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 1kji_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLLGTALRPA ATRVMLLGSG ELGKEVAIEC QRLGVEVIAV DRYADAPAMH DATA SEQUENCE VAHRSHVINM LDGDALRRVV ELEKPHYIVP EIEAIATDML IQLEEEGLNV DATA SEQUENCE VPCARATKLT MNREGIRRLA AEELQLPTST YRFADSESLF REAVADIGYP DATA SEQUENCE CIVKPVMSSS GKGQTFIRSA EQLAQAWKYA QQGGRAXXGR VIVEGVVKFD DATA SEQUENCE FEITLLTVSA VDGVHFCAPV GHRQEDGDYR ESWQPQQMSP LALERAQEIA DATA SEQUENCE RKVVLALGGY GLFGVELFVC GDEVIFSEVS PRPHDTGMVT LISQDLSEFA DATA SEQUENCE LHVRAFLGLP VGGIRQYGPA ASAVILPQLT SQNVTFDNVQ NAVGADLQIR DATA SEQUENCE LFGKPEIDGS RRLGVALATA ESVVDAIERA KHAAGQVKVQ G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.014 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.882 68.868 0.023 0.000 0.612 3 L N 4.696 125.928 121.223 0.016 0.000 2.305 3 L HA 0.779 5.114 4.340 -0.008 0.000 0.284 3 L C -1.425 175.439 176.870 -0.010 0.000 1.013 3 L CA -0.499 54.341 54.840 -0.000 0.000 0.819 3 L CB 0.822 42.879 42.059 -0.004 0.000 1.227 3 L HN 0.638 nan 8.230 nan 0.000 0.417 4 L N 5.090 126.305 121.223 -0.014 0.000 2.329 4 L HA 0.719 5.055 4.340 -0.008 0.000 0.279 4 L C 0.803 177.659 176.870 -0.024 0.000 1.014 4 L CA -0.614 54.214 54.840 -0.020 0.000 0.814 4 L CB 1.687 43.739 42.059 -0.013 0.000 1.257 4 L HN 0.773 nan 8.230 nan 0.000 0.424 5 G N 1.233 110.012 108.800 -0.035 0.000 2.510 5 G HA2 0.451 4.406 3.960 -0.008 0.000 0.280 5 G HA3 0.451 4.406 3.960 -0.008 0.000 0.280 5 G C -0.620 174.273 174.900 -0.012 0.000 1.386 5 G CA -0.260 44.826 45.100 -0.024 0.000 1.047 5 G HN 0.448 nan 8.290 nan 0.000 0.527 6 T N 0.708 115.256 114.554 -0.010 0.000 2.758 6 T HA 0.566 4.911 4.350 -0.008 0.000 0.285 6 T C 0.547 175.232 174.700 -0.025 0.000 0.981 6 T CA 0.079 62.174 62.100 -0.008 0.000 0.965 6 T CB 1.153 70.019 68.868 -0.003 0.000 0.927 6 T HN 0.845 nan 8.240 nan 0.000 0.448 7 A N 3.637 126.435 122.820 -0.037 0.000 2.587 7 A HA 0.356 4.672 4.320 -0.008 0.000 0.235 7 A C 1.326 178.814 177.584 -0.160 0.000 1.044 7 A CA 0.283 52.235 52.037 -0.141 0.000 0.754 7 A CB -0.697 18.183 19.000 -0.201 0.000 0.968 7 A HN 1.179 nan 8.150 nan 0.000 0.509 8 L N -0.773 120.331 121.223 -0.199 0.000 4.800 8 L HA -0.190 4.145 4.340 -0.008 0.000 0.400 8 L C 0.679 177.517 176.870 -0.053 0.000 0.857 8 L CA 0.945 55.711 54.840 -0.124 0.000 1.908 8 L CB -1.226 40.775 42.059 -0.097 0.000 1.598 8 L HN 0.803 nan 8.230 nan 0.000 0.593 9 R N 0.235 120.711 120.500 -0.040 0.000 2.596 9 R HA 0.418 4.754 4.340 -0.008 0.000 0.267 9 R C -1.366 174.930 176.300 -0.005 0.000 1.026 9 R CA -2.214 53.876 56.100 -0.016 0.000 1.087 9 R CB -0.221 30.073 30.300 -0.010 0.000 1.132 9 R HN -0.247 nan 8.270 nan 0.000 0.531 10 P HA -0.116 nan 4.420 nan 0.000 0.216 10 P C 0.486 177.800 177.300 0.023 0.000 1.150 10 P CA 1.557 64.663 63.100 0.011 0.000 0.843 10 P CB 0.159 31.864 31.700 0.009 0.000 0.787 11 A N -1.255 121.575 122.820 0.015 0.000 2.370 11 A HA 0.493 4.808 4.320 -0.008 0.000 0.238 11 A C 1.009 178.601 177.584 0.013 0.000 1.289 11 A CA -0.014 52.034 52.037 0.018 0.000 0.885 11 A CB -1.129 17.875 19.000 0.006 0.000 0.961 11 A HN 0.222 nan 8.150 nan 0.000 0.499 12 A N 0.022 122.854 122.820 0.021 0.000 2.555 12 A HA 0.407 4.722 4.320 -0.008 0.000 0.233 12 A C 0.586 178.188 177.584 0.030 0.000 1.060 12 A CA 0.573 52.619 52.037 0.014 0.000 0.759 12 A CB -0.183 18.817 19.000 -0.000 0.000 0.995 12 A HN 0.322 nan 8.150 nan 0.000 0.506 13 T N 3.008 117.549 114.554 -0.021 0.000 2.743 13 T HA 0.422 4.767 4.350 -0.008 0.000 0.293 13 T C 0.158 174.970 174.700 0.186 0.000 0.945 13 T CA 0.001 62.040 62.100 -0.101 0.000 1.030 13 T CB 0.246 69.083 68.868 -0.051 0.000 0.912 13 T HN 0.588 nan 8.240 nan 0.000 0.483 14 R N 2.222 123.048 120.500 0.543 0.000 2.387 14 R HA 0.622 4.957 4.340 -0.008 0.000 0.314 14 R C -1.080 175.454 176.300 0.389 0.000 0.958 14 R CA -0.672 55.663 56.100 0.392 0.000 0.846 14 R CB 1.648 32.092 30.300 0.239 0.000 1.147 14 R HN 0.355 nan 8.270 nan 0.000 0.447 15 V N 4.770 124.849 119.914 0.275 0.000 2.417 15 V HA 0.363 4.478 4.120 -0.008 0.000 0.291 15 V C -0.200 175.975 176.094 0.135 0.000 1.024 15 V CA -0.659 61.777 62.300 0.227 0.000 0.861 15 V CB 1.721 33.672 31.823 0.213 0.000 0.985 15 V HN 0.728 nan 8.190 nan 0.000 0.436 16 M N 6.518 126.167 119.600 0.081 0.000 2.149 16 M HA 0.564 5.039 4.480 -0.008 0.000 0.342 16 M C -1.521 174.793 176.300 0.022 0.000 1.068 16 M CA -0.462 54.869 55.300 0.051 0.000 0.991 16 M CB 0.946 33.561 32.600 0.025 0.000 1.596 16 M HN 0.504 nan 8.290 nan 0.000 0.439 17 L N 6.620 127.863 121.223 0.033 0.000 2.265 17 L HA 0.400 4.735 4.340 -0.008 0.000 0.288 17 L C -0.820 176.054 176.870 0.007 0.000 1.058 17 L CA -0.463 54.387 54.840 0.017 0.000 0.809 17 L CB 0.939 43.010 42.059 0.021 0.000 1.179 17 L HN 0.723 nan 8.230 nan 0.000 0.429 18 L N 4.526 125.747 121.223 -0.002 0.000 2.321 18 L HA 0.595 4.930 4.340 -0.008 0.000 0.272 18 L C 0.325 177.191 176.870 -0.006 0.000 1.050 18 L CA -0.410 54.427 54.840 -0.004 0.000 0.893 18 L CB 0.757 42.810 42.059 -0.009 0.000 1.272 18 L HN 0.889 nan 8.230 nan 0.000 0.435 19 G N 1.108 109.902 108.800 -0.011 0.000 3.326 19 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.681 19 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.681 19 G C -0.268 174.611 174.900 -0.034 0.000 1.255 19 G CA -0.823 44.269 45.100 -0.014 0.000 0.976 19 G HN 0.368 nan 8.290 nan 0.000 0.563 20 S N 1.249 116.911 115.700 -0.063 0.000 2.581 20 S HA 0.549 5.014 4.470 -0.008 0.000 0.245 20 S C 1.296 175.836 174.600 -0.100 0.000 1.115 20 S CA 0.208 58.353 58.200 -0.092 0.000 1.093 20 S CB 0.628 63.748 63.200 -0.133 0.000 0.853 20 S HN 1.345 nan 8.310 nan 0.000 0.479 21 G N 2.019 110.770 108.800 -0.081 0.000 2.516 21 G HA2 0.197 4.152 3.960 -0.008 0.000 0.276 21 G HA3 0.197 4.152 3.960 -0.008 0.000 0.276 21 G C 0.993 175.748 174.900 -0.241 0.000 1.390 21 G CA -0.361 44.672 45.100 -0.111 0.000 1.050 21 G HN 0.393 nan 8.290 nan 0.000 0.519 22 E N -0.569 119.377 120.200 -0.425 0.000 2.204 22 E HA -0.131 4.214 4.350 -0.008 0.000 0.195 22 E C 2.280 178.538 176.600 -0.570 0.000 0.990 22 E CA 0.798 56.757 56.400 -0.735 0.000 0.821 22 E CB -0.274 28.316 29.700 -1.849 0.000 0.750 22 E HN 0.473 nan 8.360 nan 0.000 0.477 23 L N 0.647 121.644 121.223 -0.375 0.000 2.068 23 L HA 0.027 4.362 4.340 -0.008 0.000 0.204 23 L C 2.770 179.491 176.870 -0.249 0.000 1.076 23 L CA 1.262 55.946 54.840 -0.259 0.000 0.753 23 L CB -0.966 41.104 42.059 0.018 0.000 0.910 23 L HN 0.253 nan 8.230 nan 0.000 0.439 24 G N 0.080 108.791 108.800 -0.148 0.000 2.422 24 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.218 24 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.218 24 G C 1.695 176.514 174.900 -0.135 0.000 1.146 24 G CA 0.673 45.724 45.100 -0.082 0.000 0.769 24 G HN 0.258 nan 8.290 nan 0.000 0.547 25 K N 0.187 120.457 120.400 -0.218 0.000 2.063 25 K HA -0.134 4.182 4.320 -0.008 0.000 0.208 25 K C 2.323 178.786 176.600 -0.229 0.000 1.048 25 K CA 1.418 57.581 56.287 -0.206 0.000 0.928 25 K CB -0.065 32.297 32.500 -0.230 0.000 0.713 25 K HN 0.198 nan 8.250 nan 0.000 0.442 26 E N 0.234 120.182 120.200 -0.421 0.000 2.107 26 E HA -0.111 4.235 4.350 -0.008 0.000 0.191 26 E C 2.097 178.594 176.600 -0.172 0.000 0.982 26 E CA 0.774 56.899 56.400 -0.458 0.000 0.809 26 E CB -0.025 29.010 29.700 -1.108 0.000 0.756 26 E HN 0.138 nan 8.360 nan 0.000 0.459 27 V N 1.711 121.580 119.914 -0.075 0.000 2.343 27 V HA -0.251 3.864 4.120 -0.008 0.000 0.247 27 V C 2.473 178.613 176.094 0.076 0.000 1.051 27 V CA 1.742 64.121 62.300 0.131 0.000 1.036 27 V CB -0.829 31.136 31.823 0.238 0.000 0.654 27 V HN 0.227 nan 8.190 nan 0.000 0.451 28 A N 0.002 122.833 122.820 0.018 0.000 1.908 28 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 28 A C 2.187 179.770 177.584 -0.001 0.000 1.181 28 A CA 2.058 54.102 52.037 0.013 0.000 0.627 28 A CB -0.571 18.417 19.000 -0.020 0.000 0.818 28 A HN 0.503 nan 8.150 nan 0.000 0.445 29 I N -0.290 120.264 120.570 -0.027 0.000 2.163 29 I HA -0.242 3.923 4.170 -0.008 0.000 0.243 29 I C 2.419 178.537 176.117 0.003 0.000 1.085 29 I CA 1.417 62.703 61.300 -0.022 0.000 1.347 29 I CB -0.324 37.653 38.000 -0.037 0.000 1.044 29 I HN 0.299 nan 8.210 nan 0.000 0.408 30 E N 0.085 120.297 120.200 0.020 0.000 2.150 30 E HA -0.186 4.160 4.350 -0.008 0.000 0.193 30 E C 2.364 178.967 176.600 0.005 0.000 0.985 30 E CA 1.140 57.553 56.400 0.020 0.000 0.814 30 E CB -0.500 29.226 29.700 0.044 0.000 0.752 30 E HN 0.543 nan 8.360 nan 0.000 0.466 31 C N 1.095 120.412 119.300 0.029 0.000 2.453 31 C HA -0.065 4.391 4.460 -0.008 0.000 0.277 31 C C 2.640 177.662 174.990 0.052 0.000 1.262 31 C CA 0.326 59.370 59.018 0.043 0.000 1.718 31 C CB -0.601 27.201 27.740 0.104 0.000 2.031 31 C HN 0.444 nan 8.230 nan 0.000 0.480 32 Q N 0.605 120.433 119.800 0.046 0.000 2.135 32 Q HA -0.180 4.155 4.340 -0.008 0.000 0.204 32 Q C 2.230 178.251 176.000 0.036 0.000 0.981 32 Q CA 1.423 57.253 55.803 0.044 0.000 0.856 32 Q CB -0.444 28.285 28.738 -0.015 0.000 0.902 32 Q HN 0.675 nan 8.270 nan 0.000 0.425 33 R N 0.115 120.626 120.500 0.017 0.000 2.193 33 R HA -0.034 4.301 4.340 -0.008 0.000 0.229 33 R C 1.660 177.964 176.300 0.007 0.000 1.110 33 R CA 0.652 56.758 56.100 0.010 0.000 0.988 33 R CB -0.013 30.289 30.300 0.004 0.000 0.871 33 R HN 0.200 nan 8.270 nan 0.000 0.458 34 L N -0.661 120.566 121.223 0.006 0.000 2.769 34 L HA 0.287 4.623 4.340 -0.008 0.000 0.240 34 L C 0.801 177.682 176.870 0.018 0.000 1.163 34 L CA -0.091 54.747 54.840 -0.002 0.000 0.962 34 L CB 0.695 42.736 42.059 -0.030 0.000 1.258 34 L HN 0.299 nan 8.230 nan 0.000 0.513 35 G N 1.011 109.837 108.800 0.044 0.000 2.225 35 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.267 35 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.267 35 G C 0.182 175.127 174.900 0.075 0.000 1.024 35 G CA 0.194 45.333 45.100 0.065 0.000 0.784 35 G HN 0.164 nan 8.290 nan 0.000 0.507 36 V N 0.137 120.108 119.914 0.094 0.000 2.583 36 V HA 0.318 4.434 4.120 -0.008 0.000 0.287 36 V C 0.917 177.122 176.094 0.186 0.000 1.051 36 V CA -0.382 61.982 62.300 0.108 0.000 1.010 36 V CB 1.752 33.634 31.823 0.098 0.000 0.988 36 V HN 0.482 nan 8.190 nan 0.000 0.478 37 E N 3.408 123.670 120.200 0.105 0.000 2.290 37 E HA 0.340 4.686 4.350 -0.008 0.000 0.277 37 E C -1.198 175.550 176.600 0.247 0.000 1.035 37 E CA -0.283 56.133 56.400 0.026 0.000 0.873 37 E CB 1.073 30.706 29.700 -0.111 0.000 1.029 37 E HN 0.496 nan 8.360 nan 0.000 0.419 38 V N 6.410 126.637 119.914 0.521 0.000 2.448 38 V HA 0.340 4.455 4.120 -0.008 0.000 0.295 38 V C -0.440 175.788 176.094 0.223 0.000 1.025 38 V CA -0.748 61.726 62.300 0.290 0.000 0.859 38 V CB 1.333 33.261 31.823 0.174 0.000 0.988 38 V HN 0.549 nan 8.190 nan 0.000 0.431 39 I N 4.345 125.005 120.570 0.150 0.000 2.382 39 I HA 0.643 4.809 4.170 -0.008 0.000 0.285 39 I C 0.468 176.639 176.117 0.090 0.000 1.007 39 I CA -0.189 61.185 61.300 0.123 0.000 1.142 39 I CB 1.712 39.802 38.000 0.150 0.000 1.289 39 I HN 0.647 nan 8.210 nan 0.000 0.453 40 A N 6.604 129.453 122.820 0.049 0.000 2.260 40 A HA 0.783 5.098 4.320 -0.008 0.000 0.308 40 A C -0.324 177.269 177.584 0.015 0.000 1.254 40 A CA -0.440 51.608 52.037 0.017 0.000 0.874 40 A CB 0.457 19.448 19.000 -0.015 0.000 1.153 40 A HN 0.454 nan 8.150 nan 0.000 0.527 41 V N 3.066 122.992 119.914 0.021 0.000 2.581 41 V HA 0.660 4.776 4.120 -0.008 0.000 0.303 41 V C -0.287 175.790 176.094 -0.028 0.000 1.041 41 V CA -0.489 61.827 62.300 0.026 0.000 0.907 41 V CB 1.786 33.638 31.823 0.049 0.000 0.994 41 V HN 1.019 nan 8.190 nan 0.000 0.442 42 D N 1.084 121.456 120.400 -0.046 0.000 2.713 42 D HA 0.273 4.909 4.640 -0.008 0.000 0.306 42 D C 0.300 176.584 176.300 -0.027 0.000 1.299 42 D CA -0.596 53.358 54.000 -0.076 0.000 0.823 42 D CB 1.850 42.510 40.800 -0.233 0.000 1.353 42 D HN 0.539 nan 8.370 nan 0.000 0.447 43 R N -0.030 120.502 120.500 0.053 0.000 2.310 43 R HA 0.176 4.511 4.340 -0.008 0.000 0.202 43 R C 0.041 176.460 176.300 0.200 0.000 0.933 43 R CA 0.319 56.492 56.100 0.121 0.000 1.054 43 R CB -0.331 30.051 30.300 0.136 0.000 0.985 43 R HN 0.356 nan 8.270 nan 0.000 0.489 44 Y N -3.035 117.280 120.300 0.026 0.000 2.562 44 Y HA 0.779 5.322 4.550 -0.010 0.000 0.345 44 Y C -0.853 175.067 175.900 0.033 0.000 1.045 44 Y CA -1.898 56.219 58.100 0.028 0.000 1.028 44 Y CB 0.963 39.440 38.460 0.027 0.000 1.297 44 Y HN -0.042 nan 8.280 nan 0.000 0.463 45 A N 1.588 124.460 122.820 0.086 0.000 2.371 45 A HA 0.446 4.761 4.320 -0.008 0.000 0.257 45 A C 0.035 177.636 177.584 0.029 0.000 1.089 45 A CA 0.334 52.375 52.037 0.007 0.000 0.794 45 A CB -0.440 18.591 19.000 0.052 0.000 1.029 45 A HN 0.978 nan 8.150 nan 0.000 0.488 46 D N -1.320 119.072 120.400 -0.013 0.000 2.870 46 D HA -0.162 4.474 4.640 -0.008 0.000 0.228 46 D C 0.424 176.827 176.300 0.173 0.000 1.147 46 D CA 1.417 55.473 54.000 0.093 0.000 0.757 46 D CB -2.001 38.878 40.800 0.131 0.000 1.091 46 D HN 1.105 nan 8.370 nan 0.000 0.429 47 A N 0.093 122.814 122.820 -0.164 0.000 2.483 47 A HA 0.348 4.664 4.320 -0.008 0.000 0.238 47 A C -0.791 176.762 177.584 -0.052 0.000 1.070 47 A CA -0.528 51.340 52.037 -0.282 0.000 0.770 47 A CB 0.356 18.963 19.000 -0.655 0.000 1.008 47 A HN -0.052 nan 8.150 nan 0.000 0.497 48 P HA -0.292 nan 4.420 nan 0.000 0.217 48 P C 1.616 178.816 177.300 -0.166 0.000 1.162 48 P CA 2.852 65.784 63.100 -0.280 0.000 0.901 48 P CB 0.017 31.605 31.700 -0.187 0.000 0.793 49 A N -1.332 121.421 122.820 -0.111 0.000 2.024 49 A HA -0.187 4.128 4.320 -0.008 0.000 0.220 49 A C 2.130 179.705 177.584 -0.014 0.000 1.164 49 A CA 1.839 53.833 52.037 -0.072 0.000 0.643 49 A CB -1.444 17.511 19.000 -0.075 0.000 0.806 49 A HN 0.169 nan 8.150 nan 0.000 0.451 50 M N -1.453 118.156 119.600 0.016 0.000 2.374 50 M HA -0.106 4.369 4.480 -0.008 0.000 0.264 50 M C 1.799 178.150 176.300 0.085 0.000 1.067 50 M CA 1.043 56.361 55.300 0.029 0.000 1.103 50 M CB -0.584 32.014 32.600 -0.004 0.000 1.402 50 M HN 0.531 nan 8.290 nan 0.000 0.444 51 H N -0.446 118.588 119.070 -0.059 0.000 2.421 51 H HA -0.065 4.487 4.556 -0.008 0.000 0.298 51 H C 1.869 177.161 175.328 -0.060 0.000 1.087 51 H CA 1.623 57.644 56.048 -0.045 0.000 1.330 51 H CB 0.254 30.003 29.762 -0.022 0.000 1.388 51 H HN 0.393 nan 8.280 nan 0.000 0.526 52 V N -2.016 117.938 119.914 0.066 0.000 3.483 52 V HA 0.510 4.626 4.120 -0.008 0.000 0.301 52 V C 0.911 176.944 176.094 -0.102 0.000 1.389 52 V CA -0.043 62.241 62.300 -0.027 0.000 1.101 52 V CB -0.083 31.723 31.823 -0.029 0.000 0.971 52 V HN 0.221 nan 8.190 nan 0.000 0.434 53 A N -0.182 122.586 122.820 -0.087 0.000 2.252 53 A HA 0.648 4.963 4.320 -0.008 0.000 0.305 53 A C 0.800 178.280 177.584 -0.174 0.000 1.097 53 A CA -0.042 51.927 52.037 -0.114 0.000 0.849 53 A CB 0.375 19.357 19.000 -0.030 0.000 1.142 53 A HN 0.490 nan 8.150 nan 0.000 0.499 54 H N -0.141 118.932 119.070 0.005 0.000 2.395 54 H HA 0.059 4.610 4.556 -0.008 0.000 0.299 54 H C 0.924 176.238 175.328 -0.022 0.000 1.070 54 H CA 2.002 58.050 56.048 -0.000 0.000 1.356 54 H CB 0.094 29.865 29.762 0.015 0.000 1.401 54 H HN 0.678 nan 8.280 nan 0.000 0.524 55 R N -0.790 119.756 120.500 0.077 0.000 2.733 55 R HA 0.537 4.872 4.340 -0.008 0.000 0.272 55 R C -1.457 174.785 176.300 -0.097 0.000 1.029 55 R CA -0.593 55.488 56.100 -0.032 0.000 0.888 55 R CB 1.575 31.852 30.300 -0.039 0.000 1.251 55 R HN 0.135 nan 8.270 nan 0.000 0.464 56 S N -0.295 115.253 115.700 -0.253 0.000 2.625 56 S HA 0.614 5.080 4.470 -0.008 0.000 0.271 56 S C -1.230 173.006 174.600 -0.607 0.000 1.161 56 S CA -0.967 57.063 58.200 -0.284 0.000 0.820 56 S CB 1.937 65.049 63.200 -0.146 0.000 1.137 56 S HN 0.728 nan 8.310 nan 0.000 0.470 57 H N -0.648 118.409 119.070 -0.023 0.000 2.851 57 H HA 0.605 5.156 4.556 -0.008 0.000 0.372 57 H C -1.363 173.945 175.328 -0.034 0.000 1.158 57 H CA -0.636 55.399 56.048 -0.022 0.000 1.159 57 H CB 2.017 31.770 29.762 -0.015 0.000 1.757 57 H HN 0.532 nan 8.280 nan 0.000 0.546 58 V N 4.865 124.835 119.914 0.093 0.000 2.357 58 V HA 0.399 4.514 4.120 -0.008 0.000 0.284 58 V C 0.381 176.511 176.094 0.060 0.000 1.018 58 V CA -0.439 61.888 62.300 0.045 0.000 0.841 58 V CB 0.842 32.682 31.823 0.028 0.000 0.991 58 V HN 0.609 nan 8.190 nan 0.000 0.437 59 I N 1.461 122.058 120.570 0.046 0.000 3.181 59 I HA 0.647 4.813 4.170 -0.008 0.000 0.311 59 I C -0.875 175.260 176.117 0.031 0.000 1.287 59 I CA -1.009 60.311 61.300 0.034 0.000 0.958 59 I CB 2.491 40.502 38.000 0.018 0.000 1.294 59 I HN 0.381 nan 8.210 nan 0.000 0.467 60 N N 3.001 121.714 118.700 0.023 0.000 2.439 60 N HA 0.378 5.114 4.740 -0.008 0.000 0.243 60 N C 0.222 175.739 175.510 0.013 0.000 1.088 60 N CA -0.413 52.650 53.050 0.022 0.000 0.940 60 N CB 0.764 39.261 38.487 0.018 0.000 1.180 60 N HN 0.796 nan 8.380 nan 0.000 0.505 61 M N 2.671 122.280 119.600 0.015 0.000 2.632 61 M HA -0.053 4.423 4.480 -0.008 0.000 0.256 61 M C 1.167 177.468 176.300 0.002 0.000 1.080 61 M CA 0.932 56.236 55.300 0.006 0.000 1.084 61 M CB 0.082 32.687 32.600 0.008 0.000 1.439 61 M HN 0.455 nan 8.290 nan 0.000 0.509 62 L N -0.491 120.735 121.223 0.005 0.000 2.446 62 L HA 0.011 4.347 4.340 -0.008 0.000 0.219 62 L C 0.729 177.599 176.870 -0.001 0.000 1.116 62 L CA 0.114 54.955 54.840 0.002 0.000 0.844 62 L CB -0.061 42.000 42.059 0.004 0.000 0.970 62 L HN 0.134 nan 8.230 nan 0.000 0.457 63 D N 0.213 120.612 120.400 -0.001 0.000 2.411 63 D HA 0.104 4.739 4.640 -0.008 0.000 0.225 63 D C 1.268 177.562 176.300 -0.010 0.000 1.156 63 D CA 0.021 54.018 54.000 -0.005 0.000 0.874 63 D CB 1.611 42.409 40.800 -0.003 0.000 1.034 63 D HN 0.090 nan 8.370 nan 0.000 0.502 64 G N 3.571 112.364 108.800 -0.012 0.000 2.469 64 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.220 64 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.220 64 G C 1.142 176.030 174.900 -0.020 0.000 1.136 64 G CA 0.497 45.587 45.100 -0.016 0.000 0.759 64 G HN 0.509 nan 8.290 nan 0.000 0.562 65 D N 0.978 121.367 120.400 -0.018 0.000 2.144 65 D HA -0.033 4.602 4.640 -0.008 0.000 0.200 65 D C 2.808 179.093 176.300 -0.026 0.000 0.978 65 D CA 1.141 55.128 54.000 -0.021 0.000 0.833 65 D CB -0.297 40.493 40.800 -0.017 0.000 0.961 65 D HN 0.350 nan 8.370 nan 0.000 0.470 66 A N 1.064 123.870 122.820 -0.023 0.000 1.898 66 A HA -0.126 4.190 4.320 -0.008 0.000 0.216 66 A C 2.150 179.709 177.584 -0.040 0.000 1.181 66 A CA 0.751 52.771 52.037 -0.028 0.000 0.620 66 A CB -0.661 18.329 19.000 -0.017 0.000 0.819 66 A HN 0.178 nan 8.150 nan 0.000 0.442 67 L N 0.249 121.451 121.223 -0.034 0.000 1.990 67 L HA -0.190 4.145 4.340 -0.008 0.000 0.213 67 L C 2.494 179.333 176.870 -0.052 0.000 1.072 67 L CA 2.612 57.428 54.840 -0.040 0.000 0.755 67 L CB -0.822 41.219 42.059 -0.030 0.000 0.889 67 L HN 0.525 nan 8.230 nan 0.000 0.432 68 R N -0.736 119.736 120.500 -0.046 0.000 2.103 68 R HA -0.193 4.143 4.340 -0.008 0.000 0.242 68 R C 2.380 178.644 176.300 -0.061 0.000 1.142 68 R CA 1.800 57.870 56.100 -0.050 0.000 0.960 68 R CB -0.200 30.076 30.300 -0.040 0.000 0.858 68 R HN 0.398 nan 8.270 nan 0.000 0.439 69 R N -0.245 120.218 120.500 -0.061 0.000 2.081 69 R HA -0.101 4.234 4.340 -0.008 0.000 0.235 69 R C 2.368 178.602 176.300 -0.109 0.000 1.131 69 R CA 1.498 57.555 56.100 -0.073 0.000 0.960 69 R CB -0.591 29.671 30.300 -0.063 0.000 0.856 69 R HN 0.164 nan 8.270 nan 0.000 0.436 70 V N 0.775 120.608 119.914 -0.135 0.000 2.453 70 V HA -0.167 3.948 4.120 -0.008 0.000 0.247 70 V C 2.224 178.217 176.094 -0.168 0.000 1.048 70 V CA 1.383 63.550 62.300 -0.222 0.000 1.049 70 V CB 0.051 31.724 31.823 -0.250 0.000 0.672 70 V HN 0.097 nan 8.190 nan 0.000 0.457 71 V N -0.019 119.828 119.914 -0.113 0.000 2.295 71 V HA -0.261 3.854 4.120 -0.008 0.000 0.246 71 V C 2.407 178.445 176.094 -0.093 0.000 1.049 71 V CA 2.464 64.709 62.300 -0.092 0.000 1.024 71 V CB -0.669 31.108 31.823 -0.076 0.000 0.648 71 V HN 0.629 nan 8.190 nan 0.000 0.447 72 E N -0.290 119.858 120.200 -0.087 0.000 2.110 72 E HA -0.246 4.099 4.350 -0.008 0.000 0.193 72 E C 2.101 178.654 176.600 -0.078 0.000 0.988 72 E CA 1.328 57.682 56.400 -0.077 0.000 0.804 72 E CB -0.214 29.448 29.700 -0.064 0.000 0.745 72 E HN 0.445 nan 8.360 nan 0.000 0.458 73 L N 1.322 122.489 121.223 -0.093 0.000 2.046 73 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 73 L C 1.794 178.623 176.870 -0.068 0.000 1.077 73 L CA 1.849 56.637 54.840 -0.086 0.000 0.747 73 L CB -0.052 41.931 42.059 -0.127 0.000 0.896 73 L HN -0.036 nan 8.230 nan 0.000 0.432 74 E N 0.015 120.168 120.200 -0.079 0.000 2.400 74 E HA -0.035 4.311 4.350 -0.008 0.000 0.195 74 E C 0.095 176.652 176.600 -0.071 0.000 1.012 74 E CA 0.120 56.493 56.400 -0.045 0.000 0.875 74 E CB 0.087 29.780 29.700 -0.012 0.000 0.859 74 E HN 0.452 nan 8.360 nan 0.000 0.498 75 K N 1.363 121.703 120.400 -0.100 0.000 3.689 75 K HA -0.148 4.167 4.320 -0.008 0.000 0.276 75 K C -2.521 173.940 176.600 -0.231 0.000 0.932 75 K CA 0.150 56.345 56.287 -0.153 0.000 0.758 75 K CB -1.109 31.305 32.500 -0.143 0.000 1.500 75 K HN 0.207 nan 8.250 nan 0.000 0.448 76 P HA 0.085 nan 4.420 nan 0.000 0.279 76 P C -0.030 177.083 177.300 -0.313 0.000 1.252 76 P CA -0.183 62.815 63.100 -0.170 0.000 0.811 76 P CB 0.580 32.254 31.700 -0.044 0.000 1.035 77 H N -1.075 117.951 119.070 -0.075 0.000 2.525 77 H HA 0.176 4.728 4.556 -0.007 0.000 0.275 77 H C -0.197 174.768 175.328 -0.606 0.000 0.984 77 H CA 1.122 56.992 56.048 -0.297 0.000 1.264 77 H CB -0.188 29.408 29.762 -0.275 0.000 1.432 77 H HN 0.380 nan 8.280 nan 0.000 0.549 78 Y N -0.442 119.880 120.300 0.036 0.000 2.470 78 Y HA 0.417 4.962 4.550 -0.009 0.000 0.341 78 Y C -0.972 174.838 175.900 -0.150 0.000 1.021 78 Y CA -1.050 56.989 58.100 -0.103 0.000 1.025 78 Y CB 1.824 40.152 38.460 -0.221 0.000 1.266 78 Y HN -0.167 nan 8.280 nan 0.000 0.448 79 I N 3.789 124.338 120.570 -0.035 0.000 2.382 79 I HA 0.476 4.641 4.170 -0.008 0.000 0.286 79 I C -1.081 174.968 176.117 -0.114 0.000 1.002 79 I CA -0.845 60.418 61.300 -0.062 0.000 1.135 79 I CB 1.401 39.369 38.000 -0.054 0.000 1.288 79 I HN 0.279 nan 8.210 nan 0.000 0.448 80 V N 8.293 128.138 119.914 -0.115 0.000 2.326 80 V HA 0.375 4.490 4.120 -0.008 0.000 0.281 80 V C -2.327 173.749 176.094 -0.030 0.000 1.015 80 V CA -1.703 60.526 62.300 -0.118 0.000 0.823 80 V CB 1.183 32.890 31.823 -0.193 0.000 1.009 80 V HN 0.504 nan 8.190 nan 0.000 0.436 81 P HA 0.299 nan 4.420 nan 0.000 0.284 81 P C 0.329 177.628 177.300 -0.000 0.000 1.253 81 P CA -0.172 62.923 63.100 -0.008 0.000 0.800 81 P CB 1.763 33.455 31.700 -0.013 0.000 0.961 82 E N 2.441 122.638 120.200 -0.006 0.000 2.340 82 E HA 0.072 4.417 4.350 -0.008 0.000 0.198 82 E C 0.670 177.254 176.600 -0.027 0.000 0.961 82 E CA 0.264 56.655 56.400 -0.015 0.000 0.905 82 E CB 0.283 29.974 29.700 -0.017 0.000 0.884 82 E HN 0.481 nan 8.360 nan 0.000 0.491 83 I N -3.244 117.316 120.570 -0.018 0.000 3.239 83 I HA 0.372 4.537 4.170 -0.008 0.000 0.314 83 I C 0.518 176.628 176.117 -0.011 0.000 1.126 83 I CA -0.759 60.531 61.300 -0.016 0.000 0.973 83 I CB 1.807 39.804 38.000 -0.005 0.000 1.252 83 I HN -0.235 nan 8.210 nan 0.000 0.463 84 E N 1.654 121.849 120.200 -0.009 0.000 2.112 84 E HA 0.067 4.412 4.350 -0.008 0.000 0.190 84 E C 1.260 177.859 176.600 -0.002 0.000 0.979 84 E CA 1.002 57.401 56.400 -0.003 0.000 0.814 84 E CB 0.077 29.776 29.700 -0.002 0.000 0.762 84 E HN 0.744 nan 8.360 nan 0.000 0.460 85 A N 1.545 124.364 122.820 -0.001 0.000 3.065 85 A HA 0.166 4.481 4.320 -0.008 0.000 0.262 85 A C -0.108 177.477 177.584 0.003 0.000 1.901 85 A CA 0.572 52.610 52.037 0.001 0.000 1.475 85 A CB -0.973 18.029 19.000 0.004 0.000 0.984 85 A HN 0.109 nan 8.150 nan 0.000 0.618 86 I N -0.779 119.790 120.570 -0.000 0.000 2.969 86 I HA 0.448 4.613 4.170 -0.008 0.000 0.307 86 I C 0.599 176.713 176.117 -0.004 0.000 1.149 86 I CA -0.860 60.438 61.300 -0.002 0.000 1.008 86 I CB 2.139 40.136 38.000 -0.004 0.000 1.232 86 I HN 0.196 nan 8.210 nan 0.000 0.435 87 A N 1.971 124.788 122.820 -0.006 0.000 2.981 87 A HA 0.136 4.452 4.320 -0.008 0.000 0.280 87 A C 1.302 178.879 177.584 -0.010 0.000 1.797 87 A CA 0.255 52.287 52.037 -0.008 0.000 1.456 87 A CB -0.683 18.311 19.000 -0.010 0.000 1.057 87 A HN 0.852 nan 8.150 nan 0.000 0.602 88 T N 0.556 115.105 114.554 -0.008 0.000 2.849 88 T HA -0.141 4.204 4.350 -0.008 0.000 0.270 88 T C 1.360 176.054 174.700 -0.010 0.000 1.066 88 T CA 2.167 64.263 62.100 -0.008 0.000 1.130 88 T CB -0.404 68.462 68.868 -0.003 0.000 0.864 88 T HN 0.641 nan 8.240 nan 0.000 0.481 89 D N 0.505 120.899 120.400 -0.010 0.000 2.144 89 D HA -0.037 4.598 4.640 -0.008 0.000 0.200 89 D C 1.838 178.129 176.300 -0.015 0.000 0.978 89 D CA 0.853 54.846 54.000 -0.012 0.000 0.833 89 D CB -0.326 40.467 40.800 -0.011 0.000 0.961 89 D HN 0.379 nan 8.370 nan 0.000 0.470 90 M N 0.064 119.654 119.600 -0.016 0.000 2.319 90 M HA 0.013 4.488 4.480 -0.008 0.000 0.265 90 M C 1.659 177.944 176.300 -0.024 0.000 1.068 90 M CA 0.995 56.283 55.300 -0.020 0.000 1.118 90 M CB -0.215 32.372 32.600 -0.021 0.000 1.395 90 M HN -0.059 nan 8.290 nan 0.000 0.435 91 L N -0.813 120.397 121.223 -0.022 0.000 2.017 91 L HA -0.215 4.120 4.340 -0.008 0.000 0.208 91 L C 2.357 179.212 176.870 -0.024 0.000 1.073 91 L CA 1.355 56.181 54.840 -0.024 0.000 0.745 91 L CB -0.743 41.304 42.059 -0.019 0.000 0.894 91 L HN 0.295 nan 8.230 nan 0.000 0.432 92 I N -0.591 119.967 120.570 -0.019 0.000 2.151 92 I HA -0.339 3.827 4.170 -0.008 0.000 0.243 92 I C 2.755 178.859 176.117 -0.022 0.000 1.080 92 I CA 1.154 62.444 61.300 -0.018 0.000 1.339 92 I CB -0.198 37.794 38.000 -0.014 0.000 1.039 92 I HN 0.321 nan 8.210 nan 0.000 0.409 93 Q N 0.703 120.489 119.800 -0.023 0.000 2.002 93 Q HA -0.165 4.170 4.340 -0.008 0.000 0.204 93 Q C 2.222 178.203 176.000 -0.030 0.000 0.988 93 Q CA 1.874 57.662 55.803 -0.025 0.000 0.843 93 Q CB -0.626 28.098 28.738 -0.024 0.000 0.908 93 Q HN 0.473 nan 8.270 nan 0.000 0.420 94 L N 0.296 121.498 121.223 -0.034 0.000 2.042 94 L HA -0.208 4.128 4.340 -0.008 0.000 0.210 94 L C 2.473 179.316 176.870 -0.045 0.000 1.076 94 L CA 1.720 56.535 54.840 -0.042 0.000 0.749 94 L CB -0.515 41.515 42.059 -0.047 0.000 0.893 94 L HN 0.347 nan 8.230 nan 0.000 0.432 95 E N 0.420 120.596 120.200 -0.040 0.000 2.051 95 E HA -0.288 4.058 4.350 -0.008 0.000 0.192 95 E C 2.109 178.686 176.600 -0.038 0.000 0.991 95 E CA 1.360 57.736 56.400 -0.041 0.000 0.799 95 E CB 0.025 29.705 29.700 -0.033 0.000 0.748 95 E HN 0.452 nan 8.360 nan 0.000 0.449 96 E N 0.037 120.217 120.200 -0.032 0.000 2.209 96 E HA -0.196 4.150 4.350 -0.008 0.000 0.196 96 E C 1.288 177.869 176.600 -0.032 0.000 0.993 96 E CA 1.099 57.481 56.400 -0.029 0.000 0.819 96 E CB 0.137 29.822 29.700 -0.025 0.000 0.745 96 E HN 0.310 nan 8.360 nan 0.000 0.477 97 E N -1.719 118.459 120.200 -0.036 0.000 2.479 97 E HA 0.087 4.432 4.350 -0.008 0.000 0.193 97 E C 0.774 177.347 176.600 -0.045 0.000 1.049 97 E CA 0.328 56.705 56.400 -0.039 0.000 0.870 97 E CB 0.851 30.527 29.700 -0.040 0.000 0.944 97 E HN 0.375 nan 8.360 nan 0.000 0.492 98 G N 0.725 109.495 108.800 -0.049 0.000 2.205 98 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.180 98 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.180 98 G C -0.020 174.834 174.900 -0.076 0.000 1.004 98 G CA -0.559 44.506 45.100 -0.058 0.000 0.670 98 G HN 0.054 nan 8.290 nan 0.000 0.496 99 L N 1.110 122.287 121.223 -0.077 0.000 2.418 99 L HA 0.425 4.760 4.340 -0.008 0.000 0.265 99 L C 0.802 177.614 176.870 -0.097 0.000 1.143 99 L CA -0.473 54.309 54.840 -0.097 0.000 0.809 99 L CB 1.147 43.154 42.059 -0.087 0.000 1.124 99 L HN 0.300 nan 8.230 nan 0.000 0.456 100 N N 1.199 119.820 118.700 -0.132 0.000 2.439 100 N HA 0.322 5.058 4.740 -0.008 0.000 0.249 100 N C -1.379 174.088 175.510 -0.071 0.000 1.003 100 N CA -0.502 52.480 53.050 -0.113 0.000 0.942 100 N CB 0.883 39.246 38.487 -0.207 0.000 1.115 100 N HN 0.258 nan 8.380 nan 0.000 0.505 101 V N 4.084 123.971 119.914 -0.046 0.000 2.407 101 V HA 0.232 4.347 4.120 -0.008 0.000 0.278 101 V C 0.196 176.271 176.094 -0.031 0.000 1.037 101 V CA -0.708 61.567 62.300 -0.042 0.000 0.900 101 V CB 1.497 33.300 31.823 -0.033 0.000 0.983 101 V HN 0.351 nan 8.190 nan 0.000 0.459 102 V N 8.540 128.412 119.914 -0.070 0.000 2.432 102 V HA 0.263 4.378 4.120 -0.008 0.000 0.275 102 V C -1.091 174.990 176.094 -0.021 0.000 1.043 102 V CA -0.966 61.291 62.300 -0.072 0.000 0.925 102 V CB 1.646 33.294 31.823 -0.291 0.000 0.985 102 V HN 0.805 nan 8.190 nan 0.000 0.466 103 P HA 0.075 nan 4.420 nan 0.000 0.226 103 P C 0.180 177.524 177.300 0.074 0.000 1.161 103 P CA 0.571 63.713 63.100 0.071 0.000 0.804 103 P CB 0.300 32.071 31.700 0.119 0.000 0.829 104 C N -4.261 115.071 119.300 0.054 0.000 3.289 104 C HA 0.758 5.214 4.460 -0.008 0.000 0.354 104 C C 1.632 176.637 174.990 0.025 0.000 1.201 104 C CA -0.261 58.776 59.018 0.033 0.000 1.199 104 C CB 0.615 28.374 27.740 0.032 0.000 1.511 104 C HN 0.141 nan 8.230 nan 0.000 0.506 105 A N 1.474 124.299 122.820 0.008 0.000 1.930 105 A HA -0.076 4.239 4.320 -0.008 0.000 0.217 105 A C 2.314 179.907 177.584 0.015 0.000 1.175 105 A CA 1.965 54.005 52.037 0.004 0.000 0.627 105 A CB -0.645 18.350 19.000 -0.008 0.000 0.815 105 A HN 1.145 nan 8.150 nan 0.000 0.443 106 R N 0.026 120.537 120.500 0.019 0.000 2.083 106 R HA -0.099 4.237 4.340 -0.008 0.000 0.237 106 R C 2.169 178.494 176.300 0.042 0.000 1.137 106 R CA 1.826 57.940 56.100 0.023 0.000 0.951 106 R CB -0.656 29.655 30.300 0.019 0.000 0.851 106 R HN 0.325 nan 8.270 nan 0.000 0.434 107 A N 0.824 123.685 122.820 0.069 0.000 1.892 107 A HA -0.240 4.075 4.320 -0.008 0.000 0.218 107 A C 2.433 180.067 177.584 0.084 0.000 1.188 107 A CA 2.461 54.566 52.037 0.112 0.000 0.631 107 A CB -1.428 17.684 19.000 0.187 0.000 0.822 107 A HN 0.746 nan 8.150 nan 0.000 0.447 108 T N -2.142 112.442 114.554 0.051 0.000 2.867 108 T HA -0.141 4.204 4.350 -0.008 0.000 0.268 108 T C 1.832 176.548 174.700 0.027 0.000 1.057 108 T CA 1.778 63.896 62.100 0.031 0.000 1.136 108 T CB -0.201 68.674 68.868 0.012 0.000 0.874 108 T HN 0.561 nan 8.240 nan 0.000 0.466 109 K N 0.775 121.189 120.400 0.024 0.000 2.044 109 K HA 0.178 4.493 4.320 -0.008 0.000 0.204 109 K C 2.379 178.992 176.600 0.023 0.000 1.049 109 K CA 0.725 57.022 56.287 0.017 0.000 0.945 109 K CB -0.368 32.137 32.500 0.009 0.000 0.724 109 K HN 0.361 nan 8.250 nan 0.000 0.440 110 L N 1.144 122.386 121.223 0.031 0.000 2.127 110 L HA -0.176 4.160 4.340 -0.008 0.000 0.211 110 L C 2.525 179.425 176.870 0.050 0.000 1.089 110 L CA 1.846 56.706 54.840 0.034 0.000 0.757 110 L CB -0.923 41.160 42.059 0.040 0.000 0.899 110 L HN 0.483 nan 8.230 nan 0.000 0.434 111 T N -2.650 111.941 114.554 0.062 0.000 3.043 111 T HA -0.090 4.255 4.350 -0.008 0.000 0.263 111 T C 1.547 176.276 174.700 0.049 0.000 1.094 111 T CA 0.762 62.904 62.100 0.072 0.000 1.127 111 T CB -0.258 68.666 68.868 0.093 0.000 0.905 111 T HN 0.413 nan 8.240 nan 0.000 0.490 112 M N 0.380 120.000 119.600 0.034 0.000 2.618 112 M HA 0.360 4.835 4.480 -0.008 0.000 0.240 112 M C 0.437 176.750 176.300 0.022 0.000 1.123 112 M CA 0.256 55.569 55.300 0.022 0.000 1.060 112 M CB -0.103 32.504 32.600 0.012 0.000 1.535 112 M HN 0.018 nan 8.290 nan 0.000 0.507 113 N N 1.234 119.952 118.700 0.030 0.000 2.461 113 N HA 0.281 5.016 4.740 -0.008 0.000 0.284 113 N C -0.014 175.532 175.510 0.060 0.000 1.049 113 N CA -0.252 52.818 53.050 0.032 0.000 0.889 113 N CB 1.193 39.685 38.487 0.008 0.000 1.365 113 N HN 0.285 nan 8.380 nan 0.000 0.499 114 R N 1.905 122.465 120.500 0.100 0.000 2.127 114 R HA -0.151 4.184 4.340 -0.008 0.000 0.238 114 R C 1.231 177.678 176.300 0.245 0.000 1.134 114 R CA 1.188 57.386 56.100 0.164 0.000 0.975 114 R CB 0.164 30.570 30.300 0.178 0.000 0.865 114 R HN 0.658 nan 8.270 nan 0.000 0.447 115 E N 0.362 120.651 120.200 0.148 0.000 2.051 115 E HA -0.140 4.206 4.350 -0.008 0.000 0.192 115 E C 2.157 178.695 176.600 -0.102 0.000 0.991 115 E CA 1.175 57.435 56.400 -0.234 0.000 0.799 115 E CB -0.198 29.127 29.700 -0.626 0.000 0.748 115 E HN 0.460 nan 8.360 nan 0.000 0.449 116 G N 1.436 110.205 108.800 -0.052 0.000 2.587 116 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.217 116 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.217 116 G C 1.546 176.459 174.900 0.021 0.000 1.240 116 G CA 1.058 46.146 45.100 -0.020 0.000 0.794 116 G HN 0.313 nan 8.290 nan 0.000 0.580 117 I N 0.546 121.151 120.570 0.059 0.000 2.208 117 I HA -0.096 4.070 4.170 -0.008 0.000 0.245 117 I C 2.655 178.836 176.117 0.107 0.000 1.097 117 I CA 1.660 63.015 61.300 0.092 0.000 1.363 117 I CB -0.237 37.844 38.000 0.136 0.000 1.051 117 I HN 0.134 nan 8.210 nan 0.000 0.413 118 R N 0.987 121.558 120.500 0.119 0.000 2.073 118 R HA -0.107 4.229 4.340 -0.008 0.000 0.234 118 R C 2.371 178.688 176.300 0.028 0.000 1.134 118 R CA 1.712 57.845 56.100 0.055 0.000 0.952 118 R CB -0.582 29.720 30.300 0.003 0.000 0.850 118 R HN 0.326 nan 8.270 nan 0.000 0.433 119 R N 0.029 120.583 120.500 0.089 0.000 2.081 119 R HA -0.139 4.197 4.340 -0.008 0.000 0.235 119 R C 2.199 178.528 176.300 0.048 0.000 1.131 119 R CA 1.501 57.663 56.100 0.103 0.000 0.960 119 R CB -0.862 29.474 30.300 0.060 0.000 0.856 119 R HN 0.237 nan 8.270 nan 0.000 0.436 120 L N 0.985 122.214 121.223 0.011 0.000 1.989 120 L HA -0.163 4.173 4.340 -0.008 0.000 0.211 120 L C 2.289 179.115 176.870 -0.073 0.000 1.071 120 L CA 2.240 57.063 54.840 -0.028 0.000 0.749 120 L CB -0.853 41.185 42.059 -0.036 0.000 0.890 120 L HN 0.125 nan 8.230 nan 0.000 0.431 121 A N -0.482 122.270 122.820 -0.113 0.000 1.858 121 A HA -0.046 4.270 4.320 -0.008 0.000 0.216 121 A C 2.435 179.957 177.584 -0.104 0.000 1.190 121 A CA 2.188 54.087 52.037 -0.230 0.000 0.617 121 A CB -1.372 17.407 19.000 -0.368 0.000 0.827 121 A HN 0.634 nan 8.150 nan 0.000 0.443 122 A N -0.519 122.298 122.820 -0.005 0.000 1.855 122 A HA -0.098 4.217 4.320 -0.008 0.000 0.215 122 A C 1.967 179.605 177.584 0.090 0.000 1.191 122 A CA 1.743 53.828 52.037 0.080 0.000 0.613 122 A CB -0.467 18.639 19.000 0.176 0.000 0.829 122 A HN 0.624 nan 8.150 nan 0.000 0.442 123 E N -0.849 119.407 120.200 0.094 0.000 2.021 123 E HA -0.058 4.288 4.350 -0.008 0.000 0.191 123 E C 2.111 178.729 176.600 0.031 0.000 0.971 123 E CA 0.741 57.189 56.400 0.079 0.000 0.825 123 E CB -0.222 29.537 29.700 0.099 0.000 0.788 123 E HN 0.641 nan 8.360 nan 0.000 0.460 124 E N 0.770 120.978 120.200 0.014 0.000 2.033 124 E HA -0.209 4.136 4.350 -0.008 0.000 0.199 124 E C 1.970 178.554 176.600 -0.027 0.000 1.011 124 E CA 1.259 57.654 56.400 -0.009 0.000 0.815 124 E CB -0.053 29.634 29.700 -0.021 0.000 0.755 124 E HN 0.127 nan 8.360 nan 0.000 0.451 125 L N 0.190 121.381 121.223 -0.053 0.000 2.478 125 L HA -0.037 4.298 4.340 -0.008 0.000 0.223 125 L C 0.317 177.153 176.870 -0.057 0.000 1.140 125 L CA 0.050 54.843 54.840 -0.077 0.000 0.842 125 L CB 0.058 42.032 42.059 -0.141 0.000 0.953 125 L HN 0.166 nan 8.230 nan 0.000 0.452 126 Q N 0.365 120.149 119.800 -0.027 0.000 2.468 126 Q HA -0.169 4.166 4.340 -0.008 0.000 0.289 126 Q C -0.525 175.468 176.000 -0.013 0.000 1.299 126 Q CA 0.959 56.759 55.803 -0.006 0.000 0.838 126 Q CB -2.019 26.716 28.738 -0.006 0.000 1.195 126 Q HN 0.462 nan 8.270 nan 0.000 0.456 127 L N 0.674 121.880 121.223 -0.029 0.000 2.375 127 L HA 0.518 4.854 4.340 -0.008 0.000 0.268 127 L C -1.718 175.176 176.870 0.041 0.000 1.058 127 L CA -2.086 52.736 54.840 -0.031 0.000 0.803 127 L CB 0.789 42.766 42.059 -0.137 0.000 1.212 127 L HN -0.131 nan 8.230 nan 0.000 0.451 128 P HA 0.174 nan 4.420 nan 0.000 0.282 128 P C -0.658 176.740 177.300 0.163 0.000 1.274 128 P CA -0.126 63.036 63.100 0.103 0.000 0.770 128 P CB 1.046 32.796 31.700 0.084 0.000 0.867 129 T N -0.465 114.195 114.554 0.177 0.000 2.812 129 T HA 0.561 4.907 4.350 -0.008 0.000 0.294 129 T C -0.181 174.638 174.700 0.199 0.000 1.159 129 T CA -0.643 61.575 62.100 0.198 0.000 1.008 129 T CB 0.844 69.827 68.868 0.192 0.000 1.289 129 T HN 0.268 nan 8.240 nan 0.000 0.514 130 S N 1.077 116.897 115.700 0.201 0.000 2.593 130 S HA 0.475 4.940 4.470 -0.008 0.000 0.269 130 S C 0.671 175.416 174.600 0.242 0.000 1.334 130 S CA -0.106 58.208 58.200 0.191 0.000 1.015 130 S CB -0.028 63.274 63.200 0.170 0.000 0.912 130 S HN 1.349 nan 8.310 nan 0.000 0.541 131 T N 0.120 114.776 114.554 0.170 0.000 2.926 131 T HA 0.436 4.782 4.350 -0.008 0.000 0.307 131 T C -0.372 174.446 174.700 0.196 0.000 1.059 131 T CA -0.299 61.888 62.100 0.145 0.000 1.122 131 T CB -0.462 68.421 68.868 0.025 0.000 0.972 131 T HN 1.064 nan 8.240 nan 0.000 0.545 132 Y N -1.196 119.065 120.300 -0.065 0.000 2.689 132 Y HA 0.840 5.384 4.550 -0.009 0.000 0.333 132 Y C -0.842 174.956 175.900 -0.169 0.000 1.208 132 Y CA -1.801 56.208 58.100 -0.151 0.000 1.055 132 Y CB 1.363 39.687 38.460 -0.227 0.000 1.304 132 Y HN 0.788 nan 8.280 nan 0.000 0.455 133 R N 0.594 120.972 120.500 -0.204 0.000 2.629 133 R HA 0.606 4.941 4.340 -0.008 0.000 0.266 133 R C -2.301 173.879 176.300 -0.200 0.000 1.051 133 R CA -0.669 55.317 56.100 -0.190 0.000 0.895 133 R CB 1.696 31.936 30.300 -0.099 0.000 1.246 133 R HN 0.654 nan 8.270 nan 0.000 0.459 134 F N 1.014 121.043 119.950 0.131 0.000 2.432 134 F HA 0.863 5.384 4.527 -0.009 0.000 0.329 134 F C 0.283 176.156 175.800 0.122 0.000 1.076 134 F CA -0.558 57.525 58.000 0.138 0.000 1.018 134 F CB 2.236 41.318 39.000 0.136 0.000 1.201 134 F HN 0.536 nan 8.300 nan 0.000 0.489 135 A N 0.962 123.979 122.820 0.328 0.000 2.547 135 A HA 0.532 4.848 4.320 -0.008 0.000 0.297 135 A C -1.006 176.750 177.584 0.287 0.000 1.056 135 A CA -0.793 51.400 52.037 0.261 0.000 0.688 135 A CB 1.043 20.198 19.000 0.258 0.000 1.282 135 A HN 0.708 nan 8.150 nan 0.000 0.400 136 D N 0.426 120.959 120.400 0.222 0.000 2.379 136 D HA 0.221 4.856 4.640 -0.008 0.000 0.208 136 D C 0.588 177.044 176.300 0.259 0.000 1.065 136 D CA 0.888 55.029 54.000 0.236 0.000 0.848 136 D CB 0.330 41.220 40.800 0.150 0.000 0.949 136 D HN 0.642 nan 8.370 nan 0.000 0.509 137 S N -1.302 114.452 115.700 0.091 0.000 2.556 137 S HA 0.318 4.784 4.470 -0.008 0.000 0.271 137 S C 0.655 174.873 174.600 -0.636 0.000 1.135 137 S CA -0.862 57.215 58.200 -0.205 0.000 0.858 137 S CB 2.575 65.709 63.200 -0.110 0.000 1.114 137 S HN -0.085 nan 8.310 nan 0.000 0.468 138 E N 1.848 121.321 120.200 -1.212 0.000 2.070 138 E HA -0.194 4.151 4.350 -0.008 0.000 0.197 138 E C 1.587 177.941 176.600 -0.411 0.000 1.004 138 E CA 2.262 58.010 56.400 -1.088 0.000 0.805 138 E CB -0.410 28.654 29.700 -1.060 0.000 0.744 138 E HN 0.720 nan 8.360 nan 0.000 0.451 139 S N 0.658 116.175 115.700 -0.306 0.000 2.365 139 S HA -0.186 4.279 4.470 -0.008 0.000 0.225 139 S C 1.847 176.357 174.600 -0.149 0.000 1.039 139 S CA 1.157 59.245 58.200 -0.187 0.000 1.033 139 S CB -0.301 62.823 63.200 -0.128 0.000 0.887 139 S HN 0.221 nan 8.310 nan 0.000 0.447 140 L N 0.832 121.987 121.223 -0.112 0.000 2.093 140 L HA 0.043 4.378 4.340 -0.008 0.000 0.208 140 L C 2.145 179.019 176.870 0.007 0.000 1.085 140 L CA 1.387 56.205 54.840 -0.037 0.000 0.755 140 L CB -1.718 40.347 42.059 0.011 0.000 0.904 140 L HN 0.329 nan 8.230 nan 0.000 0.435 141 F N 1.120 120.982 119.950 -0.147 0.000 2.069 141 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 141 F C 2.714 178.477 175.800 -0.062 0.000 1.113 141 F CA 1.741 59.703 58.000 -0.063 0.000 1.214 141 F CB -0.610 38.354 39.000 -0.059 0.000 0.978 141 F HN -0.042 nan 8.300 nan 0.000 0.474 142 R N 0.361 120.534 120.500 -0.545 0.000 2.073 142 R HA -0.148 4.188 4.340 -0.008 0.000 0.234 142 R C 2.444 178.535 176.300 -0.347 0.000 1.134 142 R CA 1.620 57.347 56.100 -0.622 0.000 0.952 142 R CB -0.507 29.552 30.300 -0.401 0.000 0.850 142 R HN 0.299 nan 8.270 nan 0.000 0.433 143 E N 0.040 120.113 120.200 -0.211 0.000 2.038 143 E HA -0.207 4.139 4.350 -0.008 0.000 0.195 143 E C 1.911 178.438 176.600 -0.121 0.000 1.000 143 E CA 1.591 57.911 56.400 -0.133 0.000 0.803 143 E CB -0.226 29.423 29.700 -0.084 0.000 0.750 143 E HN 0.382 nan 8.360 nan 0.000 0.448 144 A N 0.743 123.513 122.820 -0.084 0.000 1.883 144 A HA -0.155 4.161 4.320 -0.008 0.000 0.217 144 A C 2.571 180.090 177.584 -0.107 0.000 1.186 144 A CA 1.621 53.627 52.037 -0.052 0.000 0.624 144 A CB -0.799 18.228 19.000 0.045 0.000 0.822 144 A HN 0.174 nan 8.150 nan 0.000 0.444 145 V N -0.229 119.584 119.914 -0.169 0.000 2.568 145 V HA -0.257 3.859 4.120 -0.008 0.000 0.253 145 V C 2.912 178.815 176.094 -0.318 0.000 1.072 145 V CA 1.813 63.956 62.300 -0.260 0.000 1.084 145 V CB -1.014 30.584 31.823 -0.376 0.000 0.676 145 V HN 0.639 nan 8.190 nan 0.000 0.469 146 A N -0.535 122.145 122.820 -0.233 0.000 1.929 146 A HA -0.193 4.122 4.320 -0.008 0.000 0.216 146 A C 2.014 179.519 177.584 -0.132 0.000 1.176 146 A CA 1.744 53.680 52.037 -0.168 0.000 0.628 146 A CB -0.478 18.447 19.000 -0.124 0.000 0.816 146 A HN 0.502 nan 8.150 nan 0.000 0.444 147 D N -0.586 119.742 120.400 -0.120 0.000 2.183 147 D HA -0.049 4.586 4.640 -0.008 0.000 0.203 147 D C 1.706 177.944 176.300 -0.103 0.000 0.969 147 D CA 0.696 54.639 54.000 -0.095 0.000 0.842 147 D CB 0.031 40.782 40.800 -0.081 0.000 0.957 147 D HN 0.299 nan 8.370 nan 0.000 0.484 148 I N -0.413 120.077 120.570 -0.133 0.000 2.400 148 I HA 0.161 4.327 4.170 -0.008 0.000 0.248 148 I C 1.589 177.616 176.117 -0.149 0.000 1.109 148 I CA 1.002 62.224 61.300 -0.131 0.000 1.425 148 I CB -1.125 36.795 38.000 -0.134 0.000 1.094 148 I HN 0.096 nan 8.210 nan 0.000 0.425 149 G N 0.031 108.690 108.800 -0.234 0.000 2.698 149 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.225 149 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.225 149 G C -0.984 173.699 174.900 -0.362 0.000 1.345 149 G CA -0.597 44.363 45.100 -0.235 0.000 0.871 149 G HN 0.155 nan 8.290 nan 0.000 0.540 150 Y N 0.564 120.850 120.300 -0.023 0.000 2.509 150 Y HA 0.671 5.217 4.550 -0.007 0.000 0.341 150 Y C -1.221 174.681 175.900 0.003 0.000 1.038 150 Y CA -1.408 56.682 58.100 -0.016 0.000 1.089 150 Y CB 1.464 39.931 38.460 0.012 0.000 1.241 150 Y HN 0.642 nan 8.280 nan 0.000 0.468 151 P HA 0.550 nan 4.420 nan 0.000 0.279 151 P C -1.024 176.176 177.300 -0.167 0.000 1.276 151 P CA -0.559 62.637 63.100 0.160 0.000 0.801 151 P CB 0.925 32.811 31.700 0.309 0.000 1.127 152 C N -1.893 117.192 119.300 -0.360 0.000 3.291 152 C HA 0.811 5.266 4.460 -0.008 0.000 0.316 152 C C -0.998 173.719 174.990 -0.456 0.000 1.391 152 C CA -0.858 57.939 59.018 -0.369 0.000 1.394 152 C CB 0.236 27.822 27.740 -0.256 0.000 1.744 152 C HN 0.429 nan 8.230 nan 0.000 0.461 153 I N 1.326 121.726 120.570 -0.283 0.000 2.433 153 I HA 0.650 4.815 4.170 -0.008 0.000 0.292 153 I C -0.276 175.803 176.117 -0.065 0.000 1.001 153 I CA -0.473 60.715 61.300 -0.186 0.000 1.119 153 I CB 1.833 39.761 38.000 -0.120 0.000 1.289 153 I HN 0.707 nan 8.210 nan 0.000 0.438 154 V N 7.193 127.091 119.914 -0.027 0.000 2.448 154 V HA 0.629 4.745 4.120 -0.008 0.000 0.295 154 V C -0.899 175.154 176.094 -0.068 0.000 1.025 154 V CA -0.334 61.944 62.300 -0.037 0.000 0.859 154 V CB 1.434 33.222 31.823 -0.058 0.000 0.988 154 V HN 0.784 nan 8.190 nan 0.000 0.431 155 K N 7.013 127.370 120.400 -0.072 0.000 2.464 155 K HA 0.633 4.949 4.320 -0.008 0.000 0.253 155 K C -3.038 173.511 176.600 -0.084 0.000 0.933 155 K CA -2.072 54.163 56.287 -0.087 0.000 0.801 155 K CB 2.043 34.516 32.500 -0.046 0.000 1.271 155 K HN 0.293 nan 8.250 nan 0.000 0.430 156 P HA -0.078 nan 4.420 nan 0.000 0.268 156 P C 1.047 178.333 177.300 -0.024 0.000 1.205 156 P CA -0.453 62.581 63.100 -0.110 0.000 0.771 156 P CB 0.576 32.182 31.700 -0.157 0.000 0.858 157 V N -0.268 119.666 119.914 0.034 0.000 3.383 157 V HA -0.033 4.082 4.120 -0.008 0.000 0.272 157 V C 0.812 176.929 176.094 0.039 0.000 1.181 157 V CA 1.496 63.850 62.300 0.091 0.000 1.171 157 V CB -1.150 30.765 31.823 0.153 0.000 0.800 157 V HN 0.378 nan 8.190 nan 0.000 0.515 158 M N 1.427 121.025 119.600 -0.004 0.000 3.101 158 M HA 0.449 4.924 4.480 -0.008 0.000 0.307 158 M C 0.018 176.294 176.300 -0.040 0.000 1.315 158 M CA 0.349 55.638 55.300 -0.019 0.000 0.734 158 M CB 0.713 33.297 32.600 -0.026 0.000 1.392 158 M HN 0.470 nan 8.290 nan 0.000 0.496 159 S N 0.525 116.203 115.700 -0.038 0.000 2.542 159 S HA 0.811 5.276 4.470 -0.008 0.000 0.293 159 S C -0.636 173.948 174.600 -0.026 0.000 1.089 159 S CA -0.339 57.830 58.200 -0.052 0.000 0.961 159 S CB 2.499 65.644 63.200 -0.092 0.000 1.062 159 S HN 0.466 nan 8.310 nan 0.000 0.483 160 S N 1.972 117.658 115.700 -0.024 0.000 2.651 160 S HA 0.634 5.099 4.470 -0.008 0.000 0.279 160 S C -0.031 174.570 174.600 0.001 0.000 1.148 160 S CA 0.272 58.467 58.200 -0.008 0.000 0.837 160 S CB 0.909 64.103 63.200 -0.010 0.000 1.138 160 S HN 1.702 nan 8.310 nan 0.000 0.478 161 S N 0.562 116.270 115.700 0.013 0.000 3.350 161 S HA -0.180 4.286 4.470 -0.008 0.000 0.341 161 S C 1.256 175.885 174.600 0.048 0.000 1.176 161 S CA 1.759 59.978 58.200 0.031 0.000 0.972 161 S CB -2.073 61.143 63.200 0.026 0.000 0.953 161 S HN 2.365 nan 8.310 nan 0.000 0.565 162 G N 0.893 109.719 108.800 0.043 0.000 2.162 162 G HA2 -0.397 3.558 3.960 -0.008 0.000 0.260 162 G HA3 -0.397 3.558 3.960 -0.008 0.000 0.260 162 G C -0.075 174.828 174.900 0.006 0.000 0.976 162 G CA 0.683 45.813 45.100 0.050 0.000 0.655 162 G HN 1.214 nan 8.290 nan 0.000 0.533 163 K N 0.029 120.415 120.400 -0.024 0.000 2.437 163 K HA 0.363 4.679 4.320 -0.008 0.000 0.277 163 K C 1.323 177.744 176.600 -0.298 0.000 1.073 163 K CA 0.560 56.793 56.287 -0.090 0.000 1.105 163 K CB 0.200 32.666 32.500 -0.057 0.000 0.881 163 K HN 1.607 nan 8.250 nan 0.000 0.475 164 G N 1.705 110.073 108.800 -0.721 0.000 2.148 164 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.254 164 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.254 164 G C -0.008 174.293 174.900 -0.998 0.000 0.981 164 G CA 0.649 44.918 45.100 -1.384 0.000 0.670 164 G HN 0.805 nan 8.290 nan 0.000 0.528 165 Q N -0.192 119.313 119.800 -0.493 0.000 2.212 165 Q HA 0.708 5.043 4.340 -0.008 0.000 0.238 165 Q C -0.487 175.584 176.000 0.119 0.000 0.955 165 Q CA 0.016 55.744 55.803 -0.125 0.000 0.906 165 Q CB 1.060 29.786 28.738 -0.019 0.000 1.215 165 Q HN 0.196 nan 8.270 nan 0.000 0.478 166 T N 2.025 116.661 114.554 0.135 0.000 2.993 166 T HA 0.299 4.645 4.350 -0.008 0.000 0.312 166 T C -1.740 173.075 174.700 0.192 0.000 1.115 166 T CA -0.476 61.759 62.100 0.225 0.000 1.027 166 T CB 0.518 69.529 68.868 0.237 0.000 1.116 166 T HN 0.463 nan 8.240 nan 0.000 0.464 167 F N 4.327 124.356 119.950 0.131 0.000 2.404 167 F HA 0.656 5.179 4.527 -0.007 0.000 0.358 167 F C -0.617 175.269 175.800 0.143 0.000 1.120 167 F CA -1.076 56.994 58.000 0.117 0.000 1.144 167 F CB 0.231 39.286 39.000 0.091 0.000 1.133 167 F HN 0.397 nan 8.300 nan 0.000 0.495 168 I N 7.755 128.325 120.570 0.000 0.000 2.389 168 I HA 0.388 4.554 4.170 -0.008 0.000 0.288 168 I C 0.320 176.655 176.117 0.364 0.000 0.999 168 I CA -0.445 60.993 61.300 0.231 0.000 1.129 168 I CB 1.781 39.923 38.000 0.236 0.000 1.288 168 I HN 0.639 nan 8.210 nan 0.000 0.444 169 R N 3.022 123.776 120.500 0.423 0.000 2.287 169 R HA 0.241 4.577 4.340 -0.008 0.000 0.197 169 R C 0.397 176.582 176.300 -0.192 0.000 0.900 169 R CA -0.018 56.263 56.100 0.302 0.000 1.052 169 R CB 0.439 30.892 30.300 0.254 0.000 1.117 169 R HN 0.616 nan 8.270 nan 0.000 0.568 170 S N -0.471 115.185 115.700 -0.073 0.000 2.536 170 S HA 0.607 5.073 4.470 -0.008 0.000 0.287 170 S C 0.665 175.272 174.600 0.012 0.000 1.101 170 S CA -0.446 57.604 58.200 -0.250 0.000 0.950 170 S CB 2.322 65.421 63.200 -0.169 0.000 1.056 170 S HN 0.121 nan 8.310 nan 0.000 0.481 171 A N 1.826 124.620 122.820 -0.044 0.000 2.076 171 A HA -0.055 4.260 4.320 -0.008 0.000 0.220 171 A C 1.667 179.304 177.584 0.089 0.000 1.160 171 A CA 1.856 53.959 52.037 0.110 0.000 0.653 171 A CB -0.991 18.049 19.000 0.067 0.000 0.801 171 A HN 0.931 nan 8.150 nan 0.000 0.455 172 E N 0.012 120.244 120.200 0.054 0.000 2.204 172 E HA -0.201 4.144 4.350 -0.008 0.000 0.195 172 E C 1.999 178.660 176.600 0.103 0.000 0.990 172 E CA 1.481 57.918 56.400 0.062 0.000 0.821 172 E CB -0.261 29.460 29.700 0.034 0.000 0.750 172 E HN 0.805 nan 8.360 nan 0.000 0.477 173 Q N 0.171 120.056 119.800 0.141 0.000 2.311 173 Q HA 0.005 4.341 4.340 -0.008 0.000 0.203 173 Q C 1.983 178.130 176.000 0.245 0.000 0.954 173 Q CA 0.537 56.447 55.803 0.179 0.000 0.885 173 Q CB -0.122 28.735 28.738 0.200 0.000 0.963 173 Q HN 0.301 nan 8.270 nan 0.000 0.471 174 L N 0.418 121.805 121.223 0.273 0.000 2.123 174 L HA -0.330 4.006 4.340 -0.008 0.000 0.217 174 L C 2.458 179.583 176.870 0.425 0.000 1.081 174 L CA 1.397 56.469 54.840 0.386 0.000 0.772 174 L CB -1.141 41.022 42.059 0.174 0.000 0.890 174 L HN 0.260 nan 8.230 nan 0.000 0.437 175 A N -0.145 122.838 122.820 0.271 0.000 1.855 175 A HA -0.265 4.051 4.320 -0.008 0.000 0.215 175 A C 2.275 180.020 177.584 0.267 0.000 1.191 175 A CA 1.929 54.119 52.037 0.255 0.000 0.613 175 A CB -0.546 18.552 19.000 0.163 0.000 0.829 175 A HN 0.440 nan 8.150 nan 0.000 0.442 176 Q N -0.198 119.725 119.800 0.205 0.000 2.046 176 Q HA 0.022 4.357 4.340 -0.008 0.000 0.200 176 Q C 2.066 178.180 176.000 0.190 0.000 0.975 176 Q CA 2.159 58.055 55.803 0.156 0.000 0.836 176 Q CB -0.650 28.147 28.738 0.097 0.000 0.896 176 Q HN 0.527 nan 8.270 nan 0.000 0.428 177 A N 0.843 123.806 122.820 0.239 0.000 1.849 177 A HA -0.238 4.077 4.320 -0.008 0.000 0.217 177 A C 2.050 179.677 177.584 0.072 0.000 1.202 177 A CA 1.702 53.862 52.037 0.205 0.000 0.629 177 A CB -1.804 17.366 19.000 0.284 0.000 0.834 177 A HN 0.819 nan 8.150 nan 0.000 0.447 178 W N 0.763 122.026 121.300 -0.062 0.000 2.325 178 W HA -0.210 4.450 4.660 0.001 0.000 0.299 178 W C 1.989 178.482 176.519 -0.044 0.000 1.215 178 W CA 2.299 59.534 57.345 -0.183 0.000 1.244 178 W CB -0.214 29.276 29.460 0.049 0.000 1.140 178 W HN 0.410 nan 8.180 nan 0.000 0.523 179 K N -0.551 119.854 120.400 0.008 0.000 2.103 179 K HA -0.243 4.072 4.320 -0.008 0.000 0.204 179 K C 2.236 178.813 176.600 -0.038 0.000 1.052 179 K CA 1.497 57.755 56.287 -0.048 0.000 0.945 179 K CB -0.893 31.661 32.500 0.090 0.000 0.722 179 K HN 0.220 nan 8.250 nan 0.000 0.443 180 Y N 0.280 120.501 120.300 -0.132 0.000 2.181 180 Y HA -0.280 4.269 4.550 -0.002 0.000 0.288 180 Y C 2.020 177.811 175.900 -0.181 0.000 1.146 180 Y CA 0.970 59.003 58.100 -0.112 0.000 1.164 180 Y CB 0.047 38.473 38.460 -0.058 0.000 0.982 180 Y HN 0.166 nan 8.280 nan 0.000 0.515 181 A N -0.228 122.416 122.820 -0.293 0.000 1.930 181 A HA -0.226 4.090 4.320 -0.008 0.000 0.217 181 A C 1.896 179.188 177.584 -0.487 0.000 1.175 181 A CA 1.730 53.492 52.037 -0.457 0.000 0.627 181 A CB -0.527 18.169 19.000 -0.507 0.000 0.815 181 A HN 0.500 nan 8.150 nan 0.000 0.443 182 Q N -0.765 118.699 119.800 -0.560 0.000 2.331 182 Q HA -0.048 4.287 4.340 -0.008 0.000 0.203 182 Q C 2.080 177.932 176.000 -0.247 0.000 0.944 182 Q CA 1.367 56.889 55.803 -0.468 0.000 0.892 182 Q CB -0.193 28.229 28.738 -0.527 0.000 0.983 182 Q HN 0.870 nan 8.270 nan 0.000 0.482 183 Q N -0.631 119.054 119.800 -0.191 0.000 1.941 183 Q HA -0.027 4.309 4.340 -0.008 0.000 0.201 183 Q C 0.756 176.699 176.000 -0.095 0.000 0.982 183 Q CA 1.234 56.991 55.803 -0.077 0.000 0.839 183 Q CB -0.473 28.302 28.738 0.061 0.000 0.904 183 Q HN 0.323 nan 8.270 nan 0.000 0.427 184 G N -1.417 107.280 108.800 -0.172 0.000 2.653 184 G HA2 0.380 4.336 3.960 -0.008 0.000 0.265 184 G HA3 0.380 4.336 3.960 -0.008 0.000 0.265 184 G C 0.493 175.301 174.900 -0.153 0.000 1.237 184 G CA 0.033 45.031 45.100 -0.169 0.000 0.946 184 G HN 0.803 nan 8.290 nan 0.000 0.522 185 G N 0.352 109.084 108.800 -0.113 0.000 3.031 185 G HA2 -0.351 3.605 3.960 -0.008 0.000 0.289 185 G HA3 -0.351 3.605 3.960 -0.008 0.000 0.289 185 G C 1.470 176.333 174.900 -0.061 0.000 1.393 185 G CA 1.683 46.732 45.100 -0.086 0.000 1.010 185 G HN 1.166 nan 8.290 nan 0.000 0.579 186 R N 0.446 120.908 120.500 -0.064 0.000 2.051 186 R HA 0.647 4.983 4.340 -0.008 0.000 0.218 186 R C 1.548 177.820 176.300 -0.047 0.000 1.188 186 R CA 1.495 57.567 56.100 -0.046 0.000 0.992 186 R CB -0.682 29.595 30.300 -0.039 0.000 0.883 186 R HN 2.570 nan 8.270 nan 0.000 0.444 191 R N 0.369 120.873 120.500 0.008 0.000 2.795 191 R HA 0.876 5.212 4.340 -0.008 0.000 0.275 191 R C -0.595 175.751 176.300 0.078 0.000 0.981 191 R CA -0.355 55.805 56.100 0.100 0.000 0.917 191 R CB 2.385 32.754 30.300 0.116 0.000 1.202 191 R HN 0.891 nan 8.270 nan 0.000 0.469 192 V N 0.863 120.877 119.914 0.166 0.000 3.167 192 V HA 0.716 4.832 4.120 -0.008 0.000 0.310 192 V C -0.902 175.308 176.094 0.192 0.000 1.207 192 V CA -1.015 61.359 62.300 0.124 0.000 1.059 192 V CB 1.909 33.753 31.823 0.034 0.000 1.079 192 V HN 0.897 nan 8.190 nan 0.000 0.446 193 I N 1.052 121.657 120.570 0.059 0.000 2.569 193 I HA 0.770 4.935 4.170 -0.008 0.000 0.296 193 I C -1.434 174.642 176.117 -0.069 0.000 1.028 193 I CA -0.935 60.293 61.300 -0.120 0.000 1.082 193 I CB 2.111 39.964 38.000 -0.245 0.000 1.264 193 I HN 0.598 nan 8.210 nan 0.000 0.429 194 V N 6.762 126.627 119.914 -0.082 0.000 2.380 194 V HA 0.419 4.534 4.120 -0.008 0.000 0.286 194 V C -0.560 175.507 176.094 -0.044 0.000 1.015 194 V CA -0.525 61.762 62.300 -0.022 0.000 0.834 194 V CB 1.396 33.245 31.823 0.044 0.000 1.009 194 V HN 0.719 nan 8.190 nan 0.000 0.428 195 E N 2.576 122.752 120.200 -0.040 0.000 2.202 195 E HA 0.635 4.981 4.350 -0.008 0.000 0.272 195 E C 0.452 177.024 176.600 -0.046 0.000 0.951 195 E CA -0.566 55.830 56.400 -0.008 0.000 0.813 195 E CB 2.174 31.881 29.700 0.012 0.000 1.151 195 E HN 0.764 nan 8.360 nan 0.000 0.398 196 G N 0.591 109.382 108.800 -0.016 0.000 2.634 196 G HA2 0.291 4.246 3.960 -0.008 0.000 0.255 196 G HA3 0.291 4.246 3.960 -0.008 0.000 0.255 196 G C -0.446 174.427 174.900 -0.046 0.000 1.205 196 G CA -0.460 44.613 45.100 -0.045 0.000 0.884 196 G HN 0.290 nan 8.290 nan 0.000 0.549 197 V N 0.515 120.392 119.914 -0.063 0.000 2.407 197 V HA 0.252 4.368 4.120 -0.008 0.000 0.278 197 V C 0.243 176.317 176.094 -0.033 0.000 1.037 197 V CA -0.542 61.730 62.300 -0.046 0.000 0.900 197 V CB 1.409 33.216 31.823 -0.027 0.000 0.983 197 V HN 0.464 nan 8.190 nan 0.000 0.459 198 V N 4.955 124.827 119.914 -0.069 0.000 2.465 198 V HA 0.360 4.475 4.120 -0.008 0.000 0.279 198 V C 0.268 176.243 176.094 -0.199 0.000 1.045 198 V CA -0.722 61.530 62.300 -0.080 0.000 0.938 198 V CB 1.511 33.293 31.823 -0.068 0.000 0.986 198 V HN 0.751 nan 8.190 nan 0.000 0.467 199 K N 6.125 126.433 120.400 -0.154 0.000 2.360 199 K HA 0.365 4.681 4.320 -0.008 0.000 0.235 199 K C -0.707 175.776 176.600 -0.195 0.000 1.077 199 K CA -0.494 55.637 56.287 -0.261 0.000 1.035 199 K CB -0.289 32.117 32.500 -0.158 0.000 1.623 199 K HN 0.492 nan 8.250 nan 0.000 0.462 200 F N -0.118 119.747 119.950 -0.141 0.000 2.399 200 F HA 0.464 4.986 4.527 -0.008 0.000 0.328 200 F C 0.805 176.540 175.800 -0.109 0.000 1.084 200 F CA -0.812 57.108 58.000 -0.134 0.000 1.053 200 F CB 1.007 39.919 39.000 -0.147 0.000 1.209 200 F HN 0.156 nan 8.300 nan 0.000 0.502 201 D N 1.619 122.088 120.400 0.115 0.000 2.117 201 D HA -0.031 4.605 4.640 -0.008 0.000 0.198 201 D C 0.056 176.588 176.300 0.387 0.000 0.982 201 D CA 1.997 56.071 54.000 0.123 0.000 0.828 201 D CB -0.137 40.691 40.800 0.048 0.000 0.967 201 D HN 0.512 nan 8.370 nan 0.000 0.464 202 F N -1.292 118.934 119.950 0.460 0.000 2.779 202 F HA 0.527 5.049 4.527 -0.008 0.000 0.316 202 F C -0.987 174.785 175.800 -0.047 0.000 1.164 202 F CA -1.300 56.902 58.000 0.337 0.000 0.924 202 F CB 1.283 40.421 39.000 0.229 0.000 1.348 202 F HN -0.421 nan 8.300 nan 0.000 0.467 203 E N 1.571 121.782 120.200 0.018 0.000 2.227 203 E HA 0.749 5.094 4.350 -0.008 0.000 0.268 203 E C -1.092 175.383 176.600 -0.209 0.000 0.907 203 E CA -1.003 55.215 56.400 -0.304 0.000 0.786 203 E CB 3.178 32.609 29.700 -0.448 0.000 1.191 203 E HN 0.690 nan 8.360 nan 0.000 0.411 204 I N -2.231 118.229 120.570 -0.184 0.000 3.074 204 I HA 0.579 4.745 4.170 -0.008 0.000 0.310 204 I C -0.720 175.323 176.117 -0.124 0.000 1.153 204 I CA -0.799 60.427 61.300 -0.123 0.000 0.993 204 I CB 2.548 40.526 38.000 -0.035 0.000 1.237 204 I HN 0.164 nan 8.210 nan 0.000 0.443 205 T N 4.415 118.894 114.554 -0.125 0.000 2.791 205 T HA 0.481 4.826 4.350 -0.008 0.000 0.288 205 T C -0.779 173.820 174.700 -0.169 0.000 0.999 205 T CA -0.207 61.752 62.100 -0.236 0.000 0.952 205 T CB 1.239 69.863 68.868 -0.407 0.000 0.938 205 T HN 0.480 nan 8.240 nan 0.000 0.444 206 L N 5.620 126.765 121.223 -0.130 0.000 2.287 206 L HA 0.478 4.813 4.340 -0.008 0.000 0.280 206 L C -0.604 176.270 176.870 0.006 0.000 1.055 206 L CA -0.522 54.287 54.840 -0.052 0.000 0.863 206 L CB -0.077 41.953 42.059 -0.049 0.000 1.245 206 L HN 0.603 nan 8.230 nan 0.000 0.432 207 L N 5.215 126.436 121.223 -0.003 0.000 2.485 207 L HA 0.245 4.581 4.340 -0.008 0.000 0.279 207 L C 0.172 177.108 176.870 0.110 0.000 1.124 207 L CA 0.260 55.108 54.840 0.014 0.000 0.888 207 L CB -0.201 41.826 42.059 -0.053 0.000 1.217 207 L HN 0.569 nan 8.230 nan 0.000 0.464 208 T N 2.876 117.523 114.554 0.155 0.000 2.786 208 T HA 0.354 4.700 4.350 -0.008 0.000 0.283 208 T C -0.383 174.409 174.700 0.153 0.000 0.992 208 T CA -0.383 61.807 62.100 0.151 0.000 0.954 208 T CB 2.201 71.188 68.868 0.198 0.000 0.934 208 T HN 0.243 nan 8.240 nan 0.000 0.440 209 V N 3.528 123.467 119.914 0.042 0.000 2.398 209 V HA 0.679 4.794 4.120 -0.008 0.000 0.286 209 V C -0.165 175.953 176.094 0.039 0.000 1.026 209 V CA -0.359 62.000 62.300 0.098 0.000 0.868 209 V CB 1.732 33.576 31.823 0.035 0.000 0.982 209 V HN 0.872 nan 8.190 nan 0.000 0.443 210 S N 5.788 121.589 115.700 0.168 0.000 2.448 210 S HA 0.858 5.323 4.470 -0.008 0.000 0.320 210 S C -0.196 174.426 174.600 0.037 0.000 1.071 210 S CA 0.238 58.509 58.200 0.118 0.000 1.113 210 S CB 0.705 64.046 63.200 0.235 0.000 0.972 210 S HN 1.355 nan 8.310 nan 0.000 0.465 211 A N 3.736 126.419 122.820 -0.228 0.000 2.504 211 A HA 0.703 5.019 4.320 -0.008 0.000 0.285 211 A C 0.973 178.043 177.584 -0.857 0.000 1.261 211 A CA -0.436 51.176 52.037 -0.708 0.000 0.741 211 A CB 0.319 19.102 19.000 -0.362 0.000 1.327 211 A HN 0.943 nan 8.150 nan 0.000 0.441 212 V N 0.715 120.077 119.914 -0.920 0.000 2.453 212 V HA -0.161 3.954 4.120 -0.008 0.000 0.252 212 V C 1.344 177.350 176.094 -0.146 0.000 1.068 212 V CA 2.983 65.047 62.300 -0.394 0.000 1.070 212 V CB -0.670 31.046 31.823 -0.178 0.000 0.664 212 V HN 0.922 nan 8.190 nan 0.000 0.461 213 D N -1.559 118.761 120.400 -0.133 0.000 2.395 213 D HA 0.364 4.999 4.640 -0.008 0.000 0.226 213 D C 0.821 177.116 176.300 -0.009 0.000 1.146 213 D CA 0.809 54.790 54.000 -0.031 0.000 0.830 213 D CB 0.088 40.890 40.800 0.003 0.000 0.958 213 D HN 0.650 nan 8.370 nan 0.000 0.501 214 G N -0.619 108.141 108.800 -0.068 0.000 2.512 214 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.210 214 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.210 214 G C -0.996 173.810 174.900 -0.156 0.000 1.295 214 G CA -0.329 44.708 45.100 -0.104 0.000 0.934 214 G HN 0.314 nan 8.290 nan 0.000 0.554 215 V N 1.409 121.147 119.914 -0.293 0.000 2.394 215 V HA 0.678 4.793 4.120 -0.008 0.000 0.282 215 V C 0.019 175.651 176.094 -0.771 0.000 1.031 215 V CA -0.314 61.736 62.300 -0.417 0.000 0.881 215 V CB 1.295 32.876 31.823 -0.404 0.000 0.982 215 V HN 0.806 nan 8.190 nan 0.000 0.451 216 H N 3.567 122.321 119.070 -0.528 0.000 2.690 216 H HA 0.690 5.241 4.556 -0.008 0.000 0.368 216 H C -1.100 173.854 175.328 -0.623 0.000 1.150 216 H CA -0.348 55.394 56.048 -0.510 0.000 1.174 216 H CB 1.851 31.472 29.762 -0.234 0.000 1.684 216 H HN 0.521 nan 8.280 nan 0.000 0.538 217 F N 0.311 120.304 119.950 0.072 0.000 2.522 217 F HA 0.451 4.973 4.527 -0.008 0.000 0.324 217 F C -0.003 175.803 175.800 0.011 0.000 1.077 217 F CA -0.795 57.219 58.000 0.023 0.000 0.944 217 F CB 1.208 40.205 39.000 -0.005 0.000 1.175 217 F HN 0.367 nan 8.300 nan 0.000 0.468 218 C N 1.562 120.975 119.300 0.189 0.000 2.362 218 C HA 0.735 5.190 4.460 -0.008 0.000 0.363 218 C C 0.661 175.694 174.990 0.071 0.000 1.220 218 C CA -0.806 58.256 59.018 0.074 0.000 2.379 218 C CB 0.786 28.530 27.740 0.008 0.000 2.351 218 C HN 0.912 nan 8.230 nan 0.000 0.582 219 A N 3.666 126.502 122.820 0.026 0.000 2.483 219 A HA 0.421 4.737 4.320 -0.008 0.000 0.238 219 A C -2.110 175.469 177.584 -0.009 0.000 1.070 219 A CA -0.530 51.515 52.037 0.013 0.000 0.770 219 A CB -0.527 18.476 19.000 0.006 0.000 1.008 219 A HN 0.743 nan 8.150 nan 0.000 0.497 220 P HA 0.126 nan 4.420 nan 0.000 0.265 220 P C -0.660 176.597 177.300 -0.072 0.000 1.193 220 P CA 0.198 63.273 63.100 -0.042 0.000 0.765 220 P CB 0.419 32.108 31.700 -0.019 0.000 0.823 221 V N 4.157 123.997 119.914 -0.123 0.000 2.350 221 V HA 0.467 4.582 4.120 -0.008 0.000 0.276 221 V C 1.142 177.023 176.094 -0.355 0.000 1.028 221 V CA -0.157 62.013 62.300 -0.217 0.000 0.860 221 V CB 0.975 32.681 31.823 -0.196 0.000 0.990 221 V HN 0.746 nan 8.190 nan 0.000 0.453 222 G N 3.519 111.868 108.800 -0.752 0.000 2.477 222 G HA2 0.686 4.641 3.960 -0.008 0.000 0.304 222 G HA3 0.686 4.641 3.960 -0.008 0.000 0.304 222 G C -0.786 173.125 174.900 -1.648 0.000 1.175 222 G CA -0.287 44.178 45.100 -1.058 0.000 0.907 222 G HN 1.073 nan 8.290 nan 0.000 0.509 223 H N -2.150 116.232 119.070 -1.147 0.000 3.003 223 H HA 0.673 5.224 4.556 -0.007 0.000 0.327 223 H C -0.987 174.370 175.328 0.047 0.000 1.353 223 H CA -1.107 54.513 56.048 -0.713 0.000 1.142 223 H CB 1.396 30.995 29.762 -0.272 0.000 1.864 223 H HN 0.576 nan 8.280 nan 0.000 0.529 224 R N 1.959 122.746 120.500 0.478 0.000 2.360 224 R HA 0.294 4.630 4.340 -0.008 0.000 0.318 224 R C -1.095 175.464 176.300 0.431 0.000 0.950 224 R CA -0.846 55.538 56.100 0.473 0.000 0.837 224 R CB 1.058 31.646 30.300 0.481 0.000 1.165 224 R HN 0.649 nan 8.270 nan 0.000 0.458 225 Q N 2.475 122.508 119.800 0.387 0.000 2.230 225 Q HA 0.254 4.590 4.340 -0.008 0.000 0.253 225 Q C -0.976 175.153 176.000 0.215 0.000 0.919 225 Q CA -0.173 55.823 55.803 0.321 0.000 0.908 225 Q CB 2.171 31.110 28.738 0.335 0.000 1.245 225 Q HN 0.666 nan 8.270 nan 0.000 0.437 226 E N 1.621 121.919 120.200 0.162 0.000 2.307 226 E HA 0.113 4.459 4.350 -0.008 0.000 0.280 226 E C -1.298 175.358 176.600 0.094 0.000 0.900 226 E CA -0.274 56.194 56.400 0.114 0.000 0.790 226 E CB 0.821 30.574 29.700 0.088 0.000 1.261 226 E HN 0.522 nan 8.360 nan 0.000 0.405 227 D N 3.572 124.025 120.400 0.089 0.000 2.689 227 D HA -0.192 4.443 4.640 -0.008 0.000 0.237 227 D C 0.630 176.985 176.300 0.091 0.000 1.148 227 D CA 2.318 56.366 54.000 0.081 0.000 0.656 227 D CB -1.202 39.632 40.800 0.058 0.000 1.050 227 D HN 1.017 nan 8.370 nan 0.000 0.426 228 G N 0.205 109.073 108.800 0.113 0.000 2.168 228 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.257 228 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.257 228 G C -0.069 174.894 174.900 0.106 0.000 0.997 228 G CA 0.471 45.640 45.100 0.115 0.000 0.708 228 G HN 0.599 nan 8.290 nan 0.000 0.520 229 D N -1.460 119.006 120.400 0.110 0.000 2.780 229 D HA 0.516 5.152 4.640 -0.008 0.000 0.242 229 D C 0.163 176.547 176.300 0.140 0.000 1.135 229 D CA -0.695 53.365 54.000 0.101 0.000 0.859 229 D CB 0.910 41.736 40.800 0.045 0.000 1.530 229 D HN 0.363 nan 8.370 nan 0.000 0.493 230 Y N 1.389 121.721 120.300 0.055 0.000 2.397 230 Y HA 0.389 4.934 4.550 -0.009 0.000 0.335 230 Y C 0.571 176.535 175.900 0.107 0.000 1.213 230 Y CA -0.144 58.006 58.100 0.083 0.000 1.391 230 Y CB 0.864 39.314 38.460 -0.016 0.000 1.293 230 Y HN 0.248 nan 8.280 nan 0.000 0.557 231 R N 2.116 122.550 120.500 -0.109 0.000 2.167 231 R HA 0.273 4.608 4.340 -0.008 0.000 0.195 231 R C -0.547 175.674 176.300 -0.131 0.000 1.027 231 R CA 0.320 56.314 56.100 -0.176 0.000 1.114 231 R CB -0.223 30.096 30.300 0.030 0.000 1.075 231 R HN 0.850 nan 8.270 nan 0.000 0.538 232 E N -0.228 120.109 120.200 0.229 0.000 2.367 232 E HA 0.466 4.811 4.350 -0.008 0.000 0.273 232 E C -1.165 175.831 176.600 0.660 0.000 0.903 232 E CA -0.611 56.052 56.400 0.439 0.000 0.764 232 E CB 2.399 32.370 29.700 0.452 0.000 1.252 232 E HN 0.081 nan 8.360 nan 0.000 0.446 233 S N 0.045 116.088 115.700 0.571 0.000 2.564 233 S HA 0.866 5.332 4.470 -0.008 0.000 0.274 233 S C -1.602 173.175 174.600 0.295 0.000 1.124 233 S CA -1.117 57.163 58.200 0.134 0.000 0.869 233 S CB 0.880 64.038 63.200 -0.069 0.000 1.105 233 S HN 0.657 nan 8.310 nan 0.000 0.472 234 W N 0.158 121.529 121.300 0.118 0.000 3.075 234 W HA 0.818 5.475 4.660 -0.006 0.000 0.334 234 W C -1.377 175.165 176.519 0.039 0.000 1.243 234 W CA -0.785 56.603 57.345 0.072 0.000 1.170 234 W CB 1.138 30.629 29.460 0.052 0.000 1.452 234 W HN 0.915 nan 8.180 nan 0.000 0.572 235 Q N 2.119 122.063 119.800 0.240 0.000 2.352 235 Q HA 0.439 4.774 4.340 -0.008 0.000 0.270 235 Q C -2.896 173.188 176.000 0.139 0.000 1.006 235 Q CA -1.945 53.931 55.803 0.123 0.000 0.880 235 Q CB 3.643 32.403 28.738 0.038 0.000 1.392 235 Q HN 0.274 nan 8.270 nan 0.000 0.401 236 P HA 0.133 nan 4.420 nan 0.000 0.290 236 P C -1.407 175.966 177.300 0.122 0.000 1.275 236 P CA -0.501 62.646 63.100 0.078 0.000 0.841 236 P CB 1.188 32.915 31.700 0.046 0.000 1.042 237 Q N 1.662 121.512 119.800 0.083 0.000 2.296 237 Q HA 0.083 4.419 4.340 -0.008 0.000 0.262 237 Q C -0.061 175.927 176.000 -0.020 0.000 0.981 237 Q CA 0.175 56.022 55.803 0.073 0.000 0.905 237 Q CB 0.256 28.980 28.738 -0.024 0.000 1.186 237 Q HN 0.289 nan 8.270 nan 0.000 0.399 238 Q N 4.149 123.908 119.800 -0.070 0.000 2.263 238 Q HA 0.186 4.522 4.340 -0.008 0.000 0.289 238 Q C -0.925 175.055 176.000 -0.033 0.000 1.061 238 Q CA 0.763 56.533 55.803 -0.055 0.000 0.927 238 Q CB 0.348 29.042 28.738 -0.073 0.000 1.154 238 Q HN 0.735 nan 8.270 nan 0.000 0.378 239 M N 1.456 121.097 119.600 0.068 0.000 2.520 239 M HA 0.221 4.696 4.480 -0.008 0.000 0.280 239 M C -0.445 175.921 176.300 0.111 0.000 1.232 239 M CA -0.865 54.540 55.300 0.176 0.000 0.892 239 M CB 2.309 35.017 32.600 0.179 0.000 1.728 239 M HN 0.655 nan 8.290 nan 0.000 0.475 240 S N 0.556 116.326 115.700 0.117 0.000 2.572 240 S HA 0.267 4.733 4.470 -0.008 0.000 0.279 240 S C -2.204 172.421 174.600 0.042 0.000 1.341 240 S CA -0.770 57.471 58.200 0.069 0.000 1.043 240 S CB 0.355 63.592 63.200 0.062 0.000 0.887 240 S HN 0.446 nan 8.310 nan 0.000 0.516 241 P HA -0.090 nan 4.420 nan 0.000 0.216 241 P C 1.637 178.938 177.300 0.002 0.000 1.150 241 P CA 0.475 63.582 63.100 0.011 0.000 0.837 241 P CB -0.054 31.653 31.700 0.012 0.000 0.786 242 L N -0.149 121.079 121.223 0.008 0.000 2.027 242 L HA -0.058 4.277 4.340 -0.008 0.000 0.206 242 L C 2.258 179.125 176.870 -0.006 0.000 1.074 242 L CA 2.078 56.919 54.840 0.001 0.000 0.745 242 L CB -1.636 40.428 42.059 0.008 0.000 0.898 242 L HN -0.116 nan 8.230 nan 0.000 0.433 243 A N -0.554 122.272 122.820 0.010 0.000 1.908 243 A HA -0.230 4.086 4.320 -0.008 0.000 0.218 243 A C 2.271 179.845 177.584 -0.018 0.000 1.181 243 A CA 2.058 54.100 52.037 0.007 0.000 0.627 243 A CB -1.102 17.922 19.000 0.040 0.000 0.818 243 A HN 0.500 nan 8.150 nan 0.000 0.445 244 L N -0.029 121.183 121.223 -0.019 0.000 2.017 244 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 244 L C 2.273 179.069 176.870 -0.125 0.000 1.073 244 L CA 2.560 57.361 54.840 -0.065 0.000 0.745 244 L CB -0.699 41.330 42.059 -0.050 0.000 0.894 244 L HN 0.555 nan 8.230 nan 0.000 0.432 245 E N -0.576 119.571 120.200 -0.088 0.000 2.070 245 E HA -0.286 4.059 4.350 -0.008 0.000 0.197 245 E C 2.311 178.848 176.600 -0.105 0.000 1.004 245 E CA 1.693 58.037 56.400 -0.094 0.000 0.805 245 E CB -0.039 29.633 29.700 -0.048 0.000 0.744 245 E HN 0.516 nan 8.360 nan 0.000 0.451 246 R N -0.227 120.228 120.500 -0.076 0.000 2.075 246 R HA -0.092 4.243 4.340 -0.008 0.000 0.232 246 R C 2.381 178.626 176.300 -0.091 0.000 1.126 246 R CA 1.002 57.063 56.100 -0.065 0.000 0.963 246 R CB -0.268 30.010 30.300 -0.038 0.000 0.858 246 R HN 0.110 nan 8.270 nan 0.000 0.435 247 A N 1.243 123.993 122.820 -0.117 0.000 1.902 247 A HA -0.213 4.103 4.320 -0.008 0.000 0.217 247 A C 2.058 179.503 177.584 -0.233 0.000 1.181 247 A CA 1.216 53.168 52.037 -0.142 0.000 0.623 247 A CB -0.366 18.548 19.000 -0.142 0.000 0.818 247 A HN 0.317 nan 8.150 nan 0.000 0.443 248 Q N -0.607 118.963 119.800 -0.383 0.000 2.124 248 Q HA -0.187 4.149 4.340 -0.008 0.000 0.202 248 Q C 2.003 177.857 176.000 -0.243 0.000 0.977 248 Q CA 1.579 56.972 55.803 -0.684 0.000 0.850 248 Q CB -0.156 27.998 28.738 -0.973 0.000 0.901 248 Q HN 0.760 nan 8.270 nan 0.000 0.429 249 E N 0.429 120.547 120.200 -0.137 0.000 2.077 249 E HA -0.177 4.169 4.350 -0.008 0.000 0.193 249 E C 1.972 178.543 176.600 -0.048 0.000 0.989 249 E CA 0.888 57.257 56.400 -0.052 0.000 0.800 249 E CB -0.051 29.619 29.700 -0.050 0.000 0.746 249 E HN 0.357 nan 8.360 nan 0.000 0.452 250 I N 1.070 121.600 120.570 -0.067 0.000 2.179 250 I HA -0.278 3.887 4.170 -0.008 0.000 0.242 250 I C 2.587 178.665 176.117 -0.065 0.000 1.088 250 I CA 0.970 62.227 61.300 -0.071 0.000 1.357 250 I CB -0.337 37.639 38.000 -0.039 0.000 1.051 250 I HN 0.081 nan 8.210 nan 0.000 0.409 251 A N 0.863 123.673 122.820 -0.017 0.000 1.892 251 A HA -0.292 4.024 4.320 -0.008 0.000 0.218 251 A C 2.427 180.041 177.584 0.050 0.000 1.188 251 A CA 2.181 54.251 52.037 0.054 0.000 0.631 251 A CB -0.756 18.331 19.000 0.145 0.000 0.822 251 A HN 0.401 nan 8.150 nan 0.000 0.447 252 R N -0.105 120.472 120.500 0.128 0.000 2.073 252 R HA -0.162 4.174 4.340 -0.008 0.000 0.234 252 R C 2.151 178.415 176.300 -0.061 0.000 1.134 252 R CA 1.917 58.050 56.100 0.055 0.000 0.952 252 R CB -0.293 30.078 30.300 0.119 0.000 0.850 252 R HN 0.517 nan 8.270 nan 0.000 0.433 253 K N -0.057 120.303 120.400 -0.067 0.000 2.032 253 K HA -0.131 4.185 4.320 -0.008 0.000 0.209 253 K C 2.095 178.603 176.600 -0.153 0.000 1.048 253 K CA 1.765 57.989 56.287 -0.104 0.000 0.927 253 K CB -0.201 32.234 32.500 -0.109 0.000 0.712 253 K HN 0.080 nan 8.250 nan 0.000 0.441 254 V N 1.542 121.340 119.914 -0.194 0.000 2.261 254 V HA -0.233 3.882 4.120 -0.008 0.000 0.246 254 V C 2.477 178.418 176.094 -0.255 0.000 1.047 254 V CA 1.992 64.149 62.300 -0.238 0.000 1.015 254 V CB -0.546 31.116 31.823 -0.267 0.000 0.642 254 V HN 0.282 nan 8.190 nan 0.000 0.446 255 V N -1.759 117.943 119.914 -0.353 0.000 2.407 255 V HA -0.181 3.935 4.120 -0.008 0.000 0.248 255 V C 2.326 178.172 176.094 -0.414 0.000 1.055 255 V CA 1.767 63.657 62.300 -0.682 0.000 1.049 255 V CB -0.759 30.411 31.823 -1.088 0.000 0.662 255 V HN 0.361 nan 8.190 nan 0.000 0.455 256 L N 1.166 122.245 121.223 -0.240 0.000 2.046 256 L HA 0.090 4.425 4.340 -0.008 0.000 0.208 256 L C 2.876 179.684 176.870 -0.103 0.000 1.077 256 L CA 2.180 56.940 54.840 -0.133 0.000 0.747 256 L CB -1.618 40.385 42.059 -0.094 0.000 0.896 256 L HN 0.445 nan 8.230 nan 0.000 0.432 257 A N -1.057 121.693 122.820 -0.118 0.000 1.930 257 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 257 A C 2.299 179.849 177.584 -0.055 0.000 1.175 257 A CA 1.391 53.378 52.037 -0.084 0.000 0.627 257 A CB -0.593 18.350 19.000 -0.096 0.000 0.815 257 A HN 0.401 nan 8.150 nan 0.000 0.443 258 L N -1.202 119.983 121.223 -0.063 0.000 2.109 258 L HA 0.171 4.507 4.340 -0.008 0.000 0.207 258 L C 1.444 178.352 176.870 0.063 0.000 1.086 258 L CA 0.607 55.463 54.840 0.027 0.000 0.760 258 L CB -1.039 41.090 42.059 0.117 0.000 0.910 258 L HN 0.643 nan 8.230 nan 0.000 0.437 259 G N -0.912 107.909 108.800 0.036 0.000 2.758 259 G HA2 0.244 4.200 3.960 -0.008 0.000 0.686 259 G HA3 0.244 4.200 3.960 -0.008 0.000 0.686 259 G C 0.066 175.073 174.900 0.177 0.000 1.389 259 G CA -0.475 44.664 45.100 0.066 0.000 0.845 259 G HN 0.827 nan 8.290 nan 0.000 0.572 260 G N -0.947 107.915 108.800 0.104 0.000 2.712 260 G HA2 0.308 4.263 3.960 -0.008 0.000 0.686 260 G HA3 0.308 4.263 3.960 -0.008 0.000 0.686 260 G C -0.451 174.634 174.900 0.309 0.000 1.321 260 G CA 0.133 45.289 45.100 0.093 0.000 0.813 260 G HN 1.853 nan 8.290 nan 0.000 0.599 261 Y N 0.618 121.034 120.300 0.194 0.000 2.304 261 Y HA 0.658 5.203 4.550 -0.007 0.000 0.328 261 Y C 1.243 177.258 175.900 0.193 0.000 1.123 261 Y CA -0.113 58.107 58.100 0.200 0.000 1.218 261 Y CB 1.325 39.867 38.460 0.137 0.000 1.207 261 Y HN 1.689 nan 8.280 nan 0.000 0.495 262 G N 1.320 110.359 108.800 0.399 0.000 2.324 262 G HA2 0.284 4.239 3.960 -0.008 0.000 0.293 262 G HA3 0.284 4.239 3.960 -0.008 0.000 0.293 262 G C -2.401 172.685 174.900 0.310 0.000 1.297 262 G CA -1.174 44.084 45.100 0.263 0.000 0.853 262 G HN 0.616 nan 8.290 nan 0.000 0.535 263 L N -0.010 121.439 121.223 0.377 0.000 2.289 263 L HA 0.858 5.193 4.340 -0.008 0.000 0.285 263 L C -1.133 175.668 176.870 -0.115 0.000 1.049 263 L CA -0.762 54.169 54.840 0.152 0.000 0.804 263 L CB 0.637 42.718 42.059 0.037 0.000 1.195 263 L HN 0.388 nan 8.230 nan 0.000 0.428 264 F N 2.415 122.377 119.950 0.021 0.000 2.508 264 F HA 0.603 5.124 4.527 -0.009 0.000 0.325 264 F C 0.801 176.584 175.800 -0.029 0.000 1.090 264 F CA -0.847 57.158 58.000 0.008 0.000 0.945 264 F CB 1.961 40.986 39.000 0.043 0.000 1.156 264 F HN 0.468 nan 8.300 nan 0.000 0.463 265 G N 2.062 110.934 108.800 0.120 0.000 2.607 265 G HA2 0.499 4.454 3.960 -0.008 0.000 0.332 265 G HA3 0.499 4.454 3.960 -0.008 0.000 0.332 265 G C -1.200 173.666 174.900 -0.057 0.000 1.046 265 G CA -0.444 44.630 45.100 -0.042 0.000 1.099 265 G HN 0.448 nan 8.290 nan 0.000 0.451 266 V N 3.211 123.104 119.914 -0.036 0.000 2.368 266 V HA 0.173 4.289 4.120 -0.008 0.000 0.266 266 V C 0.295 176.286 176.094 -0.171 0.000 1.045 266 V CA -0.488 61.805 62.300 -0.012 0.000 0.899 266 V CB 0.787 32.657 31.823 0.078 0.000 1.006 266 V HN 0.701 nan 8.190 nan 0.000 0.470 267 E N 5.729 125.759 120.200 -0.285 0.000 2.194 267 E HA 0.613 4.958 4.350 -0.008 0.000 0.284 267 E C -0.892 175.358 176.600 -0.583 0.000 1.035 267 E CA -0.215 55.934 56.400 -0.418 0.000 0.836 267 E CB 1.205 30.657 29.700 -0.413 0.000 1.070 267 E HN 0.531 nan 8.360 nan 0.000 0.401 268 L N 2.330 123.216 121.223 -0.561 0.000 2.359 268 L HA 0.584 4.919 4.340 -0.008 0.000 0.256 268 L C -0.939 175.488 176.870 -0.739 0.000 1.026 268 L CA -1.095 53.376 54.840 -0.615 0.000 0.828 268 L CB 1.180 43.074 42.059 -0.275 0.000 1.406 268 L HN 0.380 nan 8.230 nan 0.000 0.413 269 F N 0.403 120.177 119.950 -0.293 0.000 2.508 269 F HA 0.699 5.221 4.527 -0.009 0.000 0.325 269 F C -0.153 175.467 175.800 -0.301 0.000 1.090 269 F CA -1.098 56.634 58.000 -0.447 0.000 0.945 269 F CB 2.049 40.838 39.000 -0.351 0.000 1.156 269 F HN -0.098 nan 8.300 nan 0.000 0.463 270 V N 1.595 121.379 119.914 -0.217 0.000 2.540 270 V HA 0.506 4.621 4.120 -0.008 0.000 0.302 270 V C -0.963 174.943 176.094 -0.313 0.000 1.035 270 V CA -0.814 61.277 62.300 -0.349 0.000 0.873 270 V CB 1.696 33.086 31.823 -0.722 0.000 0.992 270 V HN 0.899 nan 8.190 nan 0.000 0.428 271 C N 4.179 123.395 119.300 -0.140 0.000 2.654 271 C HA 0.823 5.278 4.460 -0.008 0.000 0.315 271 C C 1.121 176.085 174.990 -0.043 0.000 1.054 271 C CA -0.162 58.820 59.018 -0.060 0.000 1.419 271 C CB -0.244 27.505 27.740 0.016 0.000 1.889 271 C HN 1.478 nan 8.230 nan 0.000 0.447 272 G N 3.681 112.461 108.800 -0.033 0.000 2.550 272 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.277 272 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.277 272 G C 0.202 175.107 174.900 0.009 0.000 1.190 272 G CA 0.823 45.930 45.100 0.012 0.000 0.971 272 G HN 0.550 nan 8.290 nan 0.000 0.559 273 D N 2.258 122.668 120.400 0.016 0.000 2.328 273 D HA 0.217 4.852 4.640 -0.008 0.000 0.226 273 D C 0.510 176.811 176.300 0.003 0.000 1.066 273 D CA 0.544 54.553 54.000 0.015 0.000 0.861 273 D CB 0.193 41.004 40.800 0.018 0.000 0.912 273 D HN 0.413 nan 8.370 nan 0.000 0.521 274 E N 0.778 120.976 120.200 -0.003 0.000 2.200 274 E HA 0.291 4.637 4.350 -0.008 0.000 0.283 274 E C -0.102 176.494 176.600 -0.007 0.000 1.015 274 E CA -0.553 55.847 56.400 0.002 0.000 0.819 274 E CB 2.308 32.018 29.700 0.016 0.000 1.081 274 E HN -0.167 nan 8.360 nan 0.000 0.397 275 V N 4.286 124.200 119.914 0.000 0.000 2.495 275 V HA 0.448 4.564 4.120 -0.008 0.000 0.298 275 V C 0.036 176.149 176.094 0.031 0.000 1.031 275 V CA -0.805 61.492 62.300 -0.006 0.000 0.871 275 V CB 1.269 33.074 31.823 -0.031 0.000 0.988 275 V HN 0.484 nan 8.190 nan 0.000 0.432 276 I N 4.533 125.131 120.570 0.046 0.000 2.406 276 I HA 0.389 4.555 4.170 -0.008 0.000 0.290 276 I C -0.405 175.706 176.117 -0.010 0.000 0.999 276 I CA -0.321 61.037 61.300 0.096 0.000 1.124 276 I CB 1.652 39.787 38.000 0.225 0.000 1.289 276 I HN 0.576 nan 8.210 nan 0.000 0.441 277 F N 5.518 125.409 119.950 -0.097 0.000 2.504 277 F HA 0.185 4.706 4.527 -0.010 0.000 0.369 277 F C 1.268 176.945 175.800 -0.204 0.000 1.082 277 F CA 0.669 58.569 58.000 -0.167 0.000 1.216 277 F CB 1.139 40.078 39.000 -0.103 0.000 1.108 277 F HN 0.603 nan 8.300 nan 0.000 0.554 278 S N 3.544 118.517 115.700 -1.212 0.000 2.541 278 S HA 0.225 4.691 4.470 -0.008 0.000 0.219 278 S C -0.206 173.698 174.600 -1.160 0.000 1.025 278 S CA 0.624 58.239 58.200 -0.974 0.000 0.917 278 S CB -0.188 62.414 63.200 -0.996 0.000 0.859 278 S HN 0.857 nan 8.310 nan 0.000 0.584 279 E N -1.085 118.330 120.200 -1.308 0.000 2.435 279 E HA 0.608 4.953 4.350 -0.008 0.000 0.277 279 E C -1.707 174.681 176.600 -0.354 0.000 1.106 279 E CA -1.018 54.950 56.400 -0.721 0.000 0.868 279 E CB 1.462 31.002 29.700 -0.266 0.000 1.454 279 E HN 0.181 nan 8.360 nan 0.000 0.452 280 V N 0.866 120.797 119.914 0.028 0.000 2.851 280 V HA 0.617 4.732 4.120 -0.008 0.000 0.307 280 V C -1.517 174.661 176.094 0.139 0.000 1.129 280 V CA 0.074 62.453 62.300 0.131 0.000 0.932 280 V CB 2.203 34.208 31.823 0.303 0.000 1.024 280 V HN 0.920 nan 8.190 nan 0.000 0.426 281 S N 6.864 122.642 115.700 0.129 0.000 2.457 281 S HA 0.631 5.097 4.470 -0.008 0.000 0.289 281 S C -2.524 172.119 174.600 0.072 0.000 1.163 281 S CA -1.513 56.747 58.200 0.099 0.000 1.078 281 S CB 1.609 64.876 63.200 0.112 0.000 0.987 281 S HN 0.726 nan 8.310 nan 0.000 0.482 282 P HA 0.238 nan 4.420 nan 0.000 0.220 282 P C -0.389 176.681 177.300 -0.382 0.000 1.778 282 P CA -0.181 62.790 63.100 -0.215 0.000 0.912 282 P CB -0.810 30.862 31.700 -0.048 0.000 1.861 283 R N -2.201 118.080 120.500 -0.365 0.000 2.979 283 R HA 0.436 4.772 4.340 -0.008 0.000 0.286 283 R C -3.468 172.600 176.300 -0.387 0.000 0.972 283 R CA -1.924 53.889 56.100 -0.479 0.000 0.828 283 R CB -0.844 29.285 30.300 -0.285 0.000 1.368 283 R HN -0.287 nan 8.270 nan 0.000 0.511 284 P HA 0.005 nan 4.420 nan 0.000 0.266 284 P C -1.074 176.146 177.300 -0.134 0.000 1.195 284 P CA 0.212 63.124 63.100 -0.313 0.000 0.768 284 P CB 0.311 31.805 31.700 -0.343 0.000 0.838 285 H N 2.827 121.762 119.070 -0.225 0.000 2.492 285 H HA 0.084 4.635 4.556 -0.008 0.000 0.345 285 H C 0.719 175.931 175.328 -0.193 0.000 1.136 285 H CA -0.432 55.502 56.048 -0.190 0.000 1.202 285 H CB 1.445 31.082 29.762 -0.209 0.000 1.524 285 H HN 0.398 nan 8.280 nan 0.000 0.506 286 D N 2.306 122.405 120.400 -0.501 0.000 2.172 286 D HA -0.248 4.387 4.640 -0.008 0.000 0.196 286 D C 1.669 177.690 176.300 -0.464 0.000 0.999 286 D CA 2.234 56.051 54.000 -0.305 0.000 0.856 286 D CB -0.863 39.839 40.800 -0.163 0.000 0.934 286 D HN 0.659 nan 8.370 nan 0.000 0.453 287 T N -2.639 111.558 114.554 -0.596 0.000 2.803 287 T HA -0.056 4.289 4.350 -0.008 0.000 0.269 287 T C 2.179 176.666 174.700 -0.355 0.000 1.052 287 T CA 1.373 63.011 62.100 -0.769 0.000 1.136 287 T CB -1.244 67.289 68.868 -0.558 0.000 0.864 287 T HN 0.307 nan 8.240 nan 0.000 0.467 288 G N 0.548 109.236 108.800 -0.187 0.000 2.708 288 G HA2 0.058 4.014 3.960 -0.008 0.000 0.210 288 G HA3 0.058 4.014 3.960 -0.008 0.000 0.210 288 G C 1.406 176.246 174.900 -0.100 0.000 1.141 288 G CA 0.136 45.136 45.100 -0.166 0.000 0.788 288 G HN 0.488 nan 8.290 nan 0.000 0.531 289 M N 0.048 119.654 119.600 0.010 0.000 2.446 289 M HA -0.051 4.425 4.480 -0.008 0.000 0.263 289 M C 2.523 178.924 176.300 0.168 0.000 1.066 289 M CA 0.615 56.040 55.300 0.208 0.000 1.087 289 M CB -0.117 32.654 32.600 0.284 0.000 1.406 289 M HN 0.198 nan 8.290 nan 0.000 0.459 290 V N 0.732 120.701 119.914 0.092 0.000 2.594 290 V HA -0.227 3.888 4.120 -0.008 0.000 0.253 290 V C 2.346 178.492 176.094 0.087 0.000 1.069 290 V CA 2.482 64.846 62.300 0.106 0.000 1.082 290 V CB -0.691 31.185 31.823 0.089 0.000 0.680 290 V HN 0.685 nan 8.190 nan 0.000 0.469 291 T N -2.056 112.520 114.554 0.036 0.000 3.025 291 T HA -0.121 4.225 4.350 -0.008 0.000 0.270 291 T C 1.664 176.412 174.700 0.079 0.000 1.126 291 T CA 1.534 63.643 62.100 0.015 0.000 1.105 291 T CB -0.609 68.214 68.868 -0.075 0.000 0.884 291 T HN 0.508 nan 8.240 nan 0.000 0.522 292 L N -0.666 120.647 121.223 0.150 0.000 2.376 292 L HA 0.335 4.670 4.340 -0.008 0.000 0.219 292 L C 2.281 179.240 176.870 0.148 0.000 1.133 292 L CA 0.896 55.845 54.840 0.182 0.000 0.816 292 L CB -0.189 41.997 42.059 0.212 0.000 0.933 292 L HN 0.346 nan 8.230 nan 0.000 0.449 293 I N -2.212 118.444 120.570 0.143 0.000 4.592 293 I HA -0.057 4.108 4.170 -0.008 0.000 0.329 293 I C 2.041 178.283 176.117 0.208 0.000 1.309 293 I CA 0.374 61.767 61.300 0.155 0.000 1.243 293 I CB 0.530 38.607 38.000 0.129 0.000 1.241 293 I HN 0.126 nan 8.210 nan 0.000 0.434 294 S N -0.476 115.318 115.700 0.157 0.000 2.524 294 S HA 0.245 4.711 4.470 -0.008 0.000 0.216 294 S C 0.640 175.226 174.600 -0.024 0.000 0.987 294 S CA -0.178 58.099 58.200 0.129 0.000 0.909 294 S CB 0.095 63.340 63.200 0.075 0.000 0.781 294 S HN 0.436 nan 8.310 nan 0.000 0.521 295 Q N 0.366 120.123 119.800 -0.072 0.000 2.495 295 Q HA 0.268 4.604 4.340 -0.008 0.000 0.287 295 Q C -0.362 175.494 176.000 -0.241 0.000 1.078 295 Q CA -0.447 55.148 55.803 -0.347 0.000 0.793 295 Q CB 1.614 30.245 28.738 -0.178 0.000 1.459 295 Q HN 0.253 nan 8.270 nan 0.000 0.422 296 D N 0.280 120.459 120.400 -0.368 0.000 2.117 296 D HA -0.097 4.538 4.640 -0.008 0.000 0.198 296 D C 0.326 176.626 176.300 0.001 0.000 0.982 296 D CA 1.252 55.235 54.000 -0.029 0.000 0.828 296 D CB 0.143 40.931 40.800 -0.020 0.000 0.967 296 D HN 0.285 nan 8.370 nan 0.000 0.464 297 L N 1.448 122.634 121.223 -0.062 0.000 2.305 297 L HA 0.310 4.646 4.340 -0.008 0.000 0.284 297 L C 0.516 177.362 176.870 -0.040 0.000 1.013 297 L CA -0.914 53.902 54.840 -0.040 0.000 0.819 297 L CB 1.830 43.847 42.059 -0.069 0.000 1.227 297 L HN -0.013 nan 8.230 nan 0.000 0.417 298 S N 0.691 116.396 115.700 0.008 0.000 2.600 298 S HA 0.074 4.540 4.470 -0.008 0.000 0.265 298 S C 1.096 175.624 174.600 -0.120 0.000 1.325 298 S CA -0.152 58.048 58.200 0.001 0.000 1.002 298 S CB 0.970 64.273 63.200 0.171 0.000 0.921 298 S HN 0.822 nan 8.310 nan 0.000 0.554 299 E N 0.701 120.699 120.200 -0.337 0.000 2.209 299 E HA -0.194 4.151 4.350 -0.008 0.000 0.196 299 E C 1.113 177.436 176.600 -0.461 0.000 0.993 299 E CA 1.280 57.401 56.400 -0.466 0.000 0.819 299 E CB -0.664 28.654 29.700 -0.636 0.000 0.745 299 E HN 0.738 nan 8.360 nan 0.000 0.477 300 F N 1.754 121.708 119.950 0.006 0.000 2.163 300 F HA 0.124 4.645 4.527 -0.009 0.000 0.297 300 F C 2.691 178.507 175.800 0.027 0.000 1.094 300 F CA 0.817 58.837 58.000 0.033 0.000 1.290 300 F CB -0.667 38.342 39.000 0.015 0.000 1.017 300 F HN 0.120 nan 8.300 nan 0.000 0.483 301 A N 0.354 123.250 122.820 0.128 0.000 1.969 301 A HA -0.062 4.254 4.320 -0.008 0.000 0.218 301 A C 2.212 179.767 177.584 -0.048 0.000 1.169 301 A CA 1.198 53.252 52.037 0.027 0.000 0.635 301 A CB -1.057 17.954 19.000 0.019 0.000 0.810 301 A HN 0.406 nan 8.150 nan 0.000 0.445 302 L N -1.751 119.445 121.223 -0.045 0.000 2.093 302 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 302 L C 2.625 179.471 176.870 -0.040 0.000 1.085 302 L CA 1.532 56.334 54.840 -0.064 0.000 0.755 302 L CB -0.575 41.446 42.059 -0.063 0.000 0.904 302 L HN 0.538 nan 8.230 nan 0.000 0.435 303 H N -0.332 118.675 119.070 -0.105 0.000 2.321 303 H HA -0.152 4.399 4.556 -0.008 0.000 0.300 303 H C 2.112 177.292 175.328 -0.246 0.000 1.087 303 H CA 1.928 57.944 56.048 -0.054 0.000 1.319 303 H CB -0.139 29.649 29.762 0.044 0.000 1.379 303 H HN -0.016 nan 8.280 nan 0.000 0.501 304 V N 0.499 120.166 119.914 -0.410 0.000 2.295 304 V HA -0.243 3.873 4.120 -0.008 0.000 0.246 304 V C 2.641 178.206 176.094 -0.883 0.000 1.049 304 V CA 2.104 63.797 62.300 -1.013 0.000 1.024 304 V CB -0.547 30.991 31.823 -0.476 0.000 0.648 304 V HN 0.311 nan 8.190 nan 0.000 0.447 305 R N 1.009 121.242 120.500 -0.445 0.000 2.096 305 R HA -0.194 4.141 4.340 -0.008 0.000 0.240 305 R C 2.156 178.265 176.300 -0.318 0.000 1.139 305 R CA 2.231 58.139 56.100 -0.319 0.000 0.952 305 R CB -0.979 29.199 30.300 -0.204 0.000 0.854 305 R HN 0.454 nan 8.270 nan 0.000 0.436 306 A N 0.310 122.961 122.820 -0.281 0.000 1.858 306 A HA -0.128 4.188 4.320 -0.008 0.000 0.216 306 A C 2.114 179.653 177.584 -0.076 0.000 1.190 306 A CA 1.654 53.581 52.037 -0.183 0.000 0.617 306 A CB -1.062 17.902 19.000 -0.060 0.000 0.827 306 A HN 0.607 nan 8.150 nan 0.000 0.443 307 F N 0.105 119.985 119.950 -0.117 0.000 2.216 307 F HA 0.001 4.524 4.527 -0.005 0.000 0.300 307 F C 1.457 177.200 175.800 -0.095 0.000 1.085 307 F CA 1.045 58.989 58.000 -0.095 0.000 1.326 307 F CB -0.927 37.930 39.000 -0.239 0.000 1.027 307 F HN 0.085 nan 8.300 nan 0.000 0.497 308 L N 0.775 121.808 121.223 -0.317 0.000 2.622 308 L HA 0.181 4.516 4.340 -0.008 0.000 0.233 308 L C 1.789 178.686 176.870 0.045 0.000 1.156 308 L CA 0.795 55.532 54.840 -0.172 0.000 0.866 308 L CB -1.152 40.708 42.059 -0.332 0.000 0.980 308 L HN 0.621 nan 8.230 nan 0.000 0.448 309 G N 0.467 109.321 108.800 0.090 0.000 2.147 309 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.244 309 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.244 309 G C 0.058 174.949 174.900 -0.015 0.000 1.005 309 G CA -0.136 45.042 45.100 0.130 0.000 0.713 309 G HN 0.246 nan 8.290 nan 0.000 0.515 310 L N 0.973 122.137 121.223 -0.097 0.000 2.360 310 L HA 0.546 4.881 4.340 -0.008 0.000 0.271 310 L C -1.608 175.171 176.870 -0.151 0.000 1.057 310 L CA -2.453 52.320 54.840 -0.111 0.000 0.803 310 L CB 1.438 43.421 42.059 -0.127 0.000 1.207 310 L HN -0.066 nan 8.230 nan 0.000 0.445 311 P HA 0.092 nan 4.420 nan 0.000 0.278 311 P C 0.397 177.605 177.300 -0.154 0.000 1.238 311 P CA -0.347 62.671 63.100 -0.136 0.000 0.794 311 P CB 1.733 33.374 31.700 -0.099 0.000 0.955 312 V N 1.962 121.765 119.914 -0.184 0.000 2.426 312 V HA 0.054 4.169 4.120 -0.008 0.000 0.242 312 V C 2.191 178.114 176.094 -0.285 0.000 1.036 312 V CA 2.292 64.455 62.300 -0.227 0.000 1.044 312 V CB -1.569 30.107 31.823 -0.246 0.000 0.688 312 V HN 0.945 nan 8.190 nan 0.000 0.462 313 G N -0.061 108.512 108.800 -0.378 0.000 3.548 313 G HA2 -0.173 3.783 3.960 -0.008 0.000 0.224 313 G HA3 -0.173 3.783 3.960 -0.008 0.000 0.224 313 G C 0.610 175.235 174.900 -0.458 0.000 1.351 313 G CA 0.302 45.199 45.100 -0.339 0.000 0.905 313 G HN 1.557 nan 8.290 nan 0.000 0.561 314 G N -1.118 107.453 108.800 -0.382 0.000 2.601 314 G HA2 0.642 4.597 3.960 -0.008 0.000 0.291 314 G HA3 0.642 4.597 3.960 -0.008 0.000 0.291 314 G C -1.586 173.195 174.900 -0.198 0.000 1.456 314 G CA -0.305 44.628 45.100 -0.278 0.000 0.804 314 G HN 0.923 nan 8.290 nan 0.000 0.499 315 I N 1.206 121.696 120.570 -0.133 0.000 2.447 315 I HA 0.444 4.609 4.170 -0.008 0.000 0.287 315 I C -0.409 175.634 176.117 -0.124 0.000 1.023 315 I CA -1.000 60.228 61.300 -0.120 0.000 1.083 315 I CB 2.063 40.010 38.000 -0.088 0.000 1.245 315 I HN 0.138 nan 8.210 nan 0.000 0.434 316 R N 4.912 125.303 120.500 -0.182 0.000 2.368 316 R HA 0.435 4.771 4.340 -0.008 0.000 0.302 316 R C -0.497 175.552 176.300 -0.418 0.000 1.002 316 R CA -0.703 55.254 56.100 -0.239 0.000 0.929 316 R CB 1.465 31.637 30.300 -0.213 0.000 1.073 316 R HN 0.532 nan 8.270 nan 0.000 0.464 317 Q N 2.556 122.175 119.800 -0.302 0.000 2.322 317 Q HA 0.219 4.554 4.340 -0.008 0.000 0.265 317 Q C -0.756 175.142 176.000 -0.170 0.000 0.985 317 Q CA -0.422 55.225 55.803 -0.260 0.000 0.849 317 Q CB 1.185 29.867 28.738 -0.093 0.000 1.274 317 Q HN 0.656 nan 8.270 nan 0.000 0.449 318 Y N 2.082 122.397 120.300 0.024 0.000 2.881 318 Y HA 0.318 4.863 4.550 -0.007 0.000 0.369 318 Y C 1.273 177.190 175.900 0.028 0.000 1.066 318 Y CA 0.001 58.115 58.100 0.024 0.000 1.616 318 Y CB 0.279 38.754 38.460 0.024 0.000 1.436 318 Y HN 0.903 nan 8.280 nan 0.000 0.505 319 G N 1.066 109.958 108.800 0.153 0.000 2.796 319 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.571 319 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.571 319 G C -2.956 172.007 174.900 0.104 0.000 1.370 319 G CA -1.620 43.546 45.100 0.109 0.000 0.856 319 G HN 0.121 nan 8.290 nan 0.000 0.538 320 P HA 0.399 nan 4.420 nan 0.000 0.260 320 P C 0.147 177.512 177.300 0.107 0.000 1.172 320 P CA 1.382 64.536 63.100 0.090 0.000 0.760 320 P CB 0.650 32.386 31.700 0.061 0.000 0.773 321 A N 2.433 125.335 122.820 0.136 0.000 2.594 321 A HA 0.896 5.212 4.320 -0.008 0.000 0.291 321 A C -1.412 176.288 177.584 0.194 0.000 1.105 321 A CA -0.260 51.864 52.037 0.146 0.000 0.694 321 A CB 1.835 20.918 19.000 0.138 0.000 1.291 321 A HN 0.552 nan 8.150 nan 0.000 0.410 322 A N -0.032 122.900 122.820 0.188 0.000 2.606 322 A HA 0.908 5.223 4.320 -0.008 0.000 0.293 322 A C -0.400 177.314 177.584 0.217 0.000 1.082 322 A CA 0.196 52.380 52.037 0.246 0.000 0.685 322 A CB 1.132 20.285 19.000 0.256 0.000 1.284 322 A HN 2.402 nan 8.150 nan 0.000 0.408 323 S N -0.140 115.719 115.700 0.265 0.000 2.542 323 S HA 0.908 5.373 4.470 -0.008 0.000 0.293 323 S C -0.555 174.210 174.600 0.276 0.000 1.089 323 S CA -0.039 58.318 58.200 0.260 0.000 0.961 323 S CB 1.864 65.247 63.200 0.306 0.000 1.062 323 S HN 2.390 nan 8.310 nan 0.000 0.483 324 A N 2.034 124.962 122.820 0.180 0.000 2.429 324 A HA 0.671 4.987 4.320 -0.008 0.000 0.289 324 A C -0.068 177.525 177.584 0.014 0.000 1.043 324 A CA -0.579 51.513 52.037 0.093 0.000 0.722 324 A CB 0.954 20.005 19.000 0.084 0.000 1.243 324 A HN 1.994 nan 8.150 nan 0.000 0.415 325 V N 0.835 120.689 119.914 -0.100 0.000 2.924 325 V HA 0.576 4.691 4.120 -0.008 0.000 0.305 325 V C 0.071 176.127 176.094 -0.063 0.000 1.073 325 V CA -0.110 62.131 62.300 -0.097 0.000 1.098 325 V CB 0.588 32.280 31.823 -0.217 0.000 1.000 325 V HN 0.594 nan 8.190 nan 0.000 0.484 326 I N 4.474 125.006 120.570 -0.062 0.000 2.347 326 I HA 0.350 4.515 4.170 -0.008 0.000 0.283 326 I C -0.466 175.640 176.117 -0.018 0.000 1.058 326 I CA -0.163 61.105 61.300 -0.054 0.000 1.202 326 I CB 1.248 39.186 38.000 -0.104 0.000 1.386 326 I HN 0.507 nan 8.210 nan 0.000 0.475 327 L N 9.897 131.116 121.223 -0.007 0.000 2.556 327 L HA 0.533 4.869 4.340 -0.008 0.000 0.243 327 L C -2.068 174.809 176.870 0.012 0.000 1.331 327 L CA -1.447 53.398 54.840 0.009 0.000 0.927 327 L CB 0.231 42.283 42.059 -0.012 0.000 1.219 327 L HN 0.274 nan 8.230 nan 0.000 0.490 328 P HA 0.206 nan 4.420 nan 0.000 0.279 328 P C -1.315 175.990 177.300 0.008 0.000 1.282 328 P CA -0.488 62.620 63.100 0.013 0.000 0.788 328 P CB 0.900 32.611 31.700 0.017 0.000 1.139 329 Q N 0.416 120.215 119.800 -0.003 0.000 2.374 329 Q HA 0.576 4.912 4.340 -0.008 0.000 0.250 329 Q C -1.153 174.839 176.000 -0.013 0.000 0.918 329 Q CA -0.507 55.294 55.803 -0.004 0.000 0.778 329 Q CB 0.589 29.325 28.738 -0.002 0.000 1.328 329 Q HN 0.563 nan 8.270 nan 0.000 0.445 330 L N -0.672 120.542 121.223 -0.016 0.000 3.064 330 L HA 0.721 5.056 4.340 -0.008 0.000 0.282 330 L C -1.455 175.401 176.870 -0.024 0.000 1.045 330 L CA -0.923 53.903 54.840 -0.024 0.000 0.986 330 L CB 2.100 44.138 42.059 -0.035 0.000 1.571 330 L HN 0.204 nan 8.230 nan 0.000 0.377 331 T N 1.007 115.545 114.554 -0.027 0.000 2.815 331 T HA 0.719 5.065 4.350 -0.008 0.000 0.289 331 T C -0.797 173.884 174.700 -0.031 0.000 1.000 331 T CA -0.392 61.693 62.100 -0.026 0.000 0.958 331 T CB 1.177 70.032 68.868 -0.021 0.000 0.944 331 T HN 0.813 nan 8.240 nan 0.000 0.442 332 S N 2.473 118.154 115.700 -0.032 0.000 2.578 332 S HA 0.347 4.812 4.470 -0.008 0.000 0.272 332 S C -1.081 173.504 174.600 -0.025 0.000 1.145 332 S CA -0.619 57.560 58.200 -0.036 0.000 0.835 332 S CB 1.655 64.820 63.200 -0.059 0.000 1.104 332 S HN 0.652 nan 8.310 nan 0.000 0.458 333 Q N 1.619 121.408 119.800 -0.020 0.000 2.135 333 Q HA 0.368 4.704 4.340 -0.008 0.000 0.222 333 Q C -0.523 175.476 176.000 -0.002 0.000 0.808 333 Q CA -0.150 55.651 55.803 -0.002 0.000 1.049 333 Q CB 0.547 29.288 28.738 0.005 0.000 1.168 333 Q HN 0.447 nan 8.270 nan 0.000 0.483 334 N N 0.250 118.935 118.700 -0.025 0.000 2.639 334 N HA 0.089 4.825 4.740 -0.008 0.000 0.265 334 N C -1.436 174.024 175.510 -0.083 0.000 1.689 334 N CA -0.017 53.015 53.050 -0.031 0.000 0.813 334 N CB 0.938 39.410 38.487 -0.025 0.000 1.353 334 N HN -0.144 nan 8.380 nan 0.000 0.510 335 V N 1.303 121.145 119.914 -0.119 0.000 2.655 335 V HA 0.298 4.414 4.120 -0.008 0.000 0.300 335 V C 0.948 176.793 176.094 -0.417 0.000 1.044 335 V CA 0.220 62.343 62.300 -0.295 0.000 1.095 335 V CB 0.736 32.352 31.823 -0.345 0.000 0.952 335 V HN 0.586 nan 8.190 nan 0.000 0.485 336 T N 1.741 115.975 114.554 -0.533 0.000 2.916 336 T HA 0.783 5.128 4.350 -0.008 0.000 0.292 336 T C -1.044 173.257 174.700 -0.665 0.000 1.055 336 T CA -0.634 61.217 62.100 -0.416 0.000 1.009 336 T CB 1.689 70.466 68.868 -0.152 0.000 1.118 336 T HN 0.183 nan 8.240 nan 0.000 0.497 337 F N 0.851 120.786 119.950 -0.024 0.000 2.499 337 F HA 0.567 5.089 4.527 -0.008 0.000 0.333 337 F C 0.063 175.847 175.800 -0.028 0.000 1.138 337 F CA -0.885 57.095 58.000 -0.033 0.000 0.945 337 F CB 1.733 40.705 39.000 -0.047 0.000 1.181 337 F HN 0.591 nan 8.300 nan 0.000 0.435 338 D N 0.948 121.405 120.400 0.095 0.000 2.384 338 D HA 0.286 4.921 4.640 -0.008 0.000 0.250 338 D C 0.367 176.696 176.300 0.048 0.000 1.029 338 D CA -0.259 53.774 54.000 0.054 0.000 0.990 338 D CB 1.141 41.950 40.800 0.014 0.000 1.175 338 D HN 0.509 nan 8.370 nan 0.000 0.532 339 N N 0.393 119.111 118.700 0.030 0.000 2.782 339 N HA -0.188 4.548 4.740 -0.008 0.000 0.251 339 N C 0.672 176.194 175.510 0.021 0.000 1.101 339 N CA 0.905 53.967 53.050 0.020 0.000 0.764 339 N CB -1.149 37.344 38.487 0.010 0.000 1.122 339 N HN 0.153 nan 8.380 nan 0.000 0.561 340 V N 0.752 120.683 119.914 0.028 0.000 2.469 340 V HA -0.312 3.803 4.120 -0.008 0.000 0.251 340 V C 2.585 178.684 176.094 0.009 0.000 1.064 340 V CA 2.288 64.597 62.300 0.015 0.000 1.066 340 V CB -0.496 31.336 31.823 0.014 0.000 0.667 340 V HN 0.680 nan 8.190 nan 0.000 0.461 341 Q N 0.321 120.129 119.800 0.014 0.000 2.297 341 Q HA -0.223 4.112 4.340 -0.008 0.000 0.208 341 Q C 1.173 177.186 176.000 0.020 0.000 0.981 341 Q CA 1.692 57.504 55.803 0.014 0.000 0.876 341 Q CB -0.644 28.102 28.738 0.015 0.000 0.921 341 Q HN 0.628 nan 8.270 nan 0.000 0.446 342 N N 0.052 118.766 118.700 0.023 0.000 2.268 342 N HA 0.231 4.966 4.740 -0.008 0.000 0.204 342 N C 0.311 175.847 175.510 0.042 0.000 1.124 342 N CA 0.683 53.756 53.050 0.039 0.000 0.838 342 N CB 1.016 39.527 38.487 0.040 0.000 0.994 342 N HN 0.403 nan 8.380 nan 0.000 0.489 343 A N -0.092 122.742 122.820 0.023 0.000 2.469 343 A HA 0.249 4.564 4.320 -0.008 0.000 0.245 343 A C 0.597 178.191 177.584 0.018 0.000 1.221 343 A CA -0.100 51.947 52.037 0.016 0.000 0.946 343 A CB 0.371 19.364 19.000 -0.013 0.000 1.049 343 A HN 0.028 nan 8.150 nan 0.000 0.529 344 V N -4.264 115.662 119.914 0.019 0.000 3.040 344 V HA 1.025 5.141 4.120 -0.008 0.000 0.312 344 V C 0.006 176.112 176.094 0.020 0.000 1.115 344 V CA -0.000 62.309 62.300 0.015 0.000 0.998 344 V CB 1.219 33.044 31.823 0.003 0.000 1.042 344 V HN 1.206 nan 8.190 nan 0.000 0.433 345 G N 0.536 109.345 108.800 0.016 0.000 2.367 345 G HA2 0.656 4.612 3.960 -0.008 0.000 0.272 345 G HA3 0.656 4.612 3.960 -0.008 0.000 0.272 345 G C -0.349 174.558 174.900 0.011 0.000 1.271 345 G CA -0.136 44.972 45.100 0.014 0.000 0.893 345 G HN 1.921 nan 8.290 nan 0.000 0.485 346 A N -0.082 122.743 122.820 0.007 0.000 2.511 346 A HA 0.483 4.798 4.320 -0.008 0.000 0.242 346 A C 0.825 178.414 177.584 0.009 0.000 1.069 346 A CA 1.262 53.301 52.037 0.004 0.000 0.763 346 A CB -0.327 18.673 19.000 -0.000 0.000 1.001 346 A HN 1.392 nan 8.150 nan 0.000 0.498 347 D N -1.530 118.875 120.400 0.008 0.000 2.882 347 D HA -0.182 4.454 4.640 -0.008 0.000 0.229 347 D C -0.487 175.831 176.300 0.031 0.000 1.167 347 D CA 1.722 55.732 54.000 0.018 0.000 0.759 347 D CB -1.249 39.561 40.800 0.017 0.000 1.088 347 D HN 0.498 nan 8.370 nan 0.000 0.425 348 L N 0.213 121.453 121.223 0.028 0.000 2.516 348 L HA 0.355 4.690 4.340 -0.008 0.000 0.267 348 L C -1.059 175.828 176.870 0.028 0.000 0.957 348 L CA -0.175 54.687 54.840 0.036 0.000 0.860 348 L CB 1.863 43.944 42.059 0.036 0.000 1.265 348 L HN -0.040 nan 8.230 nan 0.000 0.403 349 Q N 4.829 124.648 119.800 0.032 0.000 2.495 349 Q HA 0.822 5.158 4.340 -0.008 0.000 0.287 349 Q C -1.274 174.730 176.000 0.006 0.000 1.078 349 Q CA -0.887 54.926 55.803 0.018 0.000 0.793 349 Q CB 3.219 31.973 28.738 0.027 0.000 1.459 349 Q HN 0.704 nan 8.270 nan 0.000 0.422 350 I N -2.748 117.807 120.570 -0.024 0.000 2.865 350 I HA 0.717 4.882 4.170 -0.008 0.000 0.302 350 I C -1.261 174.798 176.117 -0.096 0.000 1.140 350 I CA -1.157 60.104 61.300 -0.065 0.000 1.021 350 I CB 2.159 40.097 38.000 -0.105 0.000 1.233 350 I HN 0.296 nan 8.210 nan 0.000 0.427 351 R N 4.614 125.024 120.500 -0.150 0.000 2.599 351 R HA 0.709 5.044 4.340 -0.008 0.000 0.295 351 R C -1.513 174.507 176.300 -0.466 0.000 0.963 351 R CA -0.829 55.163 56.100 -0.180 0.000 0.883 351 R CB 2.158 32.458 30.300 0.001 0.000 1.171 351 R HN 0.717 nan 8.270 nan 0.000 0.450 352 L N 3.893 124.846 121.223 -0.449 0.000 2.343 352 L HA 0.369 4.705 4.340 -0.008 0.000 0.278 352 L C 0.565 177.229 176.870 -0.343 0.000 0.996 352 L CA -0.554 53.901 54.840 -0.641 0.000 0.831 352 L CB 1.153 42.785 42.059 -0.712 0.000 1.232 352 L HN 0.490 nan 8.230 nan 0.000 0.413 353 F N 1.458 121.299 119.950 -0.181 0.000 2.269 353 F HA 0.007 4.530 4.527 -0.006 0.000 0.301 353 F C 1.983 177.666 175.800 -0.194 0.000 1.082 353 F CA 0.730 58.640 58.000 -0.150 0.000 1.360 353 F CB -0.667 38.270 39.000 -0.105 0.000 1.041 353 F HN 0.773 nan 8.300 nan 0.000 0.512 354 G N -0.132 108.678 108.800 0.017 0.000 2.157 354 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.248 354 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.248 354 G C 0.346 175.273 174.900 0.045 0.000 0.979 354 G CA -0.150 44.925 45.100 -0.042 0.000 0.650 354 G HN 0.377 nan 8.290 nan 0.000 0.529 355 K N 0.952 121.433 120.400 0.135 0.000 2.472 355 K HA 0.230 4.545 4.320 -0.008 0.000 0.280 355 K C -0.669 176.045 176.600 0.191 0.000 1.028 355 K CA -0.527 55.872 56.287 0.187 0.000 1.045 355 K CB 1.182 33.795 32.500 0.189 0.000 0.902 355 K HN 0.127 nan 8.250 nan 0.000 0.478 356 P HA -0.191 nan 4.420 nan 0.000 0.218 356 P C -0.435 176.925 177.300 0.100 0.000 1.149 356 P CA 1.442 64.646 63.100 0.173 0.000 0.817 356 P CB 0.216 32.038 31.700 0.204 0.000 0.785 357 E N -1.682 118.558 120.200 0.066 0.000 2.447 357 E HA 0.670 5.016 4.350 -0.008 0.000 0.279 357 E C -1.380 175.219 176.600 -0.002 0.000 1.053 357 E CA -1.147 55.265 56.400 0.019 0.000 0.840 357 E CB 1.449 31.149 29.700 0.001 0.000 1.409 357 E HN -0.044 nan 8.360 nan 0.000 0.461 358 I N 0.389 120.951 120.570 -0.014 0.000 2.827 358 I HA 0.436 4.602 4.170 -0.008 0.000 0.298 358 I C -2.056 174.046 176.117 -0.025 0.000 1.235 358 I CA -0.480 60.810 61.300 -0.018 0.000 1.021 358 I CB 2.368 40.367 38.000 -0.003 0.000 1.259 358 I HN 0.724 nan 8.210 nan 0.000 0.427 359 D N 5.093 125.478 120.400 -0.026 0.000 2.823 359 D HA 0.586 5.221 4.640 -0.008 0.000 0.255 359 D C -0.285 176.004 176.300 -0.018 0.000 1.257 359 D CA 0.924 54.910 54.000 -0.023 0.000 0.803 359 D CB 0.723 41.507 40.800 -0.027 0.000 1.384 359 D HN 1.074 nan 8.370 nan 0.000 0.541 360 G N 0.577 109.369 108.800 -0.013 0.000 2.295 360 G HA2 0.069 4.024 3.960 -0.008 0.000 0.195 360 G HA3 0.069 4.024 3.960 -0.008 0.000 0.195 360 G C -0.895 174.004 174.900 -0.002 0.000 1.269 360 G CA -0.316 44.780 45.100 -0.007 0.000 1.170 360 G HN 0.488 nan 8.290 nan 0.000 0.511 361 S N 0.260 115.962 115.700 0.004 0.000 2.474 361 S HA 0.659 5.124 4.470 -0.008 0.000 0.276 361 S C 0.193 174.803 174.600 0.017 0.000 1.227 361 S CA 0.159 58.366 58.200 0.011 0.000 1.050 361 S CB 0.333 63.542 63.200 0.014 0.000 0.939 361 S HN 0.774 nan 8.310 nan 0.000 0.490 362 R N 3.236 123.752 120.500 0.027 0.000 2.668 362 R HA 0.332 4.668 4.340 -0.008 0.000 0.272 362 R C -1.038 175.305 176.300 0.073 0.000 1.019 362 R CA -0.835 55.291 56.100 0.043 0.000 0.894 362 R CB 1.234 31.555 30.300 0.035 0.000 1.228 362 R HN 0.642 nan 8.270 nan 0.000 0.460 363 R N 4.617 125.181 120.500 0.106 0.000 2.248 363 R HA 0.166 4.502 4.340 -0.008 0.000 0.337 363 R C 0.336 176.788 176.300 0.253 0.000 1.085 363 R CA 0.081 56.281 56.100 0.166 0.000 0.934 363 R CB 0.360 30.785 30.300 0.209 0.000 1.034 363 R HN 0.605 nan 8.270 nan 0.000 0.465 364 L N 2.890 124.187 121.223 0.123 0.000 2.554 364 L HA 0.334 4.669 4.340 -0.008 0.000 0.225 364 L C 1.057 177.613 176.870 -0.522 0.000 1.104 364 L CA 0.154 55.025 54.840 0.052 0.000 0.866 364 L CB 0.555 42.734 42.059 0.199 0.000 1.047 364 L HN 0.773 nan 8.230 nan 0.000 0.468 365 G N -0.798 107.521 108.800 -0.801 0.000 2.489 365 G HA2 0.463 4.419 3.960 -0.008 0.000 0.305 365 G HA3 0.463 4.419 3.960 -0.008 0.000 0.305 365 G C -2.095 172.427 174.900 -0.630 0.000 1.311 365 G CA -0.248 44.026 45.100 -1.376 0.000 0.813 365 G HN -0.287 nan 8.290 nan 0.000 0.480 366 V N -0.947 118.728 119.914 -0.399 0.000 3.048 366 V HA 0.819 4.934 4.120 -0.008 0.000 0.303 366 V C -0.841 175.225 176.094 -0.046 0.000 1.214 366 V CA 0.060 62.327 62.300 -0.055 0.000 0.984 366 V CB 1.841 33.783 31.823 0.199 0.000 1.054 366 V HN 2.112 nan 8.190 nan 0.000 0.430 367 A N 6.026 128.853 122.820 0.011 0.000 2.324 367 A HA 0.948 5.264 4.320 -0.008 0.000 0.330 367 A C -1.289 176.342 177.584 0.080 0.000 1.165 367 A CA -0.586 51.465 52.037 0.024 0.000 0.813 367 A CB 1.117 20.130 19.000 0.021 0.000 1.197 367 A HN 0.890 nan 8.150 nan 0.000 0.484 368 L N 1.468 122.737 121.223 0.077 0.000 2.385 368 L HA 0.810 5.146 4.340 -0.008 0.000 0.273 368 L C 0.112 177.035 176.870 0.089 0.000 0.990 368 L CA -0.362 54.539 54.840 0.102 0.000 0.821 368 L CB 2.083 44.205 42.059 0.104 0.000 1.279 368 L HN 0.860 nan 8.230 nan 0.000 0.412 369 A N 1.292 124.174 122.820 0.103 0.000 2.587 369 A HA 0.924 5.240 4.320 -0.008 0.000 0.293 369 A C -0.625 177.015 177.584 0.094 0.000 1.087 369 A CA -0.491 51.599 52.037 0.087 0.000 0.692 369 A CB 2.115 21.164 19.000 0.082 0.000 1.291 369 A HN 0.628 nan 8.150 nan 0.000 0.407 370 T N -1.463 113.136 114.554 0.075 0.000 2.916 370 T HA 0.971 5.316 4.350 -0.008 0.000 0.292 370 T C -0.238 174.494 174.700 0.054 0.000 1.055 370 T CA -0.031 62.114 62.100 0.076 0.000 1.009 370 T CB 1.725 70.641 68.868 0.079 0.000 1.118 370 T HN 2.437 nan 8.240 nan 0.000 0.497 371 A N 0.727 123.578 122.820 0.050 0.000 2.493 371 A HA 0.692 5.007 4.320 -0.008 0.000 0.300 371 A C 0.419 178.021 177.584 0.029 0.000 1.152 371 A CA -0.600 51.455 52.037 0.031 0.000 0.643 371 A CB 0.393 19.406 19.000 0.022 0.000 1.316 371 A HN 0.647 nan 8.150 nan 0.000 0.469 372 E N 0.242 120.452 120.200 0.016 0.000 2.274 372 E HA 0.025 4.370 4.350 -0.008 0.000 0.194 372 E C 0.714 177.321 176.600 0.011 0.000 0.996 372 E CA 1.485 57.893 56.400 0.014 0.000 0.840 372 E CB 0.012 29.715 29.700 0.006 0.000 0.772 372 E HN 0.714 nan 8.360 nan 0.000 0.491 373 S N -1.585 114.118 115.700 0.005 0.000 2.569 373 S HA 0.343 4.809 4.470 -0.008 0.000 0.280 373 S C 0.949 175.544 174.600 -0.008 0.000 1.111 373 S CA -0.775 57.422 58.200 -0.006 0.000 0.887 373 S CB 2.024 65.210 63.200 -0.023 0.000 1.095 373 S HN -0.186 nan 8.310 nan 0.000 0.476 374 V N 2.186 122.088 119.914 -0.019 0.000 2.392 374 V HA -0.135 3.981 4.120 -0.008 0.000 0.249 374 V C 2.418 178.452 176.094 -0.100 0.000 1.059 374 V CA 2.023 64.306 62.300 -0.028 0.000 1.051 374 V CB -0.698 31.101 31.823 -0.040 0.000 0.658 374 V HN 0.794 nan 8.190 nan 0.000 0.455 375 V N 0.163 119.999 119.914 -0.130 0.000 2.343 375 V HA -0.260 3.856 4.120 -0.008 0.000 0.247 375 V C 2.231 178.276 176.094 -0.081 0.000 1.051 375 V CA 2.317 64.530 62.300 -0.145 0.000 1.036 375 V CB -0.588 31.157 31.823 -0.130 0.000 0.654 375 V HN 0.586 nan 8.190 nan 0.000 0.451 376 D N 0.008 120.379 120.400 -0.048 0.000 2.183 376 D HA -0.052 4.583 4.640 -0.008 0.000 0.203 376 D C 2.198 178.497 176.300 -0.003 0.000 0.969 376 D CA 1.394 55.379 54.000 -0.026 0.000 0.842 376 D CB -0.311 40.478 40.800 -0.017 0.000 0.957 376 D HN 0.433 nan 8.370 nan 0.000 0.484 377 A N 0.930 123.757 122.820 0.011 0.000 1.883 377 A HA -0.166 4.150 4.320 -0.008 0.000 0.217 377 A C 2.350 179.972 177.584 0.065 0.000 1.186 377 A CA 1.004 53.071 52.037 0.050 0.000 0.624 377 A CB -0.789 18.258 19.000 0.080 0.000 0.822 377 A HN 0.185 nan 8.150 nan 0.000 0.444 378 I N -0.554 120.040 120.570 0.039 0.000 2.127 378 I HA -0.298 3.868 4.170 -0.008 0.000 0.241 378 I C 2.609 178.754 176.117 0.047 0.000 1.075 378 I CA 1.999 63.328 61.300 0.048 0.000 1.334 378 I CB -0.387 37.572 38.000 -0.069 0.000 1.040 378 I HN 0.481 nan 8.210 nan 0.000 0.405 379 E N 1.432 121.641 120.200 0.014 0.000 2.085 379 E HA -0.275 4.071 4.350 -0.008 0.000 0.194 379 E C 2.218 178.858 176.600 0.067 0.000 0.994 379 E CA 1.585 58.004 56.400 0.031 0.000 0.801 379 E CB -0.243 29.456 29.700 -0.001 0.000 0.743 379 E HN 0.228 nan 8.360 nan 0.000 0.453 380 R N -0.318 120.213 120.500 0.051 0.000 2.083 380 R HA -0.147 4.189 4.340 -0.008 0.000 0.237 380 R C 2.252 178.615 176.300 0.105 0.000 1.137 380 R CA 1.678 57.817 56.100 0.064 0.000 0.951 380 R CB -0.512 29.812 30.300 0.041 0.000 0.851 380 R HN 0.281 nan 8.270 nan 0.000 0.434 381 A N 0.955 123.833 122.820 0.098 0.000 1.858 381 A HA -0.183 4.132 4.320 -0.008 0.000 0.216 381 A C 2.029 179.670 177.584 0.095 0.000 1.190 381 A CA 1.674 53.773 52.037 0.102 0.000 0.617 381 A CB -0.417 18.657 19.000 0.125 0.000 0.827 381 A HN 0.332 nan 8.150 nan 0.000 0.443 382 K N -1.491 118.968 120.400 0.098 0.000 2.009 382 K HA -0.242 4.074 4.320 -0.008 0.000 0.210 382 K C 2.104 178.743 176.600 0.066 0.000 1.049 382 K CA 1.948 58.281 56.287 0.077 0.000 0.929 382 K CB -0.392 32.153 32.500 0.075 0.000 0.714 382 K HN 0.742 nan 8.250 nan 0.000 0.440 383 H N 0.209 119.289 119.070 0.017 0.000 2.319 383 H HA -0.134 4.417 4.556 -0.007 0.000 0.299 383 H C 1.781 177.115 175.328 0.010 0.000 1.092 383 H CA 2.146 58.200 56.048 0.011 0.000 1.302 383 H CB -0.134 29.633 29.762 0.008 0.000 1.373 383 H HN 0.271 nan 8.280 nan 0.000 0.497 384 A N 0.833 123.708 122.820 0.091 0.000 1.877 384 A HA -0.118 4.197 4.320 -0.008 0.000 0.216 384 A C 2.641 180.202 177.584 -0.039 0.000 1.186 384 A CA 1.884 53.940 52.037 0.031 0.000 0.620 384 A CB -1.464 17.577 19.000 0.067 0.000 0.822 384 A HN 0.645 nan 8.150 nan 0.000 0.443 385 A N -0.567 122.239 122.820 -0.024 0.000 1.908 385 A HA 0.066 4.381 4.320 -0.008 0.000 0.218 385 A C 2.371 179.919 177.584 -0.060 0.000 1.181 385 A CA 1.988 54.002 52.037 -0.038 0.000 0.627 385 A CB -1.361 17.625 19.000 -0.022 0.000 0.818 385 A HN 0.825 nan 8.150 nan 0.000 0.445 386 G N -1.707 107.036 108.800 -0.094 0.000 2.509 386 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.218 386 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.218 386 G C 1.451 176.262 174.900 -0.148 0.000 1.124 386 G CA 0.684 45.712 45.100 -0.120 0.000 0.776 386 G HN 0.472 nan 8.290 nan 0.000 0.547 387 Q N -0.003 119.691 119.800 -0.177 0.000 2.331 387 Q HA 0.082 4.417 4.340 -0.008 0.000 0.203 387 Q C 1.062 177.030 176.000 -0.054 0.000 0.944 387 Q CA 0.096 55.818 55.803 -0.136 0.000 0.892 387 Q CB 0.018 28.679 28.738 -0.128 0.000 0.983 387 Q HN 0.321 nan 8.270 nan 0.000 0.482 388 V N 2.832 122.726 119.914 -0.032 0.000 2.529 388 V HA -0.023 4.092 4.120 -0.008 0.000 0.292 388 V C 0.433 176.545 176.094 0.031 0.000 1.028 388 V CA 0.354 62.666 62.300 0.019 0.000 1.074 388 V CB 0.281 32.126 31.823 0.036 0.000 0.958 388 V HN 0.055 nan 8.190 nan 0.000 0.481 389 K N 4.220 124.642 120.400 0.038 0.000 2.264 389 K HA 0.478 4.793 4.320 -0.008 0.000 0.277 389 K C -0.876 175.726 176.600 0.002 0.000 1.067 389 K CA -0.492 55.801 56.287 0.010 0.000 0.900 389 K CB 1.561 34.059 32.500 -0.005 0.000 1.124 389 K HN 0.487 nan 8.250 nan 0.000 0.469 390 V N 4.440 124.340 119.914 -0.023 0.000 2.385 390 V HA 0.111 4.226 4.120 -0.008 0.000 0.269 390 V C 0.034 176.034 176.094 -0.155 0.000 1.043 390 V CA -0.553 61.673 62.300 -0.123 0.000 0.906 390 V CB 0.787 32.572 31.823 -0.062 0.000 0.995 390 V HN 0.705 nan 8.190 nan 0.000 0.467 391 Q N 2.590 122.253 119.800 -0.229 0.000 2.266 391 Q HA 0.683 5.019 4.340 -0.008 0.000 0.261 391 Q C 0.339 176.227 176.000 -0.186 0.000 0.985 391 Q CA -0.494 55.208 55.803 -0.168 0.000 0.873 391 Q CB 2.486 31.142 28.738 -0.136 0.000 1.306 391 Q HN 0.855 nan 8.270 nan 0.000 0.447 392 G N 0.000 108.727 108.800 -0.122 0.000 5.446 392 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 392 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 392 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925