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 1kj8_1_A 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 QQGXXXXXGR 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 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.110 62.100 0.016 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 L N 3.927 125.154 121.223 0.006 0.000 2.313 3 L HA 0.812 5.152 4.340 0.001 0.000 0.283 3 L C -1.449 175.413 176.870 -0.013 0.000 1.013 3 L CA -0.554 54.282 54.840 -0.007 0.000 0.816 3 L CB 0.880 42.932 42.059 -0.012 0.000 1.236 3 L HN 0.658 nan 8.230 nan 0.000 0.419 4 L N 4.806 126.019 121.223 -0.017 0.000 2.346 4 L HA 0.726 5.067 4.340 0.001 0.000 0.276 4 L C 0.703 177.558 176.870 -0.025 0.000 1.006 4 L CA -0.646 54.182 54.840 -0.020 0.000 0.817 4 L CB 1.758 43.809 42.059 -0.013 0.000 1.272 4 L HN 0.741 nan 8.230 nan 0.000 0.421 5 G N 0.944 109.724 108.800 -0.034 0.000 2.510 5 G HA2 0.481 4.441 3.960 0.001 0.000 0.280 5 G HA3 0.481 4.441 3.960 0.001 0.000 0.280 5 G C -0.647 174.245 174.900 -0.012 0.000 1.386 5 G CA -0.260 44.825 45.100 -0.025 0.000 1.047 5 G HN 0.447 nan 8.290 nan 0.000 0.527 6 T N 0.605 115.152 114.554 -0.011 0.000 2.779 6 T HA 0.572 4.923 4.350 0.001 0.000 0.280 6 T C 0.519 175.204 174.700 -0.026 0.000 0.987 6 T CA 0.064 62.159 62.100 -0.008 0.000 0.966 6 T CB 1.232 70.098 68.868 -0.004 0.000 0.933 6 T HN 0.838 nan 8.240 nan 0.000 0.442 7 A N 3.474 126.271 122.820 -0.039 0.000 2.565 7 A HA 0.403 4.723 4.320 0.001 0.000 0.237 7 A C 1.289 178.788 177.584 -0.143 0.000 1.053 7 A CA 0.229 52.181 52.037 -0.142 0.000 0.755 7 A CB -0.697 18.163 19.000 -0.234 0.000 0.980 7 A HN 1.179 nan 8.150 nan 0.000 0.506 8 L N -0.729 120.388 121.223 -0.177 0.000 4.800 8 L HA -0.193 4.147 4.340 0.001 0.000 0.400 8 L C 0.733 177.577 176.870 -0.043 0.000 0.857 8 L CA 0.944 55.721 54.840 -0.104 0.000 1.908 8 L CB -1.236 40.782 42.059 -0.069 0.000 1.598 8 L HN 0.803 nan 8.230 nan 0.000 0.593 9 R N 0.374 120.854 120.500 -0.033 0.000 2.549 9 R HA 0.385 4.726 4.340 0.001 0.000 0.267 9 R C -1.366 174.933 176.300 -0.002 0.000 1.045 9 R CA -2.040 54.052 56.100 -0.013 0.000 1.115 9 R CB -0.225 30.070 30.300 -0.008 0.000 1.121 9 R HN -0.226 nan 8.270 nan 0.000 0.543 10 P HA -0.094 nan 4.420 nan 0.000 0.218 10 P C 0.494 177.809 177.300 0.025 0.000 1.148 10 P CA 1.486 64.594 63.100 0.013 0.000 0.822 10 P CB 0.197 31.903 31.700 0.010 0.000 0.784 11 A N -1.158 121.671 122.820 0.016 0.000 2.370 11 A HA 0.493 4.813 4.320 0.001 0.000 0.238 11 A C 0.973 178.561 177.584 0.008 0.000 1.289 11 A CA -0.049 51.997 52.037 0.014 0.000 0.885 11 A CB -1.071 17.928 19.000 -0.002 0.000 0.961 11 A HN 0.203 nan 8.150 nan 0.000 0.499 12 A N 0.174 123.009 122.820 0.025 0.000 2.587 12 A HA 0.378 4.698 4.320 0.001 0.000 0.233 12 A C 0.585 178.197 177.584 0.047 0.000 1.049 12 A CA 0.652 52.703 52.037 0.023 0.000 0.754 12 A CB -0.237 18.768 19.000 0.008 0.000 0.977 12 A HN 0.337 nan 8.150 nan 0.000 0.509 13 T N 3.767 118.324 114.554 0.004 0.000 2.728 13 T HA 0.381 4.732 4.350 0.001 0.000 0.296 13 T C 0.205 175.049 174.700 0.240 0.000 0.940 13 T CA 0.010 62.099 62.100 -0.019 0.000 1.013 13 T CB 0.119 68.986 68.868 -0.001 0.000 0.912 13 T HN 0.588 nan 8.240 nan 0.000 0.484 14 R N 2.367 123.221 120.500 0.590 0.000 2.338 14 R HA 0.604 4.944 4.340 0.001 0.000 0.317 14 R C -1.008 175.494 176.300 0.336 0.000 0.968 14 R CA -0.684 55.625 56.100 0.347 0.000 0.849 14 R CB 1.632 32.035 30.300 0.173 0.000 1.128 14 R HN 0.349 nan 8.270 nan 0.000 0.448 15 V N 4.843 124.909 119.914 0.254 0.000 2.417 15 V HA 0.371 4.492 4.120 0.001 0.000 0.291 15 V C -0.184 175.988 176.094 0.131 0.000 1.024 15 V CA -0.652 61.781 62.300 0.221 0.000 0.861 15 V CB 1.742 33.704 31.823 0.231 0.000 0.985 15 V HN 0.723 nan 8.190 nan 0.000 0.436 16 M N 6.269 125.917 119.600 0.081 0.000 2.167 16 M HA 0.575 5.056 4.480 0.001 0.000 0.333 16 M C -1.605 174.710 176.300 0.026 0.000 1.030 16 M CA -0.496 54.835 55.300 0.052 0.000 0.963 16 M CB 1.184 33.801 32.600 0.027 0.000 1.589 16 M HN 0.514 nan 8.290 nan 0.000 0.431 17 L N 6.186 127.429 121.223 0.033 0.000 2.276 17 L HA 0.411 4.752 4.340 0.001 0.000 0.286 17 L C -0.881 175.994 176.870 0.007 0.000 1.061 17 L CA -0.449 54.401 54.840 0.018 0.000 0.807 17 L CB 1.220 43.292 42.059 0.022 0.000 1.177 17 L HN 0.715 nan 8.230 nan 0.000 0.429 18 L N 4.587 125.808 121.223 -0.003 0.000 2.314 18 L HA 0.601 4.942 4.340 0.001 0.000 0.275 18 L C 0.335 177.200 176.870 -0.008 0.000 1.068 18 L CA -0.423 54.413 54.840 -0.006 0.000 0.894 18 L CB 0.606 42.659 42.059 -0.010 0.000 1.275 18 L HN 0.846 nan 8.230 nan 0.000 0.432 19 G N 1.336 110.128 108.800 -0.014 0.000 3.187 19 G HA2 -0.104 3.857 3.960 0.001 0.000 0.682 19 G HA3 -0.104 3.857 3.960 0.001 0.000 0.682 19 G C -0.304 174.576 174.900 -0.033 0.000 1.266 19 G CA -0.826 44.264 45.100 -0.018 0.000 0.902 19 G HN 0.365 nan 8.290 nan 0.000 0.589 20 S N 1.214 116.880 115.700 -0.058 0.000 2.668 20 S HA 0.560 5.030 4.470 0.001 0.000 0.244 20 S C 1.221 175.771 174.600 -0.083 0.000 1.140 20 S CA 0.210 58.363 58.200 -0.079 0.000 1.134 20 S CB 0.605 63.737 63.200 -0.113 0.000 0.954 20 S HN 1.379 nan 8.310 nan 0.000 0.490 21 G N 1.986 110.745 108.800 -0.067 0.000 2.516 21 G HA2 0.208 4.168 3.960 0.001 0.000 0.276 21 G HA3 0.208 4.168 3.960 0.001 0.000 0.276 21 G C 1.002 175.761 174.900 -0.234 0.000 1.390 21 G CA -0.331 44.711 45.100 -0.096 0.000 1.050 21 G HN 0.394 nan 8.290 nan 0.000 0.519 22 E N -0.493 119.450 120.200 -0.429 0.000 2.153 22 E HA -0.147 4.203 4.350 0.001 0.000 0.194 22 E C 2.355 178.646 176.600 -0.516 0.000 0.988 22 E CA 0.888 56.839 56.400 -0.750 0.000 0.811 22 E CB -0.359 28.257 29.700 -1.807 0.000 0.746 22 E HN 0.493 nan 8.360 nan 0.000 0.466 23 L N 0.798 121.845 121.223 -0.293 0.000 2.005 23 L HA -0.016 4.325 4.340 0.001 0.000 0.207 23 L C 2.837 179.627 176.870 -0.132 0.000 1.072 23 L CA 1.413 56.197 54.840 -0.093 0.000 0.744 23 L CB -1.038 41.078 42.059 0.095 0.000 0.895 23 L HN 0.246 nan 8.230 nan 0.000 0.433 24 G N -0.034 108.711 108.800 -0.093 0.000 2.432 24 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 24 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 24 G C 1.685 176.515 174.900 -0.116 0.000 1.135 24 G CA 0.742 45.810 45.100 -0.053 0.000 0.767 24 G HN 0.284 nan 8.290 nan 0.000 0.550 25 K N 0.191 120.468 120.400 -0.204 0.000 2.032 25 K HA -0.128 4.193 4.320 0.001 0.000 0.209 25 K C 2.311 178.767 176.600 -0.239 0.000 1.048 25 K CA 1.426 57.591 56.287 -0.204 0.000 0.927 25 K CB -0.063 32.296 32.500 -0.235 0.000 0.712 25 K HN 0.182 nan 8.250 nan 0.000 0.441 26 E N 0.242 120.172 120.200 -0.449 0.000 2.152 26 E HA -0.107 4.244 4.350 0.001 0.000 0.192 26 E C 2.088 178.562 176.600 -0.209 0.000 0.983 26 E CA 0.709 56.799 56.400 -0.517 0.000 0.818 26 E CB 0.015 28.952 29.700 -1.271 0.000 0.758 26 E HN 0.142 nan 8.360 nan 0.000 0.467 27 V N 1.707 121.575 119.914 -0.077 0.000 2.343 27 V HA -0.269 3.852 4.120 0.001 0.000 0.247 27 V C 2.476 178.618 176.094 0.080 0.000 1.051 27 V CA 1.840 64.226 62.300 0.144 0.000 1.036 27 V CB -0.829 31.140 31.823 0.243 0.000 0.654 27 V HN 0.234 nan 8.190 nan 0.000 0.451 28 A N -0.100 122.731 122.820 0.019 0.000 1.883 28 A HA -0.203 4.117 4.320 0.001 0.000 0.217 28 A C 2.189 179.773 177.584 0.001 0.000 1.186 28 A CA 2.059 54.106 52.037 0.018 0.000 0.624 28 A CB -0.579 18.413 19.000 -0.013 0.000 0.822 28 A HN 0.499 nan 8.150 nan 0.000 0.444 29 I N -0.255 120.295 120.570 -0.034 0.000 2.208 29 I HA -0.237 3.934 4.170 0.001 0.000 0.245 29 I C 2.403 178.517 176.117 -0.006 0.000 1.097 29 I CA 1.372 62.654 61.300 -0.031 0.000 1.363 29 I CB -0.310 37.658 38.000 -0.054 0.000 1.051 29 I HN 0.323 nan 8.210 nan 0.000 0.413 30 E N 0.052 120.257 120.200 0.009 0.000 2.150 30 E HA -0.187 4.163 4.350 0.001 0.000 0.193 30 E C 2.369 178.968 176.600 -0.002 0.000 0.985 30 E CA 1.132 57.539 56.400 0.012 0.000 0.814 30 E CB -0.454 29.266 29.700 0.034 0.000 0.752 30 E HN 0.545 nan 8.360 nan 0.000 0.466 31 C N 1.134 120.448 119.300 0.023 0.000 2.453 31 C HA -0.078 4.382 4.460 0.001 0.000 0.277 31 C C 2.645 177.666 174.990 0.052 0.000 1.262 31 C CA 0.412 59.453 59.018 0.039 0.000 1.718 31 C CB -0.630 27.173 27.740 0.105 0.000 2.031 31 C HN 0.445 nan 8.230 nan 0.000 0.480 32 Q N 0.415 120.247 119.800 0.053 0.000 2.181 32 Q HA -0.155 4.185 4.340 0.001 0.000 0.205 32 Q C 2.201 178.223 176.000 0.038 0.000 0.980 32 Q CA 1.292 57.129 55.803 0.056 0.000 0.862 32 Q CB -0.414 28.325 28.738 0.000 0.000 0.905 32 Q HN 0.673 nan 8.270 nan 0.000 0.429 33 R N -0.001 120.508 120.500 0.016 0.000 2.237 33 R HA 0.007 4.347 4.340 0.001 0.000 0.219 33 R C 1.559 177.861 176.300 0.004 0.000 1.080 33 R CA 0.540 56.644 56.100 0.007 0.000 0.995 33 R CB 0.089 30.389 30.300 -0.001 0.000 0.875 33 R HN 0.175 nan 8.270 nan 0.000 0.462 34 L N -0.754 120.471 121.223 0.003 0.000 2.769 34 L HA 0.282 4.623 4.340 0.001 0.000 0.240 34 L C 0.776 177.655 176.870 0.015 0.000 1.163 34 L CA -0.071 54.766 54.840 -0.005 0.000 0.962 34 L CB 0.893 42.932 42.059 -0.034 0.000 1.258 34 L HN 0.310 nan 8.230 nan 0.000 0.513 35 G N 0.748 109.573 108.800 0.041 0.000 2.179 35 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 35 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 35 G C 0.190 175.131 174.900 0.068 0.000 1.010 35 G CA 0.164 45.301 45.100 0.061 0.000 0.736 35 G HN 0.141 nan 8.290 nan 0.000 0.513 36 V N 0.458 120.424 119.914 0.087 0.000 2.530 36 V HA 0.313 4.433 4.120 0.001 0.000 0.282 36 V C 0.931 177.115 176.094 0.151 0.000 1.048 36 V CA -0.220 62.140 62.300 0.100 0.000 0.997 36 V CB 1.679 33.560 31.823 0.098 0.000 0.987 36 V HN 0.486 nan 8.190 nan 0.000 0.477 37 E N 3.879 124.119 120.200 0.066 0.000 2.290 37 E HA 0.345 4.696 4.350 0.001 0.000 0.277 37 E C -1.186 175.530 176.600 0.194 0.000 1.035 37 E CA -0.328 56.044 56.400 -0.047 0.000 0.873 37 E CB 1.082 30.686 29.700 -0.159 0.000 1.029 37 E HN 0.503 nan 8.360 nan 0.000 0.419 38 V N 6.264 126.444 119.914 0.444 0.000 2.448 38 V HA 0.347 4.468 4.120 0.001 0.000 0.295 38 V C -0.442 175.773 176.094 0.202 0.000 1.025 38 V CA -0.787 61.675 62.300 0.269 0.000 0.859 38 V CB 1.308 33.245 31.823 0.189 0.000 0.988 38 V HN 0.558 nan 8.190 nan 0.000 0.431 39 I N 4.145 124.795 120.570 0.133 0.000 2.355 39 I HA 0.672 4.843 4.170 0.001 0.000 0.288 39 I C 0.463 176.623 176.117 0.072 0.000 0.999 39 I CA -0.215 61.146 61.300 0.102 0.000 1.163 39 I CB 1.768 39.842 38.000 0.123 0.000 1.316 39 I HN 0.675 nan 8.210 nan 0.000 0.454 40 A N 6.638 129.478 122.820 0.033 0.000 2.260 40 A HA 0.801 5.122 4.320 0.001 0.000 0.314 40 A C -0.478 177.107 177.584 0.002 0.000 1.257 40 A CA -0.467 51.573 52.037 0.006 0.000 0.871 40 A CB 0.532 19.519 19.000 -0.022 0.000 1.166 40 A HN 0.461 nan 8.150 nan 0.000 0.522 41 V N 3.021 122.941 119.914 0.010 0.000 2.628 41 V HA 0.644 4.764 4.120 0.001 0.000 0.306 41 V C -0.345 175.729 176.094 -0.033 0.000 1.045 41 V CA -0.478 61.832 62.300 0.017 0.000 0.905 41 V CB 1.866 33.714 31.823 0.041 0.000 0.997 41 V HN 1.034 nan 8.190 nan 0.000 0.436 42 D N 1.094 121.462 120.400 -0.053 0.000 2.768 42 D HA 0.310 4.951 4.640 0.001 0.000 0.327 42 D C 0.326 176.601 176.300 -0.042 0.000 1.302 42 D CA -0.556 53.394 54.000 -0.084 0.000 0.897 42 D CB 1.862 42.528 40.800 -0.224 0.000 1.420 42 D HN 0.521 nan 8.370 nan 0.000 0.494 43 R N -0.155 120.351 120.500 0.010 0.000 2.334 43 R HA 0.174 4.515 4.340 0.001 0.000 0.216 43 R C -0.107 176.284 176.300 0.152 0.000 0.905 43 R CA 0.143 56.293 56.100 0.082 0.000 1.064 43 R CB -0.103 30.268 30.300 0.119 0.000 1.046 43 R HN 0.351 nan 8.270 nan 0.000 0.508 44 Y N -2.437 117.876 120.300 0.023 0.000 2.571 44 Y HA 0.767 5.317 4.550 0.001 0.000 0.341 44 Y C -1.049 174.869 175.900 0.031 0.000 1.076 44 Y CA -1.767 56.348 58.100 0.025 0.000 1.029 44 Y CB 1.013 39.489 38.460 0.026 0.000 1.308 44 Y HN -0.008 nan 8.280 nan 0.000 0.461 45 A N 1.864 124.710 122.820 0.042 0.000 2.351 45 A HA 0.503 4.823 4.320 0.001 0.000 0.257 45 A C 0.003 177.593 177.584 0.011 0.000 1.087 45 A CA 0.319 52.341 52.037 -0.025 0.000 0.798 45 A CB -0.380 18.639 19.000 0.031 0.000 1.033 45 A HN 0.994 nan 8.150 nan 0.000 0.488 46 D N -1.474 118.906 120.400 -0.035 0.000 2.981 46 D HA -0.154 4.487 4.640 0.001 0.000 0.223 46 D C 0.384 176.809 176.300 0.207 0.000 1.151 46 D CA 1.452 55.493 54.000 0.068 0.000 0.827 46 D CB -1.949 38.913 40.800 0.103 0.000 1.101 46 D HN 1.095 nan 8.370 nan 0.000 0.426 47 A N 0.049 122.793 122.820 -0.128 0.000 2.483 47 A HA 0.389 4.710 4.320 0.001 0.000 0.238 47 A C -0.847 176.758 177.584 0.036 0.000 1.070 47 A CA -0.597 51.312 52.037 -0.214 0.000 0.770 47 A CB 0.390 18.988 19.000 -0.669 0.000 1.008 47 A HN -0.072 nan 8.150 nan 0.000 0.497 48 P HA -0.320 nan 4.420 nan 0.000 0.218 48 P C 1.608 178.850 177.300 -0.096 0.000 1.165 48 P CA 3.009 65.991 63.100 -0.196 0.000 0.922 48 P CB 0.046 31.646 31.700 -0.167 0.000 0.794 49 A N -1.621 121.156 122.820 -0.071 0.000 2.070 49 A HA -0.171 4.150 4.320 0.001 0.000 0.220 49 A C 2.112 179.697 177.584 0.002 0.000 1.159 49 A CA 1.725 53.733 52.037 -0.049 0.000 0.656 49 A CB -1.395 17.569 19.000 -0.060 0.000 0.800 49 A HN 0.171 nan 8.150 nan 0.000 0.453 50 M N -1.358 118.262 119.600 0.033 0.000 2.296 50 M HA -0.118 4.363 4.480 0.001 0.000 0.265 50 M C 1.808 178.139 176.300 0.053 0.000 1.064 50 M CA 1.097 56.409 55.300 0.021 0.000 1.109 50 M CB -0.585 31.998 32.600 -0.029 0.000 1.396 50 M HN 0.520 nan 8.290 nan 0.000 0.430 51 H N -0.518 118.516 119.070 -0.060 0.000 2.423 51 H HA -0.045 4.511 4.556 0.001 0.000 0.297 51 H C 1.706 176.995 175.328 -0.065 0.000 1.075 51 H CA 1.634 57.653 56.048 -0.048 0.000 1.342 51 H CB 0.252 29.999 29.762 -0.026 0.000 1.395 51 H HN 0.387 nan 8.280 nan 0.000 0.530 52 V N -1.992 117.954 119.914 0.053 0.000 3.214 52 V HA 0.570 4.690 4.120 0.001 0.000 0.330 52 V C 0.703 176.735 176.094 -0.103 0.000 1.403 52 V CA -0.189 62.090 62.300 -0.035 0.000 1.143 52 V CB -0.027 31.775 31.823 -0.034 0.000 1.098 52 V HN 0.219 nan 8.190 nan 0.000 0.463 53 A N -0.456 122.310 122.820 -0.090 0.000 2.294 53 A HA 0.711 5.031 4.320 0.001 0.000 0.330 53 A C 0.653 178.147 177.584 -0.150 0.000 1.133 53 A CA -0.267 51.710 52.037 -0.101 0.000 0.836 53 A CB 0.626 19.610 19.000 -0.027 0.000 1.190 53 A HN 0.488 nan 8.150 nan 0.000 0.492 54 H N 0.124 119.191 119.070 -0.005 0.000 2.363 54 H HA 0.081 4.637 4.556 0.000 0.000 0.301 54 H C 0.554 175.861 175.328 -0.034 0.000 1.074 54 H CA 1.659 57.702 56.048 -0.009 0.000 1.354 54 H CB 0.141 29.908 29.762 0.009 0.000 1.397 54 H HN 0.550 nan 8.280 nan 0.000 0.516 55 R N -0.621 119.918 120.500 0.065 0.000 2.707 55 R HA 0.509 4.849 4.340 0.001 0.000 0.272 55 R C -1.192 175.027 176.300 -0.134 0.000 1.011 55 R CA -0.590 55.476 56.100 -0.058 0.000 0.893 55 R CB 2.672 32.936 30.300 -0.060 0.000 1.233 55 R HN -0.015 nan 8.270 nan 0.000 0.464 56 S N 0.670 116.204 115.700 -0.277 0.000 2.599 56 S HA 0.615 5.085 4.470 0.001 0.000 0.287 56 S C -1.294 172.987 174.600 -0.530 0.000 1.105 56 S CA -0.912 57.127 58.200 -0.268 0.000 0.899 56 S CB 1.744 64.848 63.200 -0.159 0.000 1.100 56 S HN 0.448 nan 8.310 nan 0.000 0.482 57 H N -0.081 118.971 119.070 -0.030 0.000 2.930 57 H HA 0.516 5.073 4.556 0.001 0.000 0.371 57 H C -1.474 173.831 175.328 -0.040 0.000 1.169 57 H CA -0.512 55.519 56.048 -0.028 0.000 1.157 57 H CB 1.774 31.524 29.762 -0.021 0.000 1.789 57 H HN 0.327 nan 8.280 nan 0.000 0.547 58 V N 4.818 124.795 119.914 0.105 0.000 2.407 58 V HA 0.435 4.556 4.120 0.001 0.000 0.291 58 V C 0.323 176.446 176.094 0.050 0.000 1.018 58 V CA -0.520 61.805 62.300 0.042 0.000 0.842 58 V CB 1.205 33.040 31.823 0.021 0.000 0.996 58 V HN 0.626 nan 8.190 nan 0.000 0.426 59 I N 1.123 121.713 120.570 0.034 0.000 3.279 59 I HA 0.656 4.826 4.170 0.001 0.000 0.315 59 I C -0.881 175.247 176.117 0.018 0.000 1.225 59 I CA -1.000 60.312 61.300 0.021 0.000 0.947 59 I CB 2.495 40.498 38.000 0.005 0.000 1.293 59 I HN 0.378 nan 8.210 nan 0.000 0.468 60 N N 2.760 121.467 118.700 0.012 0.000 2.439 60 N HA 0.363 5.103 4.740 0.001 0.000 0.243 60 N C 0.338 175.850 175.510 0.004 0.000 1.088 60 N CA -0.228 52.829 53.050 0.011 0.000 0.940 60 N CB 0.689 39.181 38.487 0.008 0.000 1.180 60 N HN 0.753 nan 8.380 nan 0.000 0.505 61 M N 2.493 122.097 119.600 0.007 0.000 2.460 61 M HA -0.080 4.401 4.480 0.001 0.000 0.263 61 M C 1.190 177.488 176.300 -0.003 0.000 1.071 61 M CA 0.994 56.294 55.300 0.000 0.000 1.096 61 M CB 0.134 32.735 32.600 0.003 0.000 1.408 61 M HN 0.478 nan 8.290 nan 0.000 0.463 62 L N -0.659 120.563 121.223 -0.001 0.000 2.509 62 L HA 0.025 4.365 4.340 0.001 0.000 0.222 62 L C 0.628 177.494 176.870 -0.007 0.000 1.123 62 L CA -0.019 54.818 54.840 -0.004 0.000 0.856 62 L CB 0.003 42.060 42.059 -0.003 0.000 0.985 62 L HN 0.078 nan 8.230 nan 0.000 0.456 63 D N 0.145 120.541 120.400 -0.007 0.000 2.393 63 D HA 0.095 4.736 4.640 0.001 0.000 0.232 63 D C 1.238 177.529 176.300 -0.014 0.000 1.192 63 D CA 0.063 54.057 54.000 -0.010 0.000 0.882 63 D CB 1.701 42.496 40.800 -0.008 0.000 1.038 63 D HN 0.105 nan 8.370 nan 0.000 0.499 64 G N 3.572 112.363 108.800 -0.015 0.000 2.469 64 G HA2 -0.282 3.679 3.960 0.001 0.000 0.220 64 G HA3 -0.282 3.679 3.960 0.001 0.000 0.220 64 G C 1.129 176.015 174.900 -0.022 0.000 1.136 64 G CA 0.474 45.563 45.100 -0.019 0.000 0.759 64 G HN 0.473 nan 8.290 nan 0.000 0.562 65 D N 0.890 121.278 120.400 -0.021 0.000 2.149 65 D HA 0.026 4.667 4.640 0.001 0.000 0.201 65 D C 2.779 179.061 176.300 -0.029 0.000 0.972 65 D CA 1.057 55.043 54.000 -0.024 0.000 0.835 65 D CB -0.374 40.413 40.800 -0.020 0.000 0.966 65 D HN 0.332 nan 8.370 nan 0.000 0.476 66 A N 0.876 123.680 122.820 -0.026 0.000 1.930 66 A HA -0.109 4.212 4.320 0.001 0.000 0.217 66 A C 2.116 179.676 177.584 -0.041 0.000 1.175 66 A CA 0.753 52.771 52.037 -0.031 0.000 0.627 66 A CB -0.565 18.422 19.000 -0.021 0.000 0.815 66 A HN 0.200 nan 8.150 nan 0.000 0.443 67 L N 0.335 121.538 121.223 -0.034 0.000 2.017 67 L HA -0.122 4.219 4.340 0.001 0.000 0.208 67 L C 2.485 179.326 176.870 -0.048 0.000 1.073 67 L CA 2.555 57.372 54.840 -0.038 0.000 0.745 67 L CB -0.736 41.306 42.059 -0.029 0.000 0.894 67 L HN 0.533 nan 8.230 nan 0.000 0.432 68 R N -0.601 119.873 120.500 -0.044 0.000 2.081 68 R HA -0.141 4.200 4.340 0.001 0.000 0.235 68 R C 2.327 178.592 176.300 -0.058 0.000 1.131 68 R CA 1.553 57.625 56.100 -0.048 0.000 0.960 68 R CB -0.323 29.953 30.300 -0.039 0.000 0.856 68 R HN 0.327 nan 8.270 nan 0.000 0.436 69 R N 0.046 120.510 120.500 -0.060 0.000 2.083 69 R HA -0.105 4.235 4.340 0.001 0.000 0.237 69 R C 2.387 178.623 176.300 -0.107 0.000 1.137 69 R CA 1.588 57.643 56.100 -0.074 0.000 0.951 69 R CB -0.727 29.531 30.300 -0.070 0.000 0.851 69 R HN 0.185 nan 8.270 nan 0.000 0.434 70 V N 0.775 120.616 119.914 -0.122 0.000 2.427 70 V HA -0.158 3.963 4.120 0.001 0.000 0.248 70 V C 2.129 178.142 176.094 -0.134 0.000 1.051 70 V CA 1.432 63.624 62.300 -0.179 0.000 1.048 70 V CB 0.070 31.782 31.823 -0.184 0.000 0.666 70 V HN 0.112 nan 8.190 nan 0.000 0.456 71 V N -0.109 119.749 119.914 -0.092 0.000 2.427 71 V HA -0.211 3.910 4.120 0.001 0.000 0.248 71 V C 2.421 178.465 176.094 -0.084 0.000 1.051 71 V CA 2.257 64.510 62.300 -0.079 0.000 1.048 71 V CB -0.594 31.188 31.823 -0.068 0.000 0.666 71 V HN 0.621 nan 8.190 nan 0.000 0.456 72 E N -0.242 119.910 120.200 -0.080 0.000 2.077 72 E HA -0.252 4.099 4.350 0.001 0.000 0.193 72 E C 2.135 178.690 176.600 -0.076 0.000 0.989 72 E CA 1.431 57.787 56.400 -0.073 0.000 0.800 72 E CB -0.181 29.482 29.700 -0.062 0.000 0.746 72 E HN 0.455 nan 8.360 nan 0.000 0.452 73 L N 1.215 122.383 121.223 -0.092 0.000 2.027 73 L HA -0.155 4.186 4.340 0.001 0.000 0.206 73 L C 1.857 178.685 176.870 -0.070 0.000 1.074 73 L CA 1.784 56.569 54.840 -0.092 0.000 0.745 73 L CB 0.039 42.009 42.059 -0.148 0.000 0.898 73 L HN -0.038 nan 8.230 nan 0.000 0.433 74 E N -0.051 120.105 120.200 -0.074 0.000 2.400 74 E HA -0.020 4.331 4.350 0.001 0.000 0.195 74 E C 0.059 176.620 176.600 -0.065 0.000 1.012 74 E CA 0.117 56.496 56.400 -0.035 0.000 0.875 74 E CB 0.183 29.887 29.700 0.007 0.000 0.859 74 E HN 0.449 nan 8.360 nan 0.000 0.498 75 K N 1.414 121.757 120.400 -0.096 0.000 3.451 75 K HA -0.152 4.168 4.320 0.001 0.000 0.273 75 K C -2.481 173.978 176.600 -0.236 0.000 0.944 75 K CA 0.188 56.384 56.287 -0.151 0.000 0.734 75 K CB -1.267 31.146 32.500 -0.144 0.000 1.437 75 K HN 0.212 nan 8.250 nan 0.000 0.454 76 P HA 0.019 nan 4.420 nan 0.000 0.274 76 P C 0.083 177.205 177.300 -0.296 0.000 1.237 76 P CA 0.032 63.030 63.100 -0.171 0.000 0.793 76 P CB 0.576 32.247 31.700 -0.049 0.000 0.977 77 H N -0.385 118.647 119.070 -0.064 0.000 2.448 77 H HA 0.104 4.661 4.556 0.001 0.000 0.292 77 H C -0.037 175.004 175.328 -0.478 0.000 1.035 77 H CA 1.388 57.289 56.048 -0.244 0.000 1.349 77 H CB -0.187 29.441 29.762 -0.223 0.000 1.425 77 H HN 0.400 nan 8.280 nan 0.000 0.539 78 Y N -0.263 120.067 120.300 0.050 0.000 2.406 78 Y HA 0.389 4.939 4.550 0.001 0.000 0.340 78 Y C -0.766 175.056 175.900 -0.130 0.000 0.975 78 Y CA -0.991 57.060 58.100 -0.081 0.000 1.056 78 Y CB 1.717 40.060 38.460 -0.195 0.000 1.210 78 Y HN -0.130 nan 8.280 nan 0.000 0.448 79 I N 4.073 124.636 120.570 -0.011 0.000 2.330 79 I HA 0.369 4.539 4.170 0.001 0.000 0.289 79 I C -0.841 175.217 176.117 -0.099 0.000 1.001 79 I CA -0.828 60.445 61.300 -0.045 0.000 1.193 79 I CB 1.092 39.066 38.000 -0.045 0.000 1.345 79 I HN 0.290 nan 8.210 nan 0.000 0.461 80 V N 8.545 128.393 119.914 -0.110 0.000 2.266 80 V HA 0.276 4.396 4.120 0.001 0.000 0.271 80 V C -2.285 173.787 176.094 -0.037 0.000 1.032 80 V CA -1.774 60.446 62.300 -0.134 0.000 0.806 80 V CB 0.755 32.452 31.823 -0.211 0.000 1.052 80 V HN 0.545 nan 8.190 nan 0.000 0.449 81 P HA 0.141 nan 4.420 nan 0.000 0.271 81 P C 0.520 177.814 177.300 -0.010 0.000 1.216 81 P CA 0.190 63.280 63.100 -0.017 0.000 0.771 81 P CB 1.107 32.795 31.700 -0.020 0.000 0.864 82 E N 2.911 123.105 120.200 -0.011 0.000 2.490 82 E HA 0.093 4.444 4.350 0.001 0.000 0.209 82 E C 0.461 177.045 176.600 -0.027 0.000 0.971 82 E CA 0.204 56.595 56.400 -0.015 0.000 0.988 82 E CB 0.387 30.082 29.700 -0.007 0.000 1.029 82 E HN 0.500 nan 8.360 nan 0.000 0.496 83 I N -3.235 117.323 120.570 -0.020 0.000 3.174 83 I HA 0.396 4.567 4.170 0.001 0.000 0.313 83 I C 0.400 176.509 176.117 -0.014 0.000 1.155 83 I CA -0.845 60.444 61.300 -0.018 0.000 0.977 83 I CB 1.905 39.900 38.000 -0.007 0.000 1.248 83 I HN -0.328 nan 8.210 nan 0.000 0.453 84 E N 1.725 121.919 120.200 -0.010 0.000 2.230 84 E HA 0.165 4.515 4.350 0.001 0.000 0.192 84 E C 0.832 177.431 176.600 -0.002 0.000 0.987 84 E CA 0.630 57.028 56.400 -0.003 0.000 0.841 84 E CB 0.254 29.955 29.700 0.003 0.000 0.783 84 E HN 0.694 nan 8.360 nan 0.000 0.481 85 A N 1.973 124.791 122.820 -0.002 0.000 3.004 85 A HA 0.280 4.600 4.320 0.001 0.000 0.286 85 A C -0.381 177.202 177.584 -0.002 0.000 1.632 85 A CA 0.044 52.080 52.037 -0.002 0.000 1.339 85 A CB -0.386 18.612 19.000 -0.002 0.000 1.136 85 A HN 0.044 nan 8.150 nan 0.000 0.577 86 I N 0.022 120.589 120.570 -0.004 0.000 3.074 86 I HA 0.396 4.567 4.170 0.001 0.000 0.310 86 I C 0.621 176.733 176.117 -0.008 0.000 1.153 86 I CA -0.862 60.435 61.300 -0.006 0.000 0.993 86 I CB 1.717 39.713 38.000 -0.008 0.000 1.237 86 I HN 0.399 nan 8.210 nan 0.000 0.443 87 A N 2.059 124.873 122.820 -0.010 0.000 2.981 87 A HA 0.246 4.567 4.320 0.001 0.000 0.280 87 A C 1.437 179.013 177.584 -0.013 0.000 1.797 87 A CA 0.351 52.381 52.037 -0.011 0.000 1.456 87 A CB -1.095 17.897 19.000 -0.013 0.000 1.057 87 A HN 0.882 nan 8.150 nan 0.000 0.602 88 T N -1.355 113.193 114.554 -0.011 0.000 2.849 88 T HA -0.173 4.177 4.350 0.001 0.000 0.270 88 T C 1.058 175.751 174.700 -0.012 0.000 1.066 88 T CA 1.726 63.819 62.100 -0.010 0.000 1.130 88 T CB -0.275 68.590 68.868 -0.006 0.000 0.864 88 T HN 0.475 nan 8.240 nan 0.000 0.481 89 D N 0.609 121.002 120.400 -0.013 0.000 2.178 89 D HA 0.011 4.652 4.640 0.001 0.000 0.202 89 D C 1.860 178.150 176.300 -0.016 0.000 0.974 89 D CA 0.876 54.867 54.000 -0.014 0.000 0.841 89 D CB -0.330 40.462 40.800 -0.013 0.000 0.953 89 D HN 0.384 nan 8.370 nan 0.000 0.478 90 M N 0.170 119.760 119.600 -0.018 0.000 2.175 90 M HA -0.025 4.456 4.480 0.001 0.000 0.264 90 M C 1.772 178.057 176.300 -0.024 0.000 1.063 90 M CA 1.148 56.435 55.300 -0.021 0.000 1.119 90 M CB -0.303 32.283 32.600 -0.022 0.000 1.377 90 M HN -0.077 nan 8.290 nan 0.000 0.415 91 L N -0.722 120.488 121.223 -0.022 0.000 2.083 91 L HA -0.217 4.124 4.340 0.001 0.000 0.209 91 L C 2.373 179.229 176.870 -0.024 0.000 1.083 91 L CA 1.201 56.026 54.840 -0.024 0.000 0.752 91 L CB -0.805 41.241 42.059 -0.021 0.000 0.899 91 L HN 0.334 nan 8.230 nan 0.000 0.433 92 I N -0.567 119.991 120.570 -0.019 0.000 2.179 92 I HA -0.300 3.871 4.170 0.001 0.000 0.242 92 I C 2.719 178.823 176.117 -0.022 0.000 1.088 92 I CA 1.026 62.315 61.300 -0.019 0.000 1.357 92 I CB -0.164 37.827 38.000 -0.015 0.000 1.051 92 I HN 0.304 nan 8.210 nan 0.000 0.409 93 Q N 1.477 121.263 119.800 -0.022 0.000 2.002 93 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 93 Q C 2.124 178.107 176.000 -0.029 0.000 0.988 93 Q CA 2.050 57.839 55.803 -0.024 0.000 0.843 93 Q CB -0.622 28.102 28.738 -0.023 0.000 0.908 93 Q HN 0.466 nan 8.270 nan 0.000 0.420 94 L N 0.315 121.518 121.223 -0.032 0.000 2.079 94 L HA -0.191 4.149 4.340 0.001 0.000 0.210 94 L C 2.594 179.439 176.870 -0.041 0.000 1.081 94 L CA 1.856 56.672 54.840 -0.039 0.000 0.752 94 L CB -0.606 41.427 42.059 -0.043 0.000 0.896 94 L HN 0.427 nan 8.230 nan 0.000 0.433 95 E N 0.456 120.634 120.200 -0.037 0.000 2.110 95 E HA -0.262 4.089 4.350 0.001 0.000 0.193 95 E C 2.012 178.590 176.600 -0.036 0.000 0.988 95 E CA 1.318 57.695 56.400 -0.038 0.000 0.804 95 E CB 0.078 29.759 29.700 -0.032 0.000 0.745 95 E HN 0.490 nan 8.360 nan 0.000 0.458 96 E N 0.428 120.609 120.200 -0.031 0.000 2.058 96 E HA -0.200 4.151 4.350 0.001 0.000 0.194 96 E C 1.670 178.251 176.600 -0.031 0.000 0.997 96 E CA 1.416 57.799 56.400 -0.028 0.000 0.801 96 E CB 0.006 29.691 29.700 -0.024 0.000 0.746 96 E HN 0.347 nan 8.360 nan 0.000 0.450 97 E N -0.988 119.192 120.200 -0.034 0.000 2.515 97 E HA -0.054 4.297 4.350 0.001 0.000 0.201 97 E C 0.959 177.534 176.600 -0.042 0.000 1.071 97 E CA 0.354 56.732 56.400 -0.036 0.000 0.880 97 E CB 0.224 29.901 29.700 -0.037 0.000 0.828 97 E HN 0.440 nan 8.360 nan 0.000 0.540 98 G N 0.512 109.285 108.800 -0.045 0.000 2.231 98 G HA2 -0.225 3.735 3.960 0.001 0.000 0.206 98 G HA3 -0.225 3.735 3.960 0.001 0.000 0.206 98 G C 0.078 174.937 174.900 -0.068 0.000 0.996 98 G CA -0.499 44.570 45.100 -0.052 0.000 0.645 98 G HN 0.091 nan 8.290 nan 0.000 0.498 99 L N 1.367 122.547 121.223 -0.071 0.000 2.397 99 L HA 0.392 4.732 4.340 0.001 0.000 0.271 99 L C 0.814 177.632 176.870 -0.088 0.000 1.148 99 L CA -0.273 54.514 54.840 -0.089 0.000 0.825 99 L CB 1.082 43.092 42.059 -0.082 0.000 1.117 99 L HN 0.350 nan 8.230 nan 0.000 0.456 100 N N 1.666 120.293 118.700 -0.122 0.000 2.420 100 N HA 0.331 5.072 4.740 0.001 0.000 0.249 100 N C -1.311 174.168 175.510 -0.052 0.000 1.033 100 N CA -0.551 52.441 53.050 -0.097 0.000 0.944 100 N CB 0.782 39.166 38.487 -0.171 0.000 1.113 100 N HN 0.270 nan 8.380 nan 0.000 0.502 101 V N 4.016 123.909 119.914 -0.035 0.000 2.394 101 V HA 0.253 4.374 4.120 0.001 0.000 0.282 101 V C 0.181 176.257 176.094 -0.030 0.000 1.031 101 V CA -0.767 61.511 62.300 -0.036 0.000 0.881 101 V CB 1.488 33.292 31.823 -0.032 0.000 0.982 101 V HN 0.352 nan 8.190 nan 0.000 0.451 102 V N 8.205 128.074 119.914 -0.074 0.000 2.432 102 V HA 0.268 4.389 4.120 0.001 0.000 0.275 102 V C -1.070 174.996 176.094 -0.047 0.000 1.043 102 V CA -1.015 61.228 62.300 -0.094 0.000 0.925 102 V CB 1.714 33.343 31.823 -0.323 0.000 0.985 102 V HN 0.789 nan 8.190 nan 0.000 0.466 103 P HA 0.050 nan 4.420 nan 0.000 0.224 103 P C 0.236 177.562 177.300 0.043 0.000 1.157 103 P CA 0.666 63.777 63.100 0.019 0.000 0.799 103 P CB 0.312 32.028 31.700 0.028 0.000 0.809 104 C N -4.360 114.961 119.300 0.035 0.000 3.303 104 C HA 0.767 5.228 4.460 0.001 0.000 0.340 104 C C 1.658 176.658 174.990 0.016 0.000 1.274 104 C CA -0.221 58.809 59.018 0.021 0.000 1.234 104 C CB 0.729 28.483 27.740 0.022 0.000 1.532 104 C HN 0.146 nan 8.230 nan 0.000 0.483 105 A N 0.888 123.709 122.820 0.002 0.000 1.930 105 A HA -0.047 4.274 4.320 0.001 0.000 0.217 105 A C 2.316 179.906 177.584 0.009 0.000 1.175 105 A CA 1.857 53.893 52.037 -0.001 0.000 0.627 105 A CB -0.645 18.348 19.000 -0.012 0.000 0.815 105 A HN 1.025 nan 8.150 nan 0.000 0.443 106 R N -0.222 120.286 120.500 0.013 0.000 2.096 106 R HA -0.110 4.231 4.340 0.001 0.000 0.235 106 R C 2.203 178.524 176.300 0.035 0.000 1.127 106 R CA 1.483 57.593 56.100 0.017 0.000 0.968 106 R CB -0.408 29.900 30.300 0.014 0.000 0.861 106 R HN 0.422 nan 8.270 nan 0.000 0.440 107 A N 0.161 123.017 122.820 0.060 0.000 1.933 107 A HA -0.181 4.140 4.320 0.001 0.000 0.218 107 A C 2.237 179.865 177.584 0.074 0.000 1.175 107 A CA 2.064 54.161 52.037 0.101 0.000 0.628 107 A CB -1.035 18.069 19.000 0.174 0.000 0.814 107 A HN 0.664 nan 8.150 nan 0.000 0.444 108 T N -2.351 112.228 114.554 0.042 0.000 2.857 108 T HA -0.108 4.243 4.350 0.001 0.000 0.266 108 T C 1.895 176.607 174.700 0.021 0.000 1.048 108 T CA 1.587 63.702 62.100 0.025 0.000 1.139 108 T CB -0.216 68.656 68.868 0.006 0.000 0.874 108 T HN 0.464 nan 8.240 nan 0.000 0.455 109 K N 0.715 121.125 120.400 0.017 0.000 2.031 109 K HA 0.084 4.405 4.320 0.001 0.000 0.205 109 K C 2.409 179.016 176.600 0.012 0.000 1.049 109 K CA 0.999 57.291 56.287 0.008 0.000 0.939 109 K CB -0.347 32.154 32.500 0.002 0.000 0.717 109 K HN 0.400 nan 8.250 nan 0.000 0.438 110 L N 0.726 121.961 121.223 0.021 0.000 2.083 110 L HA -0.157 4.183 4.340 0.001 0.000 0.209 110 L C 2.342 179.234 176.870 0.037 0.000 1.083 110 L CA 1.840 56.694 54.840 0.022 0.000 0.752 110 L CB -0.585 41.492 42.059 0.030 0.000 0.899 110 L HN 0.375 nan 8.230 nan 0.000 0.433 111 T N -3.493 111.092 114.554 0.052 0.000 3.107 111 T HA 0.027 4.378 4.350 0.001 0.000 0.249 111 T C 1.460 176.186 174.700 0.043 0.000 1.096 111 T CA 0.344 62.482 62.100 0.063 0.000 1.012 111 T CB -0.089 68.832 68.868 0.088 0.000 0.977 111 T HN 0.334 nan 8.240 nan 0.000 0.527 112 M N 0.412 120.028 119.600 0.027 0.000 2.558 112 M HA 0.332 4.813 4.480 0.001 0.000 0.255 112 M C 0.372 176.682 176.300 0.018 0.000 1.113 112 M CA 0.496 55.807 55.300 0.018 0.000 1.097 112 M CB -0.109 32.496 32.600 0.008 0.000 1.426 112 M HN 0.089 nan 8.290 nan 0.000 0.488 113 N N 0.877 119.589 118.700 0.020 0.000 2.410 113 N HA 0.312 5.053 4.740 0.001 0.000 0.287 113 N C -0.101 175.433 175.510 0.040 0.000 1.044 113 N CA -0.292 52.771 53.050 0.021 0.000 0.881 113 N CB 1.218 39.701 38.487 -0.007 0.000 1.405 113 N HN 0.249 nan 8.380 nan 0.000 0.490 114 R N 1.655 122.207 120.500 0.087 0.000 2.154 114 R HA -0.196 4.145 4.340 0.001 0.000 0.248 114 R C 1.261 177.657 176.300 0.160 0.000 1.155 114 R CA 1.577 57.767 56.100 0.150 0.000 0.979 114 R CB 0.088 30.527 30.300 0.231 0.000 0.869 114 R HN 0.700 nan 8.270 nan 0.000 0.452 115 E N 0.001 120.203 120.200 0.003 0.000 2.077 115 E HA -0.152 4.198 4.350 0.001 0.000 0.193 115 E C 2.075 178.564 176.600 -0.185 0.000 0.989 115 E CA 1.227 57.396 56.400 -0.385 0.000 0.800 115 E CB -0.152 29.061 29.700 -0.810 0.000 0.746 115 E HN 0.452 nan 8.360 nan 0.000 0.452 116 G N 1.404 110.147 108.800 -0.095 0.000 2.480 116 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 116 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 116 G C 1.532 176.425 174.900 -0.012 0.000 1.200 116 G CA 0.960 46.030 45.100 -0.051 0.000 0.782 116 G HN 0.344 nan 8.290 nan 0.000 0.554 117 I N 0.589 121.177 120.570 0.030 0.000 2.226 117 I HA -0.029 4.141 4.170 0.001 0.000 0.245 117 I C 2.608 178.770 176.117 0.075 0.000 1.100 117 I CA 1.477 62.818 61.300 0.068 0.000 1.374 117 I CB -0.294 37.783 38.000 0.129 0.000 1.057 117 I HN 0.131 nan 8.210 nan 0.000 0.413 118 R N 0.943 121.486 120.500 0.072 0.000 2.073 118 R HA -0.076 4.265 4.340 0.001 0.000 0.234 118 R C 2.405 178.657 176.300 -0.079 0.000 1.134 118 R CA 1.762 57.857 56.100 -0.009 0.000 0.952 118 R CB -0.547 29.695 30.300 -0.097 0.000 0.850 118 R HN 0.326 nan 8.270 nan 0.000 0.433 119 R N -0.060 120.427 120.500 -0.021 0.000 2.115 119 R HA -0.100 4.241 4.340 0.001 0.000 0.230 119 R C 2.186 178.500 176.300 0.023 0.000 1.111 119 R CA 1.308 57.432 56.100 0.039 0.000 0.976 119 R CB -0.571 29.753 30.300 0.040 0.000 0.870 119 R HN 0.226 nan 8.270 nan 0.000 0.445 120 L N 0.767 121.984 121.223 -0.010 0.000 2.005 120 L HA -0.087 4.254 4.340 0.001 0.000 0.207 120 L C 2.286 179.118 176.870 -0.064 0.000 1.072 120 L CA 2.022 56.844 54.840 -0.031 0.000 0.744 120 L CB -0.646 41.389 42.059 -0.039 0.000 0.895 120 L HN 0.078 nan 8.230 nan 0.000 0.433 121 A N -0.286 122.471 122.820 -0.104 0.000 1.858 121 A HA -0.113 4.207 4.320 0.001 0.000 0.216 121 A C 2.432 179.964 177.584 -0.087 0.000 1.190 121 A CA 2.235 54.147 52.037 -0.209 0.000 0.617 121 A CB -1.363 17.420 19.000 -0.361 0.000 0.827 121 A HN 0.616 nan 8.150 nan 0.000 0.443 122 A N -0.441 122.387 122.820 0.014 0.000 1.854 122 A HA -0.087 4.234 4.320 0.001 0.000 0.214 122 A C 1.960 179.609 177.584 0.108 0.000 1.192 122 A CA 1.635 53.741 52.037 0.115 0.000 0.611 122 A CB -0.486 18.680 19.000 0.278 0.000 0.832 122 A HN 0.621 nan 8.150 nan 0.000 0.442 123 E N -0.300 119.966 120.200 0.110 0.000 2.042 123 E HA -0.094 4.256 4.350 0.001 0.000 0.189 123 E C 2.061 178.684 176.600 0.038 0.000 0.974 123 E CA 1.177 57.631 56.400 0.090 0.000 0.806 123 E CB -0.149 29.620 29.700 0.116 0.000 0.769 123 E HN 0.712 nan 8.360 nan 0.000 0.451 124 E N 0.859 121.067 120.200 0.014 0.000 2.060 124 E HA -0.035 4.315 4.350 0.001 0.000 0.189 124 E C 2.117 178.701 176.600 -0.026 0.000 0.974 124 E CA 0.657 57.052 56.400 -0.008 0.000 0.808 124 E CB 0.048 29.738 29.700 -0.017 0.000 0.768 124 E HN 0.182 nan 8.360 nan 0.000 0.453 125 L N 0.481 121.673 121.223 -0.051 0.000 2.492 125 L HA 0.014 4.354 4.340 0.001 0.000 0.223 125 L C 0.541 177.379 176.870 -0.054 0.000 1.132 125 L CA 0.232 55.028 54.840 -0.073 0.000 0.850 125 L CB -0.254 41.724 42.059 -0.134 0.000 0.966 125 L HN 0.143 nan 8.230 nan 0.000 0.454 126 Q N 0.651 120.436 119.800 -0.026 0.000 2.468 126 Q HA -0.186 4.155 4.340 0.001 0.000 0.289 126 Q C -0.393 175.600 176.000 -0.011 0.000 1.299 126 Q CA 0.362 56.164 55.803 -0.002 0.000 0.838 126 Q CB -1.564 27.175 28.738 0.000 0.000 1.195 126 Q HN 0.487 nan 8.270 nan 0.000 0.456 127 L N 0.926 122.129 121.223 -0.034 0.000 2.399 127 L HA 0.452 4.793 4.340 0.001 0.000 0.266 127 L C -1.669 175.228 176.870 0.045 0.000 1.114 127 L CA -2.051 52.769 54.840 -0.034 0.000 0.804 127 L CB 0.210 42.180 42.059 -0.149 0.000 1.146 127 L HN -0.071 nan 8.230 nan 0.000 0.451 128 P HA 0.183 nan 4.420 nan 0.000 0.276 128 P C -0.676 176.725 177.300 0.168 0.000 1.235 128 P CA -0.179 62.985 63.100 0.106 0.000 0.772 128 P CB 1.104 32.856 31.700 0.086 0.000 0.871 129 T N -1.107 113.563 114.554 0.193 0.000 2.812 129 T HA 0.561 4.911 4.350 0.001 0.000 0.294 129 T C 0.069 174.908 174.700 0.232 0.000 1.159 129 T CA -0.696 61.543 62.100 0.232 0.000 1.008 129 T CB 0.721 69.748 68.868 0.265 0.000 1.289 129 T HN 0.348 nan 8.240 nan 0.000 0.514 130 S N 0.915 116.764 115.700 0.248 0.000 2.596 130 S HA 0.440 4.910 4.470 0.001 0.000 0.260 130 S C 0.713 175.460 174.600 0.245 0.000 1.336 130 S CA -0.071 58.263 58.200 0.224 0.000 0.993 130 S CB -0.358 62.974 63.200 0.221 0.000 0.923 130 S HN 1.326 nan 8.310 nan 0.000 0.567 131 T N -0.471 114.163 114.554 0.132 0.000 2.813 131 T HA 0.499 4.849 4.350 0.001 0.000 0.297 131 T C -0.443 174.317 174.700 0.101 0.000 1.036 131 T CA -0.356 61.768 62.100 0.041 0.000 1.044 131 T CB -0.164 68.676 68.868 -0.046 0.000 0.993 131 T HN 1.200 nan 8.240 nan 0.000 0.535 132 Y N -2.117 118.145 120.300 -0.063 0.000 2.641 132 Y HA 0.773 5.324 4.550 0.001 0.000 0.333 132 Y C -0.999 174.790 175.900 -0.184 0.000 1.174 132 Y CA -1.634 56.370 58.100 -0.160 0.000 1.057 132 Y CB 1.374 39.715 38.460 -0.197 0.000 1.322 132 Y HN 0.835 nan 8.280 nan 0.000 0.457 133 R N 1.354 121.751 120.500 -0.173 0.000 2.643 133 R HA 0.601 4.942 4.340 0.001 0.000 0.269 133 R C -2.074 174.096 176.300 -0.215 0.000 1.037 133 R CA -0.853 55.176 56.100 -0.118 0.000 0.894 133 R CB 2.357 32.620 30.300 -0.062 0.000 1.238 133 R HN 0.637 nan 8.270 nan 0.000 0.459 134 F N 0.539 120.594 119.950 0.175 0.000 2.483 134 F HA 0.809 5.336 4.527 0.001 0.000 0.329 134 F C 0.216 176.117 175.800 0.168 0.000 1.064 134 F CA -0.609 57.495 58.000 0.173 0.000 0.986 134 F CB 2.149 41.241 39.000 0.154 0.000 1.218 134 F HN 0.534 nan 8.300 nan 0.000 0.484 135 A N 0.878 123.928 122.820 0.384 0.000 2.540 135 A HA 0.514 4.835 4.320 0.001 0.000 0.297 135 A C -1.230 176.566 177.584 0.354 0.000 1.056 135 A CA -0.695 51.542 52.037 0.332 0.000 0.700 135 A CB 1.029 20.251 19.000 0.370 0.000 1.280 135 A HN 0.745 nan 8.150 nan 0.000 0.398 136 D N 0.138 120.709 120.400 0.286 0.000 2.501 136 D HA 0.289 4.929 4.640 0.001 0.000 0.224 136 D C 0.142 176.630 176.300 0.314 0.000 1.202 136 D CA 0.567 54.741 54.000 0.290 0.000 0.829 136 D CB 0.134 41.047 40.800 0.188 0.000 1.023 136 D HN 0.710 nan 8.370 nan 0.000 0.499 137 S N -1.768 114.071 115.700 0.231 0.000 2.579 137 S HA 0.330 4.801 4.470 0.001 0.000 0.272 137 S C 0.656 174.966 174.600 -0.483 0.000 1.141 137 S CA -0.771 57.434 58.200 0.009 0.000 0.843 137 S CB 2.245 65.443 63.200 -0.003 0.000 1.122 137 S HN -0.064 nan 8.310 nan 0.000 0.468 138 E N 1.409 121.047 120.200 -0.936 0.000 2.077 138 E HA -0.173 4.177 4.350 0.001 0.000 0.193 138 E C 1.814 178.178 176.600 -0.393 0.000 0.989 138 E CA 1.971 57.651 56.400 -1.199 0.000 0.800 138 E CB -0.268 28.767 29.700 -1.108 0.000 0.746 138 E HN 0.784 nan 8.360 nan 0.000 0.452 139 S N 0.511 116.063 115.700 -0.247 0.000 2.368 139 S HA -0.184 4.286 4.470 0.001 0.000 0.225 139 S C 2.013 176.564 174.600 -0.083 0.000 1.030 139 S CA 1.002 59.124 58.200 -0.129 0.000 0.999 139 S CB -0.419 62.729 63.200 -0.086 0.000 0.844 139 S HN 0.294 nan 8.310 nan 0.000 0.459 140 L N 0.846 122.040 121.223 -0.048 0.000 2.141 140 L HA 0.182 4.523 4.340 0.001 0.000 0.209 140 L C 2.093 178.991 176.870 0.046 0.000 1.094 140 L CA 1.306 56.153 54.840 0.011 0.000 0.763 140 L CB -1.066 41.026 42.059 0.056 0.000 0.908 140 L HN 0.364 nan 8.230 nan 0.000 0.437 141 F N 0.555 120.451 119.950 -0.091 0.000 2.095 141 F HA -0.233 4.295 4.527 0.001 0.000 0.298 141 F C 2.454 178.230 175.800 -0.041 0.000 1.104 141 F CA 1.743 59.731 58.000 -0.020 0.000 1.232 141 F CB -0.367 38.628 39.000 -0.008 0.000 0.987 141 F HN 0.019 nan 8.300 nan 0.000 0.475 142 R N 0.378 120.683 120.500 -0.326 0.000 2.096 142 R HA -0.134 4.206 4.340 0.001 0.000 0.235 142 R C 2.118 178.255 176.300 -0.272 0.000 1.127 142 R CA 1.755 57.621 56.100 -0.391 0.000 0.968 142 R CB -0.567 29.609 30.300 -0.208 0.000 0.861 142 R HN 0.462 nan 8.270 nan 0.000 0.440 143 E N 0.808 120.910 120.200 -0.165 0.000 2.077 143 E HA -0.163 4.187 4.350 0.001 0.000 0.193 143 E C 2.115 178.633 176.600 -0.138 0.000 0.989 143 E CA 1.061 57.390 56.400 -0.119 0.000 0.800 143 E CB -0.143 29.517 29.700 -0.066 0.000 0.746 143 E HN 0.351 nan 8.360 nan 0.000 0.452 144 A N 1.231 123.968 122.820 -0.139 0.000 1.865 144 A HA -0.189 4.132 4.320 0.001 0.000 0.217 144 A C 2.566 180.019 177.584 -0.218 0.000 1.191 144 A CA 1.520 53.480 52.037 -0.129 0.000 0.623 144 A CB -0.922 18.053 19.000 -0.042 0.000 0.826 144 A HN 0.133 nan 8.150 nan 0.000 0.444 145 V N -0.157 119.546 119.914 -0.352 0.000 2.332 145 V HA -0.274 3.846 4.120 0.001 0.000 0.248 145 V C 3.061 178.912 176.094 -0.405 0.000 1.055 145 V CA 2.043 64.077 62.300 -0.444 0.000 1.038 145 V CB -1.238 30.233 31.823 -0.587 0.000 0.651 145 V HN 0.647 nan 8.190 nan 0.000 0.450 146 A N -0.459 122.190 122.820 -0.285 0.000 1.933 146 A HA -0.285 4.036 4.320 0.001 0.000 0.218 146 A C 2.077 179.563 177.584 -0.163 0.000 1.175 146 A CA 2.182 54.106 52.037 -0.188 0.000 0.628 146 A CB -0.575 18.354 19.000 -0.118 0.000 0.814 146 A HN 0.549 nan 8.150 nan 0.000 0.444 147 D N -0.591 119.715 120.400 -0.156 0.000 2.162 147 D HA -0.054 4.586 4.640 0.001 0.000 0.203 147 D C 1.825 178.040 176.300 -0.142 0.000 0.967 147 D CA 0.648 54.574 54.000 -0.124 0.000 0.840 147 D CB -0.066 40.671 40.800 -0.105 0.000 0.972 147 D HN 0.290 nan 8.370 nan 0.000 0.482 148 I N 0.184 120.644 120.570 -0.184 0.000 2.233 148 I HA 0.085 4.256 4.170 0.001 0.000 0.243 148 I C 1.562 177.559 176.117 -0.201 0.000 1.093 148 I CA 1.277 62.466 61.300 -0.184 0.000 1.380 148 I CB -1.313 36.570 38.000 -0.196 0.000 1.067 148 I HN 0.142 nan 8.210 nan 0.000 0.413 149 G N -0.319 108.300 108.800 -0.301 0.000 2.712 149 G HA2 -0.214 3.747 3.960 0.001 0.000 0.683 149 G HA3 -0.214 3.747 3.960 0.001 0.000 0.683 149 G C -1.030 173.605 174.900 -0.441 0.000 1.320 149 G CA -0.744 44.176 45.100 -0.300 0.000 0.847 149 G HN 0.152 nan 8.290 nan 0.000 0.553 150 Y N 0.958 121.218 120.300 -0.066 0.000 2.420 150 Y HA 0.644 5.195 4.550 0.001 0.000 0.334 150 Y C -0.893 174.974 175.900 -0.055 0.000 1.094 150 Y CA -1.179 56.879 58.100 -0.070 0.000 1.126 150 Y CB 1.544 39.978 38.460 -0.042 0.000 1.217 150 Y HN 0.641 nan 8.280 nan 0.000 0.462 151 P HA 0.464 nan 4.420 nan 0.000 0.278 151 P C -1.064 176.099 177.300 -0.229 0.000 1.258 151 P CA -0.464 62.629 63.100 -0.011 0.000 0.811 151 P CB 1.149 32.780 31.700 -0.114 0.000 1.063 152 C N -1.144 117.960 119.300 -0.327 0.000 3.171 152 C HA 0.791 5.252 4.460 0.001 0.000 0.308 152 C C -0.622 174.165 174.990 -0.339 0.000 1.334 152 C CA -0.991 57.842 59.018 -0.309 0.000 1.473 152 C CB 0.384 27.977 27.740 -0.246 0.000 1.866 152 C HN 0.488 nan 8.230 nan 0.000 0.465 153 I N 1.606 122.059 120.570 -0.196 0.000 2.406 153 I HA 0.558 4.729 4.170 0.001 0.000 0.290 153 I C -0.189 175.951 176.117 0.039 0.000 0.999 153 I CA -0.580 60.671 61.300 -0.082 0.000 1.124 153 I CB 1.706 39.698 38.000 -0.014 0.000 1.289 153 I HN 0.675 nan 8.210 nan 0.000 0.441 154 V N 7.465 127.447 119.914 0.113 0.000 2.472 154 V HA 0.556 4.676 4.120 0.001 0.000 0.290 154 V C -0.567 175.589 176.094 0.103 0.000 1.037 154 V CA -0.164 62.229 62.300 0.155 0.000 0.908 154 V CB 1.380 33.356 31.823 0.255 0.000 0.985 154 V HN 0.770 nan 8.190 nan 0.000 0.454 155 K N 6.562 127.004 120.400 0.071 0.000 2.502 155 K HA 0.584 4.905 4.320 0.001 0.000 0.257 155 K C -2.963 173.645 176.600 0.014 0.000 0.938 155 K CA -1.911 54.402 56.287 0.043 0.000 0.819 155 K CB 2.086 34.624 32.500 0.062 0.000 1.333 155 K HN 0.316 nan 8.250 nan 0.000 0.434 156 P HA -0.064 nan 4.420 nan 0.000 0.271 156 P C 1.028 178.342 177.300 0.024 0.000 1.218 156 P CA -0.524 62.548 63.100 -0.047 0.000 0.780 156 P CB 0.631 32.274 31.700 -0.096 0.000 0.901 157 V N 0.149 120.099 119.914 0.060 0.000 2.759 157 V HA -0.046 4.074 4.120 0.001 0.000 0.256 157 V C 0.906 177.033 176.094 0.054 0.000 1.080 157 V CA 1.541 63.903 62.300 0.104 0.000 1.101 157 V CB -1.011 30.894 31.823 0.135 0.000 0.698 157 V HN 0.450 nan 8.190 nan 0.000 0.477 158 M N 2.198 121.809 119.600 0.017 0.000 2.006 158 M HA 0.589 5.069 4.480 0.001 0.000 0.314 158 M C -0.643 175.650 176.300 -0.011 0.000 0.926 158 M CA 0.038 55.341 55.300 0.004 0.000 0.906 158 M CB 0.960 33.557 32.600 -0.005 0.000 1.422 158 M HN 0.624 nan 8.290 nan 0.000 0.397 159 S N 1.914 117.614 115.700 -0.001 0.000 2.615 159 S HA 0.845 5.316 4.470 0.001 0.000 0.268 159 S C -0.995 173.607 174.600 0.004 0.000 1.146 159 S CA -0.597 57.597 58.200 -0.010 0.000 0.818 159 S CB 1.871 65.057 63.200 -0.023 0.000 1.111 159 S HN 0.751 nan 8.310 nan 0.000 0.465 160 S N -0.253 115.449 115.700 0.003 0.000 2.643 160 S HA 0.728 5.198 4.470 0.001 0.000 0.270 160 S C -0.039 174.573 174.600 0.021 0.000 1.166 160 S CA 0.273 58.480 58.200 0.010 0.000 0.815 160 S CB 0.751 63.949 63.200 -0.004 0.000 1.139 160 S HN 2.094 nan 8.310 nan 0.000 0.472 161 S N 0.261 115.978 115.700 0.029 0.000 3.402 161 S HA -0.127 4.344 4.470 0.001 0.000 0.329 161 S C 1.259 175.903 174.600 0.073 0.000 1.194 161 S CA 1.740 59.971 58.200 0.051 0.000 0.951 161 S CB -1.909 61.316 63.200 0.042 0.000 0.975 161 S HN 2.468 nan 8.310 nan 0.000 0.574 162 G N -0.102 108.745 108.800 0.079 0.000 2.159 162 G HA2 -0.328 3.632 3.960 0.001 0.000 0.256 162 G HA3 -0.328 3.632 3.960 0.001 0.000 0.256 162 G C -0.146 174.807 174.900 0.089 0.000 0.977 162 G CA 0.563 45.724 45.100 0.103 0.000 0.652 162 G HN 0.706 nan 8.290 nan 0.000 0.531 163 K N 0.105 120.529 120.400 0.041 0.000 2.451 163 K HA 0.424 4.745 4.320 0.001 0.000 0.280 163 K C 1.507 178.053 176.600 -0.089 0.000 1.020 163 K CA 0.556 56.835 56.287 -0.014 0.000 1.008 163 K CB 0.545 33.019 32.500 -0.044 0.000 0.917 163 K HN 1.314 nan 8.250 nan 0.000 0.478 164 G N 1.920 110.560 108.800 -0.267 0.000 2.166 164 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 164 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 164 G C -0.215 174.601 174.900 -0.139 0.000 0.986 164 G CA 0.123 44.877 45.100 -0.576 0.000 0.683 164 G HN 0.629 nan 8.290 nan 0.000 0.527 165 Q N -0.129 119.773 119.800 0.171 0.000 2.222 165 Q HA 0.655 4.995 4.340 0.001 0.000 0.252 165 Q C -0.463 175.741 176.000 0.340 0.000 0.926 165 Q CA -0.123 55.818 55.803 0.230 0.000 0.899 165 Q CB 1.666 30.514 28.738 0.183 0.000 1.250 165 Q HN 0.194 nan 8.270 nan 0.000 0.441 166 T N 1.554 116.263 114.554 0.258 0.000 2.921 166 T HA 0.296 4.646 4.350 0.001 0.000 0.297 166 T C -1.404 173.429 174.700 0.221 0.000 1.013 166 T CA -0.541 61.698 62.100 0.232 0.000 0.990 166 T CB 0.557 69.554 68.868 0.214 0.000 1.023 166 T HN 0.379 nan 8.240 nan 0.000 0.447 167 F N 4.647 124.662 119.950 0.109 0.000 2.405 167 F HA 0.499 5.026 4.527 0.001 0.000 0.358 167 F C -0.185 175.683 175.800 0.112 0.000 1.151 167 F CA -1.141 56.918 58.000 0.099 0.000 1.161 167 F CB -0.095 38.947 39.000 0.070 0.000 1.245 167 F HN 0.437 nan 8.300 nan 0.000 0.545 168 I N 7.885 128.439 120.570 -0.028 0.000 2.322 168 I HA 0.239 4.410 4.170 0.001 0.000 0.292 168 I C 0.865 177.078 176.117 0.161 0.000 1.060 168 I CA -0.099 61.277 61.300 0.126 0.000 1.309 168 I CB 0.990 39.096 38.000 0.178 0.000 1.415 168 I HN 0.631 nan 8.210 nan 0.000 0.492 169 R N 3.501 124.141 120.500 0.234 0.000 2.237 169 R HA 0.165 4.506 4.340 0.001 0.000 0.195 169 R C 0.320 176.607 176.300 -0.022 0.000 0.956 169 R CA 0.228 56.448 56.100 0.199 0.000 1.029 169 R CB 0.307 30.729 30.300 0.204 0.000 0.972 169 R HN 0.742 nan 8.270 nan 0.000 0.493 170 S N -1.759 113.858 115.700 -0.139 0.000 2.588 170 S HA 0.476 4.947 4.470 0.001 0.000 0.269 170 S C 0.386 174.799 174.600 -0.313 0.000 1.157 170 S CA -0.408 57.436 58.200 -0.593 0.000 0.824 170 S CB 1.563 64.559 63.200 -0.339 0.000 1.126 170 S HN -0.003 nan 8.310 nan 0.000 0.464 171 A N 0.709 123.282 122.820 -0.412 0.000 2.032 171 A HA -0.116 4.205 4.320 0.001 0.000 0.221 171 A C 1.910 179.505 177.584 0.018 0.000 1.165 171 A CA 2.416 54.435 52.037 -0.031 0.000 0.645 171 A CB -1.282 17.695 19.000 -0.037 0.000 0.807 171 A HN 1.098 nan 8.150 nan 0.000 0.453 172 E N 0.476 120.658 120.200 -0.030 0.000 2.171 172 E HA -0.253 4.098 4.350 0.001 0.000 0.197 172 E C 1.863 178.500 176.600 0.062 0.000 0.997 172 E CA 2.084 58.490 56.400 0.011 0.000 0.810 172 E CB -0.439 29.255 29.700 -0.011 0.000 0.738 172 E HN 0.743 nan 8.360 nan 0.000 0.467 173 Q N -0.184 119.671 119.800 0.091 0.000 2.389 173 Q HA 0.084 4.424 4.340 0.001 0.000 0.204 173 Q C 2.169 178.298 176.000 0.215 0.000 0.944 173 Q CA 0.513 56.399 55.803 0.138 0.000 0.908 173 Q CB -0.004 28.826 28.738 0.154 0.000 1.002 173 Q HN 0.335 nan 8.270 nan 0.000 0.493 174 L N 0.407 121.774 121.223 0.240 0.000 2.030 174 L HA -0.356 3.984 4.340 0.001 0.000 0.222 174 L C 2.466 179.588 176.870 0.420 0.000 1.082 174 L CA 1.664 56.717 54.840 0.355 0.000 0.785 174 L CB -0.876 41.317 42.059 0.223 0.000 0.895 174 L HN 0.305 nan 8.230 nan 0.000 0.439 175 A N -0.463 122.519 122.820 0.270 0.000 1.873 175 A HA -0.217 4.104 4.320 0.001 0.000 0.215 175 A C 2.191 179.933 177.584 0.263 0.000 1.186 175 A CA 1.602 53.793 52.037 0.257 0.000 0.616 175 A CB -0.497 18.603 19.000 0.167 0.000 0.823 175 A HN 0.586 nan 8.150 nan 0.000 0.442 176 Q N -0.351 119.567 119.800 0.197 0.000 2.119 176 Q HA -0.025 4.316 4.340 0.001 0.000 0.201 176 Q C 2.341 178.455 176.000 0.189 0.000 0.972 176 Q CA 1.165 57.063 55.803 0.159 0.000 0.847 176 Q CB -0.459 28.332 28.738 0.087 0.000 0.903 176 Q HN 0.626 nan 8.270 nan 0.000 0.433 177 A N 1.976 124.930 122.820 0.224 0.000 1.908 177 A HA -0.202 4.118 4.320 0.001 0.000 0.218 177 A C 1.783 179.441 177.584 0.123 0.000 1.181 177 A CA 1.309 53.484 52.037 0.230 0.000 0.627 177 A CB -1.207 17.986 19.000 0.321 0.000 0.818 177 A HN 0.736 nan 8.150 nan 0.000 0.445 178 W N 0.805 122.038 121.300 -0.112 0.000 2.378 178 W HA -0.168 4.493 4.660 0.001 0.000 0.313 178 W C 2.017 178.449 176.519 -0.146 0.000 1.197 178 W CA 2.022 59.146 57.345 -0.369 0.000 1.304 178 W CB -0.455 28.807 29.460 -0.330 0.000 1.148 178 W HN 0.367 nan 8.180 nan 0.000 0.494 179 K N -0.090 120.312 120.400 0.003 0.000 2.001 179 K HA -0.338 3.982 4.320 0.001 0.000 0.214 179 K C 2.279 178.801 176.600 -0.130 0.000 1.050 179 K CA 2.447 58.694 56.287 -0.067 0.000 0.934 179 K CB -1.274 31.296 32.500 0.116 0.000 0.718 179 K HN 0.187 nan 8.250 nan 0.000 0.443 180 Y N 0.280 120.501 120.300 -0.131 0.000 2.298 180 Y HA -0.261 4.289 4.550 0.001 0.000 0.287 180 Y C 1.689 177.483 175.900 -0.177 0.000 1.164 180 Y CA 1.391 59.424 58.100 -0.111 0.000 1.229 180 Y CB -0.049 38.385 38.460 -0.042 0.000 0.977 180 Y HN 0.211 nan 8.280 nan 0.000 0.538 181 A N -0.774 121.868 122.820 -0.298 0.000 2.235 181 A HA -0.043 4.277 4.320 0.001 0.000 0.208 181 A C 1.725 179.003 177.584 -0.510 0.000 1.172 181 A CA 0.699 52.488 52.037 -0.414 0.000 0.786 181 A CB -0.188 18.577 19.000 -0.391 0.000 0.804 181 A HN 0.476 nan 8.150 nan 0.000 0.479 182 Q N -0.950 118.539 119.800 -0.518 0.000 2.378 182 Q HA 0.068 4.408 4.340 0.001 0.000 0.216 182 Q C 1.590 177.417 176.000 -0.287 0.000 0.892 182 Q CA 0.736 56.272 55.803 -0.445 0.000 0.931 182 Q CB 0.070 28.532 28.738 -0.461 0.000 1.086 182 Q HN 0.802 nan 8.270 nan 0.000 0.528 183 Q N -0.132 119.491 119.800 -0.295 0.000 2.123 183 Q HA 0.093 4.434 4.340 0.001 0.000 0.196 183 Q C 0.895 176.745 176.000 -0.249 0.000 0.958 183 Q CA 1.118 56.782 55.803 -0.232 0.000 0.841 183 Q CB 0.187 28.800 28.738 -0.207 0.000 0.915 183 Q HN 0.268 nan 8.270 nan 0.000 0.455 191 R N -0.821 119.712 120.500 0.055 0.000 2.582 191 R HA 0.637 4.977 4.340 0.001 0.000 0.271 191 R C 0.258 176.626 176.300 0.113 0.000 1.078 191 R CA -0.148 56.031 56.100 0.131 0.000 1.127 191 R CB 1.115 31.499 30.300 0.139 0.000 1.038 191 R HN 0.951 nan 8.270 nan 0.000 0.500 192 V N 1.494 121.525 119.914 0.195 0.000 3.126 192 V HA 0.624 4.744 4.120 0.001 0.000 0.314 192 V C -0.491 175.757 176.094 0.256 0.000 1.138 192 V CA -1.098 61.299 62.300 0.162 0.000 1.034 192 V CB 1.777 33.648 31.823 0.079 0.000 1.075 192 V HN 0.827 nan 8.190 nan 0.000 0.442 193 I N 1.424 122.080 120.570 0.143 0.000 2.493 193 I HA 0.711 4.881 4.170 0.001 0.000 0.298 193 I C -1.128 174.985 176.117 -0.006 0.000 0.998 193 I CA -0.953 60.302 61.300 -0.075 0.000 1.137 193 I CB 2.019 39.908 38.000 -0.184 0.000 1.310 193 I HN 0.601 nan 8.210 nan 0.000 0.445 194 V N 6.741 126.618 119.914 -0.061 0.000 2.376 194 V HA 0.402 4.523 4.120 0.001 0.000 0.287 194 V C -0.606 175.460 176.094 -0.047 0.000 1.015 194 V CA -0.566 61.741 62.300 0.011 0.000 0.834 194 V CB 1.384 33.229 31.823 0.037 0.000 1.001 194 V HN 0.706 nan 8.190 nan 0.000 0.428 195 E N 2.706 122.893 120.200 -0.022 0.000 2.207 195 E HA 0.624 4.975 4.350 0.001 0.000 0.270 195 E C 0.323 176.901 176.600 -0.036 0.000 0.927 195 E CA -0.748 55.653 56.400 0.002 0.000 0.799 195 E CB 2.189 31.923 29.700 0.056 0.000 1.172 195 E HN 0.765 nan 8.360 nan 0.000 0.404 196 G N 0.831 109.620 108.800 -0.019 0.000 2.483 196 G HA2 0.238 4.199 3.960 0.001 0.000 0.248 196 G HA3 0.238 4.199 3.960 0.001 0.000 0.248 196 G C -0.090 174.792 174.900 -0.030 0.000 1.248 196 G CA -0.493 44.578 45.100 -0.049 0.000 0.838 196 G HN 0.279 nan 8.290 nan 0.000 0.566 197 V N 2.314 122.183 119.914 -0.075 0.000 2.470 197 V HA 0.081 4.201 4.120 0.001 0.000 0.276 197 V C 0.476 176.550 176.094 -0.032 0.000 1.040 197 V CA -0.319 61.947 62.300 -0.057 0.000 1.008 197 V CB 1.184 32.964 31.823 -0.072 0.000 0.990 197 V HN 0.445 nan 8.190 nan 0.000 0.477 198 V N 6.368 126.251 119.914 -0.052 0.000 2.406 198 V HA 0.272 4.393 4.120 0.001 0.000 0.272 198 V C 0.588 176.594 176.094 -0.147 0.000 1.043 198 V CA -0.748 61.525 62.300 -0.046 0.000 0.915 198 V CB 1.342 33.169 31.823 0.007 0.000 0.988 198 V HN 0.661 nan 8.190 nan 0.000 0.466 199 K N 6.268 126.597 120.400 -0.118 0.000 2.150 199 K HA 0.261 4.582 4.320 0.001 0.000 0.261 199 K C -0.434 176.062 176.600 -0.174 0.000 1.127 199 K CA -0.120 56.033 56.287 -0.223 0.000 0.989 199 K CB -0.009 32.416 32.500 -0.125 0.000 1.475 199 K HN 0.594 nan 8.250 nan 0.000 0.391 200 F N -0.350 119.508 119.950 -0.153 0.000 2.380 200 F HA 0.335 4.863 4.527 0.001 0.000 0.321 200 F C 1.016 176.777 175.800 -0.065 0.000 1.103 200 F CA -0.801 57.124 58.000 -0.125 0.000 1.067 200 F CB 0.625 39.524 39.000 -0.168 0.000 1.265 200 F HN 0.151 nan 8.300 nan 0.000 0.517 201 D N 0.723 121.231 120.400 0.181 0.000 2.162 201 D HA 0.045 4.686 4.640 0.001 0.000 0.203 201 D C -0.125 176.464 176.300 0.482 0.000 0.967 201 D CA 1.757 55.888 54.000 0.219 0.000 0.840 201 D CB -0.037 40.880 40.800 0.194 0.000 0.972 201 D HN 0.487 nan 8.370 nan 0.000 0.482 202 F N -0.997 119.220 119.950 0.446 0.000 2.770 202 F HA 0.409 4.936 4.527 0.001 0.000 0.313 202 F C -1.355 174.491 175.800 0.077 0.000 1.154 202 F CA -1.464 56.761 58.000 0.377 0.000 0.923 202 F CB 0.993 40.146 39.000 0.255 0.000 1.301 202 F HN -0.249 nan 8.300 nan 0.000 0.449 203 E N 2.200 122.402 120.200 0.003 0.000 2.256 203 E HA 0.813 5.163 4.350 0.001 0.000 0.267 203 E C -1.212 175.212 176.600 -0.292 0.000 0.892 203 E CA -0.990 55.178 56.400 -0.386 0.000 0.775 203 E CB 3.175 32.465 29.700 -0.684 0.000 1.207 203 E HN 0.915 nan 8.360 nan 0.000 0.420 204 I N -1.916 118.537 120.570 -0.196 0.000 3.174 204 I HA 0.602 4.772 4.170 0.001 0.000 0.313 204 I C -1.017 175.126 176.117 0.043 0.000 1.155 204 I CA -0.941 60.338 61.300 -0.036 0.000 0.977 204 I CB 2.731 40.749 38.000 0.031 0.000 1.248 204 I HN 0.380 nan 8.210 nan 0.000 0.453 205 T N 4.258 118.803 114.554 -0.014 0.000 2.815 205 T HA 0.483 4.834 4.350 0.001 0.000 0.289 205 T C -0.815 173.793 174.700 -0.154 0.000 1.000 205 T CA -0.199 61.772 62.100 -0.217 0.000 0.958 205 T CB 1.217 69.783 68.868 -0.504 0.000 0.944 205 T HN 0.477 nan 8.240 nan 0.000 0.442 206 L N 5.435 126.589 121.223 -0.115 0.000 2.272 206 L HA 0.485 4.826 4.340 0.001 0.000 0.284 206 L C -0.600 176.272 176.870 0.003 0.000 1.045 206 L CA -0.523 54.299 54.840 -0.030 0.000 0.842 206 L CB 0.065 42.122 42.059 -0.002 0.000 1.224 206 L HN 0.608 nan 8.230 nan 0.000 0.430 207 L N 5.318 126.536 121.223 -0.009 0.000 2.485 207 L HA 0.270 4.611 4.340 0.001 0.000 0.279 207 L C 0.067 176.989 176.870 0.087 0.000 1.124 207 L CA 0.159 54.998 54.840 -0.002 0.000 0.888 207 L CB -0.086 41.934 42.059 -0.065 0.000 1.217 207 L HN 0.579 nan 8.230 nan 0.000 0.464 208 T N 2.802 117.430 114.554 0.124 0.000 2.786 208 T HA 0.461 4.812 4.350 0.001 0.000 0.283 208 T C -0.085 174.695 174.700 0.134 0.000 0.992 208 T CA -0.492 61.671 62.100 0.106 0.000 0.954 208 T CB 1.812 70.761 68.868 0.136 0.000 0.934 208 T HN 0.165 nan 8.240 nan 0.000 0.440 209 V N 2.697 122.631 119.914 0.034 0.000 2.370 209 V HA 0.585 4.705 4.120 0.001 0.000 0.279 209 V C 0.379 176.517 176.094 0.074 0.000 1.029 209 V CA -0.777 61.583 62.300 0.100 0.000 0.870 209 V CB 1.521 33.357 31.823 0.022 0.000 0.984 209 V HN 0.879 nan 8.190 nan 0.000 0.451 210 S N 3.617 119.442 115.700 0.207 0.000 2.438 210 S HA 0.834 5.305 4.470 0.001 0.000 0.316 210 S C -0.095 174.592 174.600 0.145 0.000 1.084 210 S CA 0.229 58.539 58.200 0.183 0.000 1.107 210 S CB 0.665 64.052 63.200 0.312 0.000 0.981 210 S HN 1.200 nan 8.310 nan 0.000 0.466 211 A N 3.722 126.486 122.820 -0.094 0.000 2.504 211 A HA 0.695 5.016 4.320 0.001 0.000 0.285 211 A C 0.908 178.017 177.584 -0.791 0.000 1.261 211 A CA -0.433 51.250 52.037 -0.590 0.000 0.741 211 A CB 0.338 19.145 19.000 -0.322 0.000 1.327 211 A HN 0.927 nan 8.150 nan 0.000 0.441 212 V N 0.660 120.003 119.914 -0.952 0.000 2.469 212 V HA -0.137 3.984 4.120 0.001 0.000 0.251 212 V C 1.258 177.262 176.094 -0.150 0.000 1.064 212 V CA 2.920 64.956 62.300 -0.441 0.000 1.066 212 V CB -0.652 31.021 31.823 -0.249 0.000 0.667 212 V HN 0.915 nan 8.190 nan 0.000 0.461 213 D N -1.368 118.958 120.400 -0.123 0.000 2.460 213 D HA 0.392 5.032 4.640 0.001 0.000 0.229 213 D C 0.713 177.005 176.300 -0.015 0.000 1.170 213 D CA 0.760 54.748 54.000 -0.020 0.000 0.827 213 D CB 0.056 40.878 40.800 0.037 0.000 0.973 213 D HN 0.641 nan 8.370 nan 0.000 0.496 214 G N -0.863 107.904 108.800 -0.056 0.000 2.526 214 G HA2 -0.101 3.859 3.960 0.001 0.000 0.250 214 G HA3 -0.101 3.859 3.960 0.001 0.000 0.250 214 G C -1.106 173.708 174.900 -0.144 0.000 1.289 214 G CA -0.429 44.604 45.100 -0.112 0.000 0.947 214 G HN 0.285 nan 8.290 nan 0.000 0.517 215 V N 2.240 121.986 119.914 -0.280 0.000 2.394 215 V HA 0.617 4.738 4.120 0.001 0.000 0.282 215 V C 0.190 175.880 176.094 -0.674 0.000 1.031 215 V CA -0.478 61.597 62.300 -0.374 0.000 0.881 215 V CB 1.300 32.894 31.823 -0.382 0.000 0.982 215 V HN 0.748 nan 8.190 nan 0.000 0.451 216 H N 3.810 122.566 119.070 -0.523 0.000 2.679 216 H HA 0.561 5.118 4.556 0.001 0.000 0.367 216 H C -1.396 173.550 175.328 -0.636 0.000 1.162 216 H CA -0.410 55.340 56.048 -0.497 0.000 1.181 216 H CB 2.265 31.889 29.762 -0.230 0.000 1.693 216 H HN 0.487 nan 8.280 nan 0.000 0.538 217 F N 0.321 120.326 119.950 0.092 0.000 2.495 217 F HA 0.299 4.827 4.527 0.001 0.000 0.327 217 F C 0.407 176.220 175.800 0.022 0.000 1.103 217 F CA -0.691 57.331 58.000 0.038 0.000 0.949 217 F CB 1.113 40.117 39.000 0.007 0.000 1.142 217 F HN 0.332 nan 8.300 nan 0.000 0.457 218 C N 1.790 121.189 119.300 0.165 0.000 2.500 218 C HA 0.693 5.154 4.460 0.001 0.000 0.367 218 C C 0.865 175.904 174.990 0.082 0.000 1.283 218 C CA -0.751 58.312 59.018 0.074 0.000 2.456 218 C CB 0.513 28.260 27.740 0.011 0.000 2.457 218 C HN 0.940 nan 8.230 nan 0.000 0.632 219 A N 3.542 126.387 122.820 0.041 0.000 2.483 219 A HA 0.433 4.754 4.320 0.001 0.000 0.238 219 A C -2.098 175.498 177.584 0.020 0.000 1.070 219 A CA -0.606 51.452 52.037 0.036 0.000 0.770 219 A CB -0.525 18.492 19.000 0.028 0.000 1.008 219 A HN 0.747 nan 8.150 nan 0.000 0.497 220 P HA 0.132 nan 4.420 nan 0.000 0.264 220 P C -0.690 176.596 177.300 -0.023 0.000 1.193 220 P CA 0.213 63.317 63.100 0.006 0.000 0.763 220 P CB 0.420 32.143 31.700 0.037 0.000 0.810 221 V N 4.242 124.111 119.914 -0.074 0.000 2.347 221 V HA 0.446 4.566 4.120 0.001 0.000 0.280 221 V C 1.128 177.063 176.094 -0.264 0.000 1.021 221 V CA -0.268 61.930 62.300 -0.169 0.000 0.847 221 V CB 1.088 32.808 31.823 -0.172 0.000 0.990 221 V HN 0.731 nan 8.190 nan 0.000 0.444 222 G N 3.620 112.037 108.800 -0.637 0.000 2.507 222 G HA2 0.608 4.568 3.960 0.001 0.000 0.271 222 G HA3 0.608 4.568 3.960 0.001 0.000 0.271 222 G C -0.685 173.333 174.900 -1.470 0.000 1.189 222 G CA -0.206 44.322 45.100 -0.953 0.000 0.859 222 G HN 1.071 nan 8.290 nan 0.000 0.542 223 H N -1.943 116.492 119.070 -1.058 0.000 3.064 223 H HA 0.664 5.221 4.556 0.001 0.000 0.352 223 H C -0.820 174.497 175.328 -0.017 0.000 1.260 223 H CA -1.119 54.535 56.048 -0.657 0.000 1.160 223 H CB 1.535 31.142 29.762 -0.259 0.000 1.879 223 H HN 0.570 nan 8.280 nan 0.000 0.544 224 R N 2.221 122.946 120.500 0.374 0.000 2.343 224 R HA 0.289 4.629 4.340 0.001 0.000 0.320 224 R C -1.100 175.426 176.300 0.376 0.000 0.956 224 R CA -0.754 55.602 56.100 0.428 0.000 0.836 224 R CB 1.054 31.642 30.300 0.479 0.000 1.151 224 R HN 0.694 nan 8.270 nan 0.000 0.450 225 Q N 2.582 122.580 119.800 0.330 0.000 2.266 225 Q HA 0.246 4.586 4.340 0.001 0.000 0.261 225 Q C -1.024 175.100 176.000 0.206 0.000 0.985 225 Q CA -0.429 55.551 55.803 0.295 0.000 0.873 225 Q CB 2.489 31.418 28.738 0.317 0.000 1.306 225 Q HN 0.637 nan 8.270 nan 0.000 0.447 226 E N 1.831 122.128 120.200 0.161 0.000 2.281 226 E HA 0.162 4.513 4.350 0.001 0.000 0.266 226 E C -1.215 175.445 176.600 0.100 0.000 0.893 226 E CA -0.278 56.188 56.400 0.110 0.000 0.798 226 E CB 0.679 30.428 29.700 0.081 0.000 1.245 226 E HN 0.494 nan 8.360 nan 0.000 0.410 227 D N 3.328 123.785 120.400 0.095 0.000 2.907 227 D HA -0.166 4.474 4.640 0.001 0.000 0.226 227 D C 0.709 177.088 176.300 0.132 0.000 1.141 227 D CA 1.493 55.554 54.000 0.102 0.000 0.779 227 D CB -1.487 39.362 40.800 0.081 0.000 1.095 227 D HN 0.986 nan 8.370 nan 0.000 0.430 228 G N 0.030 108.924 108.800 0.157 0.000 2.180 228 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 228 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 228 G C -0.078 174.924 174.900 0.170 0.000 0.989 228 G CA 0.719 45.927 45.100 0.180 0.000 0.692 228 G HN 0.589 nan 8.290 nan 0.000 0.526 229 D N -0.812 119.681 120.400 0.156 0.000 2.278 229 D HA 0.495 5.135 4.640 0.001 0.000 0.245 229 D C 0.427 176.839 176.300 0.186 0.000 1.052 229 D CA -0.945 53.144 54.000 0.149 0.000 0.834 229 D CB 0.461 41.320 40.800 0.097 0.000 1.194 229 D HN 0.326 nan 8.370 nan 0.000 0.481 230 Y N 3.707 124.066 120.300 0.099 0.000 2.610 230 Y HA 0.212 4.763 4.550 0.001 0.000 0.332 230 Y C 0.508 176.481 175.900 0.122 0.000 1.201 230 Y CA 0.176 58.349 58.100 0.123 0.000 1.465 230 Y CB 0.796 39.296 38.460 0.067 0.000 1.283 230 Y HN 0.281 nan 8.280 nan 0.000 0.563 231 R N 2.814 123.270 120.500 -0.072 0.000 2.243 231 R HA 0.258 4.598 4.340 0.001 0.000 0.193 231 R C -0.547 175.682 176.300 -0.119 0.000 0.933 231 R CA 0.291 56.286 56.100 -0.174 0.000 1.105 231 R CB 0.056 30.372 30.300 0.027 0.000 1.169 231 R HN 0.795 nan 8.270 nan 0.000 0.599 232 E N -0.094 120.252 120.200 0.244 0.000 2.383 232 E HA 0.409 4.759 4.350 0.001 0.000 0.275 232 E C -1.201 175.775 176.600 0.627 0.000 0.918 232 E CA -0.572 56.090 56.400 0.436 0.000 0.764 232 E CB 2.398 32.369 29.700 0.451 0.000 1.252 232 E HN 0.071 nan 8.360 nan 0.000 0.449 233 S N 0.162 116.191 115.700 0.548 0.000 2.595 233 S HA 0.881 5.352 4.470 0.001 0.000 0.281 233 S C -1.621 173.162 174.600 0.305 0.000 1.117 233 S CA -1.035 57.255 58.200 0.149 0.000 0.873 233 S CB 1.009 64.173 63.200 -0.060 0.000 1.108 233 S HN 0.670 nan 8.310 nan 0.000 0.477 234 W N -0.016 121.367 121.300 0.138 0.000 3.074 234 W HA 0.806 5.466 4.660 0.001 0.000 0.332 234 W C -1.459 175.100 176.519 0.067 0.000 1.253 234 W CA -0.764 56.637 57.345 0.094 0.000 1.180 234 W CB 1.035 30.541 29.460 0.075 0.000 1.445 234 W HN 0.920 nan 8.180 nan 0.000 0.573 235 Q N 1.816 121.778 119.800 0.269 0.000 2.352 235 Q HA 0.427 4.767 4.340 0.001 0.000 0.270 235 Q C -2.901 173.197 176.000 0.164 0.000 1.006 235 Q CA -1.860 54.034 55.803 0.151 0.000 0.880 235 Q CB 3.473 32.247 28.738 0.060 0.000 1.392 235 Q HN 0.235 nan 8.270 nan 0.000 0.401 236 P HA 0.139 nan 4.420 nan 0.000 0.279 236 P C -1.461 175.948 177.300 0.183 0.000 1.252 236 P CA -0.432 62.736 63.100 0.115 0.000 0.811 236 P CB 0.850 32.595 31.700 0.075 0.000 1.035 237 Q N 1.399 121.285 119.800 0.143 0.000 2.296 237 Q HA 0.142 4.483 4.340 0.001 0.000 0.257 237 Q C -0.358 175.662 176.000 0.033 0.000 0.942 237 Q CA -0.099 55.795 55.803 0.152 0.000 0.939 237 Q CB 0.408 29.205 28.738 0.098 0.000 1.198 237 Q HN 0.248 nan 8.270 nan 0.000 0.429 238 Q N 4.033 123.813 119.800 -0.035 0.000 2.337 238 Q HA 0.220 4.561 4.340 0.001 0.000 0.270 238 Q C -0.474 175.514 176.000 -0.021 0.000 1.002 238 Q CA 0.711 56.493 55.803 -0.034 0.000 0.888 238 Q CB 0.720 29.427 28.738 -0.051 0.000 1.222 238 Q HN 0.699 nan 8.270 nan 0.000 0.400 239 M N 0.708 120.360 119.600 0.086 0.000 2.520 239 M HA 0.218 4.698 4.480 0.001 0.000 0.283 239 M C -0.220 176.151 176.300 0.118 0.000 1.237 239 M CA -0.791 54.623 55.300 0.190 0.000 0.885 239 M CB 2.413 35.131 32.600 0.197 0.000 1.727 239 M HN 0.683 nan 8.290 nan 0.000 0.468 240 S N 0.699 116.474 115.700 0.124 0.000 2.584 240 S HA 0.272 4.742 4.470 0.001 0.000 0.270 240 S C -2.162 172.467 174.600 0.049 0.000 1.346 240 S CA -0.777 57.468 58.200 0.074 0.000 1.018 240 S CB 0.159 63.400 63.200 0.068 0.000 0.899 240 S HN 0.468 nan 8.310 nan 0.000 0.542 241 P HA -0.090 nan 4.420 nan 0.000 0.215 241 P C 1.682 178.984 177.300 0.003 0.000 1.153 241 P CA 0.480 63.588 63.100 0.014 0.000 0.853 241 P CB -0.083 31.624 31.700 0.012 0.000 0.788 242 L N -0.202 121.027 121.223 0.009 0.000 2.017 242 L HA -0.109 4.232 4.340 0.001 0.000 0.208 242 L C 2.269 179.136 176.870 -0.004 0.000 1.073 242 L CA 2.124 56.965 54.840 0.002 0.000 0.745 242 L CB -1.618 40.446 42.059 0.009 0.000 0.894 242 L HN -0.110 nan 8.230 nan 0.000 0.432 243 A N -0.855 121.972 122.820 0.012 0.000 1.902 243 A HA -0.201 4.119 4.320 0.001 0.000 0.217 243 A C 2.245 179.820 177.584 -0.015 0.000 1.181 243 A CA 1.890 53.932 52.037 0.008 0.000 0.623 243 A CB -0.998 18.029 19.000 0.045 0.000 0.818 243 A HN 0.472 nan 8.150 nan 0.000 0.443 244 L N 0.245 121.461 121.223 -0.012 0.000 2.046 244 L HA -0.156 4.185 4.340 0.001 0.000 0.208 244 L C 2.359 179.157 176.870 -0.120 0.000 1.077 244 L CA 2.741 57.548 54.840 -0.055 0.000 0.747 244 L CB -0.611 41.428 42.059 -0.035 0.000 0.896 244 L HN 0.639 nan 8.230 nan 0.000 0.432 245 E N -0.554 119.593 120.200 -0.089 0.000 2.077 245 E HA -0.271 4.080 4.350 0.001 0.000 0.193 245 E C 2.290 178.822 176.600 -0.113 0.000 0.989 245 E CA 1.225 57.561 56.400 -0.107 0.000 0.800 245 E CB -0.118 29.545 29.700 -0.061 0.000 0.746 245 E HN 0.504 nan 8.360 nan 0.000 0.452 246 R N 0.174 120.628 120.500 -0.077 0.000 2.081 246 R HA -0.093 4.248 4.340 0.001 0.000 0.235 246 R C 2.497 178.745 176.300 -0.088 0.000 1.131 246 R CA 1.231 57.292 56.100 -0.066 0.000 0.960 246 R CB -0.357 29.920 30.300 -0.038 0.000 0.856 246 R HN 0.220 nan 8.270 nan 0.000 0.436 247 A N 1.074 123.830 122.820 -0.106 0.000 1.902 247 A HA -0.218 4.103 4.320 0.001 0.000 0.217 247 A C 2.048 179.513 177.584 -0.198 0.000 1.181 247 A CA 1.246 53.212 52.037 -0.118 0.000 0.623 247 A CB -0.372 18.563 19.000 -0.108 0.000 0.818 247 A HN 0.328 nan 8.150 nan 0.000 0.443 248 Q N -0.521 119.070 119.800 -0.349 0.000 2.084 248 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 248 Q C 1.991 177.818 176.000 -0.288 0.000 0.978 248 Q CA 1.648 57.043 55.803 -0.680 0.000 0.844 248 Q CB -0.188 27.921 28.738 -1.049 0.000 0.898 248 Q HN 0.780 nan 8.270 nan 0.000 0.426 249 E N 0.511 120.613 120.200 -0.162 0.000 2.077 249 E HA -0.187 4.164 4.350 0.001 0.000 0.193 249 E C 1.977 178.551 176.600 -0.042 0.000 0.989 249 E CA 0.980 57.343 56.400 -0.061 0.000 0.800 249 E CB -0.124 29.544 29.700 -0.054 0.000 0.746 249 E HN 0.359 nan 8.360 nan 0.000 0.452 250 I N 1.225 121.761 120.570 -0.057 0.000 2.179 250 I HA -0.276 3.894 4.170 0.001 0.000 0.242 250 I C 2.583 178.674 176.117 -0.043 0.000 1.088 250 I CA 1.035 62.304 61.300 -0.053 0.000 1.357 250 I CB -0.314 37.672 38.000 -0.023 0.000 1.051 250 I HN 0.085 nan 8.210 nan 0.000 0.409 251 A N 0.693 123.516 122.820 0.006 0.000 1.902 251 A HA -0.254 4.067 4.320 0.001 0.000 0.217 251 A C 2.431 180.053 177.584 0.064 0.000 1.181 251 A CA 1.835 53.911 52.037 0.066 0.000 0.623 251 A CB -0.679 18.416 19.000 0.158 0.000 0.818 251 A HN 0.368 nan 8.150 nan 0.000 0.443 252 R N -0.011 120.582 120.500 0.155 0.000 2.083 252 R HA -0.170 4.171 4.340 0.001 0.000 0.237 252 R C 2.080 178.356 176.300 -0.041 0.000 1.137 252 R CA 1.895 58.053 56.100 0.096 0.000 0.951 252 R CB -0.257 30.149 30.300 0.177 0.000 0.851 252 R HN 0.467 nan 8.270 nan 0.000 0.434 253 K N -0.033 120.334 120.400 -0.055 0.000 2.063 253 K HA -0.120 4.200 4.320 0.001 0.000 0.208 253 K C 2.104 178.611 176.600 -0.156 0.000 1.048 253 K CA 1.627 57.854 56.287 -0.100 0.000 0.928 253 K CB -0.216 32.222 32.500 -0.102 0.000 0.713 253 K HN 0.109 nan 8.250 nan 0.000 0.442 254 V N 1.692 121.488 119.914 -0.197 0.000 2.295 254 V HA -0.221 3.900 4.120 0.001 0.000 0.246 254 V C 2.537 178.459 176.094 -0.287 0.000 1.049 254 V CA 1.904 64.051 62.300 -0.254 0.000 1.024 254 V CB -0.564 31.099 31.823 -0.267 0.000 0.648 254 V HN 0.245 nan 8.190 nan 0.000 0.447 255 V N -1.217 118.460 119.914 -0.396 0.000 2.343 255 V HA -0.226 3.894 4.120 0.001 0.000 0.247 255 V C 2.180 178.009 176.094 -0.442 0.000 1.051 255 V CA 2.033 63.876 62.300 -0.763 0.000 1.036 255 V CB -0.795 30.387 31.823 -1.068 0.000 0.654 255 V HN 0.455 nan 8.190 nan 0.000 0.451 256 L N 0.507 121.586 121.223 -0.241 0.000 2.093 256 L HA -0.016 4.324 4.340 0.001 0.000 0.208 256 L C 3.067 179.880 176.870 -0.096 0.000 1.085 256 L CA 1.592 56.358 54.840 -0.123 0.000 0.755 256 L CB -0.919 41.090 42.059 -0.082 0.000 0.904 256 L HN 0.460 nan 8.230 nan 0.000 0.435 257 A N 0.124 122.876 122.820 -0.114 0.000 1.898 257 A HA -0.149 4.172 4.320 0.001 0.000 0.216 257 A C 2.244 179.794 177.584 -0.056 0.000 1.181 257 A CA 1.300 53.287 52.037 -0.084 0.000 0.620 257 A CB -0.617 18.320 19.000 -0.104 0.000 0.819 257 A HN 0.339 nan 8.150 nan 0.000 0.442 258 L N -1.227 119.957 121.223 -0.064 0.000 2.093 258 L HA 0.116 4.457 4.340 0.001 0.000 0.208 258 L C 1.433 178.349 176.870 0.077 0.000 1.085 258 L CA 0.666 55.523 54.840 0.027 0.000 0.755 258 L CB -0.998 41.120 42.059 0.097 0.000 0.904 258 L HN 0.681 nan 8.230 nan 0.000 0.435 259 G N -0.973 107.860 108.800 0.056 0.000 2.733 259 G HA2 0.218 4.179 3.960 0.001 0.000 0.686 259 G HA3 0.218 4.179 3.960 0.001 0.000 0.686 259 G C 0.072 175.089 174.900 0.194 0.000 1.373 259 G CA -0.441 44.709 45.100 0.083 0.000 0.838 259 G HN 0.813 nan 8.290 nan 0.000 0.588 260 G N -0.756 108.106 108.800 0.103 0.000 2.730 260 G HA2 0.300 4.260 3.960 0.001 0.000 0.686 260 G HA3 0.300 4.260 3.960 0.001 0.000 0.686 260 G C -0.380 174.675 174.900 0.259 0.000 1.343 260 G CA 0.125 45.260 45.100 0.057 0.000 0.826 260 G HN 1.856 nan 8.290 nan 0.000 0.582 261 Y N 0.566 120.972 120.300 0.175 0.000 2.309 261 Y HA 0.622 5.172 4.550 0.001 0.000 0.327 261 Y C 1.281 177.264 175.900 0.138 0.000 1.172 261 Y CA 0.040 58.242 58.100 0.171 0.000 1.280 261 Y CB 1.286 39.815 38.460 0.114 0.000 1.234 261 Y HN 1.752 nan 8.280 nan 0.000 0.512 262 G N 1.207 110.207 108.800 0.334 0.000 2.337 262 G HA2 0.279 4.240 3.960 0.001 0.000 0.298 262 G HA3 0.279 4.240 3.960 0.001 0.000 0.298 262 G C -2.396 172.662 174.900 0.263 0.000 1.335 262 G CA -1.170 44.041 45.100 0.186 0.000 0.875 262 G HN 0.676 nan 8.290 nan 0.000 0.579 263 L N -0.240 121.205 121.223 0.370 0.000 2.309 263 L HA 0.898 5.239 4.340 0.001 0.000 0.282 263 L C -1.209 175.625 176.870 -0.060 0.000 1.036 263 L CA -0.884 54.055 54.840 0.165 0.000 0.806 263 L CB 0.803 42.897 42.059 0.059 0.000 1.220 263 L HN 0.411 nan 8.230 nan 0.000 0.429 264 F N 2.323 122.280 119.950 0.011 0.000 2.532 264 F HA 0.586 5.114 4.527 0.001 0.000 0.321 264 F C 0.753 176.526 175.800 -0.046 0.000 1.089 264 F CA -0.761 57.237 58.000 -0.004 0.000 0.926 264 F CB 2.082 41.103 39.000 0.036 0.000 1.168 264 F HN 0.485 nan 8.300 nan 0.000 0.459 265 G N 2.218 111.081 108.800 0.104 0.000 2.607 265 G HA2 0.488 4.449 3.960 0.001 0.000 0.332 265 G HA3 0.488 4.449 3.960 0.001 0.000 0.332 265 G C -1.105 173.728 174.900 -0.112 0.000 1.046 265 G CA -0.424 44.619 45.100 -0.094 0.000 1.099 265 G HN 0.445 nan 8.290 nan 0.000 0.451 266 V N 3.267 123.141 119.914 -0.066 0.000 2.372 266 V HA 0.147 4.267 4.120 0.001 0.000 0.261 266 V C 0.410 176.404 176.094 -0.166 0.000 1.055 266 V CA -0.465 61.823 62.300 -0.021 0.000 0.930 266 V CB 0.631 32.502 31.823 0.080 0.000 1.031 266 V HN 0.683 nan 8.190 nan 0.000 0.479 267 E N 5.504 125.542 120.200 -0.270 0.000 2.223 267 E HA 0.534 4.885 4.350 0.001 0.000 0.282 267 E C -0.853 175.451 176.600 -0.493 0.000 1.046 267 E CA -0.178 56.007 56.400 -0.359 0.000 0.857 267 E CB 1.121 30.609 29.700 -0.354 0.000 1.055 267 E HN 0.535 nan 8.360 nan 0.000 0.409 268 L N 2.779 123.745 121.223 -0.428 0.000 2.371 268 L HA 0.543 4.884 4.340 0.001 0.000 0.262 268 L C -0.877 175.675 176.870 -0.530 0.000 1.006 268 L CA -1.079 53.480 54.840 -0.469 0.000 0.818 268 L CB 1.159 43.091 42.059 -0.212 0.000 1.354 268 L HN 0.392 nan 8.230 nan 0.000 0.415 269 F N 0.840 120.626 119.950 -0.272 0.000 2.469 269 F HA 0.613 5.140 4.527 0.001 0.000 0.332 269 F C 0.017 175.647 175.800 -0.282 0.000 1.103 269 F CA -1.078 56.691 58.000 -0.386 0.000 0.979 269 F CB 1.874 40.728 39.000 -0.243 0.000 1.137 269 F HN -0.092 nan 8.300 nan 0.000 0.463 270 V N 2.103 121.879 119.914 -0.230 0.000 2.495 270 V HA 0.382 4.502 4.120 0.001 0.000 0.298 270 V C -0.747 175.176 176.094 -0.285 0.000 1.031 270 V CA -0.713 61.361 62.300 -0.375 0.000 0.871 270 V CB 1.675 32.987 31.823 -0.851 0.000 0.988 270 V HN 0.889 nan 8.190 nan 0.000 0.432 271 C N 4.970 124.199 119.300 -0.118 0.000 2.492 271 C HA 0.735 5.196 4.460 0.001 0.000 0.284 271 C C 1.325 176.304 174.990 -0.018 0.000 1.082 271 C CA 0.081 59.078 59.018 -0.034 0.000 1.555 271 C CB -0.731 27.023 27.740 0.023 0.000 1.798 271 C HN 1.348 nan 8.230 nan 0.000 0.413 272 G N 3.497 112.295 108.800 -0.003 0.000 2.601 272 G HA2 -0.270 3.691 3.960 0.001 0.000 0.306 272 G HA3 -0.270 3.691 3.960 0.001 0.000 0.306 272 G C 0.478 175.401 174.900 0.039 0.000 1.172 272 G CA 0.941 46.069 45.100 0.048 0.000 0.966 272 G HN 0.496 nan 8.290 nan 0.000 0.542 273 D N 2.485 122.903 120.400 0.029 0.000 2.349 273 D HA 0.266 4.907 4.640 0.001 0.000 0.214 273 D C 0.760 177.064 176.300 0.006 0.000 1.063 273 D CA 0.606 54.620 54.000 0.023 0.000 0.847 273 D CB 0.391 41.205 40.800 0.024 0.000 0.933 273 D HN 0.630 nan 8.370 nan 0.000 0.513 274 E N 0.183 120.383 120.200 0.001 0.000 2.231 274 E HA 0.460 4.810 4.350 0.001 0.000 0.277 274 E C -0.605 175.989 176.600 -0.011 0.000 0.999 274 E CA -0.591 55.810 56.400 0.002 0.000 0.827 274 E CB 2.579 32.289 29.700 0.017 0.000 1.101 274 E HN -0.240 nan 8.360 nan 0.000 0.393 275 V N 3.679 123.591 119.914 -0.004 0.000 2.604 275 V HA 0.473 4.593 4.120 0.001 0.000 0.305 275 V C -0.569 175.540 176.094 0.025 0.000 1.043 275 V CA -0.779 61.514 62.300 -0.012 0.000 0.888 275 V CB 1.282 33.085 31.823 -0.033 0.000 0.995 275 V HN 0.517 nan 8.190 nan 0.000 0.429 276 I N 4.048 124.640 120.570 0.036 0.000 2.545 276 I HA 0.436 4.606 4.170 0.001 0.000 0.292 276 I C -0.553 175.556 176.117 -0.012 0.000 1.040 276 I CA -0.309 61.039 61.300 0.080 0.000 1.068 276 I CB 1.863 39.974 38.000 0.184 0.000 1.251 276 I HN 0.587 nan 8.210 nan 0.000 0.424 277 F N 4.697 124.581 119.950 -0.110 0.000 2.412 277 F HA 0.388 4.915 4.527 0.001 0.000 0.348 277 F C 1.114 176.767 175.800 -0.244 0.000 1.102 277 F CA 0.627 58.518 58.000 -0.180 0.000 1.196 277 F CB 1.423 40.361 39.000 -0.103 0.000 1.144 277 F HN 0.560 nan 8.300 nan 0.000 0.541 278 S N 2.925 117.841 115.700 -1.308 0.000 2.877 278 S HA 0.258 4.729 4.470 0.001 0.000 0.230 278 S C -0.383 173.506 174.600 -1.184 0.000 0.999 278 S CA 0.512 58.071 58.200 -1.068 0.000 0.866 278 S CB -0.215 62.315 63.200 -1.116 0.000 0.819 278 S HN 0.849 nan 8.310 nan 0.000 0.607 279 E N -0.877 118.569 120.200 -1.255 0.000 2.442 279 E HA 0.622 4.973 4.350 0.001 0.000 0.278 279 E C -1.675 174.747 176.600 -0.297 0.000 1.082 279 E CA -1.006 55.020 56.400 -0.624 0.000 0.861 279 E CB 1.572 31.140 29.700 -0.221 0.000 1.462 279 E HN 0.189 nan 8.360 nan 0.000 0.458 280 V N 0.816 120.765 119.914 0.059 0.000 2.851 280 V HA 0.602 4.723 4.120 0.001 0.000 0.307 280 V C -1.473 174.714 176.094 0.156 0.000 1.129 280 V CA 0.036 62.426 62.300 0.151 0.000 0.932 280 V CB 2.186 34.198 31.823 0.316 0.000 1.024 280 V HN 0.919 nan 8.190 nan 0.000 0.426 281 S N 7.021 122.814 115.700 0.154 0.000 2.457 281 S HA 0.618 5.088 4.470 0.001 0.000 0.289 281 S C -2.455 172.198 174.600 0.088 0.000 1.163 281 S CA -1.436 56.831 58.200 0.112 0.000 1.078 281 S CB 1.573 64.837 63.200 0.107 0.000 0.987 281 S HN 0.756 nan 8.310 nan 0.000 0.482 282 P HA 0.245 nan 4.420 nan 0.000 0.214 282 P C -0.392 176.689 177.300 -0.365 0.000 1.807 282 P CA -0.233 62.764 63.100 -0.173 0.000 0.921 282 P CB -0.735 30.954 31.700 -0.017 0.000 1.835 283 R N -2.159 118.126 120.500 -0.357 0.000 2.979 283 R HA 0.435 4.775 4.340 0.001 0.000 0.286 283 R C -3.492 172.555 176.300 -0.421 0.000 0.972 283 R CA -1.912 53.869 56.100 -0.530 0.000 0.828 283 R CB -0.850 29.253 30.300 -0.327 0.000 1.368 283 R HN -0.286 nan 8.270 nan 0.000 0.511 284 P HA -0.013 nan 4.420 nan 0.000 0.267 284 P C -1.056 176.136 177.300 -0.179 0.000 1.200 284 P CA 0.237 63.121 63.100 -0.361 0.000 0.772 284 P CB 0.291 31.753 31.700 -0.395 0.000 0.855 285 H N 2.629 121.535 119.070 -0.274 0.000 2.472 285 H HA 0.080 4.636 4.556 0.001 0.000 0.338 285 H C 0.693 175.889 175.328 -0.220 0.000 1.133 285 H CA -0.472 55.442 56.048 -0.224 0.000 1.216 285 H CB 1.490 31.105 29.762 -0.245 0.000 1.497 285 H HN 0.421 nan 8.280 nan 0.000 0.500 286 D N 2.052 122.143 120.400 -0.516 0.000 2.104 286 D HA -0.232 4.408 4.640 0.001 0.000 0.194 286 D C 1.713 177.714 176.300 -0.499 0.000 0.994 286 D CA 2.228 56.038 54.000 -0.315 0.000 0.830 286 D CB -0.960 39.730 40.800 -0.183 0.000 0.959 286 D HN 0.649 nan 8.370 nan 0.000 0.452 287 T N -2.602 111.550 114.554 -0.670 0.000 2.849 287 T HA -0.035 4.315 4.350 0.001 0.000 0.270 287 T C 2.152 176.617 174.700 -0.392 0.000 1.066 287 T CA 1.299 62.883 62.100 -0.860 0.000 1.130 287 T CB -1.184 67.256 68.868 -0.712 0.000 0.864 287 T HN 0.306 nan 8.240 nan 0.000 0.481 288 G N 0.689 109.365 108.800 -0.207 0.000 2.708 288 G HA2 0.048 4.009 3.960 0.001 0.000 0.210 288 G HA3 0.048 4.009 3.960 0.001 0.000 0.210 288 G C 1.401 176.243 174.900 -0.098 0.000 1.141 288 G CA 0.176 45.172 45.100 -0.173 0.000 0.788 288 G HN 0.509 nan 8.290 nan 0.000 0.531 289 M N 0.106 119.710 119.600 0.006 0.000 2.446 289 M HA -0.044 4.436 4.480 0.001 0.000 0.263 289 M C 2.537 178.941 176.300 0.173 0.000 1.066 289 M CA 0.515 55.939 55.300 0.205 0.000 1.087 289 M CB -0.139 32.638 32.600 0.296 0.000 1.406 289 M HN 0.180 nan 8.290 nan 0.000 0.459 290 V N 0.893 120.866 119.914 0.098 0.000 2.469 290 V HA -0.259 3.861 4.120 0.001 0.000 0.251 290 V C 2.352 178.510 176.094 0.106 0.000 1.064 290 V CA 2.624 64.993 62.300 0.115 0.000 1.066 290 V CB -0.733 31.146 31.823 0.093 0.000 0.667 290 V HN 0.697 nan 8.190 nan 0.000 0.461 291 T N -2.158 112.434 114.554 0.064 0.000 3.025 291 T HA -0.105 4.245 4.350 0.001 0.000 0.270 291 T C 1.734 176.503 174.700 0.114 0.000 1.126 291 T CA 1.508 63.639 62.100 0.050 0.000 1.105 291 T CB -0.586 68.262 68.868 -0.034 0.000 0.884 291 T HN 0.512 nan 8.240 nan 0.000 0.522 292 L N -0.604 120.724 121.223 0.174 0.000 2.275 292 L HA 0.233 4.574 4.340 0.001 0.000 0.215 292 L C 2.391 179.356 176.870 0.158 0.000 1.119 292 L CA 1.109 56.064 54.840 0.192 0.000 0.790 292 L CB -0.259 41.921 42.059 0.202 0.000 0.919 292 L HN 0.351 nan 8.230 nan 0.000 0.443 293 I N -1.917 118.747 120.570 0.157 0.000 4.244 293 I HA -0.087 4.083 4.170 0.001 0.000 0.318 293 I C 2.230 178.487 176.117 0.234 0.000 1.282 293 I CA 0.455 61.853 61.300 0.165 0.000 1.276 293 I CB 0.464 38.542 38.000 0.130 0.000 1.183 293 I HN 0.143 nan 8.210 nan 0.000 0.431 294 S N -0.426 115.389 115.700 0.193 0.000 2.528 294 S HA 0.197 4.668 4.470 0.001 0.000 0.219 294 S C 0.649 175.286 174.600 0.061 0.000 0.985 294 S CA -0.186 58.126 58.200 0.187 0.000 0.914 294 S CB 0.030 63.297 63.200 0.111 0.000 0.776 294 S HN 0.444 nan 8.310 nan 0.000 0.526 295 Q N 0.473 120.270 119.800 -0.005 0.000 2.484 295 Q HA 0.290 4.631 4.340 0.001 0.000 0.285 295 Q C -0.269 175.590 176.000 -0.235 0.000 1.097 295 Q CA -0.488 55.136 55.803 -0.299 0.000 0.802 295 Q CB 1.633 30.278 28.738 -0.156 0.000 1.444 295 Q HN 0.245 nan 8.270 nan 0.000 0.429 296 D N 0.393 120.548 120.400 -0.408 0.000 2.117 296 D HA -0.110 4.530 4.640 0.001 0.000 0.198 296 D C 0.280 176.577 176.300 -0.004 0.000 0.982 296 D CA 1.283 55.240 54.000 -0.072 0.000 0.828 296 D CB 0.169 40.925 40.800 -0.074 0.000 0.967 296 D HN 0.281 nan 8.370 nan 0.000 0.464 297 L N 1.526 122.712 121.223 -0.063 0.000 2.294 297 L HA 0.281 4.622 4.340 0.001 0.000 0.283 297 L C 0.454 177.306 176.870 -0.030 0.000 1.015 297 L CA -0.839 53.979 54.840 -0.037 0.000 0.831 297 L CB 1.775 43.789 42.059 -0.075 0.000 1.217 297 L HN 0.022 nan 8.230 nan 0.000 0.420 298 S N 0.865 116.582 115.700 0.028 0.000 2.589 298 S HA 0.047 4.517 4.470 0.001 0.000 0.265 298 S C 1.153 175.714 174.600 -0.066 0.000 1.342 298 S CA -0.126 58.098 58.200 0.040 0.000 1.005 298 S CB 0.859 64.187 63.200 0.214 0.000 0.909 298 S HN 0.807 nan 8.310 nan 0.000 0.555 299 E N 0.650 120.702 120.200 -0.247 0.000 2.209 299 E HA -0.206 4.145 4.350 0.001 0.000 0.196 299 E C 1.178 177.536 176.600 -0.403 0.000 0.993 299 E CA 1.325 57.488 56.400 -0.395 0.000 0.819 299 E CB -0.694 28.669 29.700 -0.561 0.000 0.745 299 E HN 0.742 nan 8.360 nan 0.000 0.477 300 F N 1.866 121.816 119.950 -0.001 0.000 2.128 300 F HA 0.066 4.594 4.527 0.001 0.000 0.295 300 F C 2.751 178.559 175.800 0.013 0.000 1.100 300 F CA 0.886 58.899 58.000 0.022 0.000 1.260 300 F CB -0.699 38.305 39.000 0.008 0.000 1.009 300 F HN 0.113 nan 8.300 nan 0.000 0.476 301 A N 0.469 123.375 122.820 0.142 0.000 1.933 301 A HA -0.091 4.229 4.320 0.001 0.000 0.218 301 A C 2.217 179.772 177.584 -0.049 0.000 1.175 301 A CA 1.357 53.412 52.037 0.029 0.000 0.628 301 A CB -1.121 17.891 19.000 0.020 0.000 0.814 301 A HN 0.405 nan 8.150 nan 0.000 0.444 302 L N -1.740 119.454 121.223 -0.049 0.000 2.056 302 L HA -0.176 4.164 4.340 0.001 0.000 0.207 302 L C 2.635 179.474 176.870 -0.053 0.000 1.078 302 L CA 1.604 56.395 54.840 -0.081 0.000 0.749 302 L CB -0.654 41.356 42.059 -0.081 0.000 0.901 302 L HN 0.554 nan 8.230 nan 0.000 0.433 303 H N -0.153 118.851 119.070 -0.110 0.000 2.319 303 H HA -0.158 4.398 4.556 0.001 0.000 0.299 303 H C 2.099 177.309 175.328 -0.197 0.000 1.092 303 H CA 1.977 57.991 56.048 -0.055 0.000 1.302 303 H CB -0.172 29.608 29.762 0.030 0.000 1.373 303 H HN -0.005 nan 8.280 nan 0.000 0.497 304 V N 0.664 120.360 119.914 -0.364 0.000 2.295 304 V HA -0.264 3.857 4.120 0.001 0.000 0.246 304 V C 2.689 178.259 176.094 -0.874 0.000 1.049 304 V CA 2.201 63.912 62.300 -0.981 0.000 1.024 304 V CB -0.638 30.886 31.823 -0.500 0.000 0.648 304 V HN 0.381 nan 8.190 nan 0.000 0.447 305 R N 0.242 120.474 120.500 -0.446 0.000 2.094 305 R HA -0.235 4.106 4.340 0.001 0.000 0.239 305 R C 2.310 178.410 176.300 -0.333 0.000 1.137 305 R CA 2.051 57.950 56.100 -0.334 0.000 0.943 305 R CB -0.584 29.581 30.300 -0.225 0.000 0.850 305 R HN 0.487 nan 8.270 nan 0.000 0.433 306 A N 0.922 123.571 122.820 -0.285 0.000 1.865 306 A HA -0.197 4.124 4.320 0.001 0.000 0.217 306 A C 2.036 179.567 177.584 -0.087 0.000 1.191 306 A CA 1.678 53.599 52.037 -0.194 0.000 0.623 306 A CB -1.003 17.953 19.000 -0.074 0.000 0.826 306 A HN 0.645 nan 8.150 nan 0.000 0.444 307 F N 0.016 119.862 119.950 -0.173 0.000 2.269 307 F HA 0.016 4.543 4.527 0.001 0.000 0.301 307 F C 1.420 177.114 175.800 -0.178 0.000 1.082 307 F CA 0.978 58.877 58.000 -0.168 0.000 1.360 307 F CB -0.839 37.936 39.000 -0.375 0.000 1.041 307 F HN 0.096 nan 8.300 nan 0.000 0.512 308 L N 0.626 121.676 121.223 -0.288 0.000 2.552 308 L HA 0.224 4.564 4.340 0.001 0.000 0.227 308 L C 1.853 178.742 176.870 0.031 0.000 1.146 308 L CA 0.766 55.499 54.840 -0.178 0.000 0.858 308 L CB -0.951 40.916 42.059 -0.320 0.000 0.969 308 L HN 0.581 nan 8.230 nan 0.000 0.451 309 G N 0.397 109.231 108.800 0.056 0.000 2.136 309 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 309 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 309 G C 0.063 174.931 174.900 -0.054 0.000 0.989 309 G CA -0.190 44.961 45.100 0.085 0.000 0.682 309 G HN 0.224 nan 8.290 nan 0.000 0.522 310 L N 1.380 122.528 121.223 -0.123 0.000 2.379 310 L HA 0.538 4.878 4.340 0.001 0.000 0.269 310 L C -1.542 175.225 176.870 -0.172 0.000 1.084 310 L CA -2.420 52.342 54.840 -0.130 0.000 0.802 310 L CB 1.179 43.156 42.059 -0.137 0.000 1.175 310 L HN -0.069 nan 8.230 nan 0.000 0.448 311 P HA 0.064 nan 4.420 nan 0.000 0.275 311 P C 0.584 177.774 177.300 -0.184 0.000 1.227 311 P CA -0.320 62.691 63.100 -0.147 0.000 0.781 311 P CB 1.551 33.196 31.700 -0.092 0.000 0.906 312 V N 2.428 122.186 119.914 -0.259 0.000 2.379 312 V HA -0.061 4.059 4.120 0.001 0.000 0.245 312 V C 2.208 178.090 176.094 -0.355 0.000 1.044 312 V CA 2.625 64.698 62.300 -0.378 0.000 1.036 312 V CB -1.656 29.783 31.823 -0.640 0.000 0.664 312 V HN 0.984 nan 8.190 nan 0.000 0.453 313 G N -0.291 108.313 108.800 -0.328 0.000 4.039 313 G HA2 -0.141 3.820 3.960 0.001 0.000 0.220 313 G HA3 -0.141 3.820 3.960 0.001 0.000 0.220 313 G C 0.595 175.414 174.900 -0.135 0.000 1.391 313 G CA 0.086 45.098 45.100 -0.146 0.000 0.920 313 G HN 1.644 nan 8.290 nan 0.000 0.599 314 G N -1.115 107.555 108.800 -0.217 0.000 2.547 314 G HA2 0.630 4.591 3.960 0.001 0.000 0.291 314 G HA3 0.630 4.591 3.960 0.001 0.000 0.291 314 G C -1.631 173.185 174.900 -0.141 0.000 1.471 314 G CA -0.226 44.802 45.100 -0.120 0.000 0.798 314 G HN 0.970 nan 8.290 nan 0.000 0.504 315 I N 0.374 120.889 120.570 -0.091 0.000 2.498 315 I HA 0.525 4.695 4.170 0.001 0.000 0.290 315 I C 0.129 176.182 176.117 -0.106 0.000 1.032 315 I CA -0.781 60.455 61.300 -0.106 0.000 1.073 315 I CB 2.401 40.348 38.000 -0.089 0.000 1.251 315 I HN 0.423 nan 8.210 nan 0.000 0.426 316 R N 5.025 125.424 120.500 -0.167 0.000 2.346 316 R HA 0.361 4.702 4.340 0.001 0.000 0.311 316 R C -0.852 175.221 176.300 -0.379 0.000 0.983 316 R CA -0.537 55.428 56.100 -0.226 0.000 0.880 316 R CB 1.280 31.446 30.300 -0.222 0.000 1.100 316 R HN 0.538 nan 8.270 nan 0.000 0.453 317 Q N 4.266 123.911 119.800 -0.259 0.000 2.325 317 Q HA 0.096 4.436 4.340 0.001 0.000 0.262 317 Q C -0.553 175.374 176.000 -0.122 0.000 0.968 317 Q CA -0.201 55.478 55.803 -0.207 0.000 0.877 317 Q CB 1.256 29.953 28.738 -0.069 0.000 1.253 317 Q HN 0.813 nan 8.270 nan 0.000 0.448 318 Y N 1.713 122.031 120.300 0.031 0.000 2.578 318 Y HA 0.189 4.739 4.550 0.001 0.000 0.297 318 Y C 1.403 177.322 175.900 0.032 0.000 1.176 318 Y CA 0.339 58.457 58.100 0.029 0.000 1.315 318 Y CB 0.730 39.207 38.460 0.029 0.000 1.031 318 Y HN 0.833 nan 8.280 nan 0.000 0.524 319 G N -0.263 108.637 108.800 0.167 0.000 2.353 319 G HA2 -0.102 3.859 3.960 0.001 0.000 0.615 319 G HA3 -0.102 3.859 3.960 0.001 0.000 0.615 319 G C -3.112 171.856 174.900 0.113 0.000 1.280 319 G CA -1.592 43.579 45.100 0.118 0.000 1.000 319 G HN -0.203 nan 8.290 nan 0.000 0.516 320 P HA 0.437 nan 4.420 nan 0.000 0.261 320 P C 0.072 177.440 177.300 0.114 0.000 1.183 320 P CA 1.268 64.427 63.100 0.099 0.000 0.761 320 P CB 0.954 32.695 31.700 0.068 0.000 0.785 321 A N 2.430 125.338 122.820 0.146 0.000 2.609 321 A HA 0.902 5.222 4.320 0.001 0.000 0.291 321 A C -1.502 176.208 177.584 0.209 0.000 1.096 321 A CA -0.290 51.840 52.037 0.155 0.000 0.684 321 A CB 1.719 20.810 19.000 0.152 0.000 1.282 321 A HN 0.538 nan 8.150 nan 0.000 0.412 322 A N -0.138 122.803 122.820 0.201 0.000 2.609 322 A HA 0.902 5.222 4.320 0.001 0.000 0.291 322 A C -0.357 177.362 177.584 0.225 0.000 1.096 322 A CA 0.206 52.400 52.037 0.261 0.000 0.684 322 A CB 1.103 20.268 19.000 0.274 0.000 1.282 322 A HN 2.384 nan 8.150 nan 0.000 0.412 323 S N -0.119 115.744 115.700 0.272 0.000 2.566 323 S HA 0.903 5.374 4.470 0.001 0.000 0.298 323 S C -0.477 174.287 174.600 0.273 0.000 1.083 323 S CA -0.035 58.324 58.200 0.264 0.000 0.978 323 S CB 1.850 65.236 63.200 0.311 0.000 1.073 323 S HN 2.357 nan 8.310 nan 0.000 0.491 324 A N 1.988 124.915 122.820 0.179 0.000 2.408 324 A HA 0.677 4.997 4.320 0.001 0.000 0.295 324 A C -0.044 177.545 177.584 0.008 0.000 1.040 324 A CA -0.629 51.466 52.037 0.096 0.000 0.707 324 A CB 0.991 20.044 19.000 0.087 0.000 1.235 324 A HN 1.949 nan 8.150 nan 0.000 0.418 325 V N 0.780 120.627 119.914 -0.111 0.000 2.924 325 V HA 0.576 4.697 4.120 0.001 0.000 0.305 325 V C 0.065 176.113 176.094 -0.077 0.000 1.073 325 V CA -0.142 62.086 62.300 -0.120 0.000 1.098 325 V CB 0.583 32.261 31.823 -0.243 0.000 1.000 325 V HN 0.595 nan 8.190 nan 0.000 0.484 326 I N 4.417 124.937 120.570 -0.083 0.000 2.388 326 I HA 0.377 4.547 4.170 0.001 0.000 0.281 326 I C -0.480 175.618 176.117 -0.033 0.000 1.046 326 I CA -0.142 61.117 61.300 -0.069 0.000 1.187 326 I CB 1.256 39.185 38.000 -0.118 0.000 1.351 326 I HN 0.533 nan 8.210 nan 0.000 0.472 327 L N 9.739 130.954 121.223 -0.014 0.000 2.529 327 L HA 0.549 4.889 4.340 0.001 0.000 0.246 327 L C -2.262 174.612 176.870 0.008 0.000 1.394 327 L CA -1.327 53.515 54.840 0.004 0.000 0.906 327 L CB 0.373 42.424 42.059 -0.013 0.000 1.170 327 L HN 0.238 nan 8.230 nan 0.000 0.501 328 P HA 0.231 nan 4.420 nan 0.000 0.277 328 P C -1.428 175.873 177.300 0.001 0.000 1.271 328 P CA -0.400 62.703 63.100 0.005 0.000 0.795 328 P CB 0.819 32.521 31.700 0.002 0.000 1.101 329 Q N 0.856 120.650 119.800 -0.009 0.000 2.294 329 Q HA 0.641 4.982 4.340 0.001 0.000 0.264 329 Q C -1.145 174.844 176.000 -0.018 0.000 0.992 329 Q CA -0.572 55.226 55.803 -0.009 0.000 0.747 329 Q CB 0.414 29.149 28.738 -0.004 0.000 1.262 329 Q HN 0.537 nan 8.270 nan 0.000 0.452 330 L N -0.450 120.760 121.223 -0.021 0.000 3.119 330 L HA 0.719 5.060 4.340 0.001 0.000 0.283 330 L C -1.491 175.363 176.870 -0.027 0.000 1.028 330 L CA -1.011 53.812 54.840 -0.028 0.000 0.975 330 L CB 1.941 43.974 42.059 -0.044 0.000 1.543 330 L HN 0.286 nan 8.230 nan 0.000 0.390 331 T N 1.020 115.557 114.554 -0.029 0.000 2.864 331 T HA 0.712 5.063 4.350 0.001 0.000 0.299 331 T C -0.738 173.942 174.700 -0.032 0.000 1.011 331 T CA -0.418 61.666 62.100 -0.027 0.000 0.975 331 T CB 1.091 69.946 68.868 -0.021 0.000 0.962 331 T HN 0.803 nan 8.240 nan 0.000 0.448 332 S N 2.317 117.997 115.700 -0.033 0.000 2.567 332 S HA 0.404 4.874 4.470 0.001 0.000 0.270 332 S C -1.152 173.433 174.600 -0.026 0.000 1.152 332 S CA -0.617 57.562 58.200 -0.035 0.000 0.835 332 S CB 1.609 64.775 63.200 -0.056 0.000 1.115 332 S HN 0.508 nan 8.310 nan 0.000 0.459 333 Q N 1.797 121.586 119.800 -0.019 0.000 2.135 333 Q HA 0.457 4.798 4.340 0.001 0.000 0.222 333 Q C -0.373 175.629 176.000 0.002 0.000 0.808 333 Q CA -0.086 55.716 55.803 -0.003 0.000 1.049 333 Q CB 0.652 29.392 28.738 0.003 0.000 1.168 333 Q HN 0.433 nan 8.270 nan 0.000 0.483 334 N N -0.139 118.551 118.700 -0.017 0.000 2.639 334 N HA 0.114 4.855 4.740 0.001 0.000 0.265 334 N C -1.543 173.930 175.510 -0.062 0.000 1.689 334 N CA -0.060 52.979 53.050 -0.019 0.000 0.813 334 N CB 0.788 39.265 38.487 -0.016 0.000 1.353 334 N HN -0.142 nan 8.380 nan 0.000 0.510 335 V N 1.326 121.188 119.914 -0.087 0.000 2.585 335 V HA 0.318 4.439 4.120 0.001 0.000 0.296 335 V C 0.931 176.819 176.094 -0.343 0.000 1.035 335 V CA 0.119 62.277 62.300 -0.236 0.000 1.084 335 V CB 0.743 32.418 31.823 -0.247 0.000 0.953 335 V HN 0.592 nan 8.190 nan 0.000 0.483 336 T N 1.718 115.974 114.554 -0.496 0.000 2.924 336 T HA 0.783 5.134 4.350 0.001 0.000 0.291 336 T C -1.026 173.240 174.700 -0.724 0.000 1.045 336 T CA -0.606 61.246 62.100 -0.414 0.000 1.015 336 T CB 1.637 70.412 68.868 -0.155 0.000 1.103 336 T HN 0.192 nan 8.240 nan 0.000 0.496 337 F N 1.027 120.963 119.950 -0.024 0.000 2.496 337 F HA 0.535 5.062 4.527 0.001 0.000 0.341 337 F C 0.105 175.889 175.800 -0.028 0.000 1.134 337 F CA -0.908 57.072 58.000 -0.033 0.000 0.968 337 F CB 1.665 40.639 39.000 -0.044 0.000 1.205 337 F HN 0.597 nan 8.300 nan 0.000 0.436 338 D N 0.939 121.394 120.400 0.091 0.000 2.449 338 D HA 0.260 4.901 4.640 0.001 0.000 0.250 338 D C 0.394 176.722 176.300 0.047 0.000 1.050 338 D CA -0.316 53.716 54.000 0.053 0.000 1.024 338 D CB 1.295 42.102 40.800 0.011 0.000 1.218 338 D HN 0.517 nan 8.370 nan 0.000 0.566 339 N N 0.062 118.779 118.700 0.029 0.000 2.741 339 N HA -0.188 4.552 4.740 0.001 0.000 0.251 339 N C 0.700 176.223 175.510 0.022 0.000 1.112 339 N CA 0.929 53.991 53.050 0.020 0.000 0.750 339 N CB -1.187 37.306 38.487 0.009 0.000 1.119 339 N HN 0.146 nan 8.380 nan 0.000 0.561 340 V N 0.667 120.599 119.914 0.030 0.000 2.568 340 V HA -0.302 3.819 4.120 0.001 0.000 0.253 340 V C 2.552 178.653 176.094 0.012 0.000 1.072 340 V CA 2.232 64.543 62.300 0.019 0.000 1.084 340 V CB -0.516 31.318 31.823 0.019 0.000 0.676 340 V HN 0.692 nan 8.190 nan 0.000 0.469 341 Q N 0.248 120.057 119.800 0.015 0.000 2.364 341 Q HA -0.192 4.148 4.340 0.001 0.000 0.209 341 Q C 1.075 177.088 176.000 0.021 0.000 0.977 341 Q CA 1.510 57.322 55.803 0.015 0.000 0.885 341 Q CB -0.545 28.202 28.738 0.015 0.000 0.941 341 Q HN 0.631 nan 8.270 nan 0.000 0.464 342 N N -0.021 118.693 118.700 0.024 0.000 2.203 342 N HA 0.238 4.978 4.740 0.001 0.000 0.207 342 N C 0.366 175.902 175.510 0.043 0.000 1.130 342 N CA 0.668 53.742 53.050 0.040 0.000 0.861 342 N CB 1.121 39.633 38.487 0.042 0.000 1.005 342 N HN 0.382 nan 8.380 nan 0.000 0.507 343 A N -0.027 122.807 122.820 0.023 0.000 2.431 343 A HA 0.289 4.610 4.320 0.001 0.000 0.239 343 A C 0.653 178.247 177.584 0.018 0.000 1.230 343 A CA -0.009 52.037 52.037 0.015 0.000 0.928 343 A CB 0.382 19.376 19.000 -0.011 0.000 1.006 343 A HN 0.027 nan 8.150 nan 0.000 0.520 344 V N -4.989 114.937 119.914 0.020 0.000 3.159 344 V HA 1.010 5.131 4.120 0.001 0.000 0.308 344 V C -0.030 176.075 176.094 0.020 0.000 1.190 344 V CA -0.075 62.235 62.300 0.016 0.000 1.037 344 V CB 1.189 33.013 31.823 0.003 0.000 1.060 344 V HN 1.331 nan 8.190 nan 0.000 0.437 345 G N 0.121 108.930 108.800 0.016 0.000 2.398 345 G HA2 0.630 4.591 3.960 0.001 0.000 0.251 345 G HA3 0.630 4.591 3.960 0.001 0.000 0.251 345 G C -0.222 174.683 174.900 0.009 0.000 1.277 345 G CA -0.027 45.080 45.100 0.012 0.000 0.927 345 G HN 2.077 nan 8.290 nan 0.000 0.477 346 A N 0.235 123.058 122.820 0.006 0.000 2.548 346 A HA 0.462 4.782 4.320 0.001 0.000 0.247 346 A C 0.847 178.435 177.584 0.007 0.000 1.067 346 A CA 1.384 53.422 52.037 0.002 0.000 0.757 346 A CB -0.473 18.526 19.000 -0.001 0.000 0.996 346 A HN 1.428 nan 8.150 nan 0.000 0.504 347 D N -1.134 119.269 120.400 0.005 0.000 2.837 347 D HA -0.184 4.457 4.640 0.001 0.000 0.230 347 D C -0.447 175.869 176.300 0.026 0.000 1.152 347 D CA 1.656 55.663 54.000 0.012 0.000 0.736 347 D CB -1.305 39.503 40.800 0.013 0.000 1.084 347 D HN 0.538 nan 8.370 nan 0.000 0.429 348 L N 0.151 121.388 121.223 0.025 0.000 2.505 348 L HA 0.371 4.712 4.340 0.001 0.000 0.266 348 L C -1.098 175.787 176.870 0.025 0.000 0.954 348 L CA -0.148 54.712 54.840 0.033 0.000 0.852 348 L CB 1.915 43.996 42.059 0.036 0.000 1.282 348 L HN -0.006 nan 8.230 nan 0.000 0.403 349 Q N 4.628 124.445 119.800 0.029 0.000 2.544 349 Q HA 0.800 5.141 4.340 0.001 0.000 0.291 349 Q C -1.240 174.763 176.000 0.005 0.000 1.068 349 Q CA -0.905 54.907 55.803 0.015 0.000 0.785 349 Q CB 3.171 31.922 28.738 0.022 0.000 1.481 349 Q HN 0.734 nan 8.270 nan 0.000 0.430 350 I N -2.891 117.665 120.570 -0.023 0.000 3.174 350 I HA 0.741 4.912 4.170 0.001 0.000 0.313 350 I C -1.323 174.745 176.117 -0.082 0.000 1.155 350 I CA -1.219 60.044 61.300 -0.062 0.000 0.977 350 I CB 2.282 40.219 38.000 -0.105 0.000 1.248 350 I HN 0.313 nan 8.210 nan 0.000 0.453 351 R N 3.373 123.787 120.500 -0.144 0.000 2.574 351 R HA 0.648 4.989 4.340 0.001 0.000 0.288 351 R C -1.699 174.344 176.300 -0.428 0.000 1.004 351 R CA -0.699 55.305 56.100 -0.159 0.000 0.895 351 R CB 2.098 32.410 30.300 0.020 0.000 1.191 351 R HN 0.699 nan 8.270 nan 0.000 0.444 352 L N 3.804 124.785 121.223 -0.403 0.000 2.319 352 L HA 0.393 4.734 4.340 0.001 0.000 0.281 352 L C 0.627 177.327 176.870 -0.284 0.000 1.005 352 L CA -0.565 53.920 54.840 -0.592 0.000 0.828 352 L CB 0.979 42.612 42.059 -0.709 0.000 1.227 352 L HN 0.468 nan 8.230 nan 0.000 0.415 353 F N 1.588 121.424 119.950 -0.191 0.000 2.333 353 F HA 0.015 4.542 4.527 0.001 0.000 0.300 353 F C 1.977 177.644 175.800 -0.221 0.000 1.083 353 F CA 0.657 58.560 58.000 -0.162 0.000 1.395 353 F CB -0.667 38.275 39.000 -0.098 0.000 1.056 353 F HN 0.777 nan 8.300 nan 0.000 0.529 354 G N 0.110 108.904 108.800 -0.010 0.000 2.132 354 G HA2 -0.316 3.644 3.960 0.001 0.000 0.234 354 G HA3 -0.316 3.644 3.960 0.001 0.000 0.234 354 G C 0.355 175.271 174.900 0.027 0.000 0.989 354 G CA -0.181 44.862 45.100 -0.094 0.000 0.676 354 G HN 0.359 nan 8.290 nan 0.000 0.522 355 K N 0.800 121.281 120.400 0.135 0.000 2.451 355 K HA 0.245 4.566 4.320 0.001 0.000 0.280 355 K C -0.691 176.022 176.600 0.187 0.000 1.020 355 K CA -0.604 55.797 56.287 0.190 0.000 1.008 355 K CB 1.213 33.821 32.500 0.180 0.000 0.917 355 K HN 0.111 nan 8.250 nan 0.000 0.478 356 P HA -0.177 nan 4.420 nan 0.000 0.221 356 P C -0.450 176.904 177.300 0.090 0.000 1.150 356 P CA 1.351 64.554 63.100 0.171 0.000 0.800 356 P CB 0.230 32.057 31.700 0.212 0.000 0.787 357 E N -1.754 118.473 120.200 0.044 0.000 2.442 357 E HA 0.616 4.967 4.350 0.001 0.000 0.278 357 E C -1.530 175.061 176.600 -0.016 0.000 1.082 357 E CA -1.108 55.295 56.400 0.005 0.000 0.861 357 E CB 1.066 30.759 29.700 -0.012 0.000 1.462 357 E HN -0.068 nan 8.360 nan 0.000 0.458 358 I N 0.329 120.884 120.570 -0.024 0.000 2.775 358 I HA 0.398 4.568 4.170 0.001 0.000 0.295 358 I C -2.088 174.011 176.117 -0.030 0.000 1.287 358 I CA -0.468 60.817 61.300 -0.025 0.000 1.029 358 I CB 2.329 40.323 38.000 -0.011 0.000 1.282 358 I HN 0.698 nan 8.210 nan 0.000 0.426 359 D N 5.248 125.630 120.400 -0.029 0.000 2.714 359 D HA 0.598 5.239 4.640 0.001 0.000 0.264 359 D C -0.109 176.181 176.300 -0.016 0.000 1.231 359 D CA 0.979 54.964 54.000 -0.024 0.000 0.802 359 D CB 0.800 41.583 40.800 -0.028 0.000 1.319 359 D HN 1.040 nan 8.370 nan 0.000 0.528 360 G N 0.674 109.467 108.800 -0.012 0.000 2.395 360 G HA2 -0.071 3.890 3.960 0.001 0.000 0.201 360 G HA3 -0.071 3.890 3.960 0.001 0.000 0.201 360 G C -0.669 174.230 174.900 -0.001 0.000 1.206 360 G CA -0.372 44.726 45.100 -0.004 0.000 1.210 360 G HN 0.333 nan 8.290 nan 0.000 0.557 361 S N 0.627 116.331 115.700 0.007 0.000 2.537 361 S HA 0.739 5.209 4.470 0.001 0.000 0.275 361 S C 0.228 174.839 174.600 0.018 0.000 1.272 361 S CA -0.100 58.108 58.200 0.014 0.000 1.050 361 S CB 1.382 64.594 63.200 0.019 0.000 0.961 361 S HN 0.725 nan 8.310 nan 0.000 0.496 362 R N 1.474 121.991 120.500 0.028 0.000 2.561 362 R HA 0.257 4.597 4.340 0.001 0.000 0.266 362 R C -1.209 175.134 176.300 0.071 0.000 1.091 362 R CA -0.682 55.445 56.100 0.044 0.000 0.927 362 R CB 1.248 31.569 30.300 0.035 0.000 1.240 362 R HN 0.584 nan 8.270 nan 0.000 0.449 363 R N 5.118 125.681 120.500 0.105 0.000 2.309 363 R HA 0.157 4.497 4.340 0.001 0.000 0.331 363 R C 0.282 176.727 176.300 0.241 0.000 1.116 363 R CA 0.084 56.276 56.100 0.153 0.000 0.970 363 R CB 0.333 30.754 30.300 0.202 0.000 1.024 363 R HN 0.615 nan 8.270 nan 0.000 0.472 364 L N 2.918 124.203 121.223 0.104 0.000 2.554 364 L HA 0.317 4.657 4.340 0.001 0.000 0.225 364 L C 1.033 177.611 176.870 -0.487 0.000 1.104 364 L CA 0.243 55.116 54.840 0.055 0.000 0.866 364 L CB 0.571 42.727 42.059 0.161 0.000 1.047 364 L HN 0.773 nan 8.230 nan 0.000 0.468 365 G N -0.859 107.481 108.800 -0.767 0.000 2.554 365 G HA2 0.466 4.426 3.960 0.001 0.000 0.306 365 G HA3 0.466 4.426 3.960 0.001 0.000 0.306 365 G C -2.093 172.368 174.900 -0.732 0.000 1.320 365 G CA -0.280 44.019 45.100 -1.335 0.000 0.800 365 G HN -0.295 nan 8.290 nan 0.000 0.481 366 V N -0.793 118.837 119.914 -0.473 0.000 2.969 366 V HA 0.811 4.931 4.120 0.001 0.000 0.304 366 V C -0.578 175.479 176.094 -0.062 0.000 1.192 366 V CA 0.062 62.302 62.300 -0.100 0.000 0.962 366 V CB 1.748 33.666 31.823 0.158 0.000 1.045 366 V HN 1.985 nan 8.190 nan 0.000 0.428 367 A N 6.162 128.981 122.820 -0.003 0.000 2.325 367 A HA 0.972 5.293 4.320 0.001 0.000 0.333 367 A C -1.260 176.369 177.584 0.074 0.000 1.155 367 A CA -0.598 51.449 52.037 0.017 0.000 0.814 367 A CB 1.161 20.169 19.000 0.014 0.000 1.206 367 A HN 0.888 nan 8.150 nan 0.000 0.482 368 L N 0.790 122.057 121.223 0.073 0.000 2.401 368 L HA 0.821 5.161 4.340 0.001 0.000 0.266 368 L C 0.024 176.947 176.870 0.088 0.000 0.991 368 L CA -0.424 54.477 54.840 0.101 0.000 0.818 368 L CB 2.252 44.372 42.059 0.102 0.000 1.321 368 L HN 0.907 nan 8.230 nan 0.000 0.413 369 A N 0.856 123.737 122.820 0.102 0.000 2.587 369 A HA 0.912 5.233 4.320 0.001 0.000 0.293 369 A C -0.710 176.928 177.584 0.090 0.000 1.087 369 A CA -0.450 51.637 52.037 0.084 0.000 0.692 369 A CB 2.115 21.163 19.000 0.079 0.000 1.291 369 A HN 0.636 nan 8.150 nan 0.000 0.407 370 T N -1.514 113.082 114.554 0.070 0.000 2.924 370 T HA 0.978 5.329 4.350 0.001 0.000 0.291 370 T C -0.176 174.554 174.700 0.051 0.000 1.045 370 T CA -0.003 62.140 62.100 0.072 0.000 1.015 370 T CB 1.721 70.630 68.868 0.068 0.000 1.103 370 T HN 2.460 nan 8.240 nan 0.000 0.496 371 A N 0.647 123.496 122.820 0.049 0.000 2.493 371 A HA 0.669 4.989 4.320 0.001 0.000 0.300 371 A C 0.236 177.838 177.584 0.030 0.000 1.152 371 A CA -0.661 51.395 52.037 0.031 0.000 0.643 371 A CB 0.352 19.365 19.000 0.022 0.000 1.316 371 A HN 0.665 nan 8.150 nan 0.000 0.469 372 E N 0.261 120.471 120.200 0.017 0.000 2.435 372 E HA 0.087 4.438 4.350 0.001 0.000 0.195 372 E C 0.438 177.045 176.600 0.012 0.000 1.029 372 E CA 1.260 57.669 56.400 0.016 0.000 0.865 372 E CB 0.126 29.830 29.700 0.007 0.000 0.833 372 E HN 0.732 nan 8.360 nan 0.000 0.510 373 S N -1.167 114.537 115.700 0.007 0.000 2.556 373 S HA 0.250 4.720 4.470 0.001 0.000 0.271 373 S C 0.971 175.565 174.600 -0.009 0.000 1.135 373 S CA -0.333 57.863 58.200 -0.006 0.000 0.858 373 S CB 1.739 64.922 63.200 -0.028 0.000 1.114 373 S HN -0.117 nan 8.310 nan 0.000 0.468 374 V N 0.671 120.572 119.914 -0.022 0.000 2.407 374 V HA -0.066 4.055 4.120 0.001 0.000 0.248 374 V C 1.951 177.972 176.094 -0.122 0.000 1.055 374 V CA 1.677 63.955 62.300 -0.037 0.000 1.049 374 V CB -1.527 30.267 31.823 -0.049 0.000 0.662 374 V HN 0.712 nan 8.190 nan 0.000 0.455 375 V N 1.270 121.091 119.914 -0.154 0.000 2.255 375 V HA -0.270 3.851 4.120 0.001 0.000 0.247 375 V C 2.605 178.647 176.094 -0.087 0.000 1.051 375 V CA 2.700 64.904 62.300 -0.159 0.000 1.018 375 V CB -0.954 30.790 31.823 -0.131 0.000 0.641 375 V HN 0.530 nan 8.190 nan 0.000 0.445 376 D N 0.121 120.489 120.400 -0.053 0.000 2.144 376 D HA -0.102 4.539 4.640 0.001 0.000 0.199 376 D C 2.193 178.490 176.300 -0.005 0.000 0.984 376 D CA 1.562 55.545 54.000 -0.028 0.000 0.834 376 D CB -0.384 40.404 40.800 -0.019 0.000 0.955 376 D HN 0.443 nan 8.370 nan 0.000 0.465 377 A N 0.660 123.486 122.820 0.010 0.000 1.877 377 A HA -0.142 4.178 4.320 0.001 0.000 0.216 377 A C 2.357 179.980 177.584 0.066 0.000 1.186 377 A CA 0.952 53.019 52.037 0.050 0.000 0.620 377 A CB -0.730 18.320 19.000 0.084 0.000 0.822 377 A HN 0.203 nan 8.150 nan 0.000 0.443 378 I N -0.540 120.055 120.570 0.042 0.000 2.226 378 I HA -0.248 3.922 4.170 0.001 0.000 0.245 378 I C 2.560 178.708 176.117 0.053 0.000 1.100 378 I CA 1.779 63.115 61.300 0.060 0.000 1.374 378 I CB -0.307 37.673 38.000 -0.032 0.000 1.057 378 I HN 0.409 nan 8.210 nan 0.000 0.413 379 E N 1.556 121.768 120.200 0.020 0.000 2.051 379 E HA -0.262 4.089 4.350 0.001 0.000 0.192 379 E C 2.210 178.853 176.600 0.072 0.000 0.991 379 E CA 1.553 57.974 56.400 0.034 0.000 0.799 379 E CB -0.224 29.475 29.700 -0.001 0.000 0.748 379 E HN 0.249 nan 8.360 nan 0.000 0.449 380 R N -0.299 120.233 120.500 0.055 0.000 2.083 380 R HA -0.110 4.230 4.340 0.001 0.000 0.237 380 R C 2.237 178.603 176.300 0.110 0.000 1.137 380 R CA 1.655 57.797 56.100 0.070 0.000 0.951 380 R CB -0.495 29.830 30.300 0.043 0.000 0.851 380 R HN 0.252 nan 8.270 nan 0.000 0.434 381 A N 1.089 123.969 122.820 0.099 0.000 1.877 381 A HA -0.169 4.152 4.320 0.001 0.000 0.216 381 A C 1.965 179.604 177.584 0.091 0.000 1.186 381 A CA 1.645 53.742 52.037 0.100 0.000 0.620 381 A CB -0.364 18.708 19.000 0.120 0.000 0.822 381 A HN 0.352 nan 8.150 nan 0.000 0.443 382 K N -1.207 119.251 120.400 0.097 0.000 2.032 382 K HA -0.199 4.122 4.320 0.001 0.000 0.209 382 K C 2.177 178.813 176.600 0.061 0.000 1.048 382 K CA 1.420 57.751 56.287 0.074 0.000 0.927 382 K CB -0.449 32.097 32.500 0.076 0.000 0.712 382 K HN 0.705 nan 8.250 nan 0.000 0.441 383 H N 0.789 119.869 119.070 0.017 0.000 2.321 383 H HA -0.081 4.475 4.556 0.001 0.000 0.300 383 H C 1.895 177.229 175.328 0.010 0.000 1.087 383 H CA 1.795 57.849 56.048 0.011 0.000 1.319 383 H CB 0.121 29.887 29.762 0.008 0.000 1.379 383 H HN 0.211 nan 8.280 nan 0.000 0.501 384 A N 1.259 124.122 122.820 0.072 0.000 1.877 384 A HA -0.083 4.238 4.320 0.001 0.000 0.216 384 A C 2.751 180.305 177.584 -0.050 0.000 1.186 384 A CA 1.890 53.939 52.037 0.019 0.000 0.620 384 A CB -1.157 17.882 19.000 0.066 0.000 0.822 384 A HN 0.572 nan 8.150 nan 0.000 0.443 385 A N -0.500 122.301 122.820 -0.032 0.000 1.940 385 A HA 0.046 4.366 4.320 0.001 0.000 0.219 385 A C 2.377 179.923 177.584 -0.064 0.000 1.176 385 A CA 2.051 54.062 52.037 -0.043 0.000 0.631 385 A CB -1.364 17.619 19.000 -0.027 0.000 0.814 385 A HN 0.782 nan 8.150 nan 0.000 0.446 386 G N -1.522 107.216 108.800 -0.104 0.000 2.422 386 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 386 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 386 G C 1.494 176.307 174.900 -0.145 0.000 1.140 386 G CA 0.800 45.822 45.100 -0.129 0.000 0.775 386 G HN 0.473 nan 8.290 nan 0.000 0.545 387 Q N 0.117 119.804 119.800 -0.189 0.000 2.291 387 Q HA 0.028 4.368 4.340 0.001 0.000 0.205 387 Q C 1.180 177.146 176.000 -0.056 0.000 0.970 387 Q CA 0.140 55.858 55.803 -0.142 0.000 0.876 387 Q CB -0.348 28.305 28.738 -0.141 0.000 0.935 387 Q HN 0.328 nan 8.270 nan 0.000 0.455 388 V N 2.672 122.566 119.914 -0.033 0.000 2.493 388 V HA -0.039 4.081 4.120 0.001 0.000 0.292 388 V C 0.662 176.772 176.094 0.027 0.000 1.016 388 V CA 0.270 62.584 62.300 0.023 0.000 1.097 388 V CB 0.213 32.069 31.823 0.055 0.000 0.947 388 V HN 0.054 nan 8.190 nan 0.000 0.479 389 K N 4.837 125.255 120.400 0.030 0.000 2.250 389 K HA 0.372 4.692 4.320 0.001 0.000 0.280 389 K C -0.824 175.757 176.600 -0.031 0.000 1.098 389 K CA -0.411 55.874 56.287 -0.003 0.000 0.916 389 K CB 0.824 33.317 32.500 -0.011 0.000 1.209 389 K HN 0.566 nan 8.250 nan 0.000 0.461 390 V N 5.304 125.183 119.914 -0.058 0.000 2.408 390 V HA 0.153 4.274 4.120 0.001 0.000 0.267 390 V C -0.045 175.933 176.094 -0.194 0.000 1.047 390 V CA -0.275 61.918 62.300 -0.179 0.000 0.937 390 V CB 1.026 32.777 31.823 -0.121 0.000 0.999 390 V HN 0.777 nan 8.190 nan 0.000 0.472 391 Q N 2.427 122.069 119.800 -0.263 0.000 2.433 391 Q HA 0.837 5.178 4.340 0.001 0.000 0.279 391 Q C 0.003 175.886 176.000 -0.195 0.000 1.105 391 Q CA -0.633 55.063 55.803 -0.178 0.000 0.815 391 Q CB 2.862 31.524 28.738 -0.127 0.000 1.403 391 Q HN 0.873 nan 8.270 nan 0.000 0.435 392 G N 0.000 108.722 108.800 -0.129 0.000 5.446 392 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 392 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 392 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925