121.070 120.300 -0.281 0.000 2.314 241 Y HA 0.038 4.597 4.550 0.015 0.000 0.294 241 Y C 1.994 177.663 175.900 -0.385 0.000 1.119 241 Y CA 0.703 58.312 58.100 -0.818 0.000 1.179 241 Y CB -0.280 37.678 38.460 -0.836 0.000 1.025 241 Y HN -0.111 nan 8.280 nan 0.000 0.541 242 L N 0.442 121.362 121.223 -0.505 0.000 2.265 242 L HA -0.168 4.181 4.340 0.016 0.000 0.215 242 L C 2.024 178.694 176.870 -0.332 0.000 1.117 242 L CA 1.330 55.881 54.840 -0.482 0.000 0.782 242 L CB -0.433 41.506 42.059 -0.201 0.000 0.914 242 L HN 0.161 nan 8.230 nan 0.000 0.441 243 K N -0.155 120.119 120.400 -0.211 0.000 2.432 243 K HA -0.023 4.306 4.320 0.016 0.000 0.196 243 K C 1.392 177.942 176.600 -0.084 0.000 1.038 243 K CA 0.942 57.170 56.287 -0.100 0.000 0.986 243 K CB 0.306 32.800 32.500 -0.011 0.000 0.782 243 K HN 0.357 nan 8.250 nan 0.000 0.485 244 V N -2.359 117.463 119.914 -0.152 0.000 3.398 244 V HA 0.190 4.319 4.120 0.016 0.000 0.298 244 V C 0.359 176.359 176.094 -0.156 0.000 1.496 244 V CA -0.703 61.565 62.300 -0.053 0.000 1.044 244 V CB -0.251 31.646 31.823 0.123 0.000 0.880 244 V HN 0.010 nan 8.190 nan 0.000 0.443 245 K N 1.949 122.112 120.400 -0.396 0.000 2.518 245 K HA 0.248 4.577 4.320 0.016 0.000 0.276 245 K C 1.168 177.637 176.600 -0.219 0.000 0.974 245 K CA 1.006 57.020 56.287 -0.455 0.000 0.986 245 K CB 0.242 32.369 32.500 -0.621 0.000 0.901 245 K HN 0.904 nan 8.250 nan 0.000 0.497 246 G N 2.564 111.251 108.800 -0.188 0.000 2.424 246 G HA2 -0.253 3.717 3.960 0.016 0.000 0.290 246 G HA3 -0.253 3.717 3.960 0.016 0.000 0.290 246 G C -0.045 174.776 174.900 -0.133 0.000 0.912 246 G CA 0.928 45.923 45.100 -0.175 0.000 1.142 246 G HN 0.479 nan 8.290 nan 0.000 0.501 247 S N -0.232 115.405 115.700 -0.105 0.000 2.484 247 S HA 0.547 5.026 4.470 0.016 0.000 0.242 247 S C -0.421 174.296 174.600 0.194 0.000 1.158 247 S CA 0.101 58.323 58.200 0.037 0.000 1.162 247 S CB -0.093 63.151 63.200 0.075 0.000 0.850 247 S HN 1.178 nan 8.310 nan 0.000 0.477 248 Y N -1.497 118.821 120.300 0.029 0.000 2.643 248 Y HA 0.592 5.150 4.550 0.013 0.000 0.347 248 Y C -1.464 174.458 175.900 0.036 0.000 1.208 248 Y CA -1.089 57.031 58.100 0.033 0.000 1.245 248 Y CB 0.482 38.965 38.460 0.039 0.000 1.369 248 Y HN 0.074 nan 8.280 nan 0.000 0.487 249 Q N 2.237 122.149 119.800 0.186 0.000 2.545 249 Q HA 0.678 5.028 4.340 0.016 0.000 0.273 249 Q C -2.432 173.645 176.000 0.128 0.000 0.975 249 Q CA -0.946 54.923 55.803 0.111 0.000 0.876 249 Q CB 3.067 31.828 28.738 0.037 0.000 1.472 249 Q HN 0.807 nan 8.270 nan 0.000 0.389 250 V N 4.380 124.363 119.914 0.116 0.000 2.417 250 V HA 0.605 4.734 4.120 0.016 0.000 0.291 250 V C -0.168 175.987 176.094 0.101 0.000 1.024 250 V CA -0.346 62.009 62.300 0.093 0.000 0.861 250 V CB 1.277 33.150 31.823 0.083 0.000 0.985 250 V HN 0.872 nan 8.190 nan 0.000 0.436 251 N N 3.701 122.445 118.700 0.072 0.000 3.344 251 N HA 0.423 5.173 4.740 0.016 0.000 0.296 251 N C 0.488 176.008 175.510 0.016 0.000 1.571 251 N CA -0.981 52.102 53.050 0.054 0.000 0.844 251 N CB 1.928 40.422 38.487 0.011 0.000 1.718 251 N HN 0.257 nan 8.380 nan 0.000 0.589 252 L N 0.063 121.272 121.223 -0.023 0.000 2.083 252 L HA -0.124 4.225 4.340 0.016 0.000 0.209 252 L C 2.769 179.635 176.870 -0.006 0.000 1.083 252 L CA 1.489 56.325 54.840 -0.006 0.000 0.752 252 L CB -0.519 41.526 42.059 -0.024 0.000 0.899 252 L HN 0.696 nan 8.230 nan 0.000 0.433 253 K N 0.641 121.030 120.400 -0.019 0.000 2.009 253 K HA -0.191 4.139 4.320 0.016 0.000 0.210 253 K C 2.107 178.706 176.600 -0.002 0.000 1.049 253 K CA 2.093 58.374 56.287 -0.010 0.000 0.929 253 K CB -0.175 32.318 32.500 -0.011 0.000 0.714 253 K HN 0.260 nan 8.250 nan 0.000 0.440 254 V N -0.413 119.502 119.914 0.002 0.000 2.469 254 V HA -0.170 3.959 4.120 0.016 0.000 0.251 254 V C 1.794 177.878 176.094 -0.017 0.000 1.064 254 V CA 1.340 63.640 62.300 0.001 0.000 1.066 254 V CB -0.557 31.274 31.823 0.014 0.000 0.667 254 V HN 0.175 nan 8.190 nan 0.000 0.461 255 L N 0.661 121.871 121.223 -0.021 0.000 2.650 255 L HA 0.157 4.506 4.340 0.016 0.000 0.235 255 L C 2.331 179.192 176.870 -0.015 0.000 1.149 255 L CA 1.059 55.868 54.840 -0.051 0.000 0.887 255 L CB -1.232 40.798 42.059 -0.049 0.000 1.021 255 L HN 0.486 nan 8.230 nan 0.000 0.441 256 E N -0.030 120.169 120.200 -0.002 0.000 2.072 256 E HA -0.170 4.189 4.350 0.016 0.000 0.191 256 E C 0.965 177.569 176.600 0.007 0.000 0.985 256 E CA 0.976 57.382 56.400 0.010 0.000 0.801 256 E CB 0.021 29.725 29.700 0.006 0.000 0.750 256 E HN 0.419 nan 8.360 nan 0.000 0.452 257 K N 0.515 120.911 120.400 -0.007 0.000 2.684 257 K HA 0.326 4.655 4.320 0.016 0.000 0.215 257 K C -0.429 176.158 176.600 -0.022 0.000 1.073 257 K CA -0.340 55.941 56.287 -0.011 0.000 1.197 257 K CB 1.145 33.636 32.500 -0.015 0.000 0.955 257 K HN -0.034 nan 8.250 nan 0.000 0.473 258 A N 1.267 124.072 122.820 -0.025 0.000 2.324 258 A HA 0.358 4.688 4.320 0.016 0.000 0.330 258 A C -0.403 177.193 177.584 0.019 0.000 1.165 258 A CA -0.801 51.208 52.037 -0.046 0.000 0.813 258 A CB 0.647 19.556 19.000 -0.152 0.000 1.197 258 A HN 0.195 nan 8.150 nan 0.000 0.484 259 K N 1.002 121.420 120.400 0.030 0.000 2.469 259 K HA -0.005 4.324 4.320 0.016 0.000 0.274 259 K C -0.143 176.573 176.600 0.193 0.000 0.983 259 K CA 0.434 56.769 56.287 0.081 0.000 0.974 259 K CB 0.460 32.999 32.500 0.064 0.000 0.913 259 K HN 0.732 nan 8.250 nan 0.000 0.493 260 D N 1.438 121.932 120.400 0.156 0.000 2.178 260 D HA -0.180 4.469 4.640 0.016 0.000 0.201 260 D C 1.494 177.882 176.300 0.147 0.000 0.980 260 D CA 1.168 55.257 54.000 0.149 0.000 0.842 260 D CB 0.242 41.077 40.800 0.058 0.000 0.948 260 D HN 0.558 nan 8.370 nan 0.000 0.472 261 E N 1.206 121.504 120.200 0.163 0.000 2.479 261 E HA -0.053 4.307 4.350 0.016 0.000 0.193 261 E C 0.631 177.413 176.600 0.305 0.000 1.049 261 E CA -0.271 56.239 56.400 0.182 0.000 0.870 261 E CB -0.492 29.321 29.700 0.188 0.000 0.944 261 E HN 0.260 nan 8.360 nan 0.000 0.492 262 L N 2.541 123.960 121.223 0.326 0.000 2.578 262 L HA 0.055 4.404 4.340 0.016 0.000 0.279 262 L C -0.337 176.781 176.870 0.413 0.000 1.227 262 L CA 0.590 55.606 54.840 0.293 0.000 0.900 262 L CB 0.317 42.423 42.059 0.079 0.000 1.144 262 L HN -0.116 nan 8.230 nan 0.000 0.496 263 R N 6.032 126.763 120.500 0.384 0.000 2.534 263 R HA 0.500 4.849 4.340 0.016 0.000 0.301 263 R C -0.892 175.562 176.300 0.257 0.000 0.961 263 R CA -0.766 55.520 56.100 0.309 0.000 0.871 263 R CB 1.720 32.170 30.300 0.251 0.000 1.170 263 R HN 0.663 nan 8.270 nan 0.000 0.446 264 I N 4.594 125.299 120.570 0.226 0.000 2.377 264 I HA 0.400 4.579 4.170 0.016 0.000 0.293 264 I C -0.522 175.755 176.117 0.268 0.000 0.987 264 I CA -0.551 60.881 61.300 0.220 0.000 1.185 264 I CB 1.140 39.273 38.000 0.222 0.000 1.341 264 I HN 0.593 nan 8.210 nan 0.000 0.455 265 M N 6.749 126.459 119.600 0.183 0.000 2.777 265 M HA 0.472 4.961 4.480 0.016 0.000 0.307 265 M C -1.088 175.129 176.300 -0.138 0.000 1.228 265 M CA -0.760 54.607 55.300 0.111 0.000 0.871 265 M CB 2.086 34.767 32.600 0.135 0.000 1.721 265 M HN 0.484 nan 8.290 nan 0.000 0.487 266 H N 1.418 120.262 119.070 -0.377 0.000 3.163 266 H HA 0.193 4.757 4.556 0.014 0.000 0.322 266 H C -2.603 172.490 175.328 -0.391 0.000 1.047 266 H CA -1.096 54.636 56.048 -0.527 0.000 1.418 266 H CB 2.113 31.583 29.762 -0.486 0.000 2.016 266 H HN 0.328 nan 8.280 nan 0.000 0.454 267 P HA -0.041 nan 4.420 nan 0.000 0.222 267 P C 0.073 177.461 177.300 0.147 0.000 1.147 267 P CA 0.505 63.612 63.100 0.013 0.000 0.790 267 P CB 1.116 32.833 31.700 0.028 0.000 0.780 268 L N -2.472 118.980 121.223 0.381 0.000 0.585 268 L HA -0.096 4.254 4.340 0.016 0.000 0.356 268 L C -2.233 174.717 176.870 0.133 0.000 0.973 268 L CA -0.747 54.140 54.840 0.078 0.000 1.223 268 L CB -1.829 40.196 42.059 -0.056 0.000 0.012 268 L HN 0.074 nan 8.230 nan 0.000 0.091 269 P HA 0.276 nan 4.420 nan 0.000 0.276 269 P C -1.398 175.842 177.300 -0.100 0.000 1.252 269 P CA -0.444 62.638 63.100 -0.029 0.000 0.802 269 P CB 0.859 32.569 31.700 0.017 0.000 1.035 270 R N 0.225 120.559 120.500 -0.277 0.000 2.664 270 R HA 0.543 4.892 4.340 0.016 0.000 0.286 270 R C -0.030 176.207 176.300 -0.104 0.000 0.967 270 R CA -0.942 54.989 56.100 -0.281 0.000 0.933 270 R CB 1.040 31.002 30.300 -0.564 0.000 1.146 270 R HN 0.121 nan 8.270 nan 0.000 0.468 271 V N 0.593 120.483 119.914 -0.040 0.000 2.543 271 V HA -0.029 4.100 4.120 0.016 0.000 0.232 271 V C 0.727 176.786 176.094 -0.059 0.000 1.087 271 V CA 1.550 63.829 62.300 -0.034 0.000 1.113 271 V CB -0.174 31.645 31.823 -0.006 0.000 0.779 271 V HN 1.073 nan 8.190 nan 0.000 0.495 272 D N -0.927 119.435 120.400 -0.063 0.000 2.480 272 D HA -0.067 4.582 4.640 0.016 0.000 0.276 272 D C 1.376 177.632 176.300 -0.074 0.000 1.294 272 D CA 0.405 54.357 54.000 -0.080 0.000 0.829 272 D CB -0.576 40.179 40.800 -0.074 0.000 1.242 272 D HN 0.520 nan 8.370 nan 0.000 0.513 273 E N 1.303 121.462 120.200 -0.068 0.000 2.409 273 E HA -0.070 4.289 4.350 0.016 0.000 0.198 273 E C 0.421 177.047 176.600 0.043 0.000 1.024 273 E CA 0.410 56.783 56.400 -0.045 0.000 0.861 273 E CB 0.308 30.022 29.700 0.023 0.000 0.788 273 E HN 0.407 nan 8.360 nan 0.000 0.521 274 I N 2.494 123.060 120.570 -0.005 0.000 2.493 274 I HA 0.095 4.274 4.170 0.016 0.000 0.279 274 I C -0.154 175.973 176.117 0.016 0.000 1.045 274 I CA -0.871 60.424 61.300 -0.008 0.000 1.106 274 I CB 1.262 39.162 38.000 -0.167 0.000 1.216 274 I HN 0.051 nan 8.210 nan 0.000 0.459 275 H N 8.866 127.941 119.070 0.009 0.000 3.001 275 H HA 0.069 4.637 4.556 0.020 0.000 0.334 275 H C -1.565 173.796 175.328 0.054 0.000 1.034 275 H CA -0.819 55.243 56.048 0.024 0.000 1.420 275 H CB 1.536 31.317 29.762 0.031 0.000 1.405 275 H HN 0.361 nan 8.280 nan 0.000 0.593 276 P HA -0.158 nan 4.420 nan 0.000 0.226 276 P C 0.894 178.375 177.300 0.303 0.000 1.146 276 P CA 1.165 64.353 63.100 0.146 0.000 0.773 276 P CB 0.034 31.740 31.700 0.010 0.000 0.772 277 E N 0.065 120.600 120.200 0.559 0.000 2.274 277 E HA -0.067 4.292 4.350 0.016 0.000 0.194 277 E C 1.636 178.348 176.600 0.186 0.000 0.996 277 E CA 0.705 57.261 56.400 0.259 0.000 0.840 277 E CB -0.943 28.779 29.700 0.038 0.000 0.772 277 E HN 0.050 nan 8.360 nan 0.000 0.491 278 V N 2.284 122.336 119.914 0.230 0.000 2.626 278 V HA -0.213 3.916 4.120 0.016 0.000 0.252 278 V C 1.517 177.754 176.094 0.239 0.000 1.067 278 V CA 1.974 64.408 62.300 0.223 0.000 1.081 278 V CB -0.604 31.368 31.823 0.249 0.000 0.686 278 V HN 0.191 nan 8.190 nan 0.000 0.468 279 D N 0.612 121.170 120.400 0.263 0.000 2.126 279 D HA -0.215 4.434 4.640 0.016 0.000 0.190 279 D C 1.993 178.356 176.300 0.105 0.000 1.001 279 D CA 1.765 55.899 54.000 0.223 0.000 0.841 279 D CB -0.510 40.438 40.800 0.246 0.000 0.949 279 D HN 0.514 nan 8.370 nan 0.000 0.446 280 N N -0.257 118.498 118.700 0.091 0.000 2.459 280 N HA -0.061 4.688 4.740 0.016 0.000 0.181 280 N C 0.336 175.861 175.510 0.025 0.000 1.046 280 N CA 0.438 53.514 53.050 0.044 0.000 0.904 280 N CB 0.204 38.715 38.487 0.040 0.000 0.964 280 N HN 0.278 nan 8.380 nan 0.000 0.444 281 T N -1.072 113.514 114.554 0.053 0.000 2.856 281 T HA 0.076 4.436 4.350 0.016 0.000 0.306 281 T C 0.881 175.566 174.700 -0.026 0.000 1.062 281 T CA -0.209 61.912 62.100 0.034 0.000 1.083 281 T CB 1.164 70.111 68.868 0.131 0.000 0.984 281 T HN -0.012 nan 8.240 nan 0.000 0.542 282 K N 0.175 120.501 120.400 -0.123 0.000 2.439 282 K HA -0.060 4.269 4.320 0.016 0.000 0.197 282 K C 1.944 178.445 176.600 -0.166 0.000 1.041 282 K CA 0.616 56.800 56.287 -0.172 0.000 0.970 282 K CB -0.137 32.227 32.500 -0.226 0.000 0.773 282 K HN 0.611 nan 8.250 nan 0.000 0.479 283 H N 0.674 119.747 119.070 0.004 0.000 2.363 283 H HA 0.077 4.635 4.556 0.003 0.000 0.301 283 H C 0.744 176.082 175.328 0.016 0.000 1.074 283 H CA 0.633 56.699 56.048 0.029 0.000 1.354 283 H CB -0.171 29.632 29.762 0.068 0.000 1.397 283 H HN 0.106 nan 8.280 nan 0.000 0.516 284 A N 1.805 124.689 122.820 0.106 0.000 2.524 284 A HA 0.249 4.578 4.320 0.016 0.000 0.250 284 A C 1.279 178.685 177.584 -0.298 0.000 1.078 284 A CA 0.215 52.175 52.037 -0.128 0.000 0.761 284 A CB -0.604 18.220 19.000 -0.293 0.000 1.012 284 A HN 0.579 nan 8.150 nan 0.000 0.500 285 I N -0.646 119.733 120.570 -0.318 0.000 4.219 285 I HA 0.175 4.355 4.170 0.016 0.000 0.329 285 I C 0.573 176.584 176.117 -0.177 0.000 1.427 285 I CA -0.278 60.898 61.300 -0.208 0.000 1.151 285 I CB -0.229 37.731 38.000 -0.067 0.000 1.369 285 I HN 0.606 nan 8.210 nan 0.000 0.521 286 Y N 0.195 120.429 120.300 -0.111 0.000 2.274 286 Y HA 0.045 4.603 4.550 0.013 0.000 0.290 286 Y C 1.739 177.476 175.900 -0.271 0.000 1.145 286 Y CA 1.047 59.005 58.100 -0.238 0.000 1.203 286 Y CB -1.356 36.862 38.460 -0.403 0.000 0.984 286 Y HN 0.095 nan 8.280 nan 0.000 0.533 287 F N 0.638 120.564 119.950 -0.040 0.000 2.456 287 F HA 0.086 4.621 4.527 0.013 0.000 0.298 287 F C 2.133 177.950 175.800 0.029 0.000 1.104 287 F CA 0.490 58.500 58.000 0.015 0.000 1.435 287 F CB -0.356 38.625 39.000 -0.032 0.000 1.078 287 F HN -0.048 nan 8.300 nan 0.000 0.546 288 R N -0.350 120.218 120.500 0.114 0.000 2.153 288 R HA -0.101 4.248 4.340 0.016 0.000 0.218 288 R C 2.091 178.492 176.300 0.169 0.000 1.072 288 R CA 0.724 56.877 56.100 0.089 0.000 0.990 288 R CB -0.363 29.928 30.300 -0.014 0.000 0.889 288 R HN 0.340 nan 8.270 nan 0.000 0.452 289 Q N 0.825 120.701 119.800 0.126 0.000 2.084 289 Q HA -0.131 4.219 4.340 0.016 0.000 0.202 289 Q C 1.983 178.066 176.000 0.139 0.000 0.978 289 Q CA 1.409 57.293 55.803 0.134 0.000 0.844 289 Q CB 0.174 28.974 28.738 0.103 0.000 0.898 289 Q HN 0.150 nan 8.270 nan 0.000 0.426 290 V N 0.751 120.757 119.914 0.154 0.000 2.287 290 V HA -0.259 3.870 4.120 0.016 0.000 0.248 290 V C 2.007 178.183 176.094 0.137 0.000 1.053 290 V CA 2.003 64.389 62.300 0.145 0.000 1.027 290 V CB -0.803 31.147 31.823 0.211 0.000 0.646 290 V HN 0.453 nan 8.190 nan 0.000 0.447 291 F N 2.160 122.137 119.950 0.046 0.000 2.091 291 F HA -0.249 4.289 4.527 0.018 0.000 0.299 291 F C 2.286 178.067 175.800 -0.033 0.000 1.103 291 F CA 2.135 60.144 58.000 0.016 0.000 1.228 291 F CB -0.408 38.612 39.000 0.033 0.000 0.984 291 F HN 0.226 nan 8.300 nan 0.000 0.477 292 N N 0.696 119.503 118.700 0.178 0.000 2.519 292 N HA -0.096 4.654 4.740 0.016 0.000 0.186 292 N C 2.043 177.376 175.510 -0.296 0.000 1.062 292 N CA 1.009 54.024 53.050 -0.059 0.000 0.910 292 N CB -1.013 37.544 38.487 0.116 0.000 0.958 292 N HN 0.517 nan 8.380 nan 0.000 0.445 293 G N 0.752 109.430 108.800 -0.203 0.000 2.432 293 G HA2 -0.174 3.795 3.960 0.016 0.000 0.219 293 G HA3 -0.174 3.795 3.960 0.016 0.000 0.219 293 G C 1.670 176.369 174.900 -0.336 0.000 1.135 293 G CA 0.686 45.639 45.100 -0.245 0.000 0.767 293 G HN 0.206 nan 8.290 nan 0.000 0.550 294 V N 2.386 122.091 119.914 -0.349 0.000 2.270 294 V HA -0.092 4.037 4.120 0.016 0.000 0.245 294 V C 0.500 176.395 176.094 -0.331 0.000 1.043 294 V CA 2.143 64.243 62.300 -0.333 0.000 1.014 294 V CB -1.274 30.348 31.823 -0.336 0.000 0.645 294 V HN 0.325 nan 8.190 nan 0.000 0.447 295 P HA -0.079 nan 4.420 nan 0.000 0.218 295 P C 1.889 178.980 177.300 -0.348 0.000 1.149 295 P CA 1.298 64.206 63.100 -0.321 0.000 0.817 295 P CB 0.002 31.512 31.700 -0.317 0.000 0.785 296 V N 0.573 120.218 119.914 -0.448 0.000 2.358 296 V HA -0.148 3.981 4.120 0.016 0.000 0.246 296 V C 2.821 178.743 176.094 -0.287 0.000 1.047 296 V CA 1.827 63.903 62.300 -0.374 0.000 1.035 296 V CB -1.104 30.492 31.823 -0.378 0.000 0.658 296 V HN 0.015 nan 8.190 nan 0.000 0.452 297 R N -0.926 119.358 120.500 -0.361 0.000 2.148 297 R HA -0.001 4.349 4.340 0.016 0.000 0.223 297 R C 2.294 178.471 176.300 -0.204 0.000 1.088 297 R CA 1.273 57.119 56.100 -0.423 0.000 0.985 297 R CB -0.262 29.518 30.300 -0.866 0.000 0.880 297 R HN 0.449 nan 8.270 nan 0.000 0.451 298 M N -0.654 118.830 119.600 -0.194 0.000 2.132 298 M HA -0.091 4.398 4.480 0.016 0.000 0.263 298 M C 2.381 178.604 176.300 -0.127 0.000 1.065 298 M CA 1.657 56.885 55.300 -0.120 0.000 1.122 298 M CB -0.192 32.333 32.600 -0.125 0.000 1.365 298 M HN 0.252 nan 8.290 nan 0.000 0.411 299 A N 0.574 123.291 122.820 -0.170 0.000 1.877 299 A HA -0.143 4.187 4.320 0.016 0.000 0.216 299 A C 2.092 179.562 177.584 -0.191 0.000 1.186 299 A CA 1.392 53.308 52.037 -0.201 0.000 0.620 299 A CB -0.968 17.909 19.000 -0.205 0.000 0.822 299 A HN 0.440 nan 8.150 nan 0.000 0.443 300 L N -0.762 120.391 121.223 -0.117 0.000 2.046 300 L HA -0.195 4.155 4.340 0.016 0.000 0.208 300 L C 2.639 179.546 176.870 0.061 0.000 1.077 300 L CA 1.183 56.015 54.840 -0.014 0.000 0.747 300 L CB -0.546 41.581 42.059 0.113 0.000 0.896 300 L HN 0.401 nan 8.230 nan 0.000 0.432 301 L N -0.614 120.659 121.223 0.083 0.000 2.017 301 L HA -0.197 4.153 4.340 0.016 0.000 0.208 301 L C 2.891 179.785 176.870 0.041 0.000 1.073 301 L CA 1.260 56.163 54.840 0.104 0.000 0.745 301 L CB -0.733 41.399 42.059 0.121 0.000 0.894 301 L HN 0.229 nan 8.230 nan 0.000 0.432 302 A N 0.189 122.993 122.820 -0.027 0.000 1.865 302 A HA -0.192 4.137 4.320 0.016 0.000 0.217 302 A C 2.259 179.806 177.584 -0.062 0.000 1.191 302 A CA 1.577 53.575 52.037 -0.067 0.000 0.623 302 A CB -0.840 18.037 19.000 -0.204 0.000 0.826 302 A HN 0.328 nan 8.150 nan 0.000 0.444 303 L N -0.734 120.412 121.223 -0.128 0.000 1.970 303 L HA -0.194 4.155 4.340 0.016 0.000 0.212 303 L C 2.516 179.457 176.870 0.119 0.000 1.071 303 L CA 1.470 56.231 54.840 -0.131 0.000 0.751 303 L CB -0.631 41.115 42.059 -0.521 0.000 0.889 303 L HN 0.251 nan 8.230 nan 0.000 0.432 304 V N -0.124 119.893 119.914 0.172 0.000 2.626 304 V HA -0.228 3.902 4.120 0.016 0.000 0.252 304 V C 2.091 178.270 176.094 0.142 0.000 1.067 304 V CA 1.336 63.773 62.300 0.229 0.000 1.081 304 V CB -0.178 31.782 31.823 0.228 0.000 0.686 304 V HN 0.350 nan 8.190 nan 0.000 0.468 305 L N 0.033 121.317 121.223 0.101 0.000 2.558 305 L HA 0.288 4.638 4.340 0.016 0.000 0.225 305 L C 1.557 178.475 176.870 0.080 0.000 1.128 305 L CA 0.751 55.640 54.840 0.080 0.000 0.868 305 L CB -0.377 41.724 42.059 0.070 0.000 1.006 305 L HN 0.498 nan 8.230 nan 0.000 0.454 306 G N 0.832 109.686 108.800 0.090 0.000 2.314 306 G HA2 -0.243 3.726 3.960 0.016 0.000 0.292 306 G HA3 -0.243 3.726 3.960 0.016 0.000 0.292 306 G C 0.564 175.509 174.900 0.074 0.000 1.059 306 G CA 0.426 45.579 45.100 0.088 0.000 0.982 306 G HN 0.334 nan 8.290 nan 0.000 0.505 307 V N -2.619 117.333 119.914 0.064 0.000 3.528 307 V HA 0.694 4.824 4.120 0.016 0.000 0.294 307 V C 1.034 177.184 176.094 0.093 0.000 1.404 307 V CA 0.840 63.201 62.300 0.102 0.000 1.065 307 V CB -0.661 31.249 31.823 0.145 0.000 0.904 307 V HN 1.147 nan 8.190 nan 0.000 0.435 308 I N 0.000 120.555 120.570 -0.024 0.000 2.984 308 I HA 0.000 4.179 4.170 0.016 0.000 0.288 308 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 308 I CB 0.000 37.786 38.000 -0.356 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494