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 1hmy_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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 I N -1.658 118.858 120.570 -0.089 0.000 3.023 2 I HA 0.688 4.872 4.170 0.022 0.000 0.312 2 I C -0.858 175.211 176.117 -0.079 0.000 1.056 2 I CA -0.754 60.498 61.300 -0.080 0.000 1.033 2 I CB 2.067 39.999 38.000 -0.112 0.000 1.233 2 I HN 0.748 nan 8.210 nan 0.000 0.462 3 E N 2.614 122.779 120.200 -0.058 0.000 2.175 3 E HA 0.521 4.884 4.350 0.022 0.000 0.278 3 E C -1.052 175.516 176.600 -0.054 0.000 0.969 3 E CA -0.655 55.721 56.400 -0.040 0.000 0.796 3 E CB 2.688 32.379 29.700 -0.015 0.000 1.104 3 E HN 0.448 nan 8.360 nan 0.000 0.395 4 I N 3.518 124.069 120.570 -0.031 0.000 2.312 4 I HA 0.113 4.296 4.170 0.022 0.000 0.290 4 I C 1.138 177.275 176.117 0.035 0.000 1.008 4 I CA -0.171 61.121 61.300 -0.014 0.000 1.226 4 I CB 0.964 38.993 38.000 0.048 0.000 1.371 4 I HN 0.394 nan 8.210 nan 0.000 0.468 5 K N 2.579 122.995 120.400 0.027 0.000 2.361 5 K HA 0.007 4.340 4.320 0.022 0.000 0.196 5 K C 0.110 176.763 176.600 0.088 0.000 1.039 5 K CA 0.518 56.833 56.287 0.047 0.000 1.001 5 K CB 0.202 32.717 32.500 0.024 0.000 0.795 5 K HN 0.454 nan 8.250 nan 0.000 0.495 6 D N 1.735 122.232 120.400 0.161 0.000 2.485 6 D HA 0.046 4.700 4.640 0.022 0.000 0.229 6 D C -0.473 175.953 176.300 0.209 0.000 1.101 6 D CA -0.179 53.948 54.000 0.212 0.000 0.906 6 D CB 0.609 41.623 40.800 0.356 0.000 1.019 6 D HN -0.200 nan 8.370 nan 0.000 0.516 7 K N 3.323 123.790 120.400 0.112 0.000 2.978 7 K HA -0.018 4.315 4.320 0.022 0.000 0.261 7 K C 1.076 177.691 176.600 0.025 0.000 1.181 7 K CA -0.074 56.261 56.287 0.080 0.000 1.164 7 K CB 0.083 32.622 32.500 0.065 0.000 1.331 7 K HN 0.447 nan 8.250 nan 0.000 0.266 8 Q N 0.145 119.915 119.800 -0.049 0.000 2.592 8 Q HA -0.122 4.231 4.340 0.022 0.000 0.219 8 Q C 0.877 176.832 176.000 -0.074 0.000 0.984 8 Q CA 0.927 56.640 55.803 -0.151 0.000 0.911 8 Q CB -0.016 28.453 28.738 -0.448 0.000 0.962 8 Q HN 0.495 nan 8.270 nan 0.000 0.532 9 L N 0.291 121.509 121.223 -0.009 0.000 3.229 9 L HA 0.124 4.478 4.340 0.022 0.000 0.286 9 L C 0.309 177.213 176.870 0.056 0.000 1.239 9 L CA -0.270 54.587 54.840 0.028 0.000 1.035 9 L CB 0.549 42.637 42.059 0.049 0.000 1.408 9 L HN -0.004 nan 8.230 nan 0.000 0.593 10 T N -2.035 112.546 114.554 0.044 0.000 2.940 10 T HA 0.346 4.709 4.350 0.022 0.000 0.309 10 T C 1.427 176.157 174.700 0.049 0.000 1.056 10 T CA 0.570 62.701 62.100 0.052 0.000 1.137 10 T CB 1.484 70.377 68.868 0.041 0.000 0.976 10 T HN 0.468 nan 8.240 nan 0.000 0.547 11 G N 1.948 110.781 108.800 0.055 0.000 2.253 11 G HA2 -0.224 3.749 3.960 0.022 0.000 0.251 11 G HA3 -0.224 3.749 3.960 0.022 0.000 0.251 11 G C 0.063 174.999 174.900 0.061 0.000 0.998 11 G CA 0.093 45.222 45.100 0.048 0.000 0.621 11 G HN 0.836 nan 8.290 nan 0.000 0.524 12 L N 0.845 122.119 121.223 0.084 0.000 2.371 12 L HA 0.592 4.945 4.340 0.022 0.000 0.272 12 L C 0.901 177.865 176.870 0.157 0.000 1.124 12 L CA -0.672 54.234 54.840 0.110 0.000 0.816 12 L CB 0.951 43.078 42.059 0.115 0.000 1.129 12 L HN 0.214 nan 8.230 nan 0.000 0.448 13 R N 2.875 123.468 120.500 0.154 0.000 2.589 13 R HA 0.680 5.034 4.340 0.022 0.000 0.293 13 R C -1.024 175.436 176.300 0.266 0.000 0.963 13 R CA -0.507 55.680 56.100 0.145 0.000 0.905 13 R CB 1.685 32.036 30.300 0.086 0.000 1.144 13 R HN 0.441 nan 8.270 nan 0.000 0.459 14 F N 0.635 120.646 119.950 0.102 0.000 2.626 14 F HA 0.674 5.205 4.527 0.007 0.000 0.311 14 F C -0.980 174.844 175.800 0.041 0.000 1.088 14 F CA -1.692 56.370 58.000 0.103 0.000 0.949 14 F CB 1.257 40.312 39.000 0.092 0.000 1.322 14 F HN 0.447 nan 8.300 nan 0.000 0.461 15 I N 0.168 120.857 120.570 0.199 0.000 2.441 15 I HA 0.563 4.747 4.170 0.022 0.000 0.295 15 I C -1.274 174.957 176.117 0.190 0.000 0.994 15 I CA -0.541 60.789 61.300 0.050 0.000 1.144 15 I CB 1.922 39.835 38.000 -0.145 0.000 1.314 15 I HN 0.646 nan 8.210 nan 0.000 0.445 16 D N 6.899 127.372 120.400 0.121 0.000 2.557 16 D HA 0.371 5.024 4.640 0.022 0.000 0.236 16 D C -0.229 176.069 176.300 -0.003 0.000 1.154 16 D CA -0.255 53.817 54.000 0.119 0.000 0.985 16 D CB 0.304 41.216 40.800 0.188 0.000 1.010 16 D HN 0.520 nan 8.370 nan 0.000 0.516 17 L N 2.086 123.307 121.223 -0.003 0.000 2.452 17 L HA 0.169 4.523 4.340 0.022 0.000 0.267 17 L C 0.599 177.557 176.870 0.148 0.000 1.188 17 L CA -0.554 54.268 54.840 -0.030 0.000 0.821 17 L CB 0.150 42.239 42.059 0.050 0.000 1.102 17 L HN 0.389 nan 8.230 nan 0.000 0.470 18 F N 0.480 120.414 119.950 -0.026 0.000 3.004 18 F HA -0.311 4.229 4.527 0.021 0.000 0.264 18 F C 1.624 177.466 175.800 0.070 0.000 0.979 18 F CA 0.399 58.409 58.000 0.017 0.000 0.896 18 F CB -1.773 37.264 39.000 0.060 0.000 0.813 18 F HN 0.649 nan 8.300 nan 0.000 0.804 19 A N 0.395 123.305 122.820 0.151 0.000 1.915 19 A HA 0.074 4.407 4.320 0.022 0.000 0.220 19 A C 2.627 180.401 177.584 0.317 0.000 1.198 19 A CA 2.797 54.964 52.037 0.217 0.000 0.647 19 A CB -1.184 17.840 19.000 0.040 0.000 0.825 19 A HN 1.977 nan 8.150 nan 0.000 0.456 20 G N -1.461 107.494 108.800 0.258 0.000 2.602 20 G HA2 -0.352 3.622 3.960 0.022 0.000 0.310 20 G HA3 -0.352 3.622 3.960 0.022 0.000 0.310 20 G C 0.842 175.943 174.900 0.335 0.000 1.183 20 G CA 0.609 45.863 45.100 0.256 0.000 0.979 20 G HN 0.862 nan 8.290 nan 0.000 0.545 21 L N 2.271 123.678 121.223 0.305 0.000 2.558 21 L HA 0.410 4.763 4.340 0.022 0.000 0.225 21 L C 2.058 179.239 176.870 0.519 0.000 1.128 21 L CA 0.980 56.021 54.840 0.336 0.000 0.868 21 L CB -0.096 42.010 42.059 0.078 0.000 1.006 21 L HN 1.942 nan 8.230 nan 0.000 0.454 22 G N -0.410 108.727 108.800 0.561 0.000 2.203 22 G HA2 -0.219 3.755 3.960 0.022 0.000 0.231 22 G HA3 -0.219 3.755 3.960 0.022 0.000 0.231 22 G C 0.792 175.951 174.900 0.432 0.000 1.058 22 G CA 0.087 45.548 45.100 0.603 0.000 0.781 22 G HN 0.420 nan 8.290 nan 0.000 0.496 23 G N 0.215 109.196 108.800 0.301 0.000 2.453 23 G HA2 0.017 3.991 3.960 0.022 0.000 0.215 23 G HA3 0.017 3.991 3.960 0.022 0.000 0.215 23 G C 1.432 176.355 174.900 0.038 0.000 1.201 23 G CA 1.409 46.546 45.100 0.062 0.000 0.784 23 G HN 0.451 nan 8.290 nan 0.000 0.545 24 F N 0.856 120.807 119.950 0.003 0.000 2.287 24 F HA -0.012 4.528 4.527 0.021 0.000 0.301 24 F C 2.694 178.459 175.800 -0.059 0.000 1.069 24 F CA 1.448 59.392 58.000 -0.092 0.000 1.372 24 F CB -0.060 38.863 39.000 -0.129 0.000 1.056 24 F HN 0.057 nan 8.300 nan 0.000 0.523 25 R N 0.194 120.848 120.500 0.257 0.000 2.075 25 R HA -0.054 4.299 4.340 0.022 0.000 0.226 25 R C 2.232 178.616 176.300 0.140 0.000 1.114 25 R CA 0.807 57.029 56.100 0.204 0.000 0.972 25 R CB -0.347 29.901 30.300 -0.087 0.000 0.869 25 R HN 0.279 nan 8.270 nan 0.000 0.437 26 L N 0.514 121.843 121.223 0.176 0.000 2.012 26 L HA -0.197 4.157 4.340 0.022 0.000 0.210 26 L C 2.653 179.564 176.870 0.068 0.000 1.073 26 L CA 1.495 56.434 54.840 0.165 0.000 0.748 26 L CB -0.626 41.479 42.059 0.075 0.000 0.891 26 L HN 0.350 nan 8.230 nan 0.000 0.431 27 A N 0.345 123.173 122.820 0.012 0.000 1.834 27 A HA -0.220 4.113 4.320 0.022 0.000 0.216 27 A C 2.143 179.743 177.584 0.027 0.000 1.203 27 A CA 1.696 53.730 52.037 -0.004 0.000 0.621 27 A CB -0.974 18.013 19.000 -0.022 0.000 0.841 27 A HN 0.368 nan 8.150 nan 0.000 0.446 28 L N -0.726 120.491 121.223 -0.011 0.000 2.127 28 L HA -0.203 4.150 4.340 0.022 0.000 0.211 28 L C 2.455 179.381 176.870 0.093 0.000 1.089 28 L CA 1.633 56.434 54.840 -0.064 0.000 0.757 28 L CB -0.880 40.854 42.059 -0.542 0.000 0.899 28 L HN 0.531 nan 8.230 nan 0.000 0.434 29 E N 0.070 120.372 120.200 0.170 0.000 2.268 29 E HA -0.142 4.221 4.350 0.022 0.000 0.195 29 E C 2.150 178.827 176.600 0.129 0.000 0.995 29 E CA 1.275 57.791 56.400 0.193 0.000 0.836 29 E CB 0.080 29.885 29.700 0.176 0.000 0.763 29 E HN 0.546 nan 8.360 nan 0.000 0.491 30 S N -0.703 115.056 115.700 0.098 0.000 2.527 30 S HA -0.026 4.457 4.470 0.022 0.000 0.222 30 S C 1.820 176.468 174.600 0.080 0.000 0.985 30 S CA 0.047 58.292 58.200 0.075 0.000 0.921 30 S CB 0.053 63.280 63.200 0.045 0.000 0.772 30 S HN 0.214 nan 8.310 nan 0.000 0.529 31 C N 1.179 120.533 119.300 0.090 0.000 2.697 31 C HA 0.628 5.102 4.460 0.022 0.000 0.267 31 C C 2.086 177.128 174.990 0.088 0.000 1.278 31 C CA 0.018 59.094 59.018 0.097 0.000 1.708 31 C CB -0.959 26.835 27.740 0.090 0.000 1.860 31 C HN 0.854 nan 8.230 nan 0.000 0.589 32 G N 0.342 109.202 108.800 0.100 0.000 2.238 32 G HA2 -0.071 3.902 3.960 0.022 0.000 0.217 32 G HA3 -0.071 3.902 3.960 0.022 0.000 0.217 32 G C 0.350 175.326 174.900 0.127 0.000 0.996 32 G CA 0.169 45.328 45.100 0.098 0.000 0.632 32 G HN 0.813 nan 8.290 nan 0.000 0.503 33 A N 0.056 122.982 122.820 0.177 0.000 2.387 33 A HA 0.586 4.919 4.320 0.022 0.000 0.251 33 A C 0.458 178.204 177.584 0.270 0.000 1.113 33 A CA 1.125 53.323 52.037 0.268 0.000 0.794 33 A CB 0.331 19.575 19.000 0.406 0.000 1.069 33 A HN 0.785 nan 8.150 nan 0.000 0.506 34 E N -0.920 119.400 120.200 0.200 0.000 2.248 34 E HA 0.410 4.774 4.350 0.022 0.000 0.267 34 E C -1.513 174.866 176.600 -0.367 0.000 0.877 34 E CA -0.660 55.733 56.400 -0.011 0.000 0.759 34 E CB 1.633 31.333 29.700 -0.001 0.000 1.182 34 E HN 0.706 nan 8.360 nan 0.000 0.418 35 C N 4.436 123.444 119.300 -0.487 0.000 2.394 35 C HA 0.333 4.807 4.460 0.022 0.000 0.362 35 C C 1.130 175.906 174.990 -0.357 0.000 1.268 35 C CA -0.304 58.260 59.018 -0.757 0.000 1.828 35 C CB 0.075 27.428 27.740 -0.645 0.000 2.442 35 C HN 0.722 nan 8.230 nan 0.000 0.549 36 V N 5.694 125.424 119.914 -0.307 0.000 3.661 36 V HA 0.325 4.458 4.120 0.022 0.000 0.271 36 V C -0.411 175.698 176.094 0.025 0.000 1.315 36 V CA 0.419 62.656 62.300 -0.104 0.000 1.072 36 V CB -0.305 31.482 31.823 -0.059 0.000 0.830 36 V HN 0.852 nan 8.190 nan 0.000 0.443 37 Y N -0.547 119.632 120.300 -0.202 0.000 2.702 37 Y HA 0.590 5.152 4.550 0.019 0.000 0.336 37 Y C -0.869 174.946 175.900 -0.141 0.000 1.203 37 Y CA -0.619 57.387 58.100 -0.156 0.000 1.072 37 Y CB 1.741 40.099 38.460 -0.170 0.000 1.327 37 Y HN 0.007 nan 8.280 nan 0.000 0.456 38 S N 3.677 118.845 115.700 -0.886 0.000 2.542 38 S HA 0.563 5.046 4.470 0.022 0.000 0.276 38 S C -2.154 171.888 174.600 -0.930 0.000 1.148 38 S CA -0.942 56.841 58.200 -0.696 0.000 0.886 38 S CB 2.067 65.014 63.200 -0.420 0.000 1.109 38 S HN 0.823 nan 8.310 nan 0.000 0.458 39 N N 0.663 118.990 118.700 -0.621 0.000 2.287 39 N HA 0.615 5.368 4.740 0.022 0.000 0.289 39 N C -2.017 173.299 175.510 -0.324 0.000 1.066 39 N CA -0.109 52.645 53.050 -0.492 0.000 0.841 39 N CB 2.355 40.564 38.487 -0.463 0.000 1.599 39 N HN 0.894 nan 8.380 nan 0.000 0.476 40 E N 3.019 123.086 120.200 -0.220 0.000 2.879 40 E HA 0.139 4.503 4.350 0.022 0.000 0.345 40 E C -0.354 176.300 176.600 0.090 0.000 0.955 40 E CA -0.568 55.796 56.400 -0.059 0.000 0.801 40 E CB -0.385 29.277 29.700 -0.063 0.000 1.324 40 E HN 0.524 nan 8.360 nan 0.000 0.417 41 W N 3.556 124.834 121.300 -0.037 0.000 2.863 41 W HA 0.349 5.023 4.660 0.023 0.000 0.258 41 W C -0.039 176.483 176.519 0.006 0.000 1.298 41 W CA 0.235 57.568 57.345 -0.020 0.000 1.451 41 W CB -0.619 28.837 29.460 -0.006 0.000 1.107 41 W HN 0.560 nan 8.180 nan 0.000 0.641 42 D N 2.321 122.898 120.400 0.295 0.000 2.367 42 D HA 0.029 4.682 4.640 0.022 0.000 0.255 42 D C 1.383 177.728 176.300 0.075 0.000 1.300 42 D CA 0.302 54.366 54.000 0.105 0.000 0.959 42 D CB 0.714 41.625 40.800 0.185 0.000 1.064 42 D HN -0.044 nan 8.370 nan 0.000 0.509 43 K N 2.193 122.562 120.400 -0.052 0.000 2.259 43 K HA -0.274 4.059 4.320 0.022 0.000 0.206 43 K C 0.866 177.335 176.600 -0.218 0.000 1.044 43 K CA 1.382 57.564 56.287 -0.174 0.000 0.931 43 K CB -0.116 32.195 32.500 -0.315 0.000 0.726 43 K HN 0.620 nan 8.250 nan 0.000 0.467 44 Y N -0.286 120.026 120.300 0.019 0.000 2.314 44 Y HA -0.033 4.530 4.550 0.022 0.000 0.294 44 Y C 2.452 178.400 175.900 0.080 0.000 1.119 44 Y CA 0.707 58.827 58.100 0.033 0.000 1.179 44 Y CB -0.273 38.109 38.460 -0.129 0.000 1.025 44 Y HN 0.041 nan 8.280 nan 0.000 0.541 45 A N 0.351 123.303 122.820 0.220 0.000 1.873 45 A HA -0.241 4.093 4.320 0.022 0.000 0.215 45 A C 2.047 179.754 177.584 0.206 0.000 1.186 45 A CA 1.730 53.886 52.037 0.200 0.000 0.616 45 A CB -0.757 18.356 19.000 0.187 0.000 0.823 45 A HN 0.513 nan 8.150 nan 0.000 0.442 46 Q N -0.749 119.129 119.800 0.130 0.000 2.234 46 Q HA -0.239 4.114 4.340 0.022 0.000 0.206 46 Q C 1.986 178.061 176.000 0.124 0.000 0.980 46 Q CA 1.578 57.435 55.803 0.089 0.000 0.869 46 Q CB -0.173 28.575 28.738 0.016 0.000 0.912 46 Q HN 0.859 nan 8.270 nan 0.000 0.436 47 E N 0.186 120.455 120.200 0.115 0.000 2.047 47 E HA -0.150 4.214 4.350 0.022 0.000 0.191 47 E C 1.911 178.576 176.600 0.107 0.000 0.987 47 E CA 1.113 57.571 56.400 0.097 0.000 0.799 47 E CB 0.278 30.052 29.700 0.122 0.000 0.752 47 E HN 0.150 nan 8.360 nan 0.000 0.449 48 V N 0.333 120.347 119.914 0.167 0.000 2.379 48 V HA -0.210 3.923 4.120 0.022 0.000 0.245 48 V C 2.038 178.166 176.094 0.057 0.000 1.044 48 V CA 1.676 64.025 62.300 0.082 0.000 1.036 48 V CB -0.727 31.169 31.823 0.120 0.000 0.664 48 V HN 0.369 nan 8.190 nan 0.000 0.453 49 Y N 1.236 121.577 120.300 0.068 0.000 2.151 49 Y HA -0.300 4.262 4.550 0.020 0.000 0.284 49 Y C 2.696 178.640 175.900 0.073 0.000 1.166 49 Y CA 2.395 60.574 58.100 0.133 0.000 1.163 49 Y CB -0.036 38.551 38.460 0.212 0.000 0.974 49 Y HN 0.346 nan 8.280 nan 0.000 0.511 50 E N -0.558 119.806 120.200 0.272 0.000 2.152 50 E HA -0.190 4.173 4.350 0.022 0.000 0.192 50 E C 2.052 178.665 176.600 0.023 0.000 0.983 50 E CA 1.028 57.527 56.400 0.165 0.000 0.818 50 E CB -0.144 29.626 29.700 0.116 0.000 0.758 50 E HN 0.548 nan 8.360 nan 0.000 0.467 51 M N 0.421 119.989 119.600 -0.053 0.000 2.213 51 M HA -0.129 4.364 4.480 0.022 0.000 0.263 51 M C 1.717 177.888 176.300 -0.214 0.000 1.062 51 M CA 1.078 56.302 55.300 -0.127 0.000 1.105 51 M CB -0.035 32.469 32.600 -0.160 0.000 1.385 51 M HN 0.094 nan 8.290 nan 0.000 0.417 52 N N -0.428 118.054 118.700 -0.363 0.000 2.420 52 N HA 0.051 4.805 4.740 0.022 0.000 0.185 52 N C 0.964 176.238 175.510 -0.392 0.000 1.033 52 N CA 1.004 53.728 53.050 -0.543 0.000 0.879 52 N CB 0.086 37.944 38.487 -1.048 0.000 1.071 52 N HN 0.232 nan 8.380 nan 0.000 0.437 53 F N 1.130 120.997 119.950 -0.140 0.000 2.731 53 F HA 0.310 4.854 4.527 0.028 0.000 0.304 53 F C 1.886 177.687 175.800 0.000 0.000 1.133 53 F CA -0.248 57.695 58.000 -0.095 0.000 1.380 53 F CB -0.614 38.239 39.000 -0.246 0.000 1.079 53 F HN 0.117 nan 8.300 nan 0.000 0.550 54 G N -0.550 108.324 108.800 0.123 0.000 2.413 54 G HA2 -0.314 3.660 3.960 0.022 0.000 0.259 54 G HA3 -0.314 3.660 3.960 0.022 0.000 0.259 54 G C 0.640 175.617 174.900 0.129 0.000 1.003 54 G CA 0.775 45.936 45.100 0.101 0.000 0.629 54 G HN 0.327 nan 8.290 nan 0.000 0.548 55 E N -0.125 120.201 120.200 0.210 0.000 2.249 55 E HA 0.561 4.924 4.350 0.022 0.000 0.263 55 E C -0.287 176.444 176.600 0.219 0.000 0.950 55 E CA -0.817 55.692 56.400 0.183 0.000 0.827 55 E CB 1.575 31.368 29.700 0.155 0.000 1.220 55 E HN 0.295 nan 8.360 nan 0.000 0.411 56 K N 2.620 123.076 120.400 0.094 0.000 2.265 56 K HA 0.335 4.669 4.320 0.022 0.000 0.267 56 K C -2.218 174.325 176.600 -0.094 0.000 0.994 56 K CA -1.780 54.521 56.287 0.024 0.000 0.860 56 K CB 0.913 33.420 32.500 0.011 0.000 1.099 56 K HN 0.195 nan 8.250 nan 0.000 0.448 57 P HA -0.026 nan 4.420 nan 0.000 0.271 57 P C -0.394 176.764 177.300 -0.237 0.000 1.233 57 P CA -0.127 62.755 63.100 -0.364 0.000 0.789 57 P CB 0.791 32.158 31.700 -0.554 0.000 0.951 58 E N -0.614 119.416 120.200 -0.282 0.000 3.196 58 E HA 0.401 4.764 4.350 0.022 0.000 0.268 58 E C 0.556 177.088 176.600 -0.113 0.000 1.430 58 E CA -0.590 55.722 56.400 -0.146 0.000 1.176 58 E CB 0.217 29.869 29.700 -0.080 0.000 1.228 58 E HN 0.604 nan 8.360 nan 0.000 0.730 59 G N -0.262 108.509 108.800 -0.048 0.000 3.016 59 G HA2 0.132 4.105 3.960 0.022 0.000 0.270 59 G HA3 0.132 4.105 3.960 0.022 0.000 0.270 59 G C -1.030 173.842 174.900 -0.047 0.000 1.352 59 G CA -0.530 44.566 45.100 -0.006 0.000 1.060 59 G HN 0.620 nan 8.290 nan 0.000 0.538 60 D N -0.462 119.938 120.400 0.001 0.000 6.725 60 D HA -0.171 4.483 4.640 0.022 0.000 0.164 60 D C 1.564 177.750 176.300 -0.189 0.000 1.245 60 D CA 0.112 54.018 54.000 -0.156 0.000 0.790 60 D CB -0.057 40.744 40.800 0.001 0.000 1.490 60 D HN 0.297 nan 8.370 nan 0.000 0.862 61 I N 3.531 123.915 120.570 -0.310 0.000 2.185 61 I HA -0.341 3.842 4.170 0.022 0.000 0.246 61 I C 1.994 178.018 176.117 -0.153 0.000 1.088 61 I CA 2.014 63.154 61.300 -0.267 0.000 1.347 61 I CB -0.413 37.319 38.000 -0.446 0.000 1.041 61 I HN 0.507 nan 8.210 nan 0.000 0.415 62 T N 0.620 115.083 114.554 -0.151 0.000 2.869 62 T HA -0.181 4.182 4.350 0.022 0.000 0.270 62 T C 1.612 176.294 174.700 -0.029 0.000 1.082 62 T CA 1.459 63.520 62.100 -0.065 0.000 1.123 62 T CB -0.211 68.617 68.868 -0.066 0.000 0.856 62 T HN 0.494 nan 8.240 nan 0.000 0.499 63 Q N 0.162 119.940 119.800 -0.038 0.000 2.378 63 Q HA 0.213 4.566 4.340 0.022 0.000 0.216 63 Q C 0.643 176.636 176.000 -0.011 0.000 0.892 63 Q CA 0.134 55.931 55.803 -0.011 0.000 0.931 63 Q CB 0.167 28.907 28.738 0.003 0.000 1.086 63 Q HN 0.369 nan 8.270 nan 0.000 0.528 64 V N 3.262 123.161 119.914 -0.025 0.000 2.555 64 V HA 0.057 4.191 4.120 0.022 0.000 0.286 64 V C 0.643 176.719 176.094 -0.030 0.000 1.044 64 V CA -0.560 61.728 62.300 -0.021 0.000 1.026 64 V CB 0.674 32.491 31.823 -0.009 0.000 0.981 64 V HN 0.221 nan 8.190 nan 0.000 0.480 65 N N 3.933 122.614 118.700 -0.031 0.000 2.497 65 N HA 0.037 4.791 4.740 0.022 0.000 0.271 65 N C 1.352 176.830 175.510 -0.055 0.000 1.142 65 N CA -0.083 52.948 53.050 -0.031 0.000 0.965 65 N CB 1.191 39.663 38.487 -0.024 0.000 1.077 65 N HN 0.874 nan 8.380 nan 0.000 0.462 66 E N 4.362 124.533 120.200 -0.047 0.000 2.049 66 E HA -0.298 4.065 4.350 0.022 0.000 0.198 66 E C 1.005 177.567 176.600 -0.062 0.000 1.007 66 E CA 1.427 57.791 56.400 -0.059 0.000 0.809 66 E CB -0.424 29.248 29.700 -0.047 0.000 0.749 66 E HN 0.721 nan 8.360 nan 0.000 0.450 67 K N 0.933 121.305 120.400 -0.047 0.000 2.585 67 K HA -0.003 4.330 4.320 0.022 0.000 0.194 67 K C 1.029 177.595 176.600 -0.057 0.000 1.037 67 K CA 1.365 57.626 56.287 -0.044 0.000 0.964 67 K CB -0.027 32.454 32.500 -0.031 0.000 0.787 67 K HN 0.035 nan 8.250 nan 0.000 0.488 68 T N 0.777 115.283 114.554 -0.079 0.000 3.014 68 T HA 0.239 4.602 4.350 0.022 0.000 0.250 68 T C 0.693 175.293 174.700 -0.166 0.000 1.060 68 T CA -0.246 61.795 62.100 -0.099 0.000 1.040 68 T CB 0.098 68.914 68.868 -0.087 0.000 0.971 68 T HN 0.118 nan 8.240 nan 0.000 0.497 69 I N 2.937 123.384 120.570 -0.206 0.000 2.529 69 I HA 0.186 4.369 4.170 0.022 0.000 0.284 69 I C -2.166 173.839 176.117 -0.188 0.000 1.082 69 I CA -2.486 58.613 61.300 -0.334 0.000 1.406 69 I CB 0.895 38.676 38.000 -0.365 0.000 1.405 69 I HN -0.064 nan 8.210 nan 0.000 0.548 70 P HA -0.025 nan 4.420 nan 0.000 0.269 70 P C -1.038 176.315 177.300 0.088 0.000 1.217 70 P CA -0.134 62.929 63.100 -0.062 0.000 0.783 70 P CB 0.360 32.017 31.700 -0.070 0.000 0.898 71 D N 1.630 122.063 120.400 0.056 0.000 2.424 71 D HA 0.104 4.757 4.640 0.022 0.000 0.244 71 D C 0.261 176.631 176.300 0.117 0.000 1.134 71 D CA 0.977 55.003 54.000 0.044 0.000 0.881 71 D CB 0.026 40.825 40.800 -0.000 0.000 1.191 71 D HN 0.487 nan 8.370 nan 0.000 0.445 72 H N -0.455 118.617 119.070 0.004 0.000 3.037 72 H HA 0.316 4.883 4.556 0.019 0.000 0.355 72 H C -0.644 174.720 175.328 0.060 0.000 1.263 72 H CA -0.683 55.386 56.048 0.034 0.000 1.129 72 H CB 1.335 31.123 29.762 0.043 0.000 1.861 72 H HN 0.179 nan 8.280 nan 0.000 0.546 73 D N 1.022 121.487 120.400 0.108 0.000 2.324 73 D HA 0.219 4.873 4.640 0.022 0.000 0.212 73 D C 0.566 176.946 176.300 0.133 0.000 0.984 73 D CA 0.781 54.825 54.000 0.074 0.000 0.885 73 D CB 1.517 42.372 40.800 0.091 0.000 0.996 73 D HN 0.393 nan 8.370 nan 0.000 0.505 74 I N 1.709 122.433 120.570 0.256 0.000 2.498 74 I HA 0.171 4.354 4.170 0.022 0.000 0.290 74 I C -1.124 175.202 176.117 0.348 0.000 1.032 74 I CA -1.006 60.446 61.300 0.252 0.000 1.073 74 I CB 2.838 40.950 38.000 0.187 0.000 1.251 74 I HN -0.202 nan 8.210 nan 0.000 0.426 75 L N 7.321 128.700 121.223 0.260 0.000 2.262 75 L HA 0.470 4.823 4.340 0.022 0.000 0.288 75 L C -0.642 176.255 176.870 0.044 0.000 1.035 75 L CA -0.272 54.675 54.840 0.179 0.000 0.820 75 L CB 0.617 42.788 42.059 0.187 0.000 1.204 75 L HN 0.621 nan 8.230 nan 0.000 0.424 76 C N 4.704 123.960 119.300 -0.074 0.000 2.369 76 C HA 0.901 5.375 4.460 0.022 0.000 0.358 76 C C 0.391 175.124 174.990 -0.427 0.000 1.274 76 C CA -0.356 58.383 59.018 -0.465 0.000 1.935 76 C CB -0.026 27.324 27.740 -0.651 0.000 2.431 76 C HN 1.000 nan 8.230 nan 0.000 0.545 77 A N 2.225 124.726 122.820 -0.532 0.000 2.500 77 A HA 0.649 4.982 4.320 0.022 0.000 0.291 77 A C -0.284 177.332 177.584 0.054 0.000 1.048 77 A CA -0.104 51.884 52.037 -0.081 0.000 0.791 77 A CB 0.439 19.534 19.000 0.159 0.000 1.309 77 A HN 1.132 nan 8.150 nan 0.000 0.397 78 G N 2.565 111.456 108.800 0.153 0.000 3.818 78 G HA2 0.538 4.511 3.960 0.022 0.000 0.338 78 G HA3 0.538 4.511 3.960 0.022 0.000 0.338 78 G C -0.033 174.748 174.900 -0.198 0.000 1.318 78 G CA -0.413 44.735 45.100 0.080 0.000 1.242 78 G HN 1.039 nan 8.290 nan 0.000 0.493 79 F N 1.324 120.970 119.950 -0.508 0.000 2.390 79 F HA 0.743 5.283 4.527 0.021 0.000 0.307 79 F C -2.191 173.320 175.800 -0.481 0.000 1.227 79 F CA -3.682 53.753 58.000 -0.941 0.000 1.179 79 F CB -0.109 38.287 39.000 -1.006 0.000 1.280 79 F HN 0.045 nan 8.300 nan 0.000 0.548 80 P HA 0.157 nan 4.420 nan 0.000 0.292 80 P C -0.901 176.212 177.300 -0.312 0.000 1.287 80 P CA -0.483 62.419 63.100 -0.330 0.000 0.800 80 P CB 1.364 33.008 31.700 -0.094 0.000 0.945 81 C N 4.557 123.642 119.300 -0.359 0.000 2.653 81 C HA 0.235 4.709 4.460 0.022 0.000 0.421 81 C C -0.079 174.829 174.990 -0.136 0.000 1.334 81 C CA 0.489 59.369 59.018 -0.230 0.000 1.885 81 C CB -1.246 26.366 27.740 -0.214 0.000 2.645 81 C HN 0.576 nan 8.230 nan 0.000 0.601 82 Q N 3.245 122.971 119.800 -0.123 0.000 2.435 82 Q HA 0.591 4.945 4.340 0.022 0.000 0.282 82 Q C -0.808 175.058 176.000 -0.224 0.000 1.020 82 Q CA -0.641 55.077 55.803 -0.141 0.000 0.820 82 Q CB 1.982 30.646 28.738 -0.124 0.000 1.436 82 Q HN 0.952 nan 8.270 nan 0.000 0.395 83 A N 1.062 123.840 122.820 -0.070 0.000 2.351 83 A HA 0.646 4.980 4.320 0.022 0.000 0.257 83 A C -1.081 176.372 177.584 -0.217 0.000 1.087 83 A CA 0.011 52.036 52.037 -0.021 0.000 0.798 83 A CB 0.154 19.217 19.000 0.104 0.000 1.033 83 A HN 0.483 nan 8.150 nan 0.000 0.488 84 F N 0.803 120.808 119.950 0.093 0.000 2.436 84 F HA 0.392 4.932 4.527 0.022 0.000 0.340 84 F C 0.894 176.712 175.800 0.031 0.000 1.113 84 F CA -0.260 57.778 58.000 0.064 0.000 1.022 84 F CB 1.996 41.031 39.000 0.058 0.000 1.128 84 F HN 0.471 nan 8.300 nan 0.000 0.466 85 S N 3.815 119.636 115.700 0.202 0.000 2.695 85 S HA 0.508 4.991 4.470 0.022 0.000 0.275 85 S C -0.354 174.310 174.600 0.106 0.000 1.203 85 S CA -0.638 57.629 58.200 0.112 0.000 1.061 85 S CB -0.712 62.530 63.200 0.069 0.000 1.152 85 S HN 0.481 nan 8.310 nan 0.000 0.495 86 I N 3.556 124.184 120.570 0.096 0.000 2.421 86 I HA 0.116 4.299 4.170 0.022 0.000 0.291 86 I C 0.324 176.466 176.117 0.041 0.000 1.089 86 I CA -0.028 61.309 61.300 0.062 0.000 1.354 86 I CB 0.377 38.401 38.000 0.041 0.000 1.413 86 I HN 0.705 nan 8.210 nan 0.000 0.513 87 S N 4.204 119.927 115.700 0.037 0.000 2.158 87 S HA 0.812 5.295 4.470 0.022 0.000 0.160 87 S C -0.179 174.436 174.600 0.025 0.000 1.693 87 S CA -0.518 57.699 58.200 0.027 0.000 1.251 87 S CB 1.196 64.412 63.200 0.026 0.000 1.153 87 S HN 0.978 nan 8.310 nan 0.000 0.439 88 G N 1.803 110.615 108.800 0.021 0.000 2.360 88 G HA2 0.423 4.396 3.960 0.022 0.000 0.276 88 G HA3 0.423 4.396 3.960 0.022 0.000 0.276 88 G C -2.025 172.884 174.900 0.016 0.000 1.256 88 G CA -1.055 44.057 45.100 0.020 0.000 0.890 88 G HN 0.534 nan 8.290 nan 0.000 0.486 89 K N 0.950 121.360 120.400 0.016 0.000 2.310 89 K HA 0.664 4.997 4.320 0.022 0.000 0.290 89 K C 0.349 176.956 176.600 0.011 0.000 1.077 89 K CA -0.214 56.080 56.287 0.013 0.000 0.922 89 K CB 0.929 33.437 32.500 0.013 0.000 1.057 89 K HN 0.702 nan 8.250 nan 0.000 0.479 90 Q N 0.531 120.334 119.800 0.006 0.000 0.899 90 Q HA -0.258 4.095 4.340 0.022 0.000 0.367 90 Q C -0.940 175.058 176.000 -0.004 0.000 1.049 90 Q CA 1.553 57.356 55.803 0.000 0.000 0.458 90 Q CB -0.877 27.862 28.738 0.001 0.000 5.210 90 Q HN 0.807 nan 8.270 nan 0.000 0.435 91 K N -0.669 119.723 120.400 -0.013 0.000 2.395 91 K HA 0.871 5.204 4.320 0.022 0.000 0.247 91 K C -0.259 176.328 176.600 -0.021 0.000 0.973 91 K CA -0.385 55.884 56.287 -0.030 0.000 0.828 91 K CB 2.345 34.809 32.500 -0.060 0.000 1.272 91 K HN 0.841 nan 8.250 nan 0.000 0.439 92 G N 0.148 108.931 108.800 -0.029 0.000 2.356 92 G HA2 -0.025 3.948 3.960 0.022 0.000 0.300 92 G HA3 -0.025 3.948 3.960 0.022 0.000 0.300 92 G C -0.247 174.705 174.900 0.088 0.000 1.331 92 G CA -0.771 44.343 45.100 0.024 0.000 0.905 92 G HN 0.499 nan 8.290 nan 0.000 0.587 93 F N 0.843 120.782 119.950 -0.018 0.000 2.065 93 F HA -0.319 4.220 4.527 0.021 0.000 0.290 93 F C 2.625 178.476 175.800 0.085 0.000 1.079 93 F CA 3.142 61.149 58.000 0.011 0.000 1.261 93 F CB 0.215 39.204 39.000 -0.018 0.000 0.968 93 F HN 0.508 nan 8.300 nan 0.000 0.496 94 E N -0.182 120.204 120.200 0.310 0.000 2.209 94 E HA -0.212 4.151 4.350 0.022 0.000 0.196 94 E C 1.719 178.375 176.600 0.094 0.000 0.993 94 E CA 1.486 58.014 56.400 0.213 0.000 0.819 94 E CB -0.527 29.286 29.700 0.188 0.000 0.745 94 E HN 0.643 nan 8.360 nan 0.000 0.477 95 D N 0.202 120.635 120.400 0.055 0.000 2.347 95 D HA -0.046 4.608 4.640 0.022 0.000 0.213 95 D C 1.730 178.112 176.300 0.137 0.000 0.985 95 D CA 0.577 54.610 54.000 0.054 0.000 0.879 95 D CB 0.059 40.855 40.800 -0.006 0.000 0.919 95 D HN 0.122 nan 8.370 nan 0.000 0.526 96 S N 0.221 115.987 115.700 0.109 0.000 2.607 96 S HA 0.004 4.488 4.470 0.022 0.000 0.224 96 S C 0.964 175.760 174.600 0.327 0.000 0.969 96 S CA -0.283 58.148 58.200 0.385 0.000 0.927 96 S CB -0.105 63.290 63.200 0.326 0.000 0.772 96 S HN 0.061 nan 8.310 nan 0.000 0.533 97 R N 1.037 121.574 120.500 0.062 0.000 2.351 97 R HA 0.398 4.752 4.340 0.022 0.000 0.318 97 R C 1.167 177.363 176.300 -0.173 0.000 1.055 97 R CA 0.668 56.562 56.100 -0.343 0.000 0.968 97 R CB 0.271 30.354 30.300 -0.361 0.000 0.974 97 R HN 0.531 nan 8.270 nan 0.000 0.439 98 G N 1.747 110.411 108.800 -0.227 0.000 2.231 98 G HA2 -0.259 3.714 3.960 0.022 0.000 0.206 98 G HA3 -0.259 3.714 3.960 0.022 0.000 0.206 98 G C 0.270 175.164 174.900 -0.011 0.000 0.996 98 G CA 0.069 45.111 45.100 -0.098 0.000 0.645 98 G HN 0.682 nan 8.290 nan 0.000 0.498 99 T N -1.525 113.066 114.554 0.062 0.000 2.938 99 T HA 0.726 5.090 4.350 0.022 0.000 0.285 99 T C 1.338 176.143 174.700 0.175 0.000 1.028 99 T CA -0.426 61.735 62.100 0.102 0.000 1.005 99 T CB 1.786 70.709 68.868 0.091 0.000 1.157 99 T HN 0.194 nan 8.240 nan 0.000 0.550 100 L N 0.140 121.481 121.223 0.197 0.000 2.552 100 L HA 0.182 4.536 4.340 0.022 0.000 0.227 100 L C 1.892 178.930 176.870 0.279 0.000 1.146 100 L CA 0.354 55.344 54.840 0.251 0.000 0.858 100 L CB -0.480 41.752 42.059 0.289 0.000 0.969 100 L HN 0.664 nan 8.230 nan 0.000 0.451 101 F N 0.471 120.475 119.950 0.090 0.000 2.163 101 F HA -0.235 4.305 4.527 0.022 0.000 0.297 101 F C 2.188 177.980 175.800 -0.014 0.000 1.094 101 F CA 1.097 59.039 58.000 -0.097 0.000 1.290 101 F CB -0.481 38.553 39.000 0.057 0.000 1.017 101 F HN 0.040 nan 8.300 nan 0.000 0.483 102 F N 1.500 121.357 119.950 -0.154 0.000 2.192 102 F HA -0.269 4.272 4.527 0.024 0.000 0.301 102 F C 2.135 177.743 175.800 -0.320 0.000 1.079 102 F CA 2.228 60.016 58.000 -0.352 0.000 1.303 102 F CB -0.598 38.290 39.000 -0.188 0.000 1.024 102 F HN 0.016 nan 8.300 nan 0.000 0.494 103 D N 0.238 120.641 120.400 0.005 0.000 2.264 103 D HA -0.129 4.525 4.640 0.022 0.000 0.208 103 D C 2.170 178.366 176.300 -0.174 0.000 0.966 103 D CA 1.148 55.122 54.000 -0.043 0.000 0.864 103 D CB 0.044 40.893 40.800 0.082 0.000 0.933 103 D HN 0.342 nan 8.370 nan 0.000 0.499 104 I N 1.650 122.061 120.570 -0.266 0.000 2.235 104 I HA -0.144 4.039 4.170 0.022 0.000 0.241 104 I C 2.594 178.473 176.117 -0.398 0.000 1.085 104 I CA 0.641 61.772 61.300 -0.281 0.000 1.378 104 I CB -0.748 37.049 38.000 -0.339 0.000 1.076 104 I HN -0.141 nan 8.210 nan 0.000 0.415 105 A N 0.511 122.933 122.820 -0.664 0.000 1.892 105 A HA -0.317 4.016 4.320 0.022 0.000 0.218 105 A C 2.523 179.918 177.584 -0.315 0.000 1.188 105 A CA 2.366 54.094 52.037 -0.516 0.000 0.631 105 A CB -0.865 17.708 19.000 -0.711 0.000 0.822 105 A HN 0.400 nan 8.150 nan 0.000 0.447 106 R N -0.334 119.867 120.500 -0.499 0.000 2.103 106 R HA -0.147 4.207 4.340 0.022 0.000 0.242 106 R C 1.800 177.995 176.300 -0.175 0.000 1.142 106 R CA 2.125 58.009 56.100 -0.361 0.000 0.960 106 R CB -0.387 29.637 30.300 -0.459 0.000 0.858 106 R HN 0.584 nan 8.270 nan 0.000 0.439 107 I N -0.155 120.317 120.570 -0.164 0.000 2.876 107 I HA -0.129 4.054 4.170 0.022 0.000 0.264 107 I C 1.933 178.023 176.117 -0.045 0.000 1.204 107 I CA 0.242 61.490 61.300 -0.086 0.000 1.485 107 I CB 0.267 38.224 38.000 -0.073 0.000 1.103 107 I HN 0.037 nan 8.210 nan 0.000 0.446 108 V N 1.003 120.864 119.914 -0.087 0.000 2.488 108 V HA -0.172 3.961 4.120 0.022 0.000 0.246 108 V C 2.579 178.649 176.094 -0.041 0.000 1.046 108 V CA 1.528 63.782 62.300 -0.076 0.000 1.053 108 V CB -0.559 31.148 31.823 -0.193 0.000 0.679 108 V HN 0.409 nan 8.190 nan 0.000 0.458 109 R N 0.239 120.706 120.500 -0.055 0.000 2.148 109 R HA -0.106 4.247 4.340 0.022 0.000 0.227 109 R C 1.753 178.032 176.300 -0.035 0.000 1.103 109 R CA 1.477 57.550 56.100 -0.044 0.000 0.983 109 R CB 0.051 30.301 30.300 -0.084 0.000 0.874 109 R HN 0.403 nan 8.270 nan 0.000 0.451 110 E N 0.167 120.347 120.200 -0.034 0.000 2.624 110 E HA 0.059 4.423 4.350 0.022 0.000 0.210 110 E C -1.079 175.506 176.600 -0.023 0.000 0.997 110 E CA -0.102 56.279 56.400 -0.030 0.000 0.999 110 E CB 0.844 30.523 29.700 -0.034 0.000 1.040 110 E HN -0.067 nan 8.360 nan 0.000 0.469 111 K N 1.002 121.391 120.400 -0.018 0.000 2.670 111 K HA 0.132 4.465 4.320 0.022 0.000 0.274 111 K C -0.417 176.124 176.600 -0.098 0.000 1.068 111 K CA -0.426 55.843 56.287 -0.031 0.000 0.967 111 K CB 0.348 32.868 32.500 0.032 0.000 1.297 111 K HN -0.191 nan 8.250 nan 0.000 0.477 112 K N 0.980 121.312 120.400 -0.114 0.000 2.086 112 K HA -0.194 4.140 4.320 0.022 0.000 0.169 112 K C -2.462 174.104 176.600 -0.057 0.000 1.526 112 K CA 1.127 57.325 56.287 -0.148 0.000 0.602 112 K CB -2.084 30.213 32.500 -0.339 0.000 0.605 112 K HN 0.747 nan 8.250 nan 0.000 0.921 113 P HA 0.370 nan 4.420 nan 0.000 0.321 113 P C -0.634 176.715 177.300 0.082 0.000 1.316 113 P CA -0.730 62.321 63.100 -0.081 0.000 1.266 113 P CB 1.770 33.375 31.700 -0.159 0.000 2.022 114 K N -0.329 120.107 120.400 0.060 0.000 2.057 114 K HA 0.088 4.421 4.320 0.022 0.000 0.206 114 K C 0.991 177.687 176.600 0.160 0.000 1.050 114 K CA 1.578 57.922 56.287 0.096 0.000 0.935 114 K CB -0.192 32.361 32.500 0.089 0.000 0.715 114 K HN 0.424 nan 8.250 nan 0.000 0.439 115 V N -2.153 117.832 119.914 0.118 0.000 2.888 115 V HA 0.479 4.612 4.120 0.022 0.000 0.309 115 V C -0.954 175.172 176.094 0.053 0.000 1.114 115 V CA -1.076 61.230 62.300 0.009 0.000 0.940 115 V CB 2.277 33.906 31.823 -0.324 0.000 1.021 115 V HN -0.230 nan 8.190 nan 0.000 0.426 116 V N 5.769 125.700 119.914 0.029 0.000 2.347 116 V HA 0.481 4.614 4.120 0.022 0.000 0.280 116 V C -0.611 175.547 176.094 0.107 0.000 1.021 116 V CA -0.275 62.054 62.300 0.048 0.000 0.847 116 V CB 1.238 33.043 31.823 -0.030 0.000 0.990 116 V HN 0.825 nan 8.190 nan 0.000 0.444 117 F N 7.157 127.064 119.950 -0.072 0.000 2.293 117 F HA 0.677 5.215 4.527 0.019 0.000 0.370 117 F C -0.178 175.625 175.800 0.005 0.000 1.090 117 F CA -1.485 56.490 58.000 -0.041 0.000 1.133 117 F CB 0.870 39.824 39.000 -0.077 0.000 1.360 117 F HN 0.407 nan 8.300 nan 0.000 0.489 118 M N 3.352 123.181 119.600 0.382 0.000 2.753 118 M HA 0.522 5.015 4.480 0.022 0.000 0.299 118 M C -0.614 175.846 176.300 0.267 0.000 1.219 118 M CA -0.748 54.703 55.300 0.252 0.000 0.900 118 M CB 2.361 35.137 32.600 0.294 0.000 1.628 118 M HN 0.392 nan 8.290 nan 0.000 0.502 119 E N 0.852 121.122 120.200 0.117 0.000 2.380 119 E HA 0.409 4.773 4.350 0.022 0.000 0.281 119 E C -2.090 174.318 176.600 -0.320 0.000 0.999 119 E CA -0.346 55.972 56.400 -0.138 0.000 0.800 119 E CB 2.394 31.978 29.700 -0.193 0.000 1.228 119 E HN 0.796 nan 8.360 nan 0.000 0.436 120 N N 0.415 118.863 118.700 -0.420 0.000 3.449 120 N HA 0.256 5.010 4.740 0.022 0.000 0.312 120 N C -0.917 174.405 175.510 -0.313 0.000 1.582 120 N CA 0.067 52.827 53.050 -0.484 0.000 0.850 120 N CB 1.423 39.425 38.487 -0.808 0.000 1.822 120 N HN 0.301 nan 8.380 nan 0.000 0.577 121 V N 1.245 121.019 119.914 -0.234 0.000 2.811 121 V HA 0.207 4.341 4.120 0.022 0.000 0.302 121 V C 1.857 177.935 176.094 -0.026 0.000 1.063 121 V CA -0.191 62.041 62.300 -0.113 0.000 1.088 121 V CB 0.479 32.253 31.823 -0.081 0.000 0.982 121 V HN 0.801 nan 8.190 nan 0.000 0.485 122 K N 2.408 122.796 120.400 -0.019 0.000 2.189 122 K HA -0.244 4.089 4.320 0.022 0.000 0.207 122 K C 0.828 177.461 176.600 0.055 0.000 1.046 122 K CA 2.284 58.581 56.287 0.018 0.000 0.928 122 K CB -0.590 31.918 32.500 0.012 0.000 0.720 122 K HN 0.743 nan 8.250 nan 0.000 0.458 123 N N -0.178 118.560 118.700 0.063 0.000 2.235 123 N HA 0.046 4.800 4.740 0.022 0.000 0.209 123 N C 0.835 176.416 175.510 0.118 0.000 1.122 123 N CA -0.166 52.932 53.050 0.079 0.000 0.845 123 N CB -0.098 38.425 38.487 0.060 0.000 1.004 123 N HN 0.096 nan 8.380 nan 0.000 0.499 124 F N 2.595 122.539 119.950 -0.011 0.000 2.154 124 F HA -0.215 4.326 4.527 0.023 0.000 0.301 124 F C 2.114 177.963 175.800 0.082 0.000 1.087 124 F CA 1.121 59.126 58.000 0.009 0.000 1.274 124 F CB -0.125 38.868 39.000 -0.013 0.000 1.009 124 F HN 0.091 nan 8.300 nan 0.000 0.485 125 A N -1.401 121.474 122.820 0.093 0.000 2.070 125 A HA -0.111 4.222 4.320 0.022 0.000 0.220 125 A C 2.195 179.776 177.584 -0.005 0.000 1.159 125 A CA 1.930 53.991 52.037 0.040 0.000 0.656 125 A CB -0.724 18.334 19.000 0.097 0.000 0.800 125 A HN 0.416 nan 8.150 nan 0.000 0.453 126 S N -1.989 113.717 115.700 0.010 0.000 2.524 126 S HA 0.119 4.602 4.470 0.022 0.000 0.222 126 S C 0.579 175.191 174.600 0.021 0.000 1.040 126 S CA -0.374 57.835 58.200 0.015 0.000 0.915 126 S CB -0.286 62.934 63.200 0.033 0.000 0.831 126 S HN 0.708 nan 8.310 nan 0.000 0.492 127 H N 3.498 122.517 119.070 -0.086 0.000 3.214 127 H HA 0.040 4.610 4.556 0.023 0.000 0.291 127 H C -0.183 175.103 175.328 -0.070 0.000 0.926 127 H CA 0.879 56.882 56.048 -0.076 0.000 1.409 127 H CB -0.387 29.315 29.762 -0.100 0.000 1.406 127 H HN 0.008 nan 8.280 nan 0.000 0.561 128 D N 2.915 123.091 120.400 -0.373 0.000 2.907 128 D HA -0.258 4.396 4.640 0.022 0.000 0.226 128 D C 0.001 176.227 176.300 -0.124 0.000 1.141 128 D CA 1.357 55.192 54.000 -0.275 0.000 0.779 128 D CB -1.535 39.097 40.800 -0.280 0.000 1.095 128 D HN 0.900 nan 8.370 nan 0.000 0.430 129 N N -1.420 117.229 118.700 -0.085 0.000 2.780 129 N HA -0.195 4.558 4.740 0.022 0.000 0.248 129 N C 1.020 176.505 175.510 -0.042 0.000 1.102 129 N CA 2.190 55.211 53.050 -0.048 0.000 0.697 129 N CB -1.051 37.411 38.487 -0.041 0.000 1.028 129 N HN 0.882 nan 8.380 nan 0.000 0.554 130 G N -1.475 107.295 108.800 -0.050 0.000 2.225 130 G HA2 -0.416 3.558 3.960 0.022 0.000 0.254 130 G HA3 -0.416 3.558 3.960 0.022 0.000 0.254 130 G C 0.944 175.800 174.900 -0.073 0.000 0.988 130 G CA 0.639 45.706 45.100 -0.055 0.000 0.625 130 G HN 0.628 nan 8.290 nan 0.000 0.527 131 N N 0.157 118.820 118.700 -0.062 0.000 2.137 131 N HA -0.137 4.616 4.740 0.022 0.000 0.190 131 N C 2.115 177.609 175.510 -0.025 0.000 1.017 131 N CA 1.738 54.762 53.050 -0.043 0.000 0.859 131 N CB -0.233 38.240 38.487 -0.022 0.000 1.002 131 N HN 0.497 nan 8.380 nan 0.000 0.428 132 T N 1.074 115.619 114.554 -0.016 0.000 2.821 132 T HA -0.083 4.280 4.350 0.022 0.000 0.267 132 T C 1.794 176.368 174.700 -0.210 0.000 1.046 132 T CA 0.611 62.748 62.100 0.063 0.000 1.139 132 T CB -0.127 68.769 68.868 0.046 0.000 0.871 132 T HN 0.093 nan 8.240 nan 0.000 0.454 133 L N 1.145 122.138 121.223 -0.384 0.000 2.162 133 L HA 0.217 4.571 4.340 0.022 0.000 0.205 133 L C 2.356 179.131 176.870 -0.158 0.000 1.086 133 L CA 1.582 56.247 54.840 -0.291 0.000 0.778 133 L CB -0.698 41.252 42.059 -0.182 0.000 0.928 133 L HN 0.177 nan 8.230 nan 0.000 0.446 134 E N -1.142 118.976 120.200 -0.137 0.000 2.118 134 E HA -0.201 4.162 4.350 0.022 0.000 0.195 134 E C 2.063 178.555 176.600 -0.180 0.000 0.992 134 E CA 1.615 57.938 56.400 -0.128 0.000 0.804 134 E CB 0.019 29.668 29.700 -0.084 0.000 0.741 134 E HN 0.360 nan 8.360 nan 0.000 0.458 135 V N -0.369 119.405 119.914 -0.234 0.000 2.323 135 V HA -0.210 3.924 4.120 0.022 0.000 0.244 135 V C 2.257 178.181 176.094 -0.283 0.000 1.041 135 V CA 1.413 63.508 62.300 -0.341 0.000 1.025 135 V CB -0.168 31.198 31.823 -0.762 0.000 0.656 135 V HN 0.211 nan 8.190 nan 0.000 0.451 136 V N 0.188 119.919 119.914 -0.305 0.000 2.407 136 V HA -0.275 3.859 4.120 0.022 0.000 0.248 136 V C 2.387 178.331 176.094 -0.249 0.000 1.055 136 V CA 2.306 64.455 62.300 -0.253 0.000 1.049 136 V CB -0.664 30.993 31.823 -0.277 0.000 0.662 136 V HN 0.580 nan 8.190 nan 0.000 0.455 137 K N 0.394 120.488 120.400 -0.509 0.000 1.984 137 K HA -0.201 4.133 4.320 0.022 0.000 0.209 137 K C 2.057 178.439 176.600 -0.362 0.000 1.046 137 K CA 1.814 57.583 56.287 -0.863 0.000 0.934 137 K CB -0.280 31.724 32.500 -0.827 0.000 0.717 137 K HN 0.393 nan 8.250 nan 0.000 0.438 138 N N 0.322 118.900 118.700 -0.204 0.000 2.205 138 N HA -0.123 4.631 4.740 0.022 0.000 0.186 138 N C 1.642 177.138 175.510 -0.023 0.000 1.015 138 N CA 1.626 54.625 53.050 -0.086 0.000 0.862 138 N CB -0.365 38.083 38.487 -0.065 0.000 0.986 138 N HN 0.325 nan 8.380 nan 0.000 0.429 139 T N 1.575 116.129 114.554 0.000 0.000 2.737 139 T HA -0.006 4.357 4.350 0.022 0.000 0.265 139 T C 2.031 176.780 174.700 0.081 0.000 1.038 139 T CA 0.783 62.943 62.100 0.100 0.000 1.144 139 T CB 0.014 69.001 68.868 0.197 0.000 0.866 139 T HN 0.114 nan 8.240 nan 0.000 0.434 140 M N 1.666 121.298 119.600 0.053 0.000 2.117 140 M HA -0.035 4.459 4.480 0.022 0.000 0.262 140 M C 2.014 178.401 176.300 0.144 0.000 1.065 140 M CA 1.369 56.710 55.300 0.068 0.000 1.114 140 M CB -1.530 31.134 32.600 0.106 0.000 1.361 140 M HN 0.351 nan 8.290 nan 0.000 0.408 141 N N 0.632 119.390 118.700 0.096 0.000 2.069 141 N HA -0.215 4.538 4.740 0.022 0.000 0.191 141 N C 1.324 176.889 175.510 0.093 0.000 1.031 141 N CA 1.471 54.586 53.050 0.108 0.000 0.852 141 N CB -0.183 38.338 38.487 0.057 0.000 1.018 141 N HN 0.566 nan 8.380 nan 0.000 0.423 142 E N 0.936 121.173 120.200 0.061 0.000 2.516 142 E HA -0.079 4.285 4.350 0.022 0.000 0.199 142 E C 0.987 177.606 176.600 0.031 0.000 1.069 142 E CA 0.480 56.902 56.400 0.035 0.000 0.876 142 E CB -0.025 29.683 29.700 0.013 0.000 0.843 142 E HN 0.434 nan 8.360 nan 0.000 0.530 143 L N 0.914 122.193 121.223 0.093 0.000 2.910 143 L HA 0.177 4.530 4.340 0.022 0.000 0.252 143 L C -0.396 176.619 176.870 0.240 0.000 1.195 143 L CA -0.251 54.661 54.840 0.119 0.000 1.003 143 L CB 0.122 42.245 42.059 0.106 0.000 1.328 143 L HN 0.054 nan 8.230 nan 0.000 0.540 144 D N -0.225 120.275 120.400 0.166 0.000 2.809 144 D HA -0.217 4.436 4.640 0.022 0.000 0.234 144 D C -0.964 175.352 176.300 0.028 0.000 1.111 144 D CA 0.896 54.941 54.000 0.076 0.000 0.726 144 D CB -1.026 39.766 40.800 -0.013 0.000 1.089 144 D HN 0.168 nan 8.370 nan 0.000 0.436 145 Y N -0.564 119.773 120.300 0.061 0.000 2.570 145 Y HA 0.601 5.163 4.550 0.020 0.000 0.345 145 Y C 0.582 176.557 175.900 0.125 0.000 1.014 145 Y CA -0.876 57.283 58.100 0.099 0.000 1.063 145 Y CB 2.074 40.599 38.460 0.108 0.000 1.272 145 Y HN -0.087 nan 8.280 nan 0.000 0.477 146 S N 1.579 117.462 115.700 0.306 0.000 2.578 146 S HA 0.584 5.068 4.470 0.022 0.000 0.283 146 S C -1.559 173.214 174.600 0.289 0.000 1.195 146 S CA -0.375 57.964 58.200 0.231 0.000 1.050 146 S CB 0.266 63.587 63.200 0.201 0.000 1.012 146 S HN 0.431 nan 8.310 nan 0.000 0.511 147 F N 3.860 123.797 119.950 -0.022 0.000 2.460 147 F HA 0.507 5.047 4.527 0.022 0.000 0.341 147 F C -0.890 174.855 175.800 -0.091 0.000 1.130 147 F CA -0.511 57.499 58.000 0.017 0.000 0.962 147 F CB 0.975 40.021 39.000 0.077 0.000 1.171 147 F HN 0.687 nan 8.300 nan 0.000 0.436 148 H N 4.259 123.152 119.070 -0.295 0.000 2.547 148 H HA 0.794 5.363 4.556 0.023 0.000 0.342 148 H C -0.878 174.361 175.328 -0.148 0.000 1.048 148 H CA -0.720 55.284 56.048 -0.074 0.000 1.204 148 H CB 1.650 31.517 29.762 0.175 0.000 1.493 148 H HN 0.734 nan 8.280 nan 0.000 0.511 149 A N 3.206 126.057 122.820 0.053 0.000 2.414 149 A HA 0.742 5.075 4.320 0.022 0.000 0.306 149 A C -0.914 176.668 177.584 -0.003 0.000 1.054 149 A CA -0.729 51.334 52.037 0.042 0.000 0.724 149 A CB 1.528 20.483 19.000 -0.075 0.000 1.267 149 A HN 0.612 nan 8.150 nan 0.000 0.418 150 K N 1.038 121.346 120.400 -0.152 0.000 2.551 150 K HA 0.523 4.856 4.320 0.022 0.000 0.269 150 K C -1.809 174.737 176.600 -0.090 0.000 0.949 150 K CA -0.592 55.506 56.287 -0.316 0.000 0.849 150 K CB 2.522 34.433 32.500 -0.983 0.000 1.411 150 K HN 0.449 nan 8.250 nan 0.000 0.432 151 V N 5.058 124.949 119.914 -0.038 0.000 2.334 151 V HA 0.333 4.466 4.120 0.022 0.000 0.267 151 V C -0.234 175.901 176.094 0.068 0.000 1.040 151 V CA -0.587 61.750 62.300 0.060 0.000 0.866 151 V CB 0.429 32.282 31.823 0.051 0.000 1.019 151 V HN 0.469 nan 8.190 nan 0.000 0.468 152 L N 4.121 125.441 121.223 0.162 0.000 2.325 152 L HA 0.630 4.984 4.340 0.022 0.000 0.278 152 L C -0.013 176.977 176.870 0.200 0.000 1.023 152 L CA -0.604 54.318 54.840 0.136 0.000 0.811 152 L CB 1.622 43.649 42.059 -0.054 0.000 1.249 152 L HN 0.446 nan 8.230 nan 0.000 0.431 153 N N 1.279 120.091 118.700 0.186 0.000 2.424 153 N HA 0.311 5.065 4.740 0.022 0.000 0.271 153 N C 0.557 176.168 175.510 0.168 0.000 0.985 153 N CA -0.180 52.950 53.050 0.133 0.000 0.921 153 N CB 2.118 40.639 38.487 0.056 0.000 1.149 153 N HN 0.755 nan 8.380 nan 0.000 0.492 154 A N 3.466 126.372 122.820 0.144 0.000 2.139 154 A HA -0.182 4.151 4.320 0.022 0.000 0.221 154 A C 1.822 179.428 177.584 0.037 0.000 1.159 154 A CA 1.441 53.560 52.037 0.136 0.000 0.662 154 A CB -0.613 18.436 19.000 0.082 0.000 0.796 154 A HN 0.762 nan 8.150 nan 0.000 0.463 155 L N -3.498 117.705 121.223 -0.033 0.000 2.395 155 L HA 0.149 4.502 4.340 0.022 0.000 0.218 155 L C 0.752 177.460 176.870 -0.270 0.000 1.130 155 L CA 1.533 56.297 54.840 -0.127 0.000 0.826 155 L CB -0.352 41.652 42.059 -0.091 0.000 0.941 155 L HN 0.017 nan 8.230 nan 0.000 0.451 156 D N -0.644 119.570 120.400 -0.310 0.000 2.328 156 D HA 0.015 4.669 4.640 0.022 0.000 0.226 156 D C -0.123 175.416 176.300 -1.268 0.000 1.066 156 D CA 0.713 54.302 54.000 -0.685 0.000 0.861 156 D CB 0.164 40.576 40.800 -0.647 0.000 0.912 156 D HN 0.531 nan 8.370 nan 0.000 0.521 157 Y N -0.901 119.119 120.300 -0.465 0.000 2.658 157 Y HA 0.342 4.906 4.550 0.024 0.000 0.273 157 Y C 1.429 177.162 175.900 -0.278 0.000 0.992 157 Y CA -0.537 57.304 58.100 -0.431 0.000 1.105 157 Y CB 1.093 39.536 38.460 -0.028 0.000 1.188 157 Y HN -0.038 nan 8.280 nan 0.000 0.616 158 G N 0.404 108.908 108.800 -0.494 0.000 2.179 158 G HA2 -0.252 3.721 3.960 0.022 0.000 0.260 158 G HA3 -0.252 3.721 3.960 0.022 0.000 0.260 158 G C -0.212 174.624 174.900 -0.105 0.000 0.977 158 G CA 0.033 45.023 45.100 -0.183 0.000 0.641 158 G HN 0.194 nan 8.290 nan 0.000 0.533 159 I N 1.887 122.398 120.570 -0.098 0.000 2.378 159 I HA 0.365 4.548 4.170 0.022 0.000 0.291 159 I C -2.148 173.904 176.117 -0.108 0.000 0.992 159 I CA -3.241 58.014 61.300 -0.074 0.000 1.154 159 I CB 1.565 39.557 38.000 -0.015 0.000 1.315 159 I HN -0.122 nan 8.210 nan 0.000 0.448 160 P HA 0.229 nan 4.420 nan 0.000 0.247 160 P C -0.658 176.608 177.300 -0.056 0.000 1.756 160 P CA -0.086 62.957 63.100 -0.096 0.000 1.117 160 P CB 0.663 32.301 31.700 -0.103 0.000 1.869 161 Q N 1.571 121.342 119.800 -0.048 0.000 2.541 161 Q HA 0.170 4.523 4.340 0.022 0.000 0.259 161 Q C -1.419 174.561 176.000 -0.033 0.000 0.974 161 Q CA -0.697 55.081 55.803 -0.042 0.000 0.955 161 Q CB 2.222 30.931 28.738 -0.049 0.000 1.517 161 Q HN 0.159 nan 8.270 nan 0.000 0.412 162 K N 3.216 123.591 120.400 -0.040 0.000 2.338 162 K HA 0.259 4.592 4.320 0.022 0.000 0.290 162 K C -0.685 175.901 176.600 -0.022 0.000 1.069 162 K CA 0.130 56.398 56.287 -0.032 0.000 0.941 162 K CB 0.508 32.979 32.500 -0.048 0.000 1.023 162 K HN 0.556 nan 8.250 nan 0.000 0.477 163 R N 4.228 124.729 120.500 0.002 0.000 3.190 163 R HA 0.073 4.427 4.340 0.022 0.000 0.244 163 R C -1.369 174.957 176.300 0.043 0.000 1.788 163 R CA -0.306 55.801 56.100 0.012 0.000 1.160 163 R CB 0.631 30.937 30.300 0.009 0.000 1.494 163 R HN 0.672 nan 8.270 nan 0.000 0.499 164 E N 3.235 123.457 120.200 0.036 0.000 2.289 164 E HA 0.303 4.666 4.350 0.022 0.000 0.278 164 E C -0.421 176.201 176.600 0.037 0.000 1.032 164 E CA -0.371 56.064 56.400 0.059 0.000 0.854 164 E CB 0.974 30.699 29.700 0.042 0.000 1.046 164 E HN 0.229 nan 8.360 nan 0.000 0.409 165 R N 2.220 122.757 120.500 0.061 0.000 2.626 165 R HA 0.382 4.736 4.340 0.022 0.000 0.274 165 R C -0.772 175.465 176.300 -0.104 0.000 1.031 165 R CA -0.795 55.251 56.100 -0.090 0.000 0.898 165 R CB 1.462 31.613 30.300 -0.248 0.000 1.222 165 R HN 0.582 nan 8.270 nan 0.000 0.455 166 I N 2.482 122.970 120.570 -0.138 0.000 2.441 166 I HA 0.227 4.410 4.170 0.022 0.000 0.287 166 I C -0.847 175.160 176.117 -0.184 0.000 1.049 166 I CA -0.336 60.946 61.300 -0.030 0.000 1.381 166 I CB 0.385 38.435 38.000 0.084 0.000 1.409 166 I HN 0.405 nan 8.210 nan 0.000 0.523 167 Y N 7.261 127.611 120.300 0.083 0.000 2.352 167 Y HA 0.542 5.105 4.550 0.021 0.000 0.339 167 Y C -0.195 175.854 175.900 0.249 0.000 0.992 167 Y CA -0.712 57.506 58.100 0.197 0.000 1.100 167 Y CB 1.710 40.322 38.460 0.253 0.000 1.192 167 Y HN 0.378 nan 8.280 nan 0.000 0.458 168 M N 5.211 125.044 119.600 0.388 0.000 2.259 168 M HA 0.556 5.049 4.480 0.022 0.000 0.304 168 M C -1.373 175.078 176.300 0.252 0.000 1.019 168 M CA -0.299 55.159 55.300 0.262 0.000 0.922 168 M CB 2.168 34.914 32.600 0.243 0.000 1.600 168 M HN 0.450 nan 8.290 nan 0.000 0.433 169 I N 2.354 122.979 120.570 0.092 0.000 2.465 169 I HA 0.497 4.680 4.170 0.022 0.000 0.291 169 I C -0.995 175.037 176.117 -0.141 0.000 1.014 169 I CA -0.724 60.480 61.300 -0.161 0.000 1.093 169 I CB 1.963 39.608 38.000 -0.591 0.000 1.267 169 I HN 0.713 nan 8.210 nan 0.000 0.431 170 C N 5.802 125.016 119.300 -0.143 0.000 2.340 170 C HA 0.558 5.031 4.460 0.022 0.000 0.323 170 C C -0.425 174.543 174.990 -0.037 0.000 1.260 170 C CA -0.756 58.297 59.018 0.058 0.000 1.464 170 C CB 0.253 28.133 27.740 0.234 0.000 2.156 170 C HN 0.429 nan 8.230 nan 0.000 0.476 171 F N 2.482 122.543 119.950 0.186 0.000 2.411 171 F HA 0.467 5.002 4.527 0.014 0.000 0.352 171 F C 0.962 176.730 175.800 -0.054 0.000 1.123 171 F CA -0.510 57.525 58.000 0.058 0.000 1.044 171 F CB 0.712 39.706 39.000 -0.009 0.000 1.135 171 F HN 0.515 nan 8.300 nan 0.000 0.461 172 R N 2.489 122.951 120.500 -0.064 0.000 2.538 172 R HA -0.039 4.314 4.340 0.022 0.000 0.282 172 R C 0.911 177.069 176.300 -0.236 0.000 1.009 172 R CA 0.039 55.784 56.100 -0.593 0.000 1.063 172 R CB 0.419 30.410 30.300 -0.516 0.000 0.945 172 R HN 0.643 nan 8.270 nan 0.000 0.414 173 N N 2.411 120.963 118.700 -0.247 0.000 2.364 173 N HA -0.184 4.569 4.740 0.022 0.000 0.183 173 N C 0.942 176.398 175.510 -0.090 0.000 1.022 173 N CA 1.223 54.212 53.050 -0.101 0.000 0.883 173 N CB -0.160 38.287 38.487 -0.065 0.000 0.965 173 N HN 0.623 nan 8.380 nan 0.000 0.438 174 D N 0.402 120.729 120.400 -0.122 0.000 2.149 174 D HA -0.080 4.574 4.640 0.022 0.000 0.198 174 D C 1.764 178.021 176.300 -0.072 0.000 0.990 174 D CA 0.755 54.702 54.000 -0.088 0.000 0.839 174 D CB -0.049 40.694 40.800 -0.095 0.000 0.948 174 D HN 0.205 nan 8.370 nan 0.000 0.460 175 L N -0.435 120.743 121.223 -0.075 0.000 2.362 175 L HA -0.042 4.311 4.340 0.022 0.000 0.219 175 L C 0.514 177.330 176.870 -0.090 0.000 1.134 175 L CA 0.416 55.210 54.840 -0.076 0.000 0.807 175 L CB -0.861 41.157 42.059 -0.068 0.000 0.927 175 L HN 0.153 nan 8.230 nan 0.000 0.447 176 N N 0.810 119.465 118.700 -0.075 0.000 2.573 176 N HA -0.178 4.575 4.740 0.022 0.000 0.280 176 N C -1.008 174.443 175.510 -0.098 0.000 1.187 176 N CA 0.023 53.036 53.050 -0.062 0.000 0.717 176 N CB -0.255 38.204 38.487 -0.047 0.000 0.899 176 N HN 0.064 nan 8.380 nan 0.000 0.546 177 I N 2.381 122.870 120.570 -0.135 0.000 2.466 177 I HA 0.138 4.321 4.170 0.022 0.000 0.279 177 I C 0.481 176.528 176.117 -0.116 0.000 1.033 177 I CA -0.035 61.117 61.300 -0.245 0.000 1.123 177 I CB 1.545 39.140 38.000 -0.674 0.000 1.237 177 I HN 0.452 nan 8.210 nan 0.000 0.460 178 Q N 2.933 122.698 119.800 -0.057 0.000 2.188 178 Q HA 0.264 4.618 4.340 0.022 0.000 0.212 178 Q C 1.188 177.174 176.000 -0.024 0.000 0.846 178 Q CA 0.136 55.943 55.803 0.007 0.000 0.989 178 Q CB 0.277 29.025 28.738 0.017 0.000 1.114 178 Q HN 0.529 nan 8.270 nan 0.000 0.488 179 N N -0.491 118.160 118.700 -0.082 0.000 2.236 179 N HA 0.066 4.819 4.740 0.022 0.000 0.196 179 N C -0.589 174.856 175.510 -0.107 0.000 1.114 179 N CA -0.152 52.824 53.050 -0.123 0.000 0.859 179 N CB 0.475 38.864 38.487 -0.164 0.000 0.982 179 N HN 0.096 nan 8.380 nan 0.000 0.493 180 F N 2.890 122.687 119.950 -0.254 0.000 2.389 180 F HA 0.207 4.747 4.527 0.022 0.000 0.337 180 F C -0.264 175.353 175.800 -0.305 0.000 1.112 180 F CA -0.078 57.751 58.000 -0.285 0.000 1.192 180 F CB 0.747 39.566 39.000 -0.301 0.000 1.185 180 F HN 0.077 nan 8.300 nan 0.000 0.552 181 Q N 4.409 123.352 119.800 -1.429 0.000 2.320 181 Q HA 0.395 4.748 4.340 0.022 0.000 0.272 181 Q C -1.945 173.335 176.000 -1.200 0.000 1.023 181 Q CA -0.869 54.257 55.803 -1.129 0.000 0.855 181 Q CB 1.431 29.891 28.738 -0.463 0.000 1.367 181 Q HN 0.508 nan 8.270 nan 0.000 0.406 182 F N 1.864 121.420 119.950 -0.657 0.000 2.459 182 F HA 0.376 4.918 4.527 0.025 0.000 0.346 182 F C -1.651 174.036 175.800 -0.189 0.000 1.128 182 F CA -1.501 56.300 58.000 -0.331 0.000 1.268 182 F CB 0.033 38.943 39.000 -0.150 0.000 1.161 182 F HN 0.460 nan 8.300 nan 0.000 0.583 183 P HA 0.058 nan 4.420 nan 0.000 0.271 183 P C -1.029 176.363 177.300 0.152 0.000 1.238 183 P CA -0.372 62.764 63.100 0.060 0.000 0.794 183 P CB 0.496 32.204 31.700 0.012 0.000 0.959 184 K N 1.718 122.174 120.400 0.093 0.000 2.159 184 K HA 0.353 4.687 4.320 0.022 0.000 0.266 184 K C -2.102 174.528 176.600 0.051 0.000 0.975 184 K CA -1.824 54.500 56.287 0.061 0.000 0.865 184 K CB 0.705 33.199 32.500 -0.011 0.000 1.087 184 K HN 0.432 nan 8.250 nan 0.000 0.446 185 P HA 0.085 nan 4.420 nan 0.000 0.272 185 P C -0.969 176.280 177.300 -0.086 0.000 1.223 185 P CA -0.043 62.807 63.100 -0.417 0.000 0.784 185 P CB 0.401 31.861 31.700 -0.400 0.000 0.923 186 F N -1.871 117.828 119.950 -0.418 0.000 2.824 186 F HA 0.548 5.088 4.527 0.023 0.000 0.330 186 F C -0.197 175.481 175.800 -0.203 0.000 1.175 186 F CA -1.661 56.188 58.000 -0.251 0.000 0.974 186 F CB 0.138 39.014 39.000 -0.207 0.000 1.430 186 F HN 0.078 nan 8.300 nan 0.000 0.507 187 E N 1.347 121.566 120.200 0.032 0.000 2.413 187 E HA 0.203 4.566 4.350 0.022 0.000 0.263 187 E C -1.095 175.393 176.600 -0.187 0.000 1.015 187 E CA -0.150 56.213 56.400 -0.061 0.000 0.916 187 E CB 1.461 31.181 29.700 0.033 0.000 0.947 187 E HN 0.571 nan 8.360 nan 0.000 0.440 188 L N 4.013 125.105 121.223 -0.217 0.000 2.295 188 L HA 0.222 4.576 4.340 0.022 0.000 0.285 188 L C 0.380 177.064 176.870 -0.309 0.000 1.035 188 L CA -0.077 54.571 54.840 -0.319 0.000 0.806 188 L CB 0.686 42.536 42.059 -0.349 0.000 1.214 188 L HN 0.454 nan 8.230 nan 0.000 0.426 189 N N 1.461 119.948 118.700 -0.356 0.000 2.387 189 N HA 0.130 4.883 4.740 0.022 0.000 0.259 189 N C -1.155 174.126 175.510 -0.382 0.000 1.369 189 N CA -0.383 52.495 53.050 -0.287 0.000 0.867 189 N CB 0.662 39.103 38.487 -0.077 0.000 1.341 189 N HN 0.529 nan 8.380 nan 0.000 0.495 190 T N 0.215 114.360 114.554 -0.681 0.000 2.971 190 T HA 0.607 4.970 4.350 0.022 0.000 0.304 190 T C -0.976 173.264 174.700 -0.767 0.000 1.038 190 T CA -0.361 61.452 62.100 -0.477 0.000 1.007 190 T CB 1.184 69.903 68.868 -0.250 0.000 1.055 190 T HN 0.012 nan 8.240 nan 0.000 0.451 191 F N -0.065 119.863 119.950 -0.037 0.000 2.654 191 F HA 0.515 5.056 4.527 0.024 0.000 0.334 191 F C 1.547 177.314 175.800 -0.054 0.000 1.078 191 F CA -1.399 56.576 58.000 -0.042 0.000 0.986 191 F CB 0.574 39.556 39.000 -0.030 0.000 1.362 191 F HN 0.296 nan 8.300 nan 0.000 0.498 192 V N 0.779 120.779 119.914 0.144 0.000 2.380 192 V HA -0.338 3.795 4.120 0.022 0.000 0.251 192 V C 1.995 178.083 176.094 -0.010 0.000 1.063 192 V CA 2.498 64.798 62.300 -0.001 0.000 1.055 192 V CB -1.127 30.654 31.823 -0.069 0.000 0.657 192 V HN 0.761 nan 8.190 nan 0.000 0.455 193 K N 0.376 120.802 120.400 0.043 0.000 2.152 193 K HA -0.196 4.138 4.320 0.022 0.000 0.206 193 K C 1.544 178.152 176.600 0.013 0.000 1.048 193 K CA 1.900 58.200 56.287 0.022 0.000 0.933 193 K CB -0.407 32.115 32.500 0.037 0.000 0.721 193 K HN 0.428 nan 8.250 nan 0.000 0.447 194 D N 0.788 121.205 120.400 0.028 0.000 2.317 194 D HA -0.004 4.650 4.640 0.022 0.000 0.211 194 D C 1.582 177.872 176.300 -0.018 0.000 0.966 194 D CA 0.795 54.801 54.000 0.010 0.000 0.876 194 D CB 0.210 41.020 40.800 0.017 0.000 0.927 194 D HN 0.261 nan 8.370 nan 0.000 0.519 195 L N 0.418 121.619 121.223 -0.036 0.000 2.585 195 L HA 0.170 4.524 4.340 0.022 0.000 0.226 195 L C 0.916 177.747 176.870 -0.066 0.000 1.113 195 L CA 0.005 54.811 54.840 -0.056 0.000 0.876 195 L CB 0.176 42.188 42.059 -0.078 0.000 1.072 195 L HN -0.154 nan 8.230 nan 0.000 0.468 196 L N 0.533 121.718 121.223 -0.064 0.000 2.453 196 L HA 0.226 4.579 4.340 0.022 0.000 0.261 196 L C -0.020 176.813 176.870 -0.060 0.000 1.179 196 L CA -0.320 54.478 54.840 -0.069 0.000 0.813 196 L CB 0.524 42.545 42.059 -0.062 0.000 1.110 196 L HN -0.014 nan 8.230 nan 0.000 0.466 197 L N 1.537 122.715 121.223 -0.076 0.000 2.400 197 L HA 0.484 4.838 4.340 0.022 0.000 0.264 197 L C -1.923 174.908 176.870 -0.064 0.000 1.061 197 L CA -1.857 52.933 54.840 -0.084 0.000 0.799 197 L CB 0.642 42.611 42.059 -0.150 0.000 1.240 197 L HN 0.442 nan 8.230 nan 0.000 0.461 198 P HA 0.048 nan 4.420 nan 0.000 0.272 198 P C -0.472 176.807 177.300 -0.035 0.000 1.230 198 P CA -0.320 62.760 63.100 -0.034 0.000 0.788 198 P CB 0.782 32.467 31.700 -0.025 0.000 0.949 199 D N 0.456 120.843 120.400 -0.021 0.000 2.158 199 D HA -0.157 4.496 4.640 0.022 0.000 0.197 199 D C 1.990 178.284 176.300 -0.010 0.000 0.995 199 D CA 1.972 55.962 54.000 -0.016 0.000 0.846 199 D CB -0.586 40.211 40.800 -0.005 0.000 0.941 199 D HN 0.458 nan 8.370 nan 0.000 0.456 200 S N 0.445 116.143 115.700 -0.004 0.000 2.407 200 S HA -0.214 4.269 4.470 0.022 0.000 0.235 200 S C 1.552 176.165 174.600 0.022 0.000 1.036 200 S CA 1.069 59.275 58.200 0.011 0.000 1.013 200 S CB -0.393 62.813 63.200 0.009 0.000 0.820 200 S HN 0.386 nan 8.310 nan 0.000 0.476 201 E N 0.593 120.792 120.200 -0.002 0.000 2.463 201 E HA 0.149 4.512 4.350 0.022 0.000 0.193 201 E C 0.868 177.470 176.600 0.003 0.000 1.041 201 E CA 0.421 56.829 56.400 0.013 0.000 0.879 201 E CB 0.700 30.371 29.700 -0.048 0.000 0.997 201 E HN 0.660 nan 8.360 nan 0.000 0.478 202 V N -3.303 116.578 119.914 -0.054 0.000 3.252 202 V HA 0.196 4.329 4.120 0.022 0.000 0.320 202 V C 1.209 177.184 176.094 -0.199 0.000 1.459 202 V CA -0.237 61.964 62.300 -0.165 0.000 1.095 202 V CB 0.260 32.025 31.823 -0.097 0.000 0.997 202 V HN -0.036 nan 8.190 nan 0.000 0.469 203 E N 1.943 122.101 120.200 -0.071 0.000 2.070 203 E HA -0.269 4.095 4.350 0.022 0.000 0.197 203 E C 1.895 178.492 176.600 -0.005 0.000 1.004 203 E CA 2.057 58.453 56.400 -0.006 0.000 0.805 203 E CB -0.420 29.316 29.700 0.060 0.000 0.744 203 E HN 0.982 nan 8.360 nan 0.000 0.451 204 H N 0.090 119.205 119.070 0.075 0.000 2.570 204 H HA -0.029 4.540 4.556 0.022 0.000 0.280 204 H C 1.283 176.665 175.328 0.090 0.000 1.038 204 H CA 0.606 56.698 56.048 0.073 0.000 1.186 204 H CB -0.174 29.628 29.762 0.065 0.000 1.339 204 H HN 0.220 nan 8.280 nan 0.000 0.615 205 L N 0.733 121.890 121.223 -0.110 0.000 2.766 205 L HA 0.210 4.563 4.340 0.022 0.000 0.242 205 L C 0.255 177.178 176.870 0.088 0.000 1.136 205 L CA -0.293 54.558 54.840 0.019 0.000 0.933 205 L CB 1.031 43.080 42.059 -0.017 0.000 1.241 205 L HN -0.039 nan 8.230 nan 0.000 0.522 206 V N 1.702 121.657 119.914 0.068 0.000 2.637 206 V HA 0.111 4.245 4.120 0.022 0.000 0.296 206 V C 0.181 176.340 176.094 0.109 0.000 1.046 206 V CA 0.316 62.673 62.300 0.095 0.000 1.066 206 V CB 1.538 33.400 31.823 0.066 0.000 0.968 206 V HN 0.087 nan 8.190 nan 0.000 0.483 207 I N 3.937 124.596 120.570 0.148 0.000 2.439 207 I HA 0.349 4.533 4.170 0.022 0.000 0.285 207 I C -0.579 175.596 176.117 0.097 0.000 1.021 207 I CA -0.448 60.912 61.300 0.099 0.000 1.091 207 I CB 1.693 39.727 38.000 0.057 0.000 1.242 207 I HN 0.552 nan 8.210 nan 0.000 0.439 208 D N 7.117 127.547 120.400 0.051 0.000 2.249 208 D HA 0.386 5.039 4.640 0.022 0.000 0.246 208 D C -0.220 176.094 176.300 0.023 0.000 1.114 208 D CA -0.276 53.750 54.000 0.044 0.000 0.854 208 D CB 1.829 42.648 40.800 0.032 0.000 1.132 208 D HN 0.222 nan 8.370 nan 0.000 0.461 209 R N 1.968 122.487 120.500 0.032 0.000 2.574 209 R HA 0.185 4.538 4.340 0.022 0.000 0.288 209 R C 0.647 176.957 176.300 0.017 0.000 1.004 209 R CA -0.652 55.457 56.100 0.015 0.000 0.895 209 R CB 1.974 32.285 30.300 0.018 0.000 1.191 209 R HN 0.232 nan 8.270 nan 0.000 0.444 210 K N 0.761 121.165 120.400 0.007 0.000 2.361 210 K HA -0.024 4.310 4.320 0.022 0.000 0.196 210 K C 0.498 177.101 176.600 0.005 0.000 1.039 210 K CA 0.688 56.979 56.287 0.006 0.000 1.001 210 K CB 0.404 32.906 32.500 0.002 0.000 0.795 210 K HN 0.530 nan 8.250 nan 0.000 0.495 211 D N 1.024 121.425 120.400 0.003 0.000 2.413 211 D HA -0.025 4.628 4.640 0.022 0.000 0.237 211 D C 0.287 176.592 176.300 0.008 0.000 1.171 211 D CA -0.358 53.643 54.000 0.002 0.000 0.839 211 D CB -0.587 40.212 40.800 -0.003 0.000 0.950 211 D HN -0.077 nan 8.370 nan 0.000 0.499 212 L N 0.688 121.920 121.223 0.014 0.000 2.319 212 L HA 0.312 4.665 4.340 0.022 0.000 0.280 212 L C -0.906 175.964 176.870 0.000 0.000 1.099 212 L CA -0.395 54.456 54.840 0.018 0.000 0.828 212 L CB 1.365 43.441 42.059 0.029 0.000 1.150 212 L HN -0.082 nan 8.230 nan 0.000 0.442 213 V N 6.685 126.593 119.914 -0.010 0.000 2.376 213 V HA 0.378 4.511 4.120 0.022 0.000 0.287 213 V C 0.117 176.190 176.094 -0.034 0.000 1.015 213 V CA -0.714 61.574 62.300 -0.019 0.000 0.834 213 V CB 1.362 33.174 31.823 -0.019 0.000 1.001 213 V HN 0.711 nan 8.190 nan 0.000 0.428 214 M N 4.044 123.624 119.600 -0.034 0.000 2.184 214 M HA 0.197 4.691 4.480 0.022 0.000 0.351 214 M C 1.345 177.618 176.300 -0.045 0.000 1.395 214 M CA 0.127 55.399 55.300 -0.046 0.000 1.117 214 M CB 0.940 33.517 32.600 -0.039 0.000 1.708 214 M HN 0.858 nan 8.290 nan 0.000 0.468 215 T N -0.125 114.395 114.554 -0.057 0.000 3.044 215 T HA 0.170 4.533 4.350 0.022 0.000 0.255 215 T C 0.715 175.388 174.700 -0.045 0.000 1.073 215 T CA 0.310 62.380 62.100 -0.049 0.000 1.125 215 T CB 0.396 69.230 68.868 -0.056 0.000 0.908 215 T HN 0.543 nan 8.240 nan 0.000 0.480 216 N N 0.809 119.477 118.700 -0.053 0.000 2.357 216 N HA 0.373 5.127 4.740 0.022 0.000 0.284 216 N C -1.291 174.192 175.510 -0.044 0.000 1.236 216 N CA -0.580 52.443 53.050 -0.045 0.000 0.774 216 N CB 2.417 40.875 38.487 -0.047 0.000 1.534 216 N HN 0.298 nan 8.380 nan 0.000 0.478 217 Q N 0.309 120.087 119.800 -0.036 0.000 2.215 217 Q HA 0.236 4.589 4.340 0.022 0.000 0.256 217 Q C -0.597 175.382 176.000 -0.034 0.000 0.972 217 Q CA -0.738 55.045 55.803 -0.034 0.000 0.889 217 Q CB 1.561 30.282 28.738 -0.027 0.000 1.281 217 Q HN 0.418 nan 8.270 nan 0.000 0.456 218 E N 1.873 122.053 120.200 -0.032 0.000 2.558 218 E HA -0.040 4.323 4.350 0.022 0.000 0.255 218 E C -0.598 175.982 176.600 -0.034 0.000 0.968 218 E CA 0.089 56.470 56.400 -0.031 0.000 0.939 218 E CB 0.098 29.782 29.700 -0.026 0.000 0.921 218 E HN 0.394 nan 8.360 nan 0.000 0.477 219 I N 1.196 121.742 120.570 -0.040 0.000 2.720 219 I HA 0.158 4.341 4.170 0.022 0.000 0.287 219 I C 0.658 176.744 176.117 -0.052 0.000 1.090 219 I CA -0.289 60.983 61.300 -0.047 0.000 1.384 219 I CB 1.097 39.063 38.000 -0.057 0.000 1.420 219 I HN 0.523 nan 8.210 nan 0.000 0.575 220 E N 2.152 122.321 120.200 -0.052 0.000 2.340 220 E HA 0.015 4.379 4.350 0.022 0.000 0.194 220 E C -0.138 176.420 176.600 -0.070 0.000 0.996 220 E CA 0.485 56.854 56.400 -0.051 0.000 0.869 220 E CB 0.364 30.040 29.700 -0.039 0.000 0.835 220 E HN 0.682 nan 8.360 nan 0.000 0.493 221 Q N 0.510 120.257 119.800 -0.088 0.000 2.309 221 Q HA 0.226 4.580 4.340 0.022 0.000 0.264 221 Q C -0.656 175.222 176.000 -0.203 0.000 1.008 221 Q CA -0.332 55.398 55.803 -0.122 0.000 0.853 221 Q CB 1.753 30.435 28.738 -0.093 0.000 1.314 221 Q HN -0.081 nan 8.270 nan 0.000 0.448 222 T N -0.259 114.097 114.554 -0.329 0.000 2.913 222 T HA 0.637 5.000 4.350 0.022 0.000 0.297 222 T C -0.066 174.290 174.700 -0.573 0.000 1.029 222 T CA -0.623 61.077 62.100 -0.666 0.000 1.104 222 T CB 0.843 68.941 68.868 -1.283 0.000 0.964 222 T HN 0.460 nan 8.240 nan 0.000 0.532 223 T N 2.615 116.856 114.554 -0.521 0.000 2.900 223 T HA 0.480 4.844 4.350 0.022 0.000 0.303 223 T C -2.473 172.255 174.700 0.047 0.000 1.142 223 T CA -1.327 60.672 62.100 -0.169 0.000 1.007 223 T CB 2.194 71.009 68.868 -0.089 0.000 1.156 223 T HN 0.382 nan 8.240 nan 0.000 0.490 224 P HA 0.296 nan 4.420 nan 0.000 0.243 224 P C -0.556 176.794 177.300 0.083 0.000 1.668 224 P CA -0.152 63.069 63.100 0.201 0.000 0.898 224 P CB -0.040 31.726 31.700 0.110 0.000 1.637 225 K N -1.213 119.224 120.400 0.061 0.000 2.395 225 K HA 0.489 4.822 4.320 0.022 0.000 0.245 225 K C -0.214 176.406 176.600 0.033 0.000 1.017 225 K CA -0.734 55.571 56.287 0.030 0.000 0.852 225 K CB 1.173 33.682 32.500 0.015 0.000 1.311 225 K HN -0.353 nan 8.250 nan 0.000 0.452 226 T N 1.818 116.385 114.554 0.022 0.000 2.723 226 T HA 0.238 4.601 4.350 0.022 0.000 0.297 226 T C -0.775 173.983 174.700 0.097 0.000 0.925 226 T CA -0.564 61.552 62.100 0.028 0.000 1.030 226 T CB -0.060 68.791 68.868 -0.028 0.000 0.905 226 T HN 0.329 nan 8.240 nan 0.000 0.502 227 V N 4.074 124.071 119.914 0.139 0.000 2.294 227 V HA 0.548 4.682 4.120 0.022 0.000 0.272 227 V C 0.348 176.520 176.094 0.130 0.000 1.027 227 V CA -1.267 61.098 62.300 0.110 0.000 0.823 227 V CB 0.650 32.496 31.823 0.038 0.000 1.030 227 V HN 0.715 nan 8.190 nan 0.000 0.457 228 R N 3.381 123.915 120.500 0.056 0.000 2.370 228 R HA 0.415 4.769 4.340 0.022 0.000 0.309 228 R C 0.374 176.567 176.300 -0.178 0.000 1.059 228 R CA -0.149 55.834 56.100 -0.195 0.000 0.981 228 R CB 0.810 30.988 30.300 -0.205 0.000 0.972 228 R HN 0.902 nan 8.270 nan 0.000 0.437 229 L N 2.868 123.944 121.223 -0.245 0.000 2.357 229 L HA 0.320 4.673 4.340 0.022 0.000 0.211 229 L C 1.152 177.924 176.870 -0.164 0.000 1.075 229 L CA 0.547 55.289 54.840 -0.163 0.000 0.830 229 L CB 0.472 42.448 42.059 -0.137 0.000 0.996 229 L HN 0.827 nan 8.230 nan 0.000 0.467 230 G N -0.989 107.676 108.800 -0.225 0.000 2.731 230 G HA2 0.603 4.577 3.960 0.022 0.000 0.309 230 G HA3 0.603 4.577 3.960 0.022 0.000 0.309 230 G C -1.809 172.985 174.900 -0.176 0.000 1.273 230 G CA -0.279 44.722 45.100 -0.165 0.000 0.798 230 G HN -0.142 nan 8.290 nan 0.000 0.509 231 I N -2.019 118.492 120.570 -0.099 0.000 3.298 231 I HA 0.744 4.927 4.170 0.022 0.000 0.315 231 I C -1.085 175.035 176.117 0.006 0.000 1.293 231 I CA -0.692 60.574 61.300 -0.057 0.000 0.926 231 I CB 2.460 40.427 38.000 -0.054 0.000 1.321 231 I HN 0.534 nan 8.210 nan 0.000 0.487 232 V N 1.027 120.960 119.914 0.032 0.000 3.258 232 V HA 0.721 4.854 4.120 0.022 0.000 0.299 232 V C 0.477 176.583 176.094 0.020 0.000 1.376 232 V CA 0.268 62.594 62.300 0.044 0.000 1.063 232 V CB 1.526 33.412 31.823 0.104 0.000 1.103 232 V HN 1.132 nan 8.190 nan 0.000 0.451 233 G N 2.191 110.994 108.800 0.004 0.000 2.684 233 G HA2 -0.322 3.652 3.960 0.022 0.000 0.332 233 G HA3 -0.322 3.652 3.960 0.022 0.000 0.332 233 G C 0.680 175.579 174.900 -0.001 0.000 1.306 233 G CA 1.131 46.229 45.100 -0.003 0.000 1.002 233 G HN 0.781 nan 8.290 nan 0.000 0.545 234 K N 1.885 122.285 120.400 0.001 0.000 2.426 234 K HA 0.324 4.657 4.320 0.022 0.000 0.193 234 K C 1.713 178.313 176.600 0.001 0.000 1.028 234 K CA 0.819 57.106 56.287 0.000 0.000 1.047 234 K CB 0.115 32.616 32.500 0.002 0.000 0.821 234 K HN 1.813 nan 8.250 nan 0.000 0.513 235 G N 1.511 110.313 108.800 0.004 0.000 2.147 235 G HA2 -0.238 3.736 3.960 0.022 0.000 0.244 235 G HA3 -0.238 3.736 3.960 0.022 0.000 0.244 235 G C 0.386 175.291 174.900 0.008 0.000 1.005 235 G CA 0.021 45.120 45.100 -0.002 0.000 0.713 235 G HN 0.489 nan 8.290 nan 0.000 0.515 236 G N -0.993 107.818 108.800 0.019 0.000 2.509 236 G HA2 0.544 4.517 3.960 0.022 0.000 0.269 236 G HA3 0.544 4.517 3.960 0.022 0.000 0.269 236 G C 0.220 175.146 174.900 0.044 0.000 1.416 236 G CA -0.404 44.712 45.100 0.027 0.000 1.052 236 G HN 0.545 nan 8.290 nan 0.000 0.542 237 Q N -0.623 119.207 119.800 0.050 0.000 2.311 237 Q HA 0.403 4.757 4.340 0.022 0.000 0.272 237 Q C 1.067 177.117 176.000 0.083 0.000 1.012 237 Q CA 1.219 57.062 55.803 0.068 0.000 0.891 237 Q CB 1.006 29.779 28.738 0.057 0.000 1.201 237 Q HN 1.106 nan 8.270 nan 0.000 0.391 238 G N 2.106 110.979 108.800 0.120 0.000 2.217 238 G HA2 -0.289 3.685 3.960 0.022 0.000 0.246 238 G HA3 -0.289 3.685 3.960 0.022 0.000 0.246 238 G C 0.142 175.189 174.900 0.245 0.000 0.990 238 G CA 0.271 45.468 45.100 0.162 0.000 0.627 238 G HN 0.723 nan 8.290 nan 0.000 0.522 239 E N -0.028 120.281 120.200 0.182 0.000 2.989 239 E HA 0.490 4.853 4.350 0.022 0.000 0.207 239 E C 0.297 176.972 176.600 0.125 0.000 0.989 239 E CA -0.611 55.914 56.400 0.208 0.000 1.186 239 E CB 0.501 30.252 29.700 0.086 0.000 1.141 239 E HN 0.440 nan 8.360 nan 0.000 0.454 240 R N 0.745 121.271 120.500 0.043 0.000 2.561 240 R HA 0.496 4.849 4.340 0.022 0.000 0.297 240 R C -0.999 174.997 176.300 -0.507 0.000 0.969 240 R CA -0.802 55.157 56.100 -0.234 0.000 0.879 240 R CB 1.744 31.887 30.300 -0.261 0.000 1.178 240 R HN 0.056 nan 8.270 nan 0.000 0.445 241 I N 3.049 123.250 120.570 -0.614 0.000 2.359 241 I HA 0.297 4.481 4.170 0.022 0.000 0.294 241 I C -0.730 174.909 176.117 -0.797 0.000 0.987 241 I CA -0.317 60.582 61.300 -0.668 0.000 1.225 241 I CB 0.750 38.491 38.000 -0.432 0.000 1.366 241 I HN 0.421 nan 8.210 nan 0.000 0.466 242 Y N 2.948 122.942 120.300 -0.509 0.000 2.509 242 Y HA 0.475 5.039 4.550 0.023 0.000 0.341 242 Y C 0.580 176.371 175.900 -0.181 0.000 1.038 242 Y CA -0.914 56.968 58.100 -0.364 0.000 1.089 242 Y CB 1.821 40.018 38.460 -0.439 0.000 1.241 242 Y HN 0.462 nan 8.280 nan 0.000 0.468 243 S N 0.437 116.192 115.700 0.093 0.000 2.531 243 S HA 0.035 4.519 4.470 0.022 0.000 0.279 243 S C 1.127 175.830 174.600 0.172 0.000 1.305 243 S CA -0.090 58.165 58.200 0.091 0.000 1.058 243 S CB 0.249 63.469 63.200 0.034 0.000 0.899 243 S HN 0.857 nan 8.310 nan 0.000 0.493 244 T N 2.928 117.573 114.554 0.151 0.000 3.098 244 T HA 0.045 4.408 4.350 0.022 0.000 0.266 244 T C 1.053 175.788 174.700 0.059 0.000 1.145 244 T CA 0.595 62.766 62.100 0.119 0.000 1.092 244 T CB -0.266 68.639 68.868 0.062 0.000 0.908 244 T HN 0.684 nan 8.240 nan 0.000 0.526 245 R N 0.865 121.372 120.500 0.011 0.000 2.568 245 R HA 0.463 4.816 4.340 0.022 0.000 0.288 245 R C 1.049 177.256 176.300 -0.155 0.000 1.077 245 R CA -0.242 55.802 56.100 -0.093 0.000 1.102 245 R CB 0.441 30.669 30.300 -0.120 0.000 1.278 245 R HN 0.525 nan 8.270 nan 0.000 0.560 246 G N -0.070 108.730 108.800 0.001 0.000 3.247 246 G HA2 0.405 4.378 3.960 0.022 0.000 0.199 246 G HA3 0.405 4.378 3.960 0.022 0.000 0.199 246 G C -1.108 173.903 174.900 0.185 0.000 1.172 246 G CA -0.432 44.694 45.100 0.044 0.000 0.844 246 G HN -0.068 nan 8.290 nan 0.000 0.619 247 I N 1.280 121.934 120.570 0.139 0.000 2.525 247 I HA 0.601 4.784 4.170 0.022 0.000 0.301 247 I C 0.897 177.049 176.117 0.058 0.000 0.992 247 I CA -1.344 60.016 61.300 0.099 0.000 1.162 247 I CB 1.213 39.248 38.000 0.058 0.000 1.332 247 I HN 0.561 nan 8.210 nan 0.000 0.458 248 A N 6.706 129.540 122.820 0.022 0.000 2.425 248 A HA 0.466 4.799 4.320 0.022 0.000 0.249 248 A C 0.421 177.971 177.584 -0.058 0.000 1.084 248 A CA -0.370 51.685 52.037 0.031 0.000 0.781 248 A CB -0.101 18.864 19.000 -0.059 0.000 1.019 248 A HN 0.642 nan 8.150 nan 0.000 0.490 249 I N -0.414 120.066 120.570 -0.150 0.000 3.138 249 I HA 0.255 4.439 4.170 0.022 0.000 0.288 249 I C 0.344 176.384 176.117 -0.128 0.000 1.148 249 I CA -0.518 60.627 61.300 -0.259 0.000 1.315 249 I CB -0.044 37.678 38.000 -0.463 0.000 1.426 249 I HN 0.516 nan 8.210 nan 0.000 0.615 250 T N 5.255 119.743 114.554 -0.109 0.000 2.759 250 T HA 0.195 4.559 4.350 0.022 0.000 0.273 250 T C 0.176 174.838 174.700 -0.062 0.000 0.938 250 T CA -0.438 61.620 62.100 -0.069 0.000 1.197 250 T CB -0.710 68.127 68.868 -0.052 0.000 0.887 250 T HN 0.211 nan 8.240 nan 0.000 0.540 251 L N 4.122 125.308 121.223 -0.062 0.000 2.554 251 L HA 0.092 4.446 4.340 0.022 0.000 0.293 251 L C 0.934 177.765 176.870 -0.065 0.000 1.252 251 L CA 0.776 55.574 54.840 -0.069 0.000 0.862 251 L CB -0.183 41.833 42.059 -0.071 0.000 1.113 251 L HN 0.850 nan 8.230 nan 0.000 0.510 252 S N 0.613 116.269 115.700 -0.074 0.000 2.569 252 S HA 0.794 5.278 4.470 0.022 0.000 0.280 252 S C 0.330 174.852 174.600 -0.129 0.000 1.111 252 S CA -0.302 57.848 58.200 -0.083 0.000 0.887 252 S CB 1.763 64.937 63.200 -0.043 0.000 1.095 252 S HN 0.642 nan 8.310 nan 0.000 0.476 253 A N 0.420 123.089 122.820 -0.252 0.000 1.943 253 A HA 0.261 4.595 4.320 0.022 0.000 0.213 253 A C 0.522 177.844 177.584 -0.437 0.000 1.181 253 A CA 0.591 52.353 52.037 -0.458 0.000 0.653 253 A CB -0.546 17.949 19.000 -0.842 0.000 0.833 253 A HN 0.813 nan 8.150 nan 0.000 0.451 254 Y N 0.049 120.358 120.300 0.016 0.000 2.696 254 Y HA 0.434 4.998 4.550 0.022 0.000 0.260 254 Y C 1.221 177.131 175.900 0.017 0.000 1.165 254 Y CA -0.981 57.127 58.100 0.014 0.000 1.189 254 Y CB -0.369 38.096 38.460 0.007 0.000 1.180 254 Y HN 0.215 nan 8.280 nan 0.000 0.538 255 G N -0.226 108.642 108.800 0.114 0.000 2.476 255 G HA2 0.518 4.491 3.960 0.022 0.000 0.286 255 G HA3 0.518 4.491 3.960 0.022 0.000 0.286 255 G C 0.212 175.161 174.900 0.081 0.000 1.177 255 G CA -0.053 45.099 45.100 0.087 0.000 0.870 255 G HN 0.350 nan 8.290 nan 0.000 0.528 256 G N -1.887 106.953 108.800 0.067 0.000 2.932 256 G HA2 0.887 4.861 3.960 0.022 0.000 0.283 256 G HA3 0.887 4.861 3.960 0.022 0.000 0.283 256 G C 0.047 174.977 174.900 0.050 0.000 1.336 256 G CA -0.057 45.075 45.100 0.055 0.000 1.056 256 G HN 1.904 nan 8.290 nan 0.000 0.522 257 G N -1.877 106.942 108.800 0.031 0.000 2.343 257 G HA2 0.005 3.979 3.960 0.022 0.000 0.465 257 G HA3 0.005 3.979 3.960 0.022 0.000 0.465 257 G C 0.627 175.509 174.900 -0.030 0.000 1.282 257 G CA -0.201 44.911 45.100 0.019 0.000 0.996 257 G HN 0.707 nan 8.290 nan 0.000 0.521 258 I N -0.555 119.951 120.570 -0.108 0.000 2.353 258 I HA 0.096 4.280 4.170 0.022 0.000 0.248 258 I C 0.779 176.657 176.117 -0.399 0.000 1.119 258 I CA 1.286 62.393 61.300 -0.322 0.000 1.417 258 I CB -0.188 37.501 38.000 -0.519 0.000 1.078 258 I HN 0.188 nan 8.210 nan 0.000 0.421 259 F N 1.013 120.981 119.950 0.029 0.000 2.334 259 F HA 0.479 5.019 4.527 0.022 0.000 0.343 259 F C 1.244 177.064 175.800 0.034 0.000 1.136 259 F CA -0.604 57.419 58.000 0.038 0.000 1.237 259 F CB 0.257 39.272 39.000 0.026 0.000 1.525 259 F HN -0.139 nan 8.300 nan 0.000 0.528 260 A N 2.414 125.322 122.820 0.147 0.000 1.849 260 A HA -0.190 4.144 4.320 0.022 0.000 0.217 260 A C 2.096 179.724 177.584 0.073 0.000 1.202 260 A CA 1.811 53.911 52.037 0.105 0.000 0.629 260 A CB -0.155 18.902 19.000 0.094 0.000 0.834 260 A HN 0.613 nan 8.150 nan 0.000 0.447 261 K N -1.775 118.637 120.400 0.020 0.000 2.365 261 K HA 0.043 4.377 4.320 0.022 0.000 0.195 261 K C 1.974 178.506 176.600 -0.114 0.000 1.079 261 K CA 0.979 57.232 56.287 -0.057 0.000 0.979 261 K CB 0.124 32.578 32.500 -0.077 0.000 0.929 261 K HN 0.642 nan 8.250 nan 0.000 0.523 262 T N -1.578 112.886 114.554 -0.151 0.000 3.035 262 T HA 0.230 4.593 4.350 0.022 0.000 0.259 262 T C 1.003 175.761 174.700 0.097 0.000 1.078 262 T CA 0.422 62.468 62.100 -0.090 0.000 1.132 262 T CB 0.070 68.857 68.868 -0.136 0.000 0.900 262 T HN 0.294 nan 8.240 nan 0.000 0.480 263 G N -0.349 108.516 108.800 0.108 0.000 2.707 263 G HA2 0.344 4.318 3.960 0.022 0.000 0.686 263 G HA3 0.344 4.318 3.960 0.022 0.000 0.686 263 G C -0.172 174.702 174.900 -0.043 0.000 1.315 263 G CA -0.584 44.559 45.100 0.070 0.000 0.832 263 G HN 1.003 nan 8.290 nan 0.000 0.573 264 G N -0.929 107.580 108.800 -0.485 0.000 2.420 264 G HA2 0.772 4.746 3.960 0.022 0.000 0.331 264 G HA3 0.772 4.746 3.960 0.022 0.000 0.331 264 G C -1.286 173.099 174.900 -0.858 0.000 1.168 264 G CA -0.646 43.890 45.100 -0.939 0.000 0.936 264 G HN 0.808 nan 8.290 nan 0.000 0.479 265 Y N 0.101 120.224 120.300 -0.296 0.000 2.477 265 Y HA 0.397 4.961 4.550 0.023 0.000 0.347 265 Y C -0.192 175.632 175.900 -0.128 0.000 0.981 265 Y CA -1.057 56.957 58.100 -0.144 0.000 1.033 265 Y CB 2.531 40.954 38.460 -0.063 0.000 1.245 265 Y HN 0.442 nan 8.280 nan 0.000 0.455 266 L N 4.409 125.633 121.223 0.002 0.000 2.356 266 L HA 0.454 4.808 4.340 0.022 0.000 0.282 266 L C -1.076 175.818 176.870 0.041 0.000 1.132 266 L CA -0.269 54.569 54.840 -0.002 0.000 0.923 266 L CB -0.479 41.559 42.059 -0.035 0.000 1.278 266 L HN 0.416 nan 8.230 nan 0.000 0.436 267 V N 5.782 125.724 119.914 0.046 0.000 2.294 267 V HA 0.395 4.529 4.120 0.022 0.000 0.272 267 V C 0.138 176.245 176.094 0.021 0.000 1.027 267 V CA -0.757 61.564 62.300 0.036 0.000 0.823 267 V CB 0.543 32.387 31.823 0.035 0.000 1.030 267 V HN 0.848 nan 8.190 nan 0.000 0.457 268 N N 4.146 122.854 118.700 0.013 0.000 2.780 268 N HA -0.182 4.572 4.740 0.022 0.000 0.247 268 N C 1.095 176.610 175.510 0.010 0.000 1.076 268 N CA 1.031 54.086 53.050 0.009 0.000 0.688 268 N CB -1.110 37.382 38.487 0.008 0.000 0.957 268 N HN 1.425 nan 8.380 nan 0.000 0.551 269 G N -0.943 107.861 108.800 0.008 0.000 2.162 269 G HA2 -0.349 3.624 3.960 0.022 0.000 0.260 269 G HA3 -0.349 3.624 3.960 0.022 0.000 0.260 269 G C -0.012 174.897 174.900 0.015 0.000 0.976 269 G CA 1.176 46.281 45.100 0.008 0.000 0.655 269 G HN 0.556 nan 8.290 nan 0.000 0.533 270 K N 0.159 120.572 120.400 0.021 0.000 2.435 270 K HA 0.611 4.944 4.320 0.022 0.000 0.251 270 K C -0.311 176.314 176.600 0.041 0.000 0.954 270 K CA -0.246 56.062 56.287 0.035 0.000 0.820 270 K CB 1.801 34.323 32.500 0.037 0.000 1.292 270 K HN 0.213 nan 8.250 nan 0.000 0.436 271 T N 0.060 114.655 114.554 0.067 0.000 2.743 271 T HA 0.494 4.857 4.350 0.022 0.000 0.292 271 T C -0.219 174.574 174.700 0.155 0.000 0.972 271 T CA -0.958 61.184 62.100 0.070 0.000 0.967 271 T CB 0.423 69.353 68.868 0.104 0.000 0.926 271 T HN 0.721 nan 8.240 nan 0.000 0.459 272 R N 1.581 122.147 120.500 0.110 0.000 2.855 272 R HA 0.660 5.014 4.340 0.022 0.000 0.266 272 R C -0.847 175.570 176.300 0.195 0.000 1.034 272 R CA -1.275 54.934 56.100 0.182 0.000 0.944 272 R CB 1.619 31.990 30.300 0.118 0.000 1.219 272 R HN 0.337 nan 8.270 nan 0.000 0.474 273 K N 0.628 121.183 120.400 0.259 0.000 2.362 273 K HA 0.383 4.717 4.320 0.022 0.000 0.245 273 K C -0.064 176.644 176.600 0.181 0.000 1.040 273 K CA -0.724 55.720 56.287 0.261 0.000 0.961 273 K CB 0.505 33.176 32.500 0.286 0.000 1.252 273 K HN 0.349 nan 8.250 nan 0.000 0.503 274 L N 0.917 122.209 121.223 0.115 0.000 2.379 274 L HA 0.208 4.561 4.340 0.022 0.000 0.269 274 L C 0.681 177.655 176.870 0.172 0.000 1.084 274 L CA -0.672 54.196 54.840 0.046 0.000 0.802 274 L CB 0.863 42.867 42.059 -0.092 0.000 1.175 274 L HN 0.535 nan 8.230 nan 0.000 0.448 275 H N 3.122 122.240 119.070 0.080 0.000 2.505 275 H HA 0.177 4.747 4.556 0.022 0.000 0.355 275 H C -2.046 173.400 175.328 0.195 0.000 1.179 275 H CA -1.719 54.426 56.048 0.162 0.000 1.343 275 H CB 2.162 31.972 29.762 0.080 0.000 1.501 275 H HN 0.295 nan 8.280 nan 0.000 0.569 276 P HA -0.113 nan 4.420 nan 0.000 0.220 276 P C 1.418 178.847 177.300 0.214 0.000 1.148 276 P CA 1.028 64.277 63.100 0.249 0.000 0.803 276 P CB 0.242 32.045 31.700 0.171 0.000 0.782 277 R N 0.731 121.466 120.500 0.392 0.000 2.115 277 R HA -0.094 4.260 4.340 0.022 0.000 0.230 277 R C 1.860 178.179 176.300 0.032 0.000 1.111 277 R CA 1.658 57.879 56.100 0.202 0.000 0.976 277 R CB -1.088 29.330 30.300 0.198 0.000 0.870 277 R HN 0.190 nan 8.270 nan 0.000 0.445 278 E N -0.919 119.314 120.200 0.056 0.000 2.047 278 E HA -0.162 4.201 4.350 0.022 0.000 0.191 278 E C 2.148 178.653 176.600 -0.159 0.000 0.987 278 E CA 1.453 57.819 56.400 -0.056 0.000 0.799 278 E CB -0.220 29.455 29.700 -0.041 0.000 0.752 278 E HN 0.293 nan 8.360 nan 0.000 0.449 279 C N 0.841 120.033 119.300 -0.180 0.000 2.413 279 C HA -0.181 4.292 4.460 0.022 0.000 0.276 279 C C 2.897 177.487 174.990 -0.666 0.000 1.248 279 C CA 0.964 59.780 59.018 -0.336 0.000 1.742 279 C CB -1.021 26.576 27.740 -0.240 0.000 2.017 279 C HN 0.541 nan 8.230 nan 0.000 0.481 280 A N 0.633 122.895 122.820 -0.930 0.000 1.851 280 A HA -0.230 4.103 4.320 0.022 0.000 0.216 280 A C 2.187 179.535 177.584 -0.394 0.000 1.195 280 A CA 1.805 53.174 52.037 -1.113 0.000 0.622 280 A CB -0.672 17.987 19.000 -0.570 0.000 0.831 280 A HN 0.659 nan 8.150 nan 0.000 0.444 281 R N -0.984 119.387 120.500 -0.215 0.000 2.139 281 R HA -0.111 4.243 4.340 0.022 0.000 0.243 281 R C 1.779 178.013 176.300 -0.109 0.000 1.145 281 R CA 1.422 57.459 56.100 -0.104 0.000 0.976 281 R CB -0.545 29.707 30.300 -0.081 0.000 0.866 281 R HN 0.371 nan 8.270 nan 0.000 0.449 282 V N 0.482 120.299 119.914 -0.161 0.000 3.217 282 V HA -0.096 4.037 4.120 0.022 0.000 0.264 282 V C 1.638 177.675 176.094 -0.095 0.000 1.135 282 V CA 1.076 63.297 62.300 -0.132 0.000 1.142 282 V CB -0.015 31.714 31.823 -0.158 0.000 0.754 282 V HN 0.304 nan 8.190 nan 0.000 0.484 283 M N -1.078 118.467 119.600 -0.091 0.000 2.382 283 M HA 0.326 4.820 4.480 0.022 0.000 0.247 283 M C 1.720 178.066 176.300 0.077 0.000 1.104 283 M CA 0.997 56.312 55.300 0.025 0.000 1.030 283 M CB 0.167 32.823 32.600 0.094 0.000 1.424 283 M HN 0.427 nan 8.290 nan 0.000 0.486 284 G N -0.359 108.462 108.800 0.035 0.000 2.195 284 G HA2 -0.249 3.725 3.960 0.022 0.000 0.224 284 G HA3 -0.249 3.725 3.960 0.022 0.000 0.224 284 G C -0.134 174.751 174.900 -0.025 0.000 0.990 284 G CA -0.447 44.645 45.100 -0.012 0.000 0.639 284 G HN 0.375 nan 8.290 nan 0.000 0.514 285 Y N 2.824 123.068 120.300 -0.094 0.000 2.597 285 Y HA 0.375 4.940 4.550 0.024 0.000 0.336 285 Y C -1.103 174.792 175.900 -0.008 0.000 1.216 285 Y CA -0.845 57.216 58.100 -0.064 0.000 1.463 285 Y CB 0.329 38.733 38.460 -0.092 0.000 1.303 285 Y HN 0.082 nan 8.280 nan 0.000 0.576 286 P HA 0.046 nan 4.420 nan 0.000 0.278 286 P C -0.368 177.038 177.300 0.176 0.000 1.238 286 P CA -0.333 62.843 63.100 0.127 0.000 0.794 286 P CB 1.169 32.934 31.700 0.108 0.000 0.955 287 D N 0.697 121.166 120.400 0.116 0.000 2.411 287 D HA -0.084 4.570 4.640 0.022 0.000 0.226 287 D C 1.230 177.599 176.300 0.115 0.000 0.988 287 D CA 1.230 55.295 54.000 0.109 0.000 0.938 287 D CB -0.292 40.546 40.800 0.063 0.000 0.883 287 D HN 0.292 nan 8.370 nan 0.000 0.525 288 S N -0.873 114.903 115.700 0.126 0.000 2.548 288 S HA -0.028 4.455 4.470 0.022 0.000 0.215 288 S C 0.548 175.205 174.600 0.095 0.000 0.976 288 S CA -0.540 57.715 58.200 0.090 0.000 0.908 288 S CB 0.019 63.262 63.200 0.072 0.000 0.781 288 S HN 0.313 nan 8.310 nan 0.000 0.519 289 Y N 4.248 124.592 120.300 0.073 0.000 2.584 289 Y HA 0.192 4.754 4.550 0.021 0.000 0.351 289 Y C 0.174 176.109 175.900 0.059 0.000 1.030 289 Y CA -0.582 57.562 58.100 0.073 0.000 1.332 289 Y CB 0.019 38.617 38.460 0.229 0.000 1.148 289 Y HN -0.062 nan 8.280 nan 0.000 0.528 290 K N 6.108 126.309 120.400 -0.332 0.000 2.383 290 K HA 0.240 4.574 4.320 0.022 0.000 0.286 290 K C -0.438 176.050 176.600 -0.187 0.000 1.051 290 K CA -0.349 55.822 56.287 -0.194 0.000 0.974 290 K CB 0.607 32.984 32.500 -0.205 0.000 0.968 290 K HN 0.465 nan 8.250 nan 0.000 0.475 291 V N 0.716 120.651 119.914 0.034 0.000 3.036 291 V HA 0.111 4.244 4.120 0.022 0.000 0.308 291 V C 0.662 176.786 176.094 0.049 0.000 1.070 291 V CA -0.978 61.388 62.300 0.110 0.000 1.056 291 V CB 1.023 32.993 31.823 0.244 0.000 1.084 291 V HN 0.712 nan 8.190 nan 0.000 0.471 292 H N 2.857 121.915 119.070 -0.020 0.000 2.886 292 H HA 0.160 4.729 4.556 0.022 0.000 0.329 292 H C -1.783 173.529 175.328 -0.026 0.000 1.044 292 H CA -1.293 54.742 56.048 -0.022 0.000 1.456 292 H CB 1.728 31.475 29.762 -0.025 0.000 1.464 292 H HN 0.440 nan 8.280 nan 0.000 0.573 293 P HA -0.156 nan 4.420 nan 0.000 0.217 293 P C 0.226 177.558 177.300 0.053 0.000 1.148 293 P CA 1.183 64.240 63.100 -0.072 0.000 0.834 293 P CB 0.246 31.843 31.700 -0.173 0.000 0.783 294 S N -0.919 114.949 115.700 0.279 0.000 2.399 294 S HA 0.145 4.628 4.470 0.022 0.000 0.301 294 S C 1.446 176.012 174.600 -0.056 0.000 1.093 294 S CA -0.086 58.175 58.200 0.101 0.000 1.077 294 S CB -0.323 62.924 63.200 0.079 0.000 0.980 294 S HN 0.227 nan 8.310 nan 0.000 0.494 295 T N 2.002 116.457 114.554 -0.165 0.000 2.946 295 T HA -0.141 4.222 4.350 0.022 0.000 0.271 295 T C 1.737 176.083 174.700 -0.589 0.000 1.104 295 T CA 1.600 63.481 62.100 -0.365 0.000 1.114 295 T CB -0.559 68.070 68.868 -0.398 0.000 0.867 295 T HN 0.680 nan 8.240 nan 0.000 0.513 296 S N -0.106 115.369 115.700 -0.374 0.000 2.496 296 S HA 0.063 4.547 4.470 0.022 0.000 0.224 296 S C 2.057 176.520 174.600 -0.229 0.000 0.996 296 S CA -0.185 57.827 58.200 -0.312 0.000 0.927 296 S CB -0.185 62.909 63.200 -0.176 0.000 0.774 296 S HN 0.367 nan 8.310 nan 0.000 0.524 297 Q N 1.633 121.266 119.800 -0.278 0.000 2.061 297 Q HA 0.275 4.629 4.340 0.022 0.000 0.195 297 Q C 2.633 178.515 176.000 -0.196 0.000 0.967 297 Q CA 1.476 57.081 55.803 -0.329 0.000 0.829 297 Q CB -1.071 27.287 28.738 -0.633 0.000 0.900 297 Q HN 0.638 nan 8.270 nan 0.000 0.450 298 A N 0.739 123.476 122.820 -0.137 0.000 1.958 298 A HA -0.239 4.094 4.320 0.022 0.000 0.221 298 A C 1.895 179.603 177.584 0.205 0.000 1.178 298 A CA 1.622 53.650 52.037 -0.015 0.000 0.642 298 A CB -0.789 18.272 19.000 0.101 0.000 0.816 298 A HN 0.310 nan 8.150 nan 0.000 0.453 299 Y N -0.301 120.005 120.300 0.011 0.000 2.133 299 Y HA -0.122 4.441 4.550 0.022 0.000 0.287 299 Y C 2.388 178.266 175.900 -0.037 0.000 1.134 299 Y CA 1.187 59.304 58.100 0.030 0.000 1.133 299 Y CB -1.005 37.460 38.460 0.008 0.000 0.987 299 Y HN 0.410 nan 8.280 nan 0.000 0.502 300 K N 0.464 120.911 120.400 0.079 0.000 2.103 300 K HA -0.235 4.099 4.320 0.022 0.000 0.207 300 K C 1.889 178.425 176.600 -0.107 0.000 1.048 300 K CA 1.689 57.932 56.287 -0.073 0.000 0.930 300 K CB -0.039 32.419 32.500 -0.070 0.000 0.716 300 K HN 0.434 nan 8.250 nan 0.000 0.444 301 Q N -0.420 119.318 119.800 -0.102 0.000 1.941 301 Q HA -0.115 4.238 4.340 0.022 0.000 0.201 301 Q C 1.926 177.849 176.000 -0.129 0.000 0.982 301 Q CA 1.695 57.403 55.803 -0.157 0.000 0.839 301 Q CB -0.194 28.373 28.738 -0.286 0.000 0.904 301 Q HN 0.240 nan 8.270 nan 0.000 0.427 302 F N 0.037 119.943 119.950 -0.074 0.000 2.449 302 F HA -0.089 4.451 4.527 0.021 0.000 0.299 302 F C 1.957 177.700 175.800 -0.095 0.000 1.092 302 F CA 1.236 59.166 58.000 -0.117 0.000 1.446 302 F CB -0.450 38.477 39.000 -0.123 0.000 1.084 302 F HN 0.156 nan 8.300 nan 0.000 0.567 303 G N -1.648 107.188 108.800 0.060 0.000 2.887 303 G HA2 -0.093 3.880 3.960 0.022 0.000 0.211 303 G HA3 -0.093 3.880 3.960 0.022 0.000 0.211 303 G C 1.334 176.188 174.900 -0.076 0.000 1.152 303 G CA 0.055 45.138 45.100 -0.028 0.000 0.769 303 G HN 0.161 nan 8.290 nan 0.000 0.541 304 N N -0.064 118.591 118.700 -0.075 0.000 2.205 304 N HA 0.211 4.965 4.740 0.022 0.000 0.201 304 N C 0.969 176.467 175.510 -0.020 0.000 1.128 304 N CA -0.093 52.911 53.050 -0.077 0.000 0.867 304 N CB 0.620 39.056 38.487 -0.086 0.000 0.996 304 N HN 0.133 nan 8.380 nan 0.000 0.503 305 S N -0.998 114.714 115.700 0.021 0.000 2.598 305 S HA 0.445 4.928 4.470 0.022 0.000 0.267 305 S C -0.172 174.452 174.600 0.040 0.000 1.189 305 S CA -0.372 57.871 58.200 0.072 0.000 1.010 305 S CB 0.696 63.992 63.200 0.160 0.000 1.084 305 S HN -0.131 nan 8.310 nan 0.000 0.541 306 V N 1.059 121.015 119.914 0.071 0.000 2.769 306 V HA 0.485 4.619 4.120 0.022 0.000 0.312 306 V C -0.854 175.250 176.094 0.018 0.000 1.061 306 V CA -0.652 61.625 62.300 -0.040 0.000 0.931 306 V CB 2.111 33.797 31.823 -0.228 0.000 1.010 306 V HN 0.609 nan 8.190 nan 0.000 0.433 307 V N 6.921 126.833 119.914 -0.002 0.000 2.356 307 V HA 0.133 4.266 4.120 0.022 0.000 0.258 307 V C 1.385 177.444 176.094 -0.058 0.000 1.065 307 V CA -0.179 62.128 62.300 0.012 0.000 0.935 307 V CB 0.523 32.379 31.823 0.056 0.000 1.061 307 V HN 0.709 nan 8.190 nan 0.000 0.484 308 I N 4.187 124.674 120.570 -0.138 0.000 2.087 308 I HA -0.250 3.934 4.170 0.022 0.000 0.240 308 I C 2.214 178.253 176.117 -0.130 0.000 1.054 308 I CA 1.753 62.930 61.300 -0.205 0.000 1.311 308 I CB -1.277 36.527 38.000 -0.328 0.000 1.024 308 I HN 0.593 nan 8.210 nan 0.000 0.402 309 N N 0.837 119.486 118.700 -0.085 0.000 2.069 309 N HA -0.175 4.579 4.740 0.022 0.000 0.196 309 N C 1.932 177.432 175.510 -0.017 0.000 1.024 309 N CA 1.447 54.459 53.050 -0.064 0.000 0.869 309 N CB -0.918 37.609 38.487 0.067 0.000 1.035 309 N HN 0.234 nan 8.380 nan 0.000 0.434 310 V N 0.505 120.436 119.914 0.028 0.000 2.343 310 V HA -0.170 3.963 4.120 0.022 0.000 0.247 310 V C 2.173 178.225 176.094 -0.070 0.000 1.051 310 V CA 1.153 63.408 62.300 -0.073 0.000 1.036 310 V CB -0.533 31.138 31.823 -0.253 0.000 0.654 310 V HN 0.193 nan 8.190 nan 0.000 0.451 311 L N -0.412 120.790 121.223 -0.034 0.000 2.083 311 L HA -0.202 4.152 4.340 0.022 0.000 0.209 311 L C 2.530 179.462 176.870 0.103 0.000 1.083 311 L CA 1.823 56.697 54.840 0.055 0.000 0.752 311 L CB -0.865 41.131 42.059 -0.105 0.000 0.899 311 L HN 0.379 nan 8.230 nan 0.000 0.433 312 Q N -2.184 117.601 119.800 -0.025 0.000 2.119 312 Q HA -0.205 4.149 4.340 0.022 0.000 0.201 312 Q C 2.206 178.177 176.000 -0.049 0.000 0.972 312 Q CA 1.610 57.370 55.803 -0.072 0.000 0.847 312 Q CB -0.180 28.424 28.738 -0.224 0.000 0.903 312 Q HN 0.468 nan 8.270 nan 0.000 0.433 313 Y N 0.483 120.797 120.300 0.022 0.000 2.163 313 Y HA -0.163 4.401 4.550 0.023 0.000 0.288 313 Y C 2.100 178.036 175.900 0.060 0.000 1.136 313 Y CA 0.884 58.996 58.100 0.020 0.000 1.147 313 Y CB -0.248 38.195 38.460 -0.028 0.000 0.987 313 Y HN 0.070 nan 8.280 nan 0.000 0.509 314 I N -0.466 120.219 120.570 0.191 0.000 2.286 314 I HA -0.319 3.865 4.170 0.022 0.000 0.248 314 I C 2.540 178.721 176.117 0.107 0.000 1.115 314 I CA 1.205 62.598 61.300 0.155 0.000 1.392 314 I CB -0.768 37.335 38.000 0.172 0.000 1.065 314 I HN 0.198 nan 8.210 nan 0.000 0.418 315 A N 0.493 123.397 122.820 0.140 0.000 1.873 315 A HA -0.270 4.064 4.320 0.022 0.000 0.215 315 A C 2.313 179.956 177.584 0.098 0.000 1.186 315 A CA 1.378 53.465 52.037 0.083 0.000 0.616 315 A CB -1.104 18.003 19.000 0.178 0.000 0.823 315 A HN 0.470 nan 8.150 nan 0.000 0.442 316 Y N 1.547 121.872 120.300 0.041 0.000 2.069 316 Y HA -0.314 4.256 4.550 0.033 0.000 0.278 316 Y C 1.912 177.843 175.900 0.052 0.000 1.175 316 Y CA 2.450 60.574 58.100 0.040 0.000 1.134 316 Y CB -0.430 38.053 38.460 0.039 0.000 0.965 316 Y HN 0.359 nan 8.280 nan 0.000 0.498 317 N N 0.283 119.139 118.700 0.260 0.000 2.588 317 N HA -0.144 4.609 4.740 0.022 0.000 0.190 317 N C 1.376 176.984 175.510 0.163 0.000 1.094 317 N CA 1.407 54.560 53.050 0.172 0.000 0.921 317 N CB -0.278 38.288 38.487 0.131 0.000 0.959 317 N HN 0.533 nan 8.380 nan 0.000 0.448 318 I N -1.490 119.136 120.570 0.093 0.000 3.081 318 I HA 0.068 4.251 4.170 0.022 0.000 0.274 318 I C 2.214 178.354 176.117 0.038 0.000 1.178 318 I CA 0.253 61.609 61.300 0.093 0.000 1.460 318 I CB -0.179 37.761 38.000 -0.100 0.000 1.137 318 I HN 0.083 nan 8.210 nan 0.000 0.443 319 G N 0.586 109.344 108.800 -0.071 0.000 2.453 319 G HA2 -0.238 3.735 3.960 0.022 0.000 0.215 319 G HA3 -0.238 3.735 3.960 0.022 0.000 0.215 319 G C 1.669 176.503 174.900 -0.110 0.000 1.201 319 G CA 1.010 46.041 45.100 -0.114 0.000 0.784 319 G HN 0.299 nan 8.290 nan 0.000 0.545 320 S N 0.802 116.393 115.700 -0.183 0.000 2.404 320 S HA -0.224 4.259 4.470 0.022 0.000 0.230 320 S C 2.661 177.242 174.600 -0.031 0.000 1.046 320 S CA 1.863 59.996 58.200 -0.111 0.000 1.135 320 S CB -0.726 62.418 63.200 -0.093 0.000 1.056 320 S HN 0.371 nan 8.310 nan 0.000 0.426 321 S N 1.084 116.773 115.700 -0.018 0.000 2.402 321 S HA -0.036 4.447 4.470 0.022 0.000 0.233 321 S C 1.646 176.204 174.600 -0.070 0.000 1.030 321 S CA 0.961 59.124 58.200 -0.061 0.000 1.003 321 S CB -0.363 62.774 63.200 -0.105 0.000 0.813 321 S HN 0.328 nan 8.310 nan 0.000 0.477 322 L N 0.620 121.826 121.223 -0.029 0.000 2.492 322 L HA 0.109 4.463 4.340 0.022 0.000 0.223 322 L C 1.498 178.361 176.870 -0.011 0.000 1.132 322 L CA 0.637 55.464 54.840 -0.022 0.000 0.850 322 L CB -0.263 41.817 42.059 0.036 0.000 0.966 322 L HN 0.320 nan 8.230 nan 0.000 0.454 323 N N -0.875 117.829 118.700 0.007 0.000 2.280 323 N HA 0.012 4.766 4.740 0.022 0.000 0.192 323 N C -0.099 175.439 175.510 0.047 0.000 1.109 323 N CA -0.175 52.879 53.050 0.008 0.000 0.855 323 N CB 0.519 39.001 38.487 -0.008 0.000 0.974 323 N HN 0.056 nan 8.380 nan 0.000 0.482 324 F N 2.271 122.165 119.950 -0.093 0.000 2.359 324 F HA 0.327 4.865 4.527 0.018 0.000 0.355 324 F C -0.494 175.243 175.800 -0.105 0.000 1.132 324 F CA -0.521 57.425 58.000 -0.090 0.000 1.246 324 F CB 0.166 39.118 39.000 -0.081 0.000 1.569 324 F HN -0.369 nan 8.300 nan 0.000 0.561 325 K N 6.426 126.628 120.400 -0.329 0.000 2.579 325 K HA 0.337 4.671 4.320 0.022 0.000 0.225 325 K C -2.431 173.889 176.600 -0.466 0.000 0.992 325 K CA -1.565 54.526 56.287 -0.327 0.000 1.018 325 K CB 1.160 33.532 32.500 -0.215 0.000 1.249 325 K HN 0.375 nan 8.250 nan 0.000 0.489 326 P HA 0.257 nan 4.420 nan 0.000 0.285 326 P C -0.566 176.555 177.300 -0.299 0.000 1.269 326 P CA -0.527 62.297 63.100 -0.459 0.000 0.844 326 P CB 0.821 32.217 31.700 -0.506 0.000 1.094 327 Y N 0.000 120.217 120.300 -0.138 0.000 2.660 327 Y HA 0.000 4.566 4.550 0.027 0.000 0.201 327 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 327 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758