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 7mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 I N 1.301 121.802 120.570 -0.115 0.000 2.918 2 I HA 0.449 4.619 4.170 -0.001 0.000 0.316 2 I C -0.311 175.761 176.117 -0.076 0.000 1.001 2 I CA 0.025 61.270 61.300 -0.091 0.000 1.142 2 I CB 1.688 39.603 38.000 -0.141 0.000 1.356 2 I HN 0.804 nan 8.210 nan 0.000 0.524 3 E N 4.572 124.744 120.200 -0.047 0.000 2.134 3 E HA 0.345 4.695 4.350 -0.001 0.000 0.278 3 E C -1.351 175.237 176.600 -0.019 0.000 0.959 3 E CA -0.634 55.751 56.400 -0.026 0.000 0.783 3 E CB 0.782 30.475 29.700 -0.012 0.000 1.095 3 E HN 0.295 nan 8.360 nan 0.000 0.399 4 I N 5.146 125.717 120.570 0.002 0.000 2.331 4 I HA 0.131 4.300 4.170 -0.001 0.000 0.292 4 I C 1.016 177.169 176.117 0.060 0.000 0.998 4 I CA -0.003 61.321 61.300 0.041 0.000 1.267 4 I CB 1.317 39.369 38.000 0.086 0.000 1.386 4 I HN 0.669 nan 8.210 nan 0.000 0.476 5 K N 2.299 122.741 120.400 0.069 0.000 2.202 5 K HA 0.012 4.332 4.320 -0.001 0.000 0.201 5 K C 0.219 176.875 176.600 0.092 0.000 1.051 5 K CA 0.374 56.701 56.287 0.066 0.000 0.977 5 K CB 0.341 32.868 32.500 0.045 0.000 0.792 5 K HN 0.479 nan 8.250 nan 0.000 0.469 6 D N 2.473 122.966 120.400 0.155 0.000 2.441 6 D HA 0.037 4.677 4.640 -0.001 0.000 0.221 6 D C -0.714 175.665 176.300 0.131 0.000 1.156 6 D CA 0.016 54.111 54.000 0.160 0.000 0.896 6 D CB 0.453 41.408 40.800 0.258 0.000 1.028 6 D HN -0.113 nan 8.370 nan 0.000 0.509 7 K N 3.911 124.350 120.400 0.064 0.000 2.121 7 K HA 0.029 4.348 4.320 -0.001 0.000 0.235 7 K C 1.263 177.847 176.600 -0.026 0.000 1.200 7 K CA -0.259 56.048 56.287 0.033 0.000 1.115 7 K CB 0.561 33.085 32.500 0.041 0.000 1.474 7 K HN 0.353 nan 8.250 nan 0.000 0.295 8 Q N 0.473 120.199 119.800 -0.123 0.000 2.376 8 Q HA -0.136 4.203 4.340 -0.001 0.000 0.211 8 Q C 1.095 177.043 176.000 -0.087 0.000 0.986 8 Q CA 1.198 56.890 55.803 -0.185 0.000 0.886 8 Q CB 0.085 28.558 28.738 -0.441 0.000 0.927 8 Q HN 0.557 nan 8.270 nan 0.000 0.457 9 L N 0.701 121.903 121.223 -0.035 0.000 2.965 9 L HA 0.158 4.498 4.340 -0.001 0.000 0.254 9 L C 0.143 177.037 176.870 0.041 0.000 1.220 9 L CA -0.331 54.515 54.840 0.009 0.000 1.023 9 L CB 0.369 42.441 42.059 0.021 0.000 1.355 9 L HN -0.133 nan 8.230 nan 0.000 0.545 10 T N 0.522 115.095 114.554 0.032 0.000 2.934 10 T HA 0.259 4.608 4.350 -0.001 0.000 0.306 10 T C 1.308 176.039 174.700 0.051 0.000 1.042 10 T CA 1.072 63.200 62.100 0.046 0.000 1.145 10 T CB 1.077 69.967 68.868 0.035 0.000 0.982 10 T HN 0.617 nan 8.240 nan 0.000 0.544 11 G N 2.042 110.881 108.800 0.064 0.000 2.195 11 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.246 11 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.246 11 G C 0.071 175.018 174.900 0.077 0.000 0.984 11 G CA -0.237 44.900 45.100 0.061 0.000 0.633 11 G HN 0.647 nan 8.290 nan 0.000 0.525 12 L N 0.093 121.378 121.223 0.102 0.000 2.375 12 L HA 0.760 5.099 4.340 -0.001 0.000 0.268 12 L C 0.900 177.883 176.870 0.188 0.000 1.058 12 L CA -1.019 53.900 54.840 0.130 0.000 0.803 12 L CB 1.221 43.358 42.059 0.130 0.000 1.212 12 L HN 0.119 nan 8.230 nan 0.000 0.451 13 R N 1.235 121.852 120.500 0.195 0.000 2.778 13 R HA 0.726 5.066 4.340 -0.001 0.000 0.277 13 R C -1.236 175.252 176.300 0.312 0.000 0.977 13 R CA -0.526 55.693 56.100 0.198 0.000 0.950 13 R CB 2.092 32.458 30.300 0.111 0.000 1.165 13 R HN 0.467 nan 8.270 nan 0.000 0.474 14 F N 0.057 120.062 119.950 0.092 0.000 2.685 14 F HA 0.689 5.216 4.527 -0.001 0.000 0.315 14 F C -1.176 174.621 175.800 -0.005 0.000 1.126 14 F CA -1.608 56.434 58.000 0.070 0.000 0.950 14 F CB 1.152 40.194 39.000 0.069 0.000 1.360 14 F HN 0.438 nan 8.300 nan 0.000 0.469 15 I N -0.202 120.371 120.570 0.006 0.000 2.608 15 I HA 0.607 4.777 4.170 -0.001 0.000 0.295 15 I C -1.589 174.557 176.117 0.047 0.000 1.049 15 I CA -0.592 60.641 61.300 -0.111 0.000 1.063 15 I CB 2.102 39.956 38.000 -0.243 0.000 1.248 15 I HN 0.573 nan 8.210 nan 0.000 0.424 16 D N 6.695 127.099 120.400 0.007 0.000 2.485 16 D HA 0.447 5.087 4.640 -0.001 0.000 0.221 16 D C -0.617 175.640 176.300 -0.071 0.000 1.112 16 D CA -0.111 53.907 54.000 0.029 0.000 0.911 16 D CB 0.696 41.543 40.800 0.078 0.000 1.019 16 D HN 0.506 nan 8.370 nan 0.000 0.516 17 L N 3.237 124.418 121.223 -0.070 0.000 2.334 17 L HA 0.347 4.687 4.340 -0.001 0.000 0.277 17 L C 0.364 177.234 176.870 0.001 0.000 1.075 17 L CA -0.939 53.807 54.840 -0.157 0.000 0.804 17 L CB 0.525 42.494 42.059 -0.150 0.000 1.174 17 L HN 0.392 nan 8.230 nan 0.000 0.438 18 F N 0.727 120.630 119.950 -0.077 0.000 3.074 18 F HA -0.291 4.235 4.527 -0.001 0.000 0.287 18 F C 1.621 177.414 175.800 -0.012 0.000 0.932 18 F CA 0.514 58.480 58.000 -0.055 0.000 0.995 18 F CB -1.827 37.161 39.000 -0.020 0.000 0.966 18 F HN 0.646 nan 8.300 nan 0.000 0.721 19 A N 0.207 123.047 122.820 0.034 0.000 1.971 19 A HA 0.114 4.433 4.320 -0.001 0.000 0.222 19 A C 2.584 180.271 177.584 0.172 0.000 1.182 19 A CA 2.574 54.646 52.037 0.057 0.000 0.649 19 A CB -1.108 17.773 19.000 -0.198 0.000 0.818 19 A HN 2.041 nan 8.150 nan 0.000 0.458 20 G N -1.287 107.599 108.800 0.143 0.000 2.651 20 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.315 20 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.315 20 G C 0.841 175.894 174.900 0.255 0.000 1.258 20 G CA 0.608 45.810 45.100 0.170 0.000 1.002 20 G HN 0.800 nan 8.290 nan 0.000 0.551 21 L N 1.880 123.250 121.223 0.245 0.000 2.418 21 L HA 0.374 4.714 4.340 -0.001 0.000 0.218 21 L C 2.212 179.411 176.870 0.548 0.000 1.125 21 L CA 1.126 56.169 54.840 0.338 0.000 0.835 21 L CB -0.252 41.860 42.059 0.089 0.000 0.953 21 L HN 1.956 nan 8.230 nan 0.000 0.454 22 G N -0.823 108.255 108.800 0.463 0.000 2.145 22 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.176 22 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.176 22 G C 0.790 175.853 174.900 0.271 0.000 1.013 22 G CA -0.017 45.307 45.100 0.373 0.000 0.689 22 G HN 0.380 nan 8.290 nan 0.000 0.506 23 G N 0.090 109.016 108.800 0.210 0.000 2.422 23 G HA2 0.009 3.969 3.960 -0.001 0.000 0.218 23 G HA3 0.009 3.969 3.960 -0.001 0.000 0.218 23 G C 1.431 176.277 174.900 -0.091 0.000 1.146 23 G CA 1.523 46.622 45.100 -0.001 0.000 0.769 23 G HN 0.457 nan 8.290 nan 0.000 0.547 24 F N 0.457 120.396 119.950 -0.018 0.000 2.234 24 F HA 0.119 4.645 4.527 -0.001 0.000 0.299 24 F C 2.712 178.472 175.800 -0.067 0.000 1.087 24 F CA 1.173 59.118 58.000 -0.092 0.000 1.340 24 F CB -0.042 38.898 39.000 -0.099 0.000 1.031 24 F HN 0.018 nan 8.300 nan 0.000 0.500 25 R N 0.474 121.104 120.500 0.216 0.000 2.075 25 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 25 R C 2.188 178.580 176.300 0.154 0.000 1.126 25 R CA 1.174 57.402 56.100 0.214 0.000 0.963 25 R CB -0.459 29.844 30.300 0.005 0.000 0.858 25 R HN 0.298 nan 8.270 nan 0.000 0.435 26 L N 0.331 121.637 121.223 0.138 0.000 1.989 26 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 26 L C 2.758 179.635 176.870 0.013 0.000 1.071 26 L CA 1.543 56.448 54.840 0.108 0.000 0.749 26 L CB -0.683 41.391 42.059 0.025 0.000 0.890 26 L HN 0.311 nan 8.230 nan 0.000 0.431 27 A N 0.033 122.817 122.820 -0.060 0.000 1.883 27 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 27 A C 2.217 179.768 177.584 -0.054 0.000 1.186 27 A CA 1.512 53.498 52.037 -0.085 0.000 0.624 27 A CB -0.679 18.242 19.000 -0.132 0.000 0.822 27 A HN 0.339 nan 8.150 nan 0.000 0.444 28 L N -0.799 120.361 121.223 -0.104 0.000 2.109 28 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 28 L C 2.467 179.307 176.870 -0.050 0.000 1.086 28 L CA 1.627 56.349 54.840 -0.196 0.000 0.760 28 L CB -1.100 40.531 42.059 -0.714 0.000 0.910 28 L HN 0.538 nan 8.230 nan 0.000 0.437 29 E N 0.210 120.448 120.200 0.063 0.000 2.150 29 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 29 E C 2.189 178.844 176.600 0.092 0.000 0.985 29 E CA 1.399 57.886 56.400 0.145 0.000 0.814 29 E CB 0.031 29.851 29.700 0.199 0.000 0.752 29 E HN 0.489 nan 8.360 nan 0.000 0.466 30 S N -0.211 115.523 115.700 0.057 0.000 2.474 30 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 30 S C 1.865 176.493 174.600 0.048 0.000 0.997 30 S CA 0.627 58.852 58.200 0.042 0.000 0.949 30 S CB -0.205 63.002 63.200 0.011 0.000 0.766 30 S HN 0.252 nan 8.310 nan 0.000 0.517 31 C N 0.971 120.299 119.300 0.047 0.000 2.791 31 C HA 0.656 5.116 4.460 -0.001 0.000 0.270 31 C C 1.989 177.009 174.990 0.049 0.000 1.257 31 C CA -0.209 58.839 59.018 0.051 0.000 1.699 31 C CB -0.975 26.789 27.740 0.040 0.000 1.904 31 C HN 0.859 nan 8.230 nan 0.000 0.603 32 G N 0.501 109.341 108.800 0.067 0.000 2.176 32 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.232 32 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.232 32 G C 0.189 175.153 174.900 0.107 0.000 0.986 32 G CA 0.201 45.348 45.100 0.078 0.000 0.643 32 G HN 0.816 nan 8.290 nan 0.000 0.522 33 A N -0.311 122.591 122.820 0.137 0.000 2.280 33 A HA 0.760 5.080 4.320 -0.001 0.000 0.268 33 A C 0.345 178.131 177.584 0.338 0.000 1.111 33 A CA 0.651 52.825 52.037 0.227 0.000 0.814 33 A CB 0.668 19.798 19.000 0.217 0.000 1.093 33 A HN 0.787 nan 8.150 nan 0.000 0.498 34 E N -0.920 119.499 120.200 0.364 0.000 2.248 34 E HA 0.441 4.791 4.350 -0.001 0.000 0.267 34 E C -1.422 175.075 176.600 -0.172 0.000 0.877 34 E CA -0.666 55.838 56.400 0.173 0.000 0.759 34 E CB 1.692 31.441 29.700 0.083 0.000 1.182 34 E HN 0.745 nan 8.360 nan 0.000 0.418 35 C N 4.767 123.817 119.300 -0.416 0.000 2.330 35 C HA 0.477 4.937 4.460 -0.001 0.000 0.344 35 C C 1.117 175.882 174.990 -0.376 0.000 1.273 35 C CA -0.194 58.310 59.018 -0.857 0.000 1.879 35 C CB -0.319 27.017 27.740 -0.674 0.000 2.376 35 C HN 0.664 nan 8.230 nan 0.000 0.534 36 V N 3.340 123.058 119.914 -0.327 0.000 3.432 36 V HA 0.432 4.552 4.120 -0.001 0.000 0.298 36 V C -0.293 175.797 176.094 -0.006 0.000 1.464 36 V CA 0.027 62.256 62.300 -0.118 0.000 1.046 36 V CB -0.842 30.945 31.823 -0.061 0.000 0.887 36 V HN 0.858 nan 8.190 nan 0.000 0.441 37 Y N 0.584 120.750 120.300 -0.224 0.000 2.573 37 Y HA 0.650 5.200 4.550 -0.001 0.000 0.328 37 Y C -0.956 174.825 175.900 -0.198 0.000 1.170 37 Y CA 0.024 58.014 58.100 -0.183 0.000 1.078 37 Y CB 1.664 40.011 38.460 -0.189 0.000 1.341 37 Y HN 0.294 nan 8.280 nan 0.000 0.459 38 S N 4.448 119.612 115.700 -0.894 0.000 2.570 38 S HA 0.638 5.108 4.470 -0.001 0.000 0.270 38 S C -2.035 172.034 174.600 -0.885 0.000 1.149 38 S CA -0.941 56.866 58.200 -0.655 0.000 0.837 38 S CB 2.345 65.281 63.200 -0.440 0.000 1.124 38 S HN 0.857 nan 8.310 nan 0.000 0.465 39 N N 0.502 118.869 118.700 -0.555 0.000 2.455 39 N HA 0.472 5.212 4.740 -0.001 0.000 0.285 39 N C -2.151 173.153 175.510 -0.344 0.000 1.080 39 N CA -0.032 52.753 53.050 -0.441 0.000 0.932 39 N CB 2.309 40.597 38.487 -0.331 0.000 1.610 39 N HN 0.881 nan 8.380 nan 0.000 0.493 40 E N 3.302 123.355 120.200 -0.244 0.000 2.397 40 E HA 0.222 4.572 4.350 -0.001 0.000 0.293 40 E C -0.325 176.314 176.600 0.065 0.000 0.930 40 E CA -0.657 55.681 56.400 -0.105 0.000 0.793 40 E CB 0.059 29.683 29.700 -0.127 0.000 1.259 40 E HN 0.513 nan 8.360 nan 0.000 0.406 41 W N 3.713 124.975 121.300 -0.065 0.000 2.942 41 W HA 0.356 5.016 4.660 -0.000 0.000 0.263 41 W C -0.087 176.416 176.519 -0.026 0.000 1.296 41 W CA 0.175 57.494 57.345 -0.044 0.000 1.504 41 W CB -0.769 28.682 29.460 -0.016 0.000 1.096 41 W HN 0.572 nan 8.180 nan 0.000 0.639 42 D N 2.469 123.096 120.400 0.378 0.000 2.401 42 D HA -0.025 4.615 4.640 -0.001 0.000 0.254 42 D C 1.677 177.978 176.300 0.001 0.000 1.192 42 D CA 0.442 54.511 54.000 0.114 0.000 0.885 42 D CB 1.131 42.062 40.800 0.219 0.000 1.147 42 D HN 0.030 nan 8.370 nan 0.000 0.478 43 K N 2.896 123.206 120.400 -0.149 0.000 2.034 43 K HA -0.291 4.028 4.320 -0.001 0.000 0.214 43 K C 1.020 177.454 176.600 -0.276 0.000 1.051 43 K CA 1.633 57.742 56.287 -0.297 0.000 0.931 43 K CB -0.157 32.000 32.500 -0.573 0.000 0.715 43 K HN 0.627 nan 8.250 nan 0.000 0.446 44 Y N -0.158 120.129 120.300 -0.021 0.000 2.337 44 Y HA 0.025 4.575 4.550 -0.001 0.000 0.293 44 Y C 2.335 178.222 175.900 -0.022 0.000 1.123 44 Y CA 0.710 58.776 58.100 -0.055 0.000 1.201 44 Y CB -0.393 37.924 38.460 -0.238 0.000 1.011 44 Y HN 0.189 nan 8.280 nan 0.000 0.545 45 A N 0.234 123.136 122.820 0.138 0.000 1.930 45 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 45 A C 2.080 179.760 177.584 0.160 0.000 1.175 45 A CA 1.564 53.682 52.037 0.135 0.000 0.627 45 A CB -0.604 18.471 19.000 0.126 0.000 0.815 45 A HN 0.516 nan 8.150 nan 0.000 0.443 46 Q N -0.377 119.482 119.800 0.099 0.000 2.124 46 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 46 Q C 1.919 178.009 176.000 0.149 0.000 0.977 46 Q CA 1.638 57.489 55.803 0.081 0.000 0.850 46 Q CB -0.190 28.553 28.738 0.009 0.000 0.901 46 Q HN 0.780 nan 8.270 nan 0.000 0.429 47 E N 0.139 120.436 120.200 0.161 0.000 2.047 47 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 47 E C 2.211 178.933 176.600 0.203 0.000 0.987 47 E CA 1.686 58.194 56.400 0.180 0.000 0.799 47 E CB -0.147 29.701 29.700 0.246 0.000 0.752 47 E HN 0.290 nan 8.360 nan 0.000 0.449 48 V N -0.248 119.833 119.914 0.278 0.000 2.343 48 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 48 V C 2.175 178.401 176.094 0.220 0.000 1.051 48 V CA 1.730 64.157 62.300 0.213 0.000 1.036 48 V CB -1.110 30.855 31.823 0.235 0.000 0.654 48 V HN 0.189 nan 8.190 nan 0.000 0.451 49 Y N 1.544 121.964 120.300 0.201 0.000 2.128 49 Y HA -0.249 4.300 4.550 -0.001 0.000 0.284 49 Y C 2.870 178.928 175.900 0.263 0.000 1.154 49 Y CA 2.491 60.787 58.100 0.327 0.000 1.149 49 Y CB -0.131 38.473 38.460 0.241 0.000 0.976 49 Y HN 0.388 nan 8.280 nan 0.000 0.505 50 E N -0.270 120.137 120.200 0.346 0.000 2.077 50 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 50 E C 2.280 178.924 176.600 0.073 0.000 0.989 50 E CA 1.494 58.014 56.400 0.201 0.000 0.800 50 E CB -0.269 29.513 29.700 0.137 0.000 0.746 50 E HN 0.550 nan 8.360 nan 0.000 0.452 51 M N 0.448 120.061 119.600 0.021 0.000 2.108 51 M HA -0.189 4.291 4.480 -0.001 0.000 0.261 51 M C 1.771 177.964 176.300 -0.179 0.000 1.066 51 M CA 1.604 56.859 55.300 -0.076 0.000 1.107 51 M CB 0.023 32.563 32.600 -0.101 0.000 1.356 51 M HN 0.138 nan 8.290 nan 0.000 0.406 52 N N -1.148 117.374 118.700 -0.296 0.000 2.305 52 N HA -0.002 4.738 4.740 -0.001 0.000 0.179 52 N C 1.304 176.444 175.510 -0.617 0.000 1.019 52 N CA 1.263 53.961 53.050 -0.587 0.000 0.869 52 N CB 0.065 37.952 38.487 -1.000 0.000 1.000 52 N HN 0.316 nan 8.380 nan 0.000 0.431 53 F N -0.194 119.658 119.950 -0.163 0.000 2.678 53 F HA 0.321 4.848 4.527 -0.001 0.000 0.291 53 F C 1.704 177.471 175.800 -0.055 0.000 1.123 53 F CA 0.363 58.275 58.000 -0.146 0.000 1.395 53 F CB 0.093 38.897 39.000 -0.327 0.000 1.121 53 F HN 0.042 nan 8.300 nan 0.000 0.592 54 G N 0.982 109.860 108.800 0.129 0.000 2.131 54 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.223 54 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.223 54 G C -0.142 174.828 174.900 0.116 0.000 0.990 54 G CA 0.116 45.273 45.100 0.095 0.000 0.671 54 G HN 0.483 nan 8.290 nan 0.000 0.521 55 E N -1.116 119.191 120.200 0.179 0.000 2.372 55 E HA 0.673 5.023 4.350 -0.001 0.000 0.279 55 E C -1.083 175.622 176.600 0.174 0.000 0.946 55 E CA -1.360 55.126 56.400 0.143 0.000 0.769 55 E CB 1.480 31.249 29.700 0.116 0.000 1.230 55 E HN 0.006 nan 8.360 nan 0.000 0.442 56 K N 2.634 123.077 120.400 0.071 0.000 2.227 56 K HA 0.382 4.701 4.320 -0.001 0.000 0.280 56 K C -2.482 174.067 176.600 -0.086 0.000 1.041 56 K CA -1.888 54.410 56.287 0.018 0.000 0.905 56 K CB 0.936 33.436 32.500 0.001 0.000 1.068 56 K HN 0.326 nan 8.250 nan 0.000 0.470 57 P HA 0.110 nan 4.420 nan 0.000 0.274 57 P C -0.617 176.535 177.300 -0.246 0.000 1.231 57 P CA -0.471 62.427 63.100 -0.338 0.000 0.790 57 P CB 0.698 32.091 31.700 -0.512 0.000 0.951 58 E N 0.061 120.080 120.200 -0.302 0.000 2.410 58 E HA 0.248 4.597 4.350 -0.001 0.000 0.255 58 E C 0.785 177.318 176.600 -0.111 0.000 1.194 58 E CA 0.000 56.297 56.400 -0.172 0.000 0.955 58 E CB 0.418 30.031 29.700 -0.145 0.000 0.988 58 E HN 0.562 nan 8.360 nan 0.000 0.461 59 G N 0.246 109.030 108.800 -0.028 0.000 2.543 59 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.267 59 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.267 59 G C -0.511 174.427 174.900 0.063 0.000 1.406 59 G CA -0.474 44.656 45.100 0.050 0.000 1.048 59 G HN 0.569 nan 8.290 nan 0.000 0.548 60 D N -0.698 119.813 120.400 0.185 0.000 5.247 60 D HA -0.158 4.482 4.640 -0.001 0.000 0.184 60 D C 1.401 177.698 176.300 -0.005 0.000 1.197 60 D CA 0.079 54.171 54.000 0.152 0.000 0.747 60 D CB 0.076 41.047 40.800 0.284 0.000 1.304 60 D HN 0.210 nan 8.370 nan 0.000 0.732 61 I N 3.482 123.968 120.570 -0.139 0.000 2.454 61 I HA -0.227 3.943 4.170 -0.001 0.000 0.254 61 I C 2.251 178.317 176.117 -0.084 0.000 1.156 61 I CA 1.795 62.999 61.300 -0.159 0.000 1.433 61 I CB -0.181 37.618 38.000 -0.335 0.000 1.082 61 I HN 0.593 nan 8.210 nan 0.000 0.432 62 T N -1.202 113.321 114.554 -0.051 0.000 3.113 62 T HA -0.120 4.229 4.350 -0.001 0.000 0.263 62 T C 1.053 175.759 174.700 0.011 0.000 1.143 62 T CA 0.808 62.904 62.100 -0.007 0.000 1.090 62 T CB -0.457 68.424 68.868 0.022 0.000 0.922 62 T HN 0.697 nan 8.240 nan 0.000 0.521 63 Q N 0.086 119.895 119.800 0.014 0.000 2.215 63 Q HA 0.532 4.872 4.340 -0.001 0.000 0.337 63 Q C -1.119 174.887 176.000 0.009 0.000 0.887 63 Q CA -0.550 55.264 55.803 0.018 0.000 1.134 63 Q CB 0.712 29.471 28.738 0.036 0.000 1.303 63 Q HN 0.278 nan 8.270 nan 0.000 0.421 64 V N 1.881 121.791 119.914 -0.007 0.000 2.448 64 V HA 0.268 4.387 4.120 -0.001 0.000 0.295 64 V C -0.418 175.658 176.094 -0.030 0.000 1.025 64 V CA -0.886 61.407 62.300 -0.011 0.000 0.859 64 V CB 1.749 33.568 31.823 -0.007 0.000 0.988 64 V HN 0.431 nan 8.190 nan 0.000 0.431 65 N N 3.726 122.408 118.700 -0.029 0.000 2.431 65 N HA 0.033 4.773 4.740 -0.001 0.000 0.265 65 N C 1.462 176.936 175.510 -0.059 0.000 1.184 65 N CA -0.079 52.950 53.050 -0.037 0.000 0.943 65 N CB 0.859 39.329 38.487 -0.028 0.000 1.080 65 N HN 0.775 nan 8.380 nan 0.000 0.477 66 E N 3.501 123.664 120.200 -0.061 0.000 2.393 66 E HA -0.246 4.103 4.350 -0.001 0.000 0.201 66 E C 0.069 176.624 176.600 -0.075 0.000 1.025 66 E CA 1.311 57.665 56.400 -0.076 0.000 0.856 66 E CB -0.114 29.550 29.700 -0.060 0.000 0.771 66 E HN 0.662 nan 8.360 nan 0.000 0.526 67 K N 0.365 120.729 120.400 -0.060 0.000 2.400 67 K HA 0.089 4.409 4.320 -0.001 0.000 0.194 67 K C 1.717 178.280 176.600 -0.062 0.000 1.033 67 K CA 0.823 57.079 56.287 -0.053 0.000 1.021 67 K CB 0.283 32.761 32.500 -0.037 0.000 0.808 67 K HN 0.075 nan 8.250 nan 0.000 0.505 68 T N 1.684 116.191 114.554 -0.078 0.000 2.942 68 T HA 0.049 4.399 4.350 -0.001 0.000 0.265 68 T C 1.032 175.652 174.700 -0.134 0.000 1.062 68 T CA 0.372 62.424 62.100 -0.081 0.000 1.139 68 T CB -0.076 68.751 68.868 -0.068 0.000 0.883 68 T HN 0.080 nan 8.240 nan 0.000 0.468 69 I N 3.079 123.520 120.570 -0.214 0.000 2.752 69 I HA 0.041 4.211 4.170 -0.001 0.000 0.289 69 I C -2.148 173.870 176.117 -0.166 0.000 1.197 69 I CA -1.632 59.461 61.300 -0.344 0.000 1.432 69 I CB 0.235 38.007 38.000 -0.381 0.000 1.359 69 I HN 0.014 nan 8.210 nan 0.000 0.571 70 P HA 0.032 nan 4.420 nan 0.000 0.272 70 P C -0.950 176.413 177.300 0.106 0.000 1.230 70 P CA -0.290 62.799 63.100 -0.019 0.000 0.788 70 P CB 0.429 32.123 31.700 -0.010 0.000 0.949 71 D N 1.932 122.371 120.400 0.064 0.000 2.390 71 D HA 0.097 4.737 4.640 -0.001 0.000 0.249 71 D C 0.279 176.645 176.300 0.111 0.000 1.144 71 D CA 0.826 54.845 54.000 0.032 0.000 0.880 71 D CB 0.242 41.036 40.800 -0.009 0.000 1.182 71 D HN 0.560 nan 8.370 nan 0.000 0.451 72 H N -0.718 118.352 119.070 -0.001 0.000 3.008 72 H HA 0.296 4.852 4.556 -0.000 0.000 0.354 72 H C -0.586 174.775 175.328 0.055 0.000 1.252 72 H CA -0.699 55.365 56.048 0.027 0.000 1.117 72 H CB 1.445 31.221 29.762 0.022 0.000 1.857 72 H HN 0.157 nan 8.280 nan 0.000 0.547 73 D N 0.507 121.017 120.400 0.183 0.000 2.338 73 D HA 0.246 4.886 4.640 -0.001 0.000 0.208 73 D C 0.524 176.928 176.300 0.173 0.000 0.997 73 D CA 0.744 54.821 54.000 0.128 0.000 0.880 73 D CB 1.538 42.415 40.800 0.129 0.000 0.980 73 D HN 0.371 nan 8.370 nan 0.000 0.509 74 I N 1.263 121.998 120.570 0.275 0.000 2.619 74 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 74 I C -0.992 175.303 176.117 0.296 0.000 1.100 74 I CA -0.856 60.587 61.300 0.238 0.000 1.043 74 I CB 3.207 41.326 38.000 0.197 0.000 1.239 74 I HN -0.224 nan 8.210 nan 0.000 0.420 75 L N 5.892 127.236 121.223 0.203 0.000 2.287 75 L HA 0.576 4.916 4.340 -0.001 0.000 0.287 75 L C -0.995 175.884 176.870 0.015 0.000 1.022 75 L CA -0.088 54.822 54.840 0.116 0.000 0.814 75 L CB 0.965 43.091 42.059 0.112 0.000 1.217 75 L HN 0.684 nan 8.230 nan 0.000 0.420 76 C N 4.745 123.991 119.300 -0.090 0.000 2.355 76 C HA 0.932 5.391 4.460 -0.001 0.000 0.332 76 C C 0.156 174.888 174.990 -0.430 0.000 1.255 76 C CA -0.438 58.320 59.018 -0.433 0.000 1.792 76 C CB 0.626 28.019 27.740 -0.577 0.000 2.300 76 C HN 0.915 nan 8.230 nan 0.000 0.515 77 A N 2.007 124.514 122.820 -0.522 0.000 2.500 77 A HA 0.661 4.981 4.320 -0.001 0.000 0.291 77 A C -0.347 177.190 177.584 -0.077 0.000 1.048 77 A CA -0.094 51.874 52.037 -0.116 0.000 0.791 77 A CB 0.438 19.551 19.000 0.188 0.000 1.309 77 A HN 1.170 nan 8.150 nan 0.000 0.397 78 G N 2.583 111.388 108.800 0.008 0.000 3.818 78 G HA2 0.542 4.502 3.960 -0.001 0.000 0.338 78 G HA3 0.542 4.502 3.960 -0.001 0.000 0.338 78 G C 0.026 174.755 174.900 -0.285 0.000 1.318 78 G CA -0.493 44.562 45.100 -0.076 0.000 1.242 78 G HN 1.097 nan 8.290 nan 0.000 0.493 79 F N 1.093 120.749 119.950 -0.491 0.000 2.545 79 F HA 0.493 5.020 4.527 -0.001 0.000 0.348 79 F C -2.112 173.414 175.800 -0.456 0.000 1.163 79 F CA -3.040 54.447 58.000 -0.856 0.000 1.331 79 F CB -0.646 37.892 39.000 -0.772 0.000 1.138 79 F HN 0.062 nan 8.300 nan 0.000 0.602 80 P HA -0.070 nan 4.420 nan 0.000 0.261 80 P C 0.356 177.709 177.300 0.088 0.000 1.165 80 P CA 0.171 63.261 63.100 -0.017 0.000 0.759 80 P CB 0.324 32.053 31.700 0.049 0.000 0.772 81 C N 1.880 121.217 119.300 0.061 0.000 3.065 81 C HA 0.136 4.596 4.460 -0.001 0.000 0.285 81 C C 1.944 177.018 174.990 0.140 0.000 1.257 81 C CA 0.128 59.222 59.018 0.127 0.000 1.691 81 C CB -1.200 26.547 27.740 0.011 0.000 2.089 81 C HN 0.463 nan 8.230 nan 0.000 0.630 82 Q N 2.695 122.541 119.800 0.077 0.000 2.133 82 Q HA -0.099 4.241 4.340 -0.001 0.000 0.208 82 Q C 2.394 178.334 176.000 -0.099 0.000 0.991 82 Q CA 2.628 58.436 55.803 0.009 0.000 0.867 82 Q CB -0.483 28.252 28.738 -0.004 0.000 0.911 82 Q HN 0.822 nan 8.270 nan 0.000 0.417 83 A N -1.103 121.564 122.820 -0.255 0.000 2.209 83 A HA 0.006 4.325 4.320 -0.001 0.000 0.212 83 A C 0.943 177.982 177.584 -0.908 0.000 1.158 83 A CA 0.712 52.387 52.037 -0.604 0.000 0.742 83 A CB -0.217 18.294 19.000 -0.815 0.000 0.790 83 A HN 0.388 nan 8.150 nan 0.000 0.472 84 F N -1.563 118.307 119.950 -0.134 0.000 2.789 84 F HA 0.264 4.791 4.527 -0.000 0.000 0.320 84 F C 1.294 177.052 175.800 -0.070 0.000 1.079 84 F CA -0.011 57.861 58.000 -0.212 0.000 1.205 84 F CB -0.207 38.727 39.000 -0.111 0.000 1.046 84 F HN 0.047 nan 8.300 nan 0.000 0.586 85 S N 1.600 117.367 115.700 0.112 0.000 2.566 85 S HA 0.049 4.519 4.470 -0.001 0.000 0.280 85 S C 1.368 176.007 174.600 0.065 0.000 1.343 85 S CA -0.382 57.868 58.200 0.084 0.000 1.036 85 S CB 0.446 63.684 63.200 0.063 0.000 0.866 85 S HN 0.386 nan 8.310 nan 0.000 0.526 86 I N 3.404 124.011 120.570 0.062 0.000 3.111 86 I HA -0.018 4.151 4.170 -0.001 0.000 0.272 86 I C 1.728 177.869 176.117 0.041 0.000 1.268 86 I CA 0.682 62.015 61.300 0.054 0.000 1.467 86 I CB -0.185 37.844 38.000 0.048 0.000 1.087 86 I HN 0.634 nan 8.210 nan 0.000 0.467 87 S N -0.151 115.573 115.700 0.040 0.000 2.575 87 S HA 0.242 4.712 4.470 -0.001 0.000 0.215 87 S C 0.833 175.449 174.600 0.026 0.000 0.966 87 S CA 0.262 58.484 58.200 0.036 0.000 0.911 87 S CB 0.035 63.262 63.200 0.045 0.000 0.780 87 S HN 0.604 nan 8.310 nan 0.000 0.514 88 G N 0.503 109.314 108.800 0.018 0.000 2.890 88 G HA2 0.357 4.317 3.960 -0.001 0.000 0.189 88 G HA3 0.357 4.317 3.960 -0.001 0.000 0.189 88 G C 0.143 175.040 174.900 -0.005 0.000 1.342 88 G CA -0.399 44.700 45.100 -0.002 0.000 1.026 88 G HN 0.239 nan 8.290 nan 0.000 0.579 89 K N -0.106 120.280 120.400 -0.023 0.000 2.404 89 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 89 K C 0.270 176.863 176.600 -0.011 0.000 1.023 89 K CA 0.088 56.365 56.287 -0.017 0.000 1.094 89 K CB 0.330 32.815 32.500 -0.025 0.000 0.841 89 K HN 0.498 nan 8.250 nan 0.000 0.523 90 Q N 0.109 119.898 119.800 -0.018 0.000 2.457 90 Q HA -0.247 4.093 4.340 -0.001 0.000 0.283 90 Q C 0.117 176.147 176.000 0.050 0.000 1.234 90 Q CA 0.620 56.440 55.803 0.029 0.000 0.877 90 Q CB -1.276 27.536 28.738 0.124 0.000 1.250 90 Q HN 0.260 nan 8.270 nan 0.000 0.481 91 K N 0.037 120.395 120.400 -0.070 0.000 2.525 91 K HA 0.027 4.346 4.320 -0.001 0.000 0.192 91 K C 1.472 178.006 176.600 -0.109 0.000 1.029 91 K CA 0.506 56.759 56.287 -0.057 0.000 1.029 91 K CB -0.007 32.456 32.500 -0.062 0.000 0.814 91 K HN 0.546 nan 8.250 nan 0.000 0.503 92 G N 1.850 110.440 108.800 -0.350 0.000 2.661 92 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.327 92 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.327 92 G C 0.546 175.273 174.900 -0.288 0.000 1.320 92 G CA 0.595 45.360 45.100 -0.558 0.000 0.997 92 G HN 0.250 nan 8.290 nan 0.000 0.543 93 F N 2.023 122.057 119.950 0.140 0.000 2.583 93 F HA 0.109 4.635 4.527 -0.001 0.000 0.297 93 F C 2.595 178.457 175.800 0.104 0.000 1.131 93 F CA 1.744 59.858 58.000 0.190 0.000 1.467 93 F CB -0.290 38.868 39.000 0.264 0.000 1.097 93 F HN 0.502 nan 8.300 nan 0.000 0.586 94 E N -1.071 119.242 120.200 0.189 0.000 2.479 94 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 94 E C 0.249 176.889 176.600 0.066 0.000 1.049 94 E CA -0.033 56.436 56.400 0.115 0.000 0.870 94 E CB 0.131 29.877 29.700 0.077 0.000 0.944 94 E HN 0.119 nan 8.360 nan 0.000 0.492 95 D N 0.210 120.636 120.400 0.044 0.000 2.217 95 D HA 0.050 4.690 4.640 -0.001 0.000 0.243 95 D C 0.798 177.136 176.300 0.064 0.000 1.054 95 D CA -0.251 53.755 54.000 0.009 0.000 0.838 95 D CB 1.527 42.273 40.800 -0.089 0.000 1.162 95 D HN -0.057 nan 8.370 nan 0.000 0.472 96 S N 3.053 118.795 115.700 0.069 0.000 2.584 96 S HA -0.112 4.358 4.470 -0.001 0.000 0.240 96 S C 1.228 175.897 174.600 0.116 0.000 0.975 96 S CA 0.581 58.841 58.200 0.100 0.000 0.949 96 S CB 0.012 63.269 63.200 0.095 0.000 0.761 96 S HN 0.460 nan 8.310 nan 0.000 0.536 97 R N 0.269 120.824 120.500 0.091 0.000 2.397 97 R HA 0.335 4.675 4.340 -0.001 0.000 0.241 97 R C 1.937 178.316 176.300 0.131 0.000 0.914 97 R CA 0.451 56.612 56.100 0.102 0.000 1.071 97 R CB 0.077 30.418 30.300 0.068 0.000 1.116 97 R HN 0.428 nan 8.270 nan 0.000 0.524 98 G N -0.118 108.764 108.800 0.138 0.000 2.796 98 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.210 98 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.210 98 G C 1.220 176.464 174.900 0.573 0.000 1.146 98 G CA 0.426 45.674 45.100 0.247 0.000 0.779 98 G HN 0.340 nan 8.290 nan 0.000 0.535 99 T N -0.541 114.281 114.554 0.447 0.000 3.129 99 T HA 0.173 4.522 4.350 -0.001 0.000 0.251 99 T C 2.110 177.024 174.700 0.357 0.000 1.117 99 T CA -0.181 62.224 62.100 0.509 0.000 1.034 99 T CB -0.012 69.069 68.868 0.355 0.000 0.968 99 T HN -0.040 nan 8.240 nan 0.000 0.526 100 L N 0.605 121.969 121.223 0.234 0.000 2.081 100 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 100 L C 2.161 178.994 176.870 -0.061 0.000 1.080 100 L CA 1.572 56.482 54.840 0.117 0.000 0.754 100 L CB -1.703 40.407 42.059 0.085 0.000 0.893 100 L HN 0.345 nan 8.230 nan 0.000 0.433 101 F N 0.859 120.567 119.950 -0.403 0.000 2.115 101 F HA -0.299 4.228 4.527 -0.001 0.000 0.300 101 F C 2.253 177.741 175.800 -0.520 0.000 1.092 101 F CA 1.501 59.059 58.000 -0.737 0.000 1.245 101 F CB -0.622 37.838 39.000 -0.900 0.000 0.995 101 F HN -0.011 nan 8.300 nan 0.000 0.481 102 F N 0.890 120.634 119.950 -0.343 0.000 2.408 102 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 102 F C 1.959 177.576 175.800 -0.304 0.000 1.090 102 F CA 1.527 59.301 58.000 -0.376 0.000 1.427 102 F CB -1.025 37.878 39.000 -0.163 0.000 1.070 102 F HN 0.050 nan 8.300 nan 0.000 0.549 103 D N 0.062 120.403 120.400 -0.098 0.000 2.234 103 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 103 D C 2.302 178.513 176.300 -0.149 0.000 0.962 103 D CA 0.755 54.713 54.000 -0.071 0.000 0.855 103 D CB -0.082 40.712 40.800 -0.011 0.000 0.951 103 D HN 0.212 nan 8.370 nan 0.000 0.500 104 I N 1.055 121.465 120.570 -0.266 0.000 2.163 104 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 104 I C 2.465 178.388 176.117 -0.323 0.000 1.081 104 I CA 0.922 62.056 61.300 -0.277 0.000 1.353 104 I CB -0.315 37.467 38.000 -0.365 0.000 1.054 104 I HN -0.005 nan 8.210 nan 0.000 0.407 105 A N 0.816 123.320 122.820 -0.527 0.000 1.917 105 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 105 A C 2.439 179.921 177.584 -0.171 0.000 1.182 105 A CA 2.054 53.872 52.037 -0.366 0.000 0.633 105 A CB -0.785 17.971 19.000 -0.407 0.000 0.819 105 A HN 0.384 nan 8.150 nan 0.000 0.448 106 R N -0.341 120.075 120.500 -0.140 0.000 2.091 106 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 106 R C 1.947 178.206 176.300 -0.067 0.000 1.136 106 R CA 1.881 57.935 56.100 -0.076 0.000 0.959 106 R CB -0.369 29.896 30.300 -0.059 0.000 0.856 106 R HN 0.576 nan 8.270 nan 0.000 0.437 107 I N 0.221 120.742 120.570 -0.081 0.000 2.286 107 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 107 I C 2.258 178.358 176.117 -0.029 0.000 1.104 107 I CA 0.723 61.989 61.300 -0.056 0.000 1.397 107 I CB -0.110 37.852 38.000 -0.063 0.000 1.072 107 I HN 0.036 nan 8.210 nan 0.000 0.417 108 V N 0.873 120.756 119.914 -0.051 0.000 2.255 108 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 108 V C 2.618 178.720 176.094 0.014 0.000 1.051 108 V CA 1.991 64.273 62.300 -0.029 0.000 1.018 108 V CB -0.802 30.960 31.823 -0.102 0.000 0.641 108 V HN 0.414 nan 8.190 nan 0.000 0.445 109 R N -0.604 119.898 120.500 0.003 0.000 2.139 109 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 109 R C 2.310 178.617 176.300 0.012 0.000 1.145 109 R CA 1.621 57.735 56.100 0.023 0.000 0.976 109 R CB -0.055 30.249 30.300 0.007 0.000 0.866 109 R HN 0.535 nan 8.270 nan 0.000 0.449 110 E N -0.164 120.034 120.200 -0.005 0.000 2.075 110 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 110 E C 1.548 178.134 176.600 -0.023 0.000 0.969 110 E CA 0.766 57.157 56.400 -0.014 0.000 0.815 110 E CB 0.272 29.958 29.700 -0.024 0.000 0.776 110 E HN 0.152 nan 8.360 nan 0.000 0.457 111 K N 0.795 121.177 120.400 -0.030 0.000 2.400 111 K HA 0.041 4.361 4.320 -0.001 0.000 0.194 111 K C 0.287 176.825 176.600 -0.104 0.000 1.033 111 K CA -0.041 56.193 56.287 -0.088 0.000 1.021 111 K CB 0.215 32.642 32.500 -0.121 0.000 0.808 111 K HN -0.099 nan 8.250 nan 0.000 0.505 112 K N 1.893 122.284 120.400 -0.015 0.000 3.834 112 K HA -0.148 4.172 4.320 -0.001 0.000 0.276 112 K C -2.333 174.286 176.600 0.033 0.000 0.850 112 K CA 0.409 56.730 56.287 0.056 0.000 0.704 112 K CB -1.586 30.929 32.500 0.025 0.000 1.644 112 K HN 0.330 nan 8.250 nan 0.000 0.440 113 P HA 0.063 nan 4.420 nan 0.000 0.274 113 P C 0.738 178.127 177.300 0.148 0.000 1.246 113 P CA -0.280 62.815 63.100 -0.009 0.000 0.795 113 P CB 0.783 32.463 31.700 -0.033 0.000 1.006 114 K N -0.221 120.245 120.400 0.109 0.000 2.025 114 K HA 0.049 4.369 4.320 -0.001 0.000 0.207 114 K C 0.493 177.212 176.600 0.199 0.000 1.049 114 K CA 1.134 57.509 56.287 0.147 0.000 0.933 114 K CB -0.134 32.435 32.500 0.116 0.000 0.714 114 K HN 0.280 nan 8.250 nan 0.000 0.438 115 V N 1.136 121.117 119.914 0.111 0.000 2.823 115 V HA 0.316 4.436 4.120 -0.001 0.000 0.312 115 V C -0.654 175.422 176.094 -0.031 0.000 1.072 115 V CA -1.016 61.254 62.300 -0.050 0.000 0.937 115 V CB 2.263 33.969 31.823 -0.196 0.000 1.013 115 V HN -0.199 nan 8.190 nan 0.000 0.430 116 V N 4.117 123.957 119.914 -0.123 0.000 2.444 116 V HA 0.489 4.608 4.120 -0.001 0.000 0.294 116 V C -1.184 174.906 176.094 -0.007 0.000 1.022 116 V CA -0.392 61.866 62.300 -0.070 0.000 0.850 116 V CB 1.678 33.397 31.823 -0.174 0.000 0.992 116 V HN 0.696 nan 8.190 nan 0.000 0.426 117 F N 6.808 126.686 119.950 -0.120 0.000 2.434 117 F HA 0.738 5.265 4.527 -0.000 0.000 0.355 117 F C -0.368 175.402 175.800 -0.050 0.000 1.115 117 F CA -1.421 56.533 58.000 -0.077 0.000 1.010 117 F CB 1.330 40.295 39.000 -0.058 0.000 1.234 117 F HN 0.394 nan 8.300 nan 0.000 0.439 118 M N 3.956 123.761 119.600 0.342 0.000 2.777 118 M HA 0.523 5.003 4.480 -0.001 0.000 0.307 118 M C -0.841 175.540 176.300 0.136 0.000 1.228 118 M CA -0.783 54.616 55.300 0.165 0.000 0.871 118 M CB 2.752 35.497 32.600 0.242 0.000 1.721 118 M HN 0.447 nan 8.290 nan 0.000 0.487 119 E N 1.642 121.774 120.200 -0.113 0.000 2.378 119 E HA 0.420 4.769 4.350 -0.001 0.000 0.283 119 E C -2.309 173.921 176.600 -0.617 0.000 0.979 119 E CA -0.354 55.855 56.400 -0.318 0.000 0.795 119 E CB 2.284 31.861 29.700 -0.205 0.000 1.221 119 E HN 0.821 nan 8.360 nan 0.000 0.428 120 N N 1.046 119.342 118.700 -0.674 0.000 3.344 120 N HA 0.355 5.095 4.740 -0.001 0.000 0.296 120 N C -0.687 174.566 175.510 -0.427 0.000 1.571 120 N CA 0.044 52.670 53.050 -0.707 0.000 0.844 120 N CB 1.772 39.561 38.487 -1.163 0.000 1.718 120 N HN 0.354 nan 8.380 nan 0.000 0.589 121 V N 0.218 119.970 119.914 -0.270 0.000 3.133 121 V HA 0.292 4.411 4.120 -0.001 0.000 0.305 121 V C 1.754 177.823 176.094 -0.042 0.000 1.084 121 V CA -0.134 62.093 62.300 -0.122 0.000 1.089 121 V CB 0.990 32.788 31.823 -0.041 0.000 1.073 121 V HN 0.850 nan 8.190 nan 0.000 0.477 122 K N 1.857 122.245 120.400 -0.021 0.000 2.074 122 K HA -0.269 4.051 4.320 -0.001 0.000 0.209 122 K C 1.772 178.408 176.600 0.059 0.000 1.048 122 K CA 2.548 58.844 56.287 0.015 0.000 0.926 122 K CB -0.306 32.201 32.500 0.011 0.000 0.713 122 K HN 0.910 nan 8.250 nan 0.000 0.444 123 N N -0.163 118.582 118.700 0.074 0.000 2.520 123 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 123 N C 1.345 176.931 175.510 0.126 0.000 1.068 123 N CA 0.503 53.610 53.050 0.095 0.000 0.911 123 N CB -0.204 38.344 38.487 0.101 0.000 0.961 123 N HN 0.244 nan 8.380 nan 0.000 0.446 124 F N 0.717 120.645 119.950 -0.036 0.000 2.171 124 F HA -0.068 4.459 4.527 -0.001 0.000 0.300 124 F C 2.096 177.863 175.800 -0.054 0.000 1.090 124 F CA 1.377 59.310 58.000 -0.112 0.000 1.293 124 F CB -0.414 38.437 39.000 -0.248 0.000 1.013 124 F HN 0.103 nan 8.300 nan 0.000 0.486 125 A N -1.686 121.193 122.820 0.098 0.000 2.015 125 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 125 A C 2.258 179.833 177.584 -0.015 0.000 1.163 125 A CA 1.687 53.748 52.037 0.041 0.000 0.646 125 A CB -0.894 18.159 19.000 0.088 0.000 0.806 125 A HN 0.399 nan 8.150 nan 0.000 0.448 126 S N -1.701 114.002 115.700 0.004 0.000 2.502 126 S HA 0.055 4.525 4.470 -0.001 0.000 0.215 126 S C 0.801 175.399 174.600 -0.004 0.000 1.009 126 S CA -0.507 57.694 58.200 0.002 0.000 0.908 126 S CB -0.430 62.781 63.200 0.018 0.000 0.801 126 S HN 0.694 nan 8.310 nan 0.000 0.505 127 H N 2.162 121.170 119.070 -0.103 0.000 3.115 127 H HA -0.032 4.524 4.556 -0.001 0.000 0.324 127 H C 0.103 175.368 175.328 -0.105 0.000 1.007 127 H CA 1.812 57.804 56.048 -0.093 0.000 1.385 127 H CB 0.093 29.800 29.762 -0.092 0.000 1.351 127 H HN 0.304 nan 8.280 nan 0.000 0.592 128 D N 3.340 123.360 120.400 -0.633 0.000 2.689 128 D HA -0.254 4.386 4.640 -0.001 0.000 0.237 128 D C -0.449 175.738 176.300 -0.189 0.000 1.148 128 D CA 1.548 55.285 54.000 -0.438 0.000 0.656 128 D CB -1.703 38.839 40.800 -0.429 0.000 1.050 128 D HN 0.915 nan 8.370 nan 0.000 0.426 129 N N -1.126 117.491 118.700 -0.139 0.000 2.714 129 N HA -0.173 4.567 4.740 -0.001 0.000 0.253 129 N C 1.076 176.550 175.510 -0.060 0.000 1.024 129 N CA 1.401 54.405 53.050 -0.076 0.000 0.726 129 N CB -1.104 37.347 38.487 -0.060 0.000 0.908 129 N HN 0.778 nan 8.380 nan 0.000 0.542 130 G N -0.965 107.796 108.800 -0.065 0.000 2.196 130 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.268 130 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.268 130 G C 1.020 175.885 174.900 -0.058 0.000 0.975 130 G CA 0.684 45.752 45.100 -0.055 0.000 0.648 130 G HN 0.608 nan 8.290 nan 0.000 0.538 131 N N 0.031 118.698 118.700 -0.055 0.000 2.142 131 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 131 N C 2.253 177.757 175.510 -0.010 0.000 1.023 131 N CA 1.888 54.927 53.050 -0.019 0.000 0.852 131 N CB -0.279 38.210 38.487 0.004 0.000 0.998 131 N HN 0.499 nan 8.380 nan 0.000 0.424 132 T N 1.958 116.478 114.554 -0.056 0.000 2.720 132 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 132 T C 1.958 176.501 174.700 -0.261 0.000 1.037 132 T CA 0.654 62.674 62.100 -0.133 0.000 1.144 132 T CB -0.276 68.393 68.868 -0.331 0.000 0.864 132 T HN 0.082 nan 8.240 nan 0.000 0.444 133 L N 1.220 122.272 121.223 -0.286 0.000 2.093 133 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 133 L C 2.405 179.192 176.870 -0.137 0.000 1.085 133 L CA 1.672 56.406 54.840 -0.178 0.000 0.755 133 L CB -0.605 41.416 42.059 -0.063 0.000 0.904 133 L HN 0.141 nan 8.230 nan 0.000 0.435 134 E N -0.663 119.479 120.200 -0.096 0.000 2.058 134 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 134 E C 2.227 178.766 176.600 -0.100 0.000 0.997 134 E CA 1.707 58.056 56.400 -0.085 0.000 0.801 134 E CB -0.344 29.335 29.700 -0.036 0.000 0.746 134 E HN 0.396 nan 8.360 nan 0.000 0.450 135 V N 1.124 121.011 119.914 -0.046 0.000 2.287 135 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 135 V C 2.546 178.572 176.094 -0.114 0.000 1.053 135 V CA 1.417 63.712 62.300 -0.007 0.000 1.027 135 V CB -0.477 31.424 31.823 0.131 0.000 0.646 135 V HN 0.087 nan 8.190 nan 0.000 0.447 136 V N 0.003 119.751 119.914 -0.276 0.000 2.295 136 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 136 V C 2.437 178.251 176.094 -0.467 0.000 1.049 136 V CA 2.482 64.477 62.300 -0.508 0.000 1.024 136 V CB -0.673 30.817 31.823 -0.554 0.000 0.648 136 V HN 0.622 nan 8.190 nan 0.000 0.447 137 K N 0.308 120.319 120.400 -0.649 0.000 2.009 137 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 137 K C 2.000 178.388 176.600 -0.354 0.000 1.049 137 K CA 2.154 57.924 56.287 -0.862 0.000 0.929 137 K CB -0.277 31.830 32.500 -0.655 0.000 0.714 137 K HN 0.436 nan 8.250 nan 0.000 0.440 138 N N 0.288 118.878 118.700 -0.183 0.000 2.120 138 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 138 N C 1.732 177.237 175.510 -0.008 0.000 1.024 138 N CA 1.902 54.914 53.050 -0.063 0.000 0.852 138 N CB -0.814 37.657 38.487 -0.028 0.000 1.003 138 N HN 0.300 nan 8.380 nan 0.000 0.424 139 T N 1.457 116.021 114.554 0.017 0.000 2.788 139 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 139 T C 1.863 176.619 174.700 0.093 0.000 1.044 139 T CA 0.894 63.049 62.100 0.092 0.000 1.139 139 T CB -0.037 68.952 68.868 0.202 0.000 0.867 139 T HN 0.107 nan 8.240 nan 0.000 0.454 140 M N 1.511 121.150 119.600 0.066 0.000 2.132 140 M HA 0.028 4.508 4.480 -0.001 0.000 0.263 140 M C 1.926 178.339 176.300 0.189 0.000 1.065 140 M CA 1.153 56.525 55.300 0.121 0.000 1.122 140 M CB -1.466 31.211 32.600 0.127 0.000 1.365 140 M HN 0.330 nan 8.290 nan 0.000 0.411 141 N N -0.064 118.702 118.700 0.110 0.000 2.084 141 N HA -0.188 4.552 4.740 -0.001 0.000 0.190 141 N C 1.689 177.263 175.510 0.107 0.000 1.030 141 N CA 1.086 54.205 53.050 0.115 0.000 0.849 141 N CB -0.105 38.419 38.487 0.061 0.000 1.012 141 N HN 0.430 nan 8.380 nan 0.000 0.423 142 E N 0.981 121.232 120.200 0.085 0.000 2.160 142 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 142 E C 1.298 177.953 176.600 0.092 0.000 0.991 142 E CA 0.708 57.151 56.400 0.073 0.000 0.810 142 E CB 0.049 29.785 29.700 0.059 0.000 0.742 142 E HN 0.373 nan 8.360 nan 0.000 0.466 143 L N 0.481 121.792 121.223 0.147 0.000 2.627 143 L HA 0.011 4.351 4.340 -0.001 0.000 0.233 143 L C 0.064 177.053 176.870 0.197 0.000 1.144 143 L CA 0.095 55.049 54.840 0.191 0.000 0.892 143 L CB 0.156 42.359 42.059 0.241 0.000 1.039 143 L HN 0.110 nan 8.230 nan 0.000 0.442 144 D N -1.117 119.357 120.400 0.124 0.000 2.798 144 D HA -0.216 4.424 4.640 -0.001 0.000 0.237 144 D C -0.898 175.303 176.300 -0.164 0.000 1.092 144 D CA 0.666 54.657 54.000 -0.015 0.000 0.727 144 D CB -1.146 39.603 40.800 -0.084 0.000 1.087 144 D HN 0.188 nan 8.370 nan 0.000 0.437 145 Y N -0.541 119.805 120.300 0.076 0.000 2.602 145 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 145 Y C 0.756 176.728 175.900 0.120 0.000 1.029 145 Y CA -0.495 57.669 58.100 0.107 0.000 1.080 145 Y CB 1.748 40.279 38.460 0.118 0.000 1.284 145 Y HN 0.006 nan 8.280 nan 0.000 0.485 146 S N 0.826 116.708 115.700 0.304 0.000 2.608 146 S HA 0.658 5.127 4.470 -0.001 0.000 0.291 146 S C -1.269 173.455 174.600 0.207 0.000 1.146 146 S CA -0.593 57.720 58.200 0.189 0.000 1.043 146 S CB 1.338 64.632 63.200 0.156 0.000 1.037 146 S HN 0.451 nan 8.310 nan 0.000 0.520 147 F N 2.501 122.385 119.950 -0.110 0.000 2.449 147 F HA 0.452 4.978 4.527 -0.001 0.000 0.342 147 F C -0.334 175.342 175.800 -0.207 0.000 1.127 147 F CA -0.527 57.429 58.000 -0.074 0.000 0.975 147 F CB 1.132 40.137 39.000 0.008 0.000 1.146 147 F HN 0.689 nan 8.300 nan 0.000 0.444 148 H N 4.874 123.756 119.070 -0.313 0.000 2.589 148 H HA 0.778 5.333 4.556 -0.001 0.000 0.335 148 H C -1.001 174.234 175.328 -0.155 0.000 1.019 148 H CA -0.795 55.197 56.048 -0.095 0.000 1.213 148 H CB 1.649 31.400 29.762 -0.018 0.000 1.472 148 H HN 0.734 nan 8.280 nan 0.000 0.508 149 A N 3.113 126.023 122.820 0.151 0.000 2.515 149 A HA 0.673 4.993 4.320 -0.001 0.000 0.298 149 A C -0.843 176.773 177.584 0.053 0.000 1.059 149 A CA -0.722 51.378 52.037 0.105 0.000 0.698 149 A CB 2.567 21.536 19.000 -0.051 0.000 1.289 149 A HN 0.632 nan 8.150 nan 0.000 0.404 150 K N 0.593 120.884 120.400 -0.180 0.000 2.579 150 K HA 0.590 4.909 4.320 -0.001 0.000 0.284 150 K C -1.944 174.548 176.600 -0.179 0.000 0.990 150 K CA -0.567 55.505 56.287 -0.357 0.000 0.880 150 K CB 2.385 34.277 32.500 -1.013 0.000 1.488 150 K HN 0.494 nan 8.250 nan 0.000 0.425 151 V N 3.985 123.836 119.914 -0.105 0.000 2.370 151 V HA 0.449 4.569 4.120 -0.001 0.000 0.283 151 V C -0.598 175.508 176.094 0.020 0.000 1.023 151 V CA -0.676 61.619 62.300 -0.009 0.000 0.857 151 V CB 1.057 32.880 31.823 0.000 0.000 0.985 151 V HN 0.495 nan 8.190 nan 0.000 0.443 152 L N 4.560 125.858 121.223 0.126 0.000 2.356 152 L HA 0.569 4.909 4.340 -0.001 0.000 0.277 152 L C -0.171 176.803 176.870 0.173 0.000 0.996 152 L CA -0.577 54.352 54.840 0.148 0.000 0.822 152 L CB 1.910 44.017 42.059 0.080 0.000 1.256 152 L HN 0.489 nan 8.230 nan 0.000 0.413 153 N N 1.616 120.403 118.700 0.144 0.000 2.444 153 N HA 0.272 5.012 4.740 -0.001 0.000 0.271 153 N C 0.687 176.280 175.510 0.138 0.000 1.069 153 N CA 0.060 53.170 53.050 0.099 0.000 0.965 153 N CB 2.139 40.648 38.487 0.037 0.000 1.092 153 N HN 0.767 nan 8.380 nan 0.000 0.476 154 A N 3.694 126.579 122.820 0.109 0.000 2.024 154 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 154 A C 1.900 179.504 177.584 0.033 0.000 1.164 154 A CA 1.360 53.462 52.037 0.108 0.000 0.643 154 A CB -0.627 18.411 19.000 0.063 0.000 0.806 154 A HN 0.771 nan 8.150 nan 0.000 0.451 155 L N -2.921 118.283 121.223 -0.032 0.000 2.456 155 L HA 0.038 4.378 4.340 -0.001 0.000 0.224 155 L C 0.712 177.443 176.870 -0.233 0.000 1.148 155 L CA 1.815 56.588 54.840 -0.112 0.000 0.825 155 L CB -0.466 41.542 42.059 -0.084 0.000 0.937 155 L HN 0.048 nan 8.230 nan 0.000 0.450 156 D N -0.976 119.242 120.400 -0.303 0.000 2.339 156 D HA 0.028 4.667 4.640 -0.001 0.000 0.217 156 D C 0.086 175.628 176.300 -1.263 0.000 1.050 156 D CA 0.710 54.300 54.000 -0.683 0.000 0.856 156 D CB 0.177 40.530 40.800 -0.746 0.000 0.922 156 D HN 0.548 nan 8.370 nan 0.000 0.518 157 Y N -0.814 119.142 120.300 -0.573 0.000 2.629 157 Y HA 0.383 4.932 4.550 -0.001 0.000 0.282 157 Y C 1.519 177.200 175.900 -0.364 0.000 0.994 157 Y CA -0.454 57.212 58.100 -0.723 0.000 1.126 157 Y CB 1.137 39.449 38.460 -0.247 0.000 1.187 157 Y HN -0.044 nan 8.280 nan 0.000 0.600 158 G N 0.204 108.801 108.800 -0.338 0.000 2.225 158 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 158 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 158 G C -0.088 174.792 174.900 -0.033 0.000 0.988 158 G CA -0.079 45.017 45.100 -0.006 0.000 0.625 158 G HN 0.201 nan 8.290 nan 0.000 0.527 159 I N 2.414 122.956 120.570 -0.047 0.000 2.354 159 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 159 I C -1.957 174.104 176.117 -0.094 0.000 0.989 159 I CA -2.851 58.418 61.300 -0.052 0.000 1.188 159 I CB 1.406 39.400 38.000 -0.010 0.000 1.342 159 I HN -0.107 nan 8.210 nan 0.000 0.457 160 P HA 0.141 nan 4.420 nan 0.000 0.230 160 P C -0.522 176.740 177.300 -0.063 0.000 1.791 160 P CA 0.070 63.095 63.100 -0.125 0.000 1.020 160 P CB 0.309 31.917 31.700 -0.153 0.000 1.977 161 Q N 1.277 121.049 119.800 -0.047 0.000 2.309 161 Q HA 0.215 4.555 4.340 -0.001 0.000 0.273 161 Q C -0.739 175.249 176.000 -0.020 0.000 1.040 161 Q CA -0.803 54.984 55.803 -0.026 0.000 0.834 161 Q CB 2.338 31.068 28.738 -0.013 0.000 1.345 161 Q HN 0.033 nan 8.270 nan 0.000 0.414 162 K N 4.193 124.578 120.400 -0.024 0.000 2.142 162 K HA 0.191 4.511 4.320 -0.001 0.000 0.250 162 K C -0.930 175.666 176.600 -0.007 0.000 1.148 162 K CA 0.032 56.307 56.287 -0.019 0.000 1.040 162 K CB 0.230 32.710 32.500 -0.034 0.000 1.569 162 K HN 0.493 nan 8.250 nan 0.000 0.361 163 R N 3.561 124.067 120.500 0.009 0.000 2.412 163 R HA 0.143 4.483 4.340 -0.001 0.000 0.304 163 R C -1.119 175.200 176.300 0.031 0.000 1.066 163 R CA -0.407 55.703 56.100 0.017 0.000 0.923 163 R CB 0.794 31.108 30.300 0.023 0.000 1.156 163 R HN 0.484 nan 8.270 nan 0.000 0.513 164 E N 4.472 124.684 120.200 0.020 0.000 2.115 164 E HA 0.320 4.670 4.350 -0.001 0.000 0.282 164 E C -0.402 176.192 176.600 -0.010 0.000 0.987 164 E CA -0.800 55.615 56.400 0.025 0.000 0.797 164 E CB 1.305 31.016 29.700 0.019 0.000 1.086 164 E HN 0.225 nan 8.360 nan 0.000 0.397 165 R N 2.001 122.487 120.500 -0.023 0.000 2.888 165 R HA 0.533 4.873 4.340 -0.001 0.000 0.266 165 R C -0.520 175.643 176.300 -0.229 0.000 1.020 165 R CA -0.994 54.991 56.100 -0.192 0.000 0.963 165 R CB 1.731 31.791 30.300 -0.401 0.000 1.197 165 R HN 0.567 nan 8.270 nan 0.000 0.481 166 I N 1.418 121.794 120.570 -0.324 0.000 2.377 166 I HA 0.363 4.533 4.170 -0.001 0.000 0.293 166 I C -1.126 174.769 176.117 -0.371 0.000 0.987 166 I CA -0.802 60.376 61.300 -0.203 0.000 1.185 166 I CB 0.748 38.712 38.000 -0.061 0.000 1.341 166 I HN 0.408 nan 8.210 nan 0.000 0.455 167 Y N 7.088 127.385 120.300 -0.005 0.000 2.360 167 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 167 Y C -0.238 175.740 175.900 0.130 0.000 1.039 167 Y CA -0.701 57.470 58.100 0.118 0.000 1.109 167 Y CB 1.864 40.468 38.460 0.240 0.000 1.201 167 Y HN 0.389 nan 8.280 nan 0.000 0.458 168 M N 5.456 125.201 119.600 0.242 0.000 2.142 168 M HA 0.498 4.977 4.480 -0.001 0.000 0.299 168 M C -1.544 174.764 176.300 0.013 0.000 0.960 168 M CA -0.424 54.890 55.300 0.023 0.000 0.920 168 M CB 1.581 34.184 32.600 0.004 0.000 1.541 168 M HN 0.341 nan 8.290 nan 0.000 0.429 169 I N 2.303 122.767 120.570 -0.178 0.000 2.474 169 I HA 0.546 4.716 4.170 -0.001 0.000 0.294 169 I C -0.732 175.172 176.117 -0.356 0.000 1.005 169 I CA -0.698 60.361 61.300 -0.402 0.000 1.113 169 I CB 1.585 39.101 38.000 -0.807 0.000 1.289 169 I HN 0.720 nan 8.210 nan 0.000 0.436 170 C N 6.081 125.163 119.300 -0.363 0.000 2.446 170 C HA 0.593 5.053 4.460 -0.001 0.000 0.329 170 C C -0.311 174.628 174.990 -0.085 0.000 1.166 170 C CA -0.721 58.244 59.018 -0.089 0.000 1.341 170 C CB 0.609 28.378 27.740 0.048 0.000 1.970 170 C HN 0.514 nan 8.230 nan 0.000 0.452 171 F N 1.646 121.729 119.950 0.223 0.000 2.422 171 F HA 0.536 5.063 4.527 -0.000 0.000 0.333 171 F C 0.992 176.887 175.800 0.159 0.000 1.095 171 F CA -0.597 57.512 58.000 0.181 0.000 1.038 171 F CB 0.825 39.861 39.000 0.060 0.000 1.156 171 F HN 0.443 nan 8.300 nan 0.000 0.483 172 R N 1.831 122.419 120.500 0.146 0.000 2.623 172 R HA 0.002 4.341 4.340 -0.001 0.000 0.271 172 R C 0.984 177.197 176.300 -0.145 0.000 1.043 172 R CA -0.052 55.814 56.100 -0.391 0.000 1.083 172 R CB 0.433 30.564 30.300 -0.282 0.000 0.974 172 R HN 0.684 nan 8.270 nan 0.000 0.436 173 N N 2.319 120.897 118.700 -0.205 0.000 2.289 173 N HA -0.194 4.546 4.740 -0.001 0.000 0.184 173 N C 0.873 176.352 175.510 -0.052 0.000 1.016 173 N CA 1.733 54.737 53.050 -0.076 0.000 0.872 173 N CB -0.083 38.363 38.487 -0.068 0.000 0.973 173 N HN 0.644 nan 8.380 nan 0.000 0.433 174 D N -0.453 119.904 120.400 -0.071 0.000 2.347 174 D HA -0.039 4.601 4.640 -0.001 0.000 0.215 174 D C 1.775 178.055 176.300 -0.033 0.000 0.976 174 D CA 0.326 54.298 54.000 -0.047 0.000 0.884 174 D CB -0.304 40.466 40.800 -0.049 0.000 0.915 174 D HN 0.197 nan 8.370 nan 0.000 0.526 175 L N -0.527 120.681 121.223 -0.026 0.000 2.240 175 L HA -0.010 4.329 4.340 -0.001 0.000 0.211 175 L C 0.642 177.490 176.870 -0.037 0.000 1.106 175 L CA 0.215 55.042 54.840 -0.020 0.000 0.793 175 L CB -0.577 41.489 42.059 0.011 0.000 0.927 175 L HN 0.119 nan 8.230 nan 0.000 0.446 176 N N 1.245 119.927 118.700 -0.031 0.000 2.708 176 N HA -0.186 4.554 4.740 -0.001 0.000 0.255 176 N C -0.553 174.921 175.510 -0.060 0.000 1.046 176 N CA 0.372 53.404 53.050 -0.030 0.000 0.715 176 N CB -0.655 37.819 38.487 -0.022 0.000 0.895 176 N HN 0.065 nan 8.380 nan 0.000 0.545 177 I N 1.574 122.069 120.570 -0.126 0.000 2.337 177 I HA 0.075 4.244 4.170 -0.001 0.000 0.291 177 I C 1.364 177.391 176.117 -0.151 0.000 1.046 177 I CA 0.263 61.415 61.300 -0.246 0.000 1.324 177 I CB 1.400 38.983 38.000 -0.695 0.000 1.409 177 I HN 0.232 nan 8.210 nan 0.000 0.494 178 Q N 4.658 124.406 119.800 -0.087 0.000 2.139 178 Q HA 0.127 4.467 4.340 -0.001 0.000 0.219 178 Q C 0.180 176.153 176.000 -0.046 0.000 0.805 178 Q CA 0.072 55.859 55.803 -0.026 0.000 1.024 178 Q CB 0.603 29.347 28.738 0.009 0.000 1.163 178 Q HN 0.751 nan 8.270 nan 0.000 0.485 179 N N -0.738 117.900 118.700 -0.105 0.000 2.377 179 N HA 0.037 4.777 4.740 -0.001 0.000 0.259 179 N C -0.483 174.927 175.510 -0.167 0.000 1.332 179 N CA -0.429 52.540 53.050 -0.135 0.000 0.877 179 N CB -0.408 37.965 38.487 -0.190 0.000 1.299 179 N HN -0.028 nan 8.380 nan 0.000 0.501 180 F N 3.154 122.913 119.950 -0.317 0.000 2.429 180 F HA 0.344 4.871 4.527 -0.001 0.000 0.348 180 F C 0.114 175.725 175.800 -0.315 0.000 1.109 180 F CA -0.132 57.664 58.000 -0.341 0.000 1.232 180 F CB 0.825 39.573 39.000 -0.420 0.000 1.157 180 F HN 0.219 nan 8.300 nan 0.000 0.564 181 Q N 4.421 123.400 119.800 -1.370 0.000 2.340 181 Q HA 0.399 4.738 4.340 -0.001 0.000 0.276 181 Q C -1.898 173.462 176.000 -1.067 0.000 1.048 181 Q CA -0.933 54.321 55.803 -0.915 0.000 0.832 181 Q CB 1.601 30.097 28.738 -0.403 0.000 1.373 181 Q HN 0.523 nan 8.270 nan 0.000 0.409 182 F N 2.928 122.611 119.950 -0.445 0.000 2.443 182 F HA 0.300 4.826 4.527 -0.000 0.000 0.353 182 F C -1.612 174.084 175.800 -0.173 0.000 1.101 182 F CA -1.633 56.218 58.000 -0.247 0.000 1.226 182 F CB 0.382 39.348 39.000 -0.057 0.000 1.140 182 F HN 0.423 nan 8.300 nan 0.000 0.557 183 P HA -0.043 nan 4.420 nan 0.000 0.266 183 P C -0.775 176.632 177.300 0.180 0.000 1.193 183 P CA -0.154 62.981 63.100 0.059 0.000 0.770 183 P CB 0.529 32.239 31.700 0.016 0.000 0.836 184 K N 3.026 123.490 120.400 0.106 0.000 2.218 184 K HA 0.395 4.714 4.320 -0.001 0.000 0.276 184 K C -2.126 174.499 176.600 0.041 0.000 1.022 184 K CA -1.764 54.565 56.287 0.070 0.000 0.946 184 K CB -0.421 32.085 32.500 0.009 0.000 1.000 184 K HN 0.345 nan 8.250 nan 0.000 0.468 185 P HA 0.291 nan 4.420 nan 0.000 0.274 185 P C -0.769 176.426 177.300 -0.174 0.000 1.246 185 P CA -0.329 62.472 63.100 -0.498 0.000 0.795 185 P CB 0.394 31.831 31.700 -0.439 0.000 1.006 186 F N -2.962 116.758 119.950 -0.382 0.000 2.754 186 F HA 0.575 5.101 4.527 -0.000 0.000 0.320 186 F C -0.406 175.274 175.800 -0.200 0.000 1.156 186 F CA -1.432 56.426 58.000 -0.237 0.000 0.950 186 F CB 0.860 39.741 39.000 -0.199 0.000 1.388 186 F HN 0.113 nan 8.300 nan 0.000 0.485 187 E N 1.043 121.339 120.200 0.160 0.000 2.338 187 E HA 0.321 4.671 4.350 -0.001 0.000 0.272 187 E C -1.235 175.401 176.600 0.059 0.000 1.029 187 E CA -0.781 55.650 56.400 0.052 0.000 0.872 187 E CB 1.500 31.237 29.700 0.060 0.000 1.015 187 E HN 0.524 nan 8.360 nan 0.000 0.417 188 L N 4.011 125.202 121.223 -0.055 0.000 2.331 188 L HA 0.128 4.468 4.340 -0.001 0.000 0.278 188 L C 0.193 176.992 176.870 -0.117 0.000 1.106 188 L CA 0.441 55.197 54.840 -0.140 0.000 0.824 188 L CB 0.479 42.388 42.059 -0.250 0.000 1.142 188 L HN 0.489 nan 8.230 nan 0.000 0.443 189 N N 2.485 121.100 118.700 -0.141 0.000 2.299 189 N HA 0.199 4.938 4.740 -0.001 0.000 0.246 189 N C -1.013 174.409 175.510 -0.147 0.000 1.254 189 N CA 0.011 53.023 53.050 -0.063 0.000 0.879 189 N CB 0.861 39.364 38.487 0.025 0.000 1.214 189 N HN 0.604 nan 8.380 nan 0.000 0.510 190 T N 0.276 114.554 114.554 -0.461 0.000 2.952 190 T HA 0.538 4.888 4.350 -0.001 0.000 0.305 190 T C -0.847 173.400 174.700 -0.755 0.000 1.064 190 T CA -0.337 61.549 62.100 -0.357 0.000 1.008 190 T CB 1.395 70.149 68.868 -0.190 0.000 1.078 190 T HN -0.126 nan 8.240 nan 0.000 0.459 191 F N 0.131 120.074 119.950 -0.012 0.000 2.618 191 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 191 F C 1.602 177.377 175.800 -0.041 0.000 1.061 191 F CA -1.222 56.765 58.000 -0.022 0.000 0.974 191 F CB 0.780 39.771 39.000 -0.014 0.000 1.310 191 F HN 0.303 nan 8.300 nan 0.000 0.491 192 V N 0.996 120.990 119.914 0.134 0.000 2.370 192 V HA -0.348 3.772 4.120 -0.001 0.000 0.252 192 V C 2.200 178.286 176.094 -0.013 0.000 1.068 192 V CA 2.513 64.806 62.300 -0.012 0.000 1.061 192 V CB -1.055 30.714 31.823 -0.090 0.000 0.656 192 V HN 0.817 nan 8.190 nan 0.000 0.455 193 K N 0.040 120.472 120.400 0.053 0.000 2.442 193 K HA -0.162 4.158 4.320 -0.001 0.000 0.198 193 K C 1.050 177.669 176.600 0.032 0.000 1.042 193 K CA 1.727 58.034 56.287 0.033 0.000 0.958 193 K CB -0.228 32.300 32.500 0.046 0.000 0.766 193 K HN 0.419 nan 8.250 nan 0.000 0.474 194 D N 0.797 121.224 120.400 0.046 0.000 2.339 194 D HA 0.065 4.704 4.640 -0.001 0.000 0.217 194 D C 1.353 177.653 176.300 0.001 0.000 1.050 194 D CA 0.473 54.491 54.000 0.030 0.000 0.856 194 D CB 0.383 41.210 40.800 0.046 0.000 0.922 194 D HN 0.303 nan 8.370 nan 0.000 0.518 195 L N -0.104 121.109 121.223 -0.017 0.000 2.731 195 L HA 0.232 4.571 4.340 -0.001 0.000 0.240 195 L C 0.815 177.663 176.870 -0.036 0.000 1.120 195 L CA -0.046 54.776 54.840 -0.030 0.000 0.913 195 L CB 0.418 42.449 42.059 -0.046 0.000 1.213 195 L HN -0.182 nan 8.230 nan 0.000 0.515 196 L N 1.277 122.478 121.223 -0.038 0.000 2.467 196 L HA 0.127 4.466 4.340 -0.001 0.000 0.270 196 L C 0.192 177.041 176.870 -0.035 0.000 1.205 196 L CA 0.000 54.816 54.840 -0.040 0.000 0.828 196 L CB 0.528 42.564 42.059 -0.038 0.000 1.101 196 L HN 0.066 nan 8.230 nan 0.000 0.479 197 L N 2.016 123.212 121.223 -0.045 0.000 2.454 197 L HA 0.373 4.712 4.340 -0.001 0.000 0.256 197 L C -1.930 174.911 176.870 -0.048 0.000 1.136 197 L CA -1.808 52.996 54.840 -0.060 0.000 0.804 197 L CB 0.520 42.510 42.059 -0.115 0.000 1.181 197 L HN 0.385 nan 8.230 nan 0.000 0.469 198 P HA 0.045 nan 4.420 nan 0.000 0.269 198 P C -0.394 176.888 177.300 -0.030 0.000 1.215 198 P CA -0.191 62.891 63.100 -0.030 0.000 0.780 198 P CB 0.529 32.213 31.700 -0.026 0.000 0.898 199 D N 0.103 120.494 120.400 -0.015 0.000 2.158 199 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 199 D C 1.808 178.105 176.300 -0.005 0.000 0.995 199 D CA 1.908 55.903 54.000 -0.008 0.000 0.846 199 D CB -0.384 40.416 40.800 0.001 0.000 0.941 199 D HN 0.378 nan 8.370 nan 0.000 0.456 200 S N -0.104 115.595 115.700 -0.002 0.000 2.419 200 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 200 S C 1.655 176.267 174.600 0.019 0.000 1.016 200 S CA 0.798 59.005 58.200 0.010 0.000 0.974 200 S CB -0.270 62.935 63.200 0.008 0.000 0.786 200 S HN 0.331 nan 8.310 nan 0.000 0.492 201 E N 0.783 120.978 120.200 -0.008 0.000 2.385 201 E HA 0.055 4.405 4.350 -0.001 0.000 0.194 201 E C 1.473 178.069 176.600 -0.007 0.000 1.013 201 E CA 0.817 57.210 56.400 -0.011 0.000 0.866 201 E CB 0.281 29.926 29.700 -0.092 0.000 0.832 201 E HN 0.645 nan 8.360 nan 0.000 0.500 202 V N -2.180 117.697 119.914 -0.061 0.000 3.319 202 V HA 0.203 4.323 4.120 -0.001 0.000 0.317 202 V C 1.360 177.359 176.094 -0.159 0.000 1.411 202 V CA -0.012 62.195 62.300 -0.156 0.000 1.112 202 V CB 0.339 32.104 31.823 -0.097 0.000 1.031 202 V HN 0.017 nan 8.190 nan 0.000 0.448 203 E N 1.738 121.919 120.200 -0.031 0.000 2.118 203 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 203 E C 2.016 178.637 176.600 0.034 0.000 0.992 203 E CA 1.867 58.279 56.400 0.021 0.000 0.804 203 E CB -0.174 29.569 29.700 0.072 0.000 0.741 203 E HN 1.006 nan 8.360 nan 0.000 0.458 204 H N -0.565 118.540 119.070 0.060 0.000 2.546 204 H HA -0.024 4.532 4.556 -0.001 0.000 0.277 204 H C 1.645 177.018 175.328 0.076 0.000 1.004 204 H CA 0.543 56.628 56.048 0.062 0.000 1.231 204 H CB -0.158 29.643 29.762 0.065 0.000 1.382 204 H HN 0.218 nan 8.280 nan 0.000 0.580 205 L N 1.326 122.425 121.223 -0.206 0.000 2.592 205 L HA 0.145 4.485 4.340 -0.001 0.000 0.227 205 L C 0.399 177.283 176.870 0.024 0.000 1.127 205 L CA -0.293 54.506 54.840 -0.068 0.000 0.884 205 L CB 0.446 42.451 42.059 -0.089 0.000 1.065 205 L HN -0.029 nan 8.230 nan 0.000 0.457 206 V N 1.144 121.073 119.914 0.025 0.000 2.963 206 V HA 0.077 4.197 4.120 -0.001 0.000 0.306 206 V C 0.172 176.292 176.094 0.044 0.000 1.077 206 V CA 0.301 62.635 62.300 0.056 0.000 1.124 206 V CB 1.570 33.420 31.823 0.046 0.000 0.987 206 V HN 0.067 nan 8.190 nan 0.000 0.487 207 I N 2.599 123.205 120.570 0.059 0.000 2.534 207 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 207 I C -1.039 175.102 176.117 0.039 0.000 1.094 207 I CA -0.283 61.019 61.300 0.004 0.000 1.055 207 I CB 2.021 39.948 38.000 -0.121 0.000 1.225 207 I HN 0.552 nan 8.210 nan 0.000 0.435 208 D N 7.473 127.883 120.400 0.017 0.000 2.473 208 D HA 0.311 4.951 4.640 -0.001 0.000 0.226 208 D C -0.400 175.907 176.300 0.011 0.000 1.089 208 D CA -0.330 53.685 54.000 0.026 0.000 0.883 208 D CB 0.983 41.795 40.800 0.021 0.000 1.029 208 D HN 0.388 nan 8.370 nan 0.000 0.517 209 R N 2.451 122.964 120.500 0.021 0.000 2.474 209 R HA 0.286 4.626 4.340 -0.001 0.000 0.295 209 R C 1.173 177.482 176.300 0.015 0.000 0.980 209 R CA -0.569 55.536 56.100 0.008 0.000 0.934 209 R CB 1.712 32.016 30.300 0.006 0.000 1.101 209 R HN 0.167 nan 8.270 nan 0.000 0.469 210 K N 0.963 121.367 120.400 0.006 0.000 2.487 210 K HA -0.043 4.276 4.320 -0.001 0.000 0.192 210 K C 0.043 176.647 176.600 0.006 0.000 1.027 210 K CA 0.635 56.926 56.287 0.006 0.000 1.054 210 K CB 0.307 32.808 32.500 0.002 0.000 0.824 210 K HN 0.528 nan 8.250 nan 0.000 0.510 211 D N 0.665 121.070 120.400 0.008 0.000 2.615 211 D HA -0.004 4.636 4.640 -0.001 0.000 0.236 211 D C -0.063 176.244 176.300 0.011 0.000 1.233 211 D CA -0.437 53.567 54.000 0.007 0.000 0.829 211 D CB -0.206 40.596 40.800 0.005 0.000 1.024 211 D HN -0.057 nan 8.370 nan 0.000 0.490 212 L N 0.945 122.177 121.223 0.015 0.000 2.360 212 L HA 0.306 4.646 4.340 -0.001 0.000 0.276 212 L C -0.853 176.016 176.870 -0.003 0.000 1.121 212 L CA -0.308 54.540 54.840 0.014 0.000 0.845 212 L CB 1.296 43.369 42.059 0.022 0.000 1.143 212 L HN -0.058 nan 8.230 nan 0.000 0.452 213 V N 6.644 126.549 119.914 -0.015 0.000 2.380 213 V HA 0.377 4.497 4.120 -0.001 0.000 0.286 213 V C 0.012 176.084 176.094 -0.037 0.000 1.015 213 V CA -0.765 61.522 62.300 -0.023 0.000 0.834 213 V CB 1.315 33.124 31.823 -0.023 0.000 1.009 213 V HN 0.694 nan 8.190 nan 0.000 0.428 214 M N 3.946 123.526 119.600 -0.033 0.000 2.162 214 M HA 0.276 4.755 4.480 -0.001 0.000 0.356 214 M C 1.091 177.366 176.300 -0.041 0.000 1.303 214 M CA 0.091 55.365 55.300 -0.042 0.000 1.116 214 M CB 0.820 33.400 32.600 -0.033 0.000 1.632 214 M HN 0.819 nan 8.290 nan 0.000 0.469 215 T N -1.043 113.480 114.554 -0.052 0.000 3.044 215 T HA 0.313 4.663 4.350 -0.001 0.000 0.260 215 T C 0.482 175.159 174.700 -0.040 0.000 1.019 215 T CA -0.188 61.885 62.100 -0.044 0.000 0.921 215 T CB 0.459 69.296 68.868 -0.051 0.000 1.053 215 T HN 0.591 nan 8.240 nan 0.000 0.533 216 N N 0.783 119.457 118.700 -0.042 0.000 2.591 216 N HA 0.285 5.024 4.740 -0.001 0.000 0.263 216 N C -1.574 173.918 175.510 -0.030 0.000 1.308 216 N CA -0.503 52.527 53.050 -0.034 0.000 0.837 216 N CB 2.660 41.125 38.487 -0.035 0.000 1.548 216 N HN 0.252 nan 8.380 nan 0.000 0.493 217 Q N 0.564 120.351 119.800 -0.023 0.000 2.214 217 Q HA 0.237 4.576 4.340 -0.001 0.000 0.251 217 Q C -0.489 175.500 176.000 -0.018 0.000 0.936 217 Q CA -0.636 55.155 55.803 -0.020 0.000 0.894 217 Q CB 1.580 30.308 28.738 -0.016 0.000 1.252 217 Q HN 0.444 nan 8.270 nan 0.000 0.448 218 E N 1.832 122.023 120.200 -0.016 0.000 2.442 218 E HA 0.027 4.376 4.350 -0.001 0.000 0.262 218 E C -0.694 175.896 176.600 -0.016 0.000 1.004 218 E CA -0.026 56.366 56.400 -0.013 0.000 0.928 218 E CB 0.342 30.037 29.700 -0.009 0.000 0.937 218 E HN 0.443 nan 8.360 nan 0.000 0.446 219 I N 0.660 121.219 120.570 -0.019 0.000 2.834 219 I HA 0.333 4.502 4.170 -0.001 0.000 0.305 219 I C 0.177 176.272 176.117 -0.038 0.000 1.008 219 I CA -0.709 60.574 61.300 -0.028 0.000 1.273 219 I CB 1.421 39.401 38.000 -0.033 0.000 1.432 219 I HN 0.524 nan 8.210 nan 0.000 0.557 220 E N 0.911 121.085 120.200 -0.043 0.000 2.473 220 E HA 0.218 4.568 4.350 -0.001 0.000 0.204 220 E C -0.363 176.197 176.600 -0.066 0.000 0.994 220 E CA 0.025 56.397 56.400 -0.046 0.000 0.945 220 E CB 0.196 29.876 29.700 -0.034 0.000 0.990 220 E HN 0.686 nan 8.360 nan 0.000 0.493 221 Q N 0.758 120.508 119.800 -0.084 0.000 2.372 221 Q HA 0.392 4.732 4.340 -0.001 0.000 0.273 221 Q C -0.841 175.047 176.000 -0.187 0.000 1.078 221 Q CA -0.810 54.923 55.803 -0.116 0.000 0.806 221 Q CB 2.196 30.884 28.738 -0.084 0.000 1.332 221 Q HN 0.207 nan 8.270 nan 0.000 0.435 222 T N -0.426 113.942 114.554 -0.309 0.000 2.903 222 T HA 0.361 4.710 4.350 -0.001 0.000 0.314 222 T C 0.109 174.548 174.700 -0.436 0.000 1.078 222 T CA -0.303 61.433 62.100 -0.607 0.000 1.114 222 T CB 0.540 68.713 68.868 -1.158 0.000 0.987 222 T HN 0.683 nan 8.240 nan 0.000 0.548 223 T N -0.727 113.597 114.554 -0.383 0.000 2.932 223 T HA 0.516 4.865 4.350 -0.001 0.000 0.318 223 T C -3.183 171.638 174.700 0.201 0.000 1.265 223 T CA -1.530 60.545 62.100 -0.042 0.000 1.036 223 T CB 2.096 70.953 68.868 -0.018 0.000 1.209 223 T HN 0.489 nan 8.240 nan 0.000 0.484 224 P HA 0.314 nan 4.420 nan 0.000 0.219 224 P C -0.939 176.422 177.300 0.102 0.000 1.832 224 P CA -0.344 62.886 63.100 0.217 0.000 1.014 224 P CB -0.693 31.082 31.700 0.125 0.000 1.939 225 K N -1.022 119.439 120.400 0.102 0.000 2.597 225 K HA 0.401 4.721 4.320 -0.001 0.000 0.282 225 K C -0.774 175.863 176.600 0.062 0.000 0.975 225 K CA -0.845 55.477 56.287 0.058 0.000 0.867 225 K CB 0.188 32.713 32.500 0.043 0.000 1.465 225 K HN -0.065 nan 8.250 nan 0.000 0.417 226 T N -0.464 114.111 114.554 0.036 0.000 2.779 226 T HA 0.295 4.645 4.350 -0.001 0.000 0.296 226 T C 0.137 174.917 174.700 0.133 0.000 0.938 226 T CA -0.659 61.462 62.100 0.034 0.000 1.119 226 T CB 0.457 69.269 68.868 -0.094 0.000 0.891 226 T HN 0.324 nan 8.240 nan 0.000 0.526 227 V N 4.776 124.805 119.914 0.191 0.000 2.328 227 V HA 0.400 4.520 4.120 -0.001 0.000 0.278 227 V C 0.621 176.847 176.094 0.219 0.000 1.021 227 V CA -0.902 61.495 62.300 0.161 0.000 0.838 227 V CB 0.997 32.876 31.823 0.094 0.000 0.999 227 V HN 0.861 nan 8.190 nan 0.000 0.447 228 R N 4.179 124.745 120.500 0.110 0.000 2.221 228 R HA 0.444 4.784 4.340 -0.001 0.000 0.327 228 R C 0.268 176.484 176.300 -0.141 0.000 1.033 228 R CA -0.354 55.665 56.100 -0.134 0.000 0.887 228 R CB 0.841 31.025 30.300 -0.194 0.000 1.057 228 R HN 0.761 nan 8.270 nan 0.000 0.455 229 L N 2.787 123.896 121.223 -0.191 0.000 2.357 229 L HA 0.345 4.685 4.340 -0.001 0.000 0.211 229 L C 1.138 177.921 176.870 -0.145 0.000 1.075 229 L CA 0.394 55.156 54.840 -0.129 0.000 0.830 229 L CB 0.394 42.396 42.059 -0.094 0.000 0.996 229 L HN 0.773 nan 8.230 nan 0.000 0.467 230 G N -0.651 108.021 108.800 -0.214 0.000 2.606 230 G HA2 0.625 4.585 3.960 -0.001 0.000 0.300 230 G HA3 0.625 4.585 3.960 -0.001 0.000 0.300 230 G C -1.863 172.916 174.900 -0.201 0.000 1.360 230 G CA -0.347 44.651 45.100 -0.170 0.000 0.783 230 G HN -0.143 nan 8.290 nan 0.000 0.484 231 I N -0.535 119.960 120.570 -0.126 0.000 2.994 231 I HA 0.637 4.806 4.170 -0.001 0.000 0.306 231 I C -0.623 175.475 176.117 -0.032 0.000 1.195 231 I CA -1.209 60.033 61.300 -0.096 0.000 1.001 231 I CB 2.723 40.675 38.000 -0.080 0.000 1.244 231 I HN 0.621 nan 8.210 nan 0.000 0.437 232 V N 1.388 121.306 119.914 0.008 0.000 2.962 232 V HA 1.006 5.125 4.120 -0.001 0.000 0.313 232 V C 0.255 176.366 176.094 0.028 0.000 1.099 232 V CA 0.336 62.660 62.300 0.040 0.000 0.971 232 V CB 0.899 32.786 31.823 0.106 0.000 1.028 232 V HN 1.175 nan 8.190 nan 0.000 0.430 233 G N 2.879 111.690 108.800 0.018 0.000 2.583 233 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.292 233 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.292 233 G C 0.417 175.320 174.900 0.005 0.000 1.203 233 G CA 0.727 45.833 45.100 0.011 0.000 0.987 233 G HN 1.090 nan 8.290 nan 0.000 0.554 234 K N 1.610 122.013 120.400 0.005 0.000 2.374 234 K HA 0.418 4.738 4.320 -0.001 0.000 0.196 234 K C 1.426 178.025 176.600 -0.002 0.000 1.023 234 K CA 0.719 57.006 56.287 0.001 0.000 1.103 234 K CB 0.465 32.967 32.500 0.003 0.000 0.848 234 K HN 1.965 nan 8.250 nan 0.000 0.528 235 G N 1.570 110.370 108.800 -0.001 0.000 2.212 235 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.255 235 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.255 235 G C 0.275 175.175 174.900 0.000 0.000 1.062 235 G CA -0.117 44.976 45.100 -0.012 0.000 0.815 235 G HN 0.459 nan 8.290 nan 0.000 0.497 236 G N -1.318 107.490 108.800 0.014 0.000 2.537 236 G HA2 0.570 4.530 3.960 -0.001 0.000 0.297 236 G HA3 0.570 4.530 3.960 -0.001 0.000 0.297 236 G C 0.272 175.192 174.900 0.035 0.000 1.310 236 G CA -0.565 44.548 45.100 0.022 0.000 1.027 236 G HN 0.547 nan 8.290 nan 0.000 0.505 237 Q N -0.396 119.428 119.800 0.040 0.000 2.262 237 Q HA 0.318 4.657 4.340 -0.001 0.000 0.298 237 Q C 1.149 177.188 176.000 0.064 0.000 1.083 237 Q CA 1.288 57.123 55.803 0.052 0.000 0.962 237 Q CB 0.409 29.177 28.738 0.049 0.000 1.104 237 Q HN 1.180 nan 8.270 nan 0.000 0.376 238 G N 2.973 111.822 108.800 0.083 0.000 2.157 238 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 238 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 238 G C 0.224 175.248 174.900 0.208 0.000 0.982 238 G CA 0.110 45.289 45.100 0.131 0.000 0.650 238 G HN 0.696 nan 8.290 nan 0.000 0.527 239 E N -0.508 119.768 120.200 0.126 0.000 2.758 239 E HA 0.201 4.551 4.350 -0.001 0.000 0.215 239 E C 0.610 177.206 176.600 -0.006 0.000 0.985 239 E CA -0.378 56.102 56.400 0.133 0.000 1.102 239 E CB 0.734 30.480 29.700 0.075 0.000 1.042 239 E HN 0.449 nan 8.360 nan 0.000 0.480 240 R N 1.075 121.510 120.500 -0.110 0.000 2.445 240 R HA 0.529 4.868 4.340 -0.001 0.000 0.308 240 R C -0.469 175.484 176.300 -0.579 0.000 0.961 240 R CA -0.443 55.469 56.100 -0.313 0.000 0.862 240 R CB 1.858 32.012 30.300 -0.245 0.000 1.144 240 R HN -0.033 nan 8.270 nan 0.000 0.447 241 I N 3.298 123.458 120.570 -0.683 0.000 2.377 241 I HA 0.361 4.531 4.170 -0.001 0.000 0.293 241 I C -0.678 174.959 176.117 -0.800 0.000 0.987 241 I CA -0.735 60.144 61.300 -0.702 0.000 1.185 241 I CB 0.881 38.598 38.000 -0.472 0.000 1.341 241 I HN 0.449 nan 8.210 nan 0.000 0.455 242 Y N 2.720 122.783 120.300 -0.395 0.000 2.650 242 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 242 Y C 0.562 176.443 175.900 -0.032 0.000 1.082 242 Y CA -0.806 57.173 58.100 -0.202 0.000 1.171 242 Y CB 1.634 39.975 38.460 -0.199 0.000 1.326 242 Y HN 0.453 nan 8.280 nan 0.000 0.513 243 S N -0.384 115.455 115.700 0.232 0.000 2.554 243 S HA 0.168 4.638 4.470 -0.001 0.000 0.278 243 S C 0.761 175.503 174.600 0.238 0.000 1.242 243 S CA -0.207 58.099 58.200 0.178 0.000 1.051 243 S CB 0.483 63.742 63.200 0.098 0.000 0.986 243 S HN 0.785 nan 8.310 nan 0.000 0.502 244 T N 2.010 116.664 114.554 0.167 0.000 3.194 244 T HA 0.221 4.571 4.350 -0.001 0.000 0.251 244 T C 1.211 175.954 174.700 0.071 0.000 1.132 244 T CA 0.109 62.274 62.100 0.108 0.000 1.028 244 T CB -0.169 68.731 68.868 0.054 0.000 0.976 244 T HN 0.512 nan 8.240 nan 0.000 0.535 245 R N 0.391 120.919 120.500 0.047 0.000 2.334 245 R HA 0.465 4.804 4.340 -0.001 0.000 0.216 245 R C 1.409 177.669 176.300 -0.066 0.000 0.905 245 R CA 0.208 56.279 56.100 -0.049 0.000 1.064 245 R CB 0.074 30.325 30.300 -0.082 0.000 1.046 245 R HN 0.545 nan 8.270 nan 0.000 0.508 246 G N -0.347 108.503 108.800 0.083 0.000 3.194 246 G HA2 0.449 4.409 3.960 -0.001 0.000 0.160 246 G HA3 0.449 4.409 3.960 -0.001 0.000 0.160 246 G C -0.340 174.714 174.900 0.256 0.000 1.267 246 G CA -0.369 44.822 45.100 0.152 0.000 0.962 246 G HN 0.172 nan 8.290 nan 0.000 0.612 247 I N -2.348 118.321 120.570 0.164 0.000 2.957 247 I HA 0.830 5.000 4.170 -0.001 0.000 0.310 247 I C 0.081 176.226 176.117 0.047 0.000 1.063 247 I CA -1.406 59.952 61.300 0.096 0.000 1.033 247 I CB 2.139 40.169 38.000 0.050 0.000 1.230 247 I HN 0.567 nan 8.210 nan 0.000 0.447 248 A N 3.912 126.740 122.820 0.014 0.000 2.351 248 A HA 0.638 4.958 4.320 -0.001 0.000 0.257 248 A C 0.152 177.707 177.584 -0.049 0.000 1.087 248 A CA -0.687 51.372 52.037 0.037 0.000 0.798 248 A CB 0.283 19.286 19.000 0.005 0.000 1.033 248 A HN 0.776 nan 8.150 nan 0.000 0.488 249 I N -1.319 119.188 120.570 -0.105 0.000 3.021 249 I HA 0.402 4.571 4.170 -0.001 0.000 0.303 249 I C 0.248 176.340 176.117 -0.042 0.000 1.044 249 I CA -0.537 60.667 61.300 -0.160 0.000 1.266 249 I CB 0.414 38.248 38.000 -0.278 0.000 1.447 249 I HN 0.476 nan 8.210 nan 0.000 0.593 250 T N 4.743 119.279 114.554 -0.029 0.000 2.871 250 T HA 0.195 4.544 4.350 -0.001 0.000 0.296 250 T C 0.045 174.761 174.700 0.027 0.000 0.998 250 T CA -0.210 61.893 62.100 0.005 0.000 1.162 250 T CB -0.042 68.831 68.868 0.008 0.000 0.947 250 T HN 0.204 nan 8.240 nan 0.000 0.536 251 L N 3.983 125.233 121.223 0.044 0.000 2.417 251 L HA 0.419 4.758 4.340 -0.001 0.000 0.268 251 L C 0.858 177.764 176.870 0.059 0.000 1.158 251 L CA 0.370 55.248 54.840 0.064 0.000 0.819 251 L CB 0.947 43.058 42.059 0.088 0.000 1.112 251 L HN 0.883 nan 8.230 nan 0.000 0.458 252 S N 0.792 116.525 115.700 0.055 0.000 2.709 252 S HA 0.856 5.326 4.470 -0.001 0.000 0.302 252 S C 0.210 174.822 174.600 0.020 0.000 1.127 252 S CA -0.111 58.117 58.200 0.047 0.000 0.905 252 S CB 1.718 64.953 63.200 0.057 0.000 1.151 252 S HN 0.596 nan 8.310 nan 0.000 0.510 253 A N -0.597 122.214 122.820 -0.015 0.000 2.108 253 A HA 0.410 4.730 4.320 -0.001 0.000 0.206 253 A C 0.473 177.856 177.584 -0.336 0.000 1.212 253 A CA 0.025 51.947 52.037 -0.192 0.000 0.843 253 A CB -0.330 18.483 19.000 -0.311 0.000 0.902 253 A HN 0.792 nan 8.150 nan 0.000 0.477 254 Y N -0.109 120.215 120.300 0.039 0.000 2.682 254 Y HA 0.388 4.938 4.550 -0.001 0.000 0.251 254 Y C 1.423 177.336 175.900 0.022 0.000 1.172 254 Y CA -0.731 57.388 58.100 0.031 0.000 1.186 254 Y CB 0.152 38.632 38.460 0.033 0.000 1.216 254 Y HN 0.256 nan 8.280 nan 0.000 0.540 255 G N 0.121 108.993 108.800 0.120 0.000 2.606 255 G HA2 0.425 4.385 3.960 -0.001 0.000 0.252 255 G HA3 0.425 4.385 3.960 -0.001 0.000 0.252 255 G C 0.525 175.458 174.900 0.054 0.000 1.206 255 G CA 0.287 45.436 45.100 0.082 0.000 0.861 255 G HN 0.357 nan 8.290 nan 0.000 0.561 256 G N -1.668 107.160 108.800 0.047 0.000 3.039 256 G HA2 0.771 4.731 3.960 -0.001 0.000 0.159 256 G HA3 0.771 4.731 3.960 -0.001 0.000 0.159 256 G C 0.382 175.298 174.900 0.028 0.000 1.284 256 G CA 0.106 45.225 45.100 0.031 0.000 0.996 256 G HN 2.061 nan 8.290 nan 0.000 0.592 257 G N -1.679 107.134 108.800 0.022 0.000 2.733 257 G HA2 0.052 4.011 3.960 -0.001 0.000 0.686 257 G HA3 0.052 4.011 3.960 -0.001 0.000 0.686 257 G C 0.587 175.481 174.900 -0.011 0.000 1.373 257 G CA 0.184 45.302 45.100 0.030 0.000 0.838 257 G HN 1.362 nan 8.290 nan 0.000 0.588 258 I N 0.042 120.577 120.570 -0.057 0.000 2.454 258 I HA 0.168 4.338 4.170 -0.001 0.000 0.254 258 I C 1.454 177.370 176.117 -0.335 0.000 1.156 258 I CA 1.118 62.284 61.300 -0.224 0.000 1.433 258 I CB -0.229 37.577 38.000 -0.323 0.000 1.082 258 I HN 0.400 nan 8.210 nan 0.000 0.432 259 F N 1.692 121.620 119.950 -0.037 0.000 2.987 259 F HA 0.539 5.065 4.527 -0.001 0.000 0.302 259 F C 1.099 176.861 175.800 -0.064 0.000 1.221 259 F CA -0.438 57.535 58.000 -0.045 0.000 1.307 259 F CB -0.948 38.028 39.000 -0.040 0.000 1.108 259 F HN -0.039 nan 8.300 nan 0.000 0.521 260 A N 0.760 123.592 122.820 0.021 0.000 2.587 260 A HA 0.096 4.416 4.320 -0.001 0.000 0.233 260 A C 1.483 179.013 177.584 -0.091 0.000 1.049 260 A CA 0.333 52.352 52.037 -0.030 0.000 0.754 260 A CB 0.014 18.973 19.000 -0.068 0.000 0.977 260 A HN 0.820 nan 8.150 nan 0.000 0.509 261 K N -0.889 119.482 120.400 -0.049 0.000 3.553 261 K HA -0.299 4.021 4.320 -0.001 0.000 0.280 261 K C 1.184 177.777 176.600 -0.012 0.000 1.061 261 K CA 2.445 58.701 56.287 -0.052 0.000 1.101 261 K CB -1.834 30.594 32.500 -0.121 0.000 1.421 261 K HN 1.165 nan 8.250 nan 0.000 0.440 262 T N -3.377 111.177 114.554 0.001 0.000 2.964 262 T HA 0.417 4.767 4.350 -0.001 0.000 0.250 262 T C 0.818 175.608 174.700 0.150 0.000 0.982 262 T CA 0.902 63.059 62.100 0.095 0.000 0.959 262 T CB 1.159 70.097 68.868 0.118 0.000 1.141 262 T HN 0.955 nan 8.240 nan 0.000 0.494 263 G N -0.104 108.754 108.800 0.097 0.000 2.707 263 G HA2 0.354 4.314 3.960 -0.001 0.000 0.686 263 G HA3 0.354 4.314 3.960 -0.001 0.000 0.686 263 G C -0.130 174.645 174.900 -0.210 0.000 1.315 263 G CA -0.486 44.599 45.100 -0.025 0.000 0.832 263 G HN 1.043 nan 8.290 nan 0.000 0.573 264 G N -0.999 107.393 108.800 -0.680 0.000 2.400 264 G HA2 0.774 4.734 3.960 -0.001 0.000 0.333 264 G HA3 0.774 4.734 3.960 -0.001 0.000 0.333 264 G C -1.186 173.184 174.900 -0.885 0.000 1.143 264 G CA -0.639 43.855 45.100 -1.010 0.000 0.914 264 G HN 0.831 nan 8.290 nan 0.000 0.480 265 Y N -0.050 120.137 120.300 -0.189 0.000 2.477 265 Y HA 0.376 4.925 4.550 -0.000 0.000 0.347 265 Y C 0.039 175.906 175.900 -0.054 0.000 0.981 265 Y CA -0.936 57.125 58.100 -0.066 0.000 1.033 265 Y CB 2.607 41.068 38.460 0.003 0.000 1.245 265 Y HN 0.378 nan 8.280 nan 0.000 0.455 266 L N 4.614 125.893 121.223 0.094 0.000 2.385 266 L HA 0.419 4.759 4.340 -0.001 0.000 0.285 266 L C -1.262 175.654 176.870 0.077 0.000 1.125 266 L CA -0.425 54.448 54.840 0.054 0.000 0.890 266 L CB -0.236 41.834 42.059 0.019 0.000 1.251 266 L HN 0.459 nan 8.230 nan 0.000 0.445 267 V N 4.744 124.702 119.914 0.074 0.000 2.357 267 V HA 0.284 4.404 4.120 -0.001 0.000 0.284 267 V C 0.211 176.328 176.094 0.038 0.000 1.018 267 V CA -0.906 61.428 62.300 0.056 0.000 0.841 267 V CB 1.178 33.036 31.823 0.058 0.000 0.991 267 V HN 0.835 nan 8.190 nan 0.000 0.437 268 N N 4.375 123.091 118.700 0.027 0.000 2.699 268 N HA -0.226 4.513 4.740 -0.001 0.000 0.256 268 N C 1.274 176.796 175.510 0.020 0.000 0.993 268 N CA 1.564 54.625 53.050 0.019 0.000 0.759 268 N CB -0.992 37.504 38.487 0.016 0.000 0.906 268 N HN 1.484 nan 8.380 nan 0.000 0.541 269 G N -1.930 106.882 108.800 0.020 0.000 2.267 269 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.257 269 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.257 269 G C 0.127 175.043 174.900 0.026 0.000 0.998 269 G CA 1.098 46.209 45.100 0.019 0.000 0.620 269 G HN 0.602 nan 8.290 nan 0.000 0.529 270 K N 0.538 120.959 120.400 0.035 0.000 2.238 270 K HA 0.700 5.020 4.320 -0.001 0.000 0.239 270 K C 0.017 176.656 176.600 0.065 0.000 0.987 270 K CA -0.082 56.234 56.287 0.048 0.000 0.857 270 K CB 1.631 34.161 32.500 0.049 0.000 1.154 270 K HN 0.318 nan 8.250 nan 0.000 0.439 271 T N -0.826 113.783 114.554 0.092 0.000 2.786 271 T HA 0.655 5.004 4.350 -0.001 0.000 0.283 271 T C -0.505 174.333 174.700 0.229 0.000 0.992 271 T CA -1.031 61.146 62.100 0.128 0.000 0.954 271 T CB 0.535 69.491 68.868 0.147 0.000 0.934 271 T HN 0.785 nan 8.240 nan 0.000 0.440 272 R N 1.550 122.193 120.500 0.238 0.000 2.795 272 R HA 0.698 5.038 4.340 -0.001 0.000 0.268 272 R C -0.982 175.522 176.300 0.341 0.000 1.041 272 R CA -1.332 54.943 56.100 0.292 0.000 0.927 272 R CB 1.451 31.844 30.300 0.156 0.000 1.235 272 R HN 0.690 nan 8.270 nan 0.000 0.463 273 K N 0.854 121.458 120.400 0.340 0.000 2.267 273 K HA 0.488 4.807 4.320 -0.001 0.000 0.236 273 K C -0.486 176.264 176.600 0.249 0.000 1.030 273 K CA -0.985 55.501 56.287 0.332 0.000 0.930 273 K CB 0.960 33.644 32.500 0.307 0.000 1.182 273 K HN 0.365 nan 8.250 nan 0.000 0.474 274 L N 1.059 122.428 121.223 0.243 0.000 2.418 274 L HA 0.215 4.554 4.340 -0.001 0.000 0.265 274 L C 0.847 177.885 176.870 0.280 0.000 1.143 274 L CA -0.859 54.102 54.840 0.203 0.000 0.809 274 L CB 0.508 42.649 42.059 0.137 0.000 1.124 274 L HN 0.648 nan 8.230 nan 0.000 0.456 275 H N 2.600 121.741 119.070 0.120 0.000 2.505 275 H HA 0.160 4.716 4.556 -0.001 0.000 0.355 275 H C -2.023 173.331 175.328 0.042 0.000 1.179 275 H CA -1.678 54.431 56.048 0.101 0.000 1.343 275 H CB 2.186 31.966 29.762 0.030 0.000 1.501 275 H HN 0.290 nan 8.280 nan 0.000 0.569 276 P HA -0.152 nan 4.420 nan 0.000 0.216 276 P C 1.483 178.613 177.300 -0.283 0.000 1.153 276 P CA 1.626 64.445 63.100 -0.468 0.000 0.858 276 P CB 0.139 31.500 31.700 -0.565 0.000 0.789 277 R N 0.499 120.989 120.500 -0.017 0.000 2.096 277 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 277 R C 2.012 178.290 176.300 -0.037 0.000 1.127 277 R CA 1.614 57.746 56.100 0.053 0.000 0.968 277 R CB -0.792 29.649 30.300 0.236 0.000 0.861 277 R HN 0.189 nan 8.270 nan 0.000 0.440 278 E N -0.892 119.332 120.200 0.039 0.000 2.204 278 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 278 E C 1.963 178.495 176.600 -0.114 0.000 0.989 278 E CA 1.136 57.520 56.400 -0.028 0.000 0.824 278 E CB -0.057 29.650 29.700 0.012 0.000 0.756 278 E HN 0.399 nan 8.360 nan 0.000 0.477 279 C N 0.596 119.783 119.300 -0.189 0.000 2.466 279 C HA -0.011 4.449 4.460 -0.001 0.000 0.278 279 C C 2.899 177.583 174.990 -0.510 0.000 1.288 279 C CA 0.696 59.547 59.018 -0.279 0.000 1.722 279 C CB -0.833 26.742 27.740 -0.275 0.000 2.017 279 C HN 0.535 nan 8.230 nan 0.000 0.488 280 A N 0.978 123.316 122.820 -0.803 0.000 1.883 280 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 280 A C 2.206 179.679 177.584 -0.185 0.000 1.186 280 A CA 1.693 53.295 52.037 -0.725 0.000 0.624 280 A CB -0.558 18.138 19.000 -0.506 0.000 0.822 280 A HN 0.676 nan 8.150 nan 0.000 0.444 281 R N -0.441 119.978 120.500 -0.135 0.000 2.073 281 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 281 R C 1.941 178.216 176.300 -0.041 0.000 1.134 281 R CA 1.726 57.796 56.100 -0.050 0.000 0.952 281 R CB -0.758 29.514 30.300 -0.047 0.000 0.850 281 R HN 0.594 nan 8.270 nan 0.000 0.433 282 V N -1.681 118.193 119.914 -0.068 0.000 3.444 282 V HA -0.003 4.117 4.120 -0.001 0.000 0.271 282 V C 1.523 177.615 176.094 -0.003 0.000 1.188 282 V CA 1.173 63.447 62.300 -0.044 0.000 1.168 282 V CB -0.149 31.640 31.823 -0.056 0.000 0.810 282 V HN 0.192 nan 8.190 nan 0.000 0.500 283 M N 0.548 120.169 119.600 0.035 0.000 2.333 283 M HA 0.409 4.889 4.480 -0.001 0.000 0.257 283 M C 1.637 178.009 176.300 0.121 0.000 1.078 283 M CA 0.890 56.270 55.300 0.134 0.000 1.005 283 M CB 0.165 32.932 32.600 0.278 0.000 1.444 283 M HN 0.697 nan 8.290 nan 0.000 0.496 284 G N 0.569 109.406 108.800 0.062 0.000 2.141 284 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.242 284 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.242 284 G C -0.323 174.537 174.900 -0.066 0.000 0.982 284 G CA -0.248 44.837 45.100 -0.024 0.000 0.662 284 G HN 0.412 nan 8.290 nan 0.000 0.527 285 Y N 1.745 122.009 120.300 -0.061 0.000 2.309 285 Y HA 0.480 5.029 4.550 -0.000 0.000 0.327 285 Y C -1.090 174.802 175.900 -0.014 0.000 1.172 285 Y CA -1.665 56.404 58.100 -0.051 0.000 1.280 285 Y CB 0.899 39.326 38.460 -0.056 0.000 1.234 285 Y HN 0.056 nan 8.280 nan 0.000 0.512 286 P HA 0.072 nan 4.420 nan 0.000 0.277 286 P C -0.394 176.994 177.300 0.147 0.000 1.240 286 P CA -0.317 62.848 63.100 0.108 0.000 0.798 286 P CB 1.271 33.021 31.700 0.083 0.000 0.979 287 D N 0.244 120.700 120.400 0.093 0.000 2.384 287 D HA -0.102 4.538 4.640 -0.001 0.000 0.222 287 D C 1.559 177.913 176.300 0.090 0.000 0.976 287 D CA 1.225 55.276 54.000 0.084 0.000 0.915 287 D CB -0.242 40.586 40.800 0.047 0.000 0.896 287 D HN 0.401 nan 8.370 nan 0.000 0.523 288 S N -1.142 114.616 115.700 0.098 0.000 2.575 288 S HA -0.044 4.426 4.470 -0.001 0.000 0.215 288 S C 0.594 175.239 174.600 0.075 0.000 0.966 288 S CA -0.613 57.626 58.200 0.065 0.000 0.911 288 S CB -0.366 62.856 63.200 0.038 0.000 0.780 288 S HN 0.186 nan 8.310 nan 0.000 0.514 289 Y N 3.725 124.053 120.300 0.046 0.000 2.480 289 Y HA 0.343 4.892 4.550 -0.001 0.000 0.341 289 Y C 0.167 176.091 175.900 0.039 0.000 1.031 289 Y CA -0.781 57.352 58.100 0.054 0.000 1.295 289 Y CB 0.299 38.875 38.460 0.193 0.000 1.162 289 Y HN 0.052 nan 8.280 nan 0.000 0.523 290 K N 5.962 126.124 120.400 -0.396 0.000 2.416 290 K HA 0.268 4.588 4.320 -0.001 0.000 0.283 290 K C -0.305 176.178 176.600 -0.196 0.000 1.037 290 K CA -0.371 55.767 56.287 -0.248 0.000 0.995 290 K CB 0.533 32.869 32.500 -0.273 0.000 0.938 290 K HN 0.559 nan 8.250 nan 0.000 0.475 291 V N 0.599 120.519 119.914 0.009 0.000 2.997 291 V HA 0.210 4.330 4.120 -0.001 0.000 0.311 291 V C 0.351 176.467 176.094 0.037 0.000 1.066 291 V CA -0.828 61.535 62.300 0.105 0.000 1.039 291 V CB 1.377 33.322 31.823 0.203 0.000 1.081 291 V HN 0.734 nan 8.190 nan 0.000 0.467 292 H N 4.217 123.278 119.070 -0.016 0.000 2.848 292 H HA 0.221 4.776 4.556 -0.001 0.000 0.341 292 H C -1.522 173.786 175.328 -0.035 0.000 1.060 292 H CA -0.682 55.350 56.048 -0.027 0.000 1.444 292 H CB 1.936 31.678 29.762 -0.033 0.000 1.446 292 H HN 0.629 nan 8.280 nan 0.000 0.583 293 P HA -0.133 nan 4.420 nan 0.000 0.219 293 P C 0.501 177.804 177.300 0.005 0.000 1.146 293 P CA 0.708 63.728 63.100 -0.134 0.000 0.808 293 P CB 0.325 31.901 31.700 -0.206 0.000 0.779 294 S N -0.488 115.325 115.700 0.188 0.000 2.411 294 S HA 0.221 4.691 4.470 -0.001 0.000 0.294 294 S C 1.223 175.844 174.600 0.035 0.000 1.115 294 S CA -0.393 57.877 58.200 0.115 0.000 1.071 294 S CB -0.024 63.235 63.200 0.099 0.000 0.967 294 S HN -0.026 nan 8.310 nan 0.000 0.488 295 T N 4.062 118.603 114.554 -0.021 0.000 2.737 295 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 295 T C 2.035 176.696 174.700 -0.064 0.000 1.040 295 T CA 1.939 63.980 62.100 -0.099 0.000 1.142 295 T CB -0.350 68.496 68.868 -0.038 0.000 0.861 295 T HN 0.634 nan 8.240 nan 0.000 0.456 296 S N 0.186 115.895 115.700 0.014 0.000 2.356 296 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 296 S C 2.187 176.781 174.600 -0.010 0.000 1.032 296 S CA 0.959 59.196 58.200 0.061 0.000 1.005 296 S CB -0.218 62.984 63.200 0.004 0.000 0.867 296 S HN 0.401 nan 8.310 nan 0.000 0.449 297 Q N 0.505 120.221 119.800 -0.139 0.000 2.172 297 Q HA 0.127 4.467 4.340 -0.001 0.000 0.200 297 Q C 2.424 178.320 176.000 -0.173 0.000 0.964 297 Q CA 1.102 56.764 55.803 -0.235 0.000 0.855 297 Q CB -0.687 27.752 28.738 -0.498 0.000 0.918 297 Q HN 0.618 nan 8.270 nan 0.000 0.444 298 A N 0.339 123.080 122.820 -0.132 0.000 1.908 298 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 298 A C 1.814 179.384 177.584 -0.024 0.000 1.181 298 A CA 1.317 53.288 52.037 -0.109 0.000 0.627 298 A CB -0.815 18.121 19.000 -0.107 0.000 0.818 298 A HN 0.290 nan 8.150 nan 0.000 0.445 299 Y N -0.015 120.311 120.300 0.044 0.000 2.181 299 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 299 Y C 2.416 178.316 175.900 -0.000 0.000 1.146 299 Y CA 1.687 59.826 58.100 0.065 0.000 1.164 299 Y CB -0.360 38.114 38.460 0.023 0.000 0.982 299 Y HN 0.368 nan 8.280 nan 0.000 0.515 300 K N 0.324 120.768 120.400 0.072 0.000 2.057 300 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 300 K C 1.934 178.478 176.600 -0.094 0.000 1.049 300 K CA 1.720 57.957 56.287 -0.082 0.000 0.931 300 K CB -0.127 32.263 32.500 -0.183 0.000 0.714 300 K HN 0.406 nan 8.250 nan 0.000 0.440 301 Q N -0.485 119.234 119.800 -0.135 0.000 2.050 301 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 301 Q C 2.027 177.877 176.000 -0.251 0.000 0.980 301 Q CA 1.851 57.520 55.803 -0.223 0.000 0.840 301 Q CB -0.184 28.349 28.738 -0.342 0.000 0.898 301 Q HN 0.271 nan 8.270 nan 0.000 0.424 302 F N 0.014 119.932 119.950 -0.053 0.000 2.216 302 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 302 F C 2.291 178.083 175.800 -0.013 0.000 1.085 302 F CA 1.266 59.225 58.000 -0.068 0.000 1.326 302 F CB -0.709 38.241 39.000 -0.083 0.000 1.027 302 F HN 0.131 nan 8.300 nan 0.000 0.497 303 G N -0.981 107.908 108.800 0.148 0.000 2.534 303 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 303 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 303 G C 1.479 176.409 174.900 0.049 0.000 1.128 303 G CA 0.535 45.690 45.100 0.092 0.000 0.784 303 G HN 0.225 nan 8.290 nan 0.000 0.542 304 N N -0.203 118.512 118.700 0.025 0.000 2.373 304 N HA 0.123 4.862 4.740 -0.001 0.000 0.181 304 N C 1.264 176.796 175.510 0.036 0.000 1.082 304 N CA -0.004 53.060 53.050 0.024 0.000 0.885 304 N CB 0.373 38.871 38.487 0.018 0.000 0.977 304 N HN 0.176 nan 8.380 nan 0.000 0.462 305 S N -0.461 115.274 115.700 0.058 0.000 2.625 305 S HA 0.413 4.883 4.470 -0.001 0.000 0.262 305 S C 0.116 174.749 174.600 0.055 0.000 1.223 305 S CA -0.590 57.661 58.200 0.085 0.000 0.993 305 S CB 0.459 63.756 63.200 0.160 0.000 1.051 305 S HN 0.020 nan 8.310 nan 0.000 0.562 306 V N -0.307 119.628 119.914 0.034 0.000 2.919 306 V HA 0.726 4.846 4.120 -0.001 0.000 0.316 306 V C -0.581 175.501 176.094 -0.021 0.000 1.077 306 V CA -0.934 61.333 62.300 -0.055 0.000 0.977 306 V CB 1.393 33.060 31.823 -0.260 0.000 1.039 306 V HN 0.492 nan 8.190 nan 0.000 0.441 307 V N 4.271 124.165 119.914 -0.033 0.000 2.408 307 V HA 0.206 4.326 4.120 -0.001 0.000 0.267 307 V C 1.513 177.525 176.094 -0.137 0.000 1.047 307 V CA -0.325 61.951 62.300 -0.040 0.000 0.937 307 V CB 0.640 32.466 31.823 0.005 0.000 0.999 307 V HN 0.799 nan 8.190 nan 0.000 0.472 308 I N 4.008 124.445 120.570 -0.222 0.000 2.118 308 I HA -0.226 3.943 4.170 -0.001 0.000 0.241 308 I C 2.141 178.120 176.117 -0.229 0.000 1.070 308 I CA 1.682 62.814 61.300 -0.280 0.000 1.327 308 I CB -1.210 36.576 38.000 -0.357 0.000 1.034 308 I HN 0.633 nan 8.210 nan 0.000 0.405 309 N N 1.158 119.747 118.700 -0.185 0.000 2.036 309 N HA -0.159 4.580 4.740 -0.001 0.000 0.195 309 N C 1.955 177.337 175.510 -0.213 0.000 1.037 309 N CA 1.345 54.264 53.050 -0.220 0.000 0.855 309 N CB -0.955 37.504 38.487 -0.046 0.000 1.033 309 N HN 0.206 nan 8.380 nan 0.000 0.423 310 V N 0.544 120.403 119.914 -0.091 0.000 2.392 310 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 310 V C 2.120 178.108 176.094 -0.176 0.000 1.059 310 V CA 1.167 63.377 62.300 -0.151 0.000 1.051 310 V CB -0.505 31.178 31.823 -0.233 0.000 0.658 310 V HN 0.195 nan 8.190 nan 0.000 0.455 311 L N -0.533 120.594 121.223 -0.160 0.000 2.093 311 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 311 L C 2.509 179.364 176.870 -0.025 0.000 1.085 311 L CA 1.678 56.468 54.840 -0.083 0.000 0.755 311 L CB -0.889 41.025 42.059 -0.241 0.000 0.904 311 L HN 0.371 nan 8.230 nan 0.000 0.435 312 Q N -1.799 117.912 119.800 -0.147 0.000 2.020 312 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 312 Q C 2.255 178.211 176.000 -0.073 0.000 0.982 312 Q CA 1.870 57.580 55.803 -0.154 0.000 0.838 312 Q CB -0.363 28.187 28.738 -0.314 0.000 0.899 312 Q HN 0.406 nan 8.270 nan 0.000 0.423 313 Y N 0.736 121.030 120.300 -0.010 0.000 2.151 313 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 313 Y C 2.105 178.013 175.900 0.012 0.000 1.166 313 Y CA 0.994 59.087 58.100 -0.013 0.000 1.163 313 Y CB -0.479 37.948 38.460 -0.055 0.000 0.974 313 Y HN 0.125 nan 8.280 nan 0.000 0.511 314 I N -0.701 119.948 120.570 0.132 0.000 2.394 314 I HA -0.266 3.904 4.170 -0.001 0.000 0.251 314 I C 2.508 178.688 176.117 0.106 0.000 1.136 314 I CA 1.041 62.398 61.300 0.094 0.000 1.425 314 I CB -0.599 37.449 38.000 0.079 0.000 1.079 314 I HN 0.179 nan 8.210 nan 0.000 0.425 315 A N 0.173 123.084 122.820 0.152 0.000 1.930 315 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 315 A C 2.271 179.934 177.584 0.131 0.000 1.175 315 A CA 1.197 53.317 52.037 0.138 0.000 0.627 315 A CB -0.893 18.199 19.000 0.153 0.000 0.815 315 A HN 0.472 nan 8.150 nan 0.000 0.443 316 Y N 1.493 121.819 120.300 0.043 0.000 2.145 316 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 316 Y C 2.175 178.097 175.900 0.035 0.000 1.145 316 Y CA 2.291 60.415 58.100 0.039 0.000 1.148 316 Y CB -0.237 38.252 38.460 0.049 0.000 0.981 316 Y HN 0.361 nan 8.280 nan 0.000 0.507 317 N N 0.357 119.199 118.700 0.236 0.000 2.166 317 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 317 N C 1.890 177.489 175.510 0.147 0.000 1.019 317 N CA 1.792 54.902 53.050 0.100 0.000 0.856 317 N CB -0.450 37.982 38.487 -0.093 0.000 0.993 317 N HN 0.438 nan 8.380 nan 0.000 0.426 318 I N 0.105 120.809 120.570 0.222 0.000 2.226 318 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 318 I C 2.274 178.487 176.117 0.161 0.000 1.100 318 I CA 1.286 62.745 61.300 0.265 0.000 1.374 318 I CB -0.586 37.441 38.000 0.046 0.000 1.057 318 I HN 0.186 nan 8.210 nan 0.000 0.413 319 G N -0.054 108.770 108.800 0.040 0.000 2.402 319 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 319 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 319 G C 1.744 176.611 174.900 -0.054 0.000 1.162 319 G CA 0.791 45.876 45.100 -0.025 0.000 0.777 319 G HN 0.356 nan 8.290 nan 0.000 0.539 320 S N 1.074 116.713 115.700 -0.101 0.000 2.370 320 S HA -0.132 4.338 4.470 -0.001 0.000 0.226 320 S C 2.696 177.287 174.600 -0.015 0.000 1.033 320 S CA 1.478 59.629 58.200 -0.082 0.000 1.011 320 S CB -0.299 62.858 63.200 -0.072 0.000 0.852 320 S HN 0.354 nan 8.310 nan 0.000 0.457 321 S N 1.564 117.263 115.700 -0.001 0.000 2.382 321 S HA 0.071 4.541 4.470 -0.001 0.000 0.228 321 S C 1.772 176.370 174.600 -0.003 0.000 1.027 321 S CA 0.849 59.033 58.200 -0.025 0.000 0.991 321 S CB -0.377 62.781 63.200 -0.070 0.000 0.823 321 S HN 0.366 nan 8.310 nan 0.000 0.469 322 L N 1.441 122.678 121.223 0.024 0.000 2.201 322 L HA -0.031 4.308 4.340 -0.001 0.000 0.212 322 L C 1.618 178.503 176.870 0.025 0.000 1.105 322 L CA 0.725 55.584 54.840 0.030 0.000 0.775 322 L CB -0.443 41.661 42.059 0.075 0.000 0.913 322 L HN 0.235 nan 8.230 nan 0.000 0.440 323 N N -0.412 118.309 118.700 0.033 0.000 2.412 323 N HA -0.048 4.691 4.740 -0.001 0.000 0.184 323 N C 0.169 175.718 175.510 0.065 0.000 1.101 323 N CA 0.287 53.353 53.050 0.027 0.000 0.881 323 N CB 0.106 38.597 38.487 0.008 0.000 0.969 323 N HN 0.095 nan 8.380 nan 0.000 0.459 324 F N 2.926 122.832 119.950 -0.072 0.000 2.515 324 F HA 0.178 4.705 4.527 -0.000 0.000 0.353 324 F C -0.049 175.699 175.800 -0.086 0.000 1.213 324 F CA -0.779 57.177 58.000 -0.073 0.000 1.194 324 F CB -0.123 38.836 39.000 -0.069 0.000 1.488 324 F HN -0.175 nan 8.300 nan 0.000 0.619 325 K N 6.658 126.829 120.400 -0.383 0.000 2.762 325 K HA 0.359 4.679 4.320 -0.001 0.000 0.180 325 K C -2.621 173.675 176.600 -0.507 0.000 1.067 325 K CA -1.454 54.596 56.287 -0.395 0.000 0.973 325 K CB 0.299 32.652 32.500 -0.244 0.000 1.290 325 K HN 0.300 nan 8.250 nan 0.000 0.604 326 P HA 0.089 nan 4.420 nan 0.000 0.274 326 P C -0.524 176.558 177.300 -0.363 0.000 1.256 326 P CA -0.271 62.542 63.100 -0.477 0.000 0.795 326 P CB 0.597 32.004 31.700 -0.489 0.000 1.038 327 Y N 0.000 120.216 120.300 -0.141 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 327 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758