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 1kjj_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 0.004 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 L N 4.392 125.618 121.223 0.004 0.000 2.333 3 L HA 0.838 5.178 4.340 0.001 0.000 0.280 3 L C -1.562 175.299 176.870 -0.014 0.000 1.004 3 L CA -0.513 54.322 54.840 -0.008 0.000 0.820 3 L CB 0.946 42.997 42.059 -0.014 0.000 1.247 3 L HN 0.665 nan 8.230 nan 0.000 0.416 4 L N 4.752 125.966 121.223 -0.016 0.000 2.362 4 L HA 0.782 5.122 4.340 0.001 0.000 0.271 4 L C 0.702 177.560 176.870 -0.021 0.000 1.002 4 L CA -0.638 54.192 54.840 -0.017 0.000 0.818 4 L CB 1.829 43.881 42.059 -0.011 0.000 1.298 4 L HN 0.755 nan 8.230 nan 0.000 0.420 5 G N 0.698 109.482 108.800 -0.027 0.000 2.531 5 G HA2 0.506 4.467 3.960 0.001 0.000 0.281 5 G HA3 0.506 4.467 3.960 0.001 0.000 0.281 5 G C -0.703 174.191 174.900 -0.010 0.000 1.382 5 G CA -0.274 44.813 45.100 -0.021 0.000 1.045 5 G HN 0.440 nan 8.290 nan 0.000 0.533 6 T N 0.566 115.114 114.554 -0.010 0.000 2.779 6 T HA 0.582 4.932 4.350 0.001 0.000 0.280 6 T C 0.531 175.215 174.700 -0.027 0.000 0.987 6 T CA 0.046 62.141 62.100 -0.009 0.000 0.966 6 T CB 1.256 70.121 68.868 -0.005 0.000 0.933 6 T HN 0.824 nan 8.240 nan 0.000 0.442 7 A N 3.239 126.035 122.820 -0.040 0.000 2.531 7 A HA 0.465 4.786 4.320 0.001 0.000 0.236 7 A C 1.268 178.770 177.584 -0.137 0.000 1.062 7 A CA 0.062 52.015 52.037 -0.141 0.000 0.760 7 A CB -0.587 18.270 19.000 -0.238 0.000 0.995 7 A HN 1.164 nan 8.150 nan 0.000 0.501 8 L N -1.185 119.933 121.223 -0.175 0.000 5.060 8 L HA -0.200 4.141 4.340 0.001 0.000 0.408 8 L C 0.659 177.503 176.870 -0.045 0.000 0.917 8 L CA 0.893 55.671 54.840 -0.104 0.000 1.627 8 L CB -1.234 40.781 42.059 -0.072 0.000 1.732 8 L HN 0.783 nan 8.230 nan 0.000 0.611 9 R N 0.225 120.704 120.500 -0.034 0.000 2.549 9 R HA 0.390 4.730 4.340 0.001 0.000 0.267 9 R C -1.290 175.007 176.300 -0.004 0.000 1.045 9 R CA -2.286 53.806 56.100 -0.014 0.000 1.115 9 R CB -0.339 29.955 30.300 -0.009 0.000 1.121 9 R HN -0.236 nan 8.270 nan 0.000 0.543 10 P HA -0.103 nan 4.420 nan 0.000 0.216 10 P C 0.463 177.776 177.300 0.022 0.000 1.150 10 P CA 1.550 64.657 63.100 0.011 0.000 0.843 10 P CB 0.173 31.878 31.700 0.008 0.000 0.787 11 A N -1.188 121.640 122.820 0.012 0.000 2.337 11 A HA 0.477 4.798 4.320 0.001 0.000 0.227 11 A C 1.035 178.622 177.584 0.005 0.000 1.259 11 A CA 0.023 52.066 52.037 0.009 0.000 0.870 11 A CB -1.100 17.897 19.000 -0.005 0.000 0.927 11 A HN 0.217 nan 8.150 nan 0.000 0.497 12 A N 0.057 122.889 122.820 0.019 0.000 2.555 12 A HA 0.387 4.707 4.320 0.001 0.000 0.233 12 A C 0.556 178.172 177.584 0.053 0.000 1.060 12 A CA 0.670 52.719 52.037 0.019 0.000 0.759 12 A CB -0.198 18.806 19.000 0.006 0.000 0.995 12 A HN 0.336 nan 8.150 nan 0.000 0.506 13 T N 3.224 117.798 114.554 0.033 0.000 2.733 13 T HA 0.435 4.786 4.350 0.001 0.000 0.294 13 T C 0.108 174.962 174.700 0.257 0.000 0.956 13 T CA -0.081 62.048 62.100 0.049 0.000 0.987 13 T CB 0.274 69.163 68.868 0.035 0.000 0.920 13 T HN 0.598 nan 8.240 nan 0.000 0.470 14 R N 2.160 123.001 120.500 0.569 0.000 2.393 14 R HA 0.646 4.986 4.340 0.001 0.000 0.310 14 R C -1.025 175.487 176.300 0.352 0.000 0.968 14 R CA -0.715 55.590 56.100 0.341 0.000 0.867 14 R CB 1.647 32.042 30.300 0.160 0.000 1.124 14 R HN 0.351 nan 8.270 nan 0.000 0.450 15 V N 4.612 124.680 119.914 0.256 0.000 2.448 15 V HA 0.366 4.487 4.120 0.001 0.000 0.295 15 V C -0.218 175.955 176.094 0.132 0.000 1.025 15 V CA -0.692 61.743 62.300 0.225 0.000 0.859 15 V CB 1.735 33.686 31.823 0.213 0.000 0.988 15 V HN 0.732 nan 8.190 nan 0.000 0.431 16 M N 6.409 126.060 119.600 0.084 0.000 2.149 16 M HA 0.582 5.062 4.480 0.001 0.000 0.342 16 M C -1.636 174.677 176.300 0.021 0.000 1.068 16 M CA -0.456 54.875 55.300 0.051 0.000 0.991 16 M CB 1.024 33.643 32.600 0.031 0.000 1.596 16 M HN 0.513 nan 8.290 nan 0.000 0.439 17 L N 6.406 127.645 121.223 0.027 0.000 2.275 17 L HA 0.444 4.784 4.340 0.001 0.000 0.288 17 L C -0.907 175.964 176.870 0.002 0.000 1.046 17 L CA -0.550 54.295 54.840 0.009 0.000 0.805 17 L CB 1.317 43.385 42.059 0.015 0.000 1.193 17 L HN 0.731 nan 8.230 nan 0.000 0.426 18 L N 4.228 125.447 121.223 -0.008 0.000 2.297 18 L HA 0.608 4.949 4.340 0.001 0.000 0.277 18 L C 0.258 177.122 176.870 -0.010 0.000 1.040 18 L CA -0.396 54.439 54.840 -0.008 0.000 0.867 18 L CB 0.973 43.024 42.059 -0.013 0.000 1.244 18 L HN 0.879 nan 8.230 nan 0.000 0.433 19 G N 1.377 110.169 108.800 -0.014 0.000 3.438 19 G HA2 -0.131 3.829 3.960 0.001 0.000 0.684 19 G HA3 -0.131 3.829 3.960 0.001 0.000 0.684 19 G C -0.250 174.630 174.900 -0.033 0.000 1.192 19 G CA -0.797 44.294 45.100 -0.015 0.000 1.013 19 G HN 0.399 nan 8.290 nan 0.000 0.530 20 S N 1.284 116.948 115.700 -0.061 0.000 2.581 20 S HA 0.547 5.018 4.470 0.001 0.000 0.245 20 S C 1.277 175.821 174.600 -0.092 0.000 1.115 20 S CA 0.201 58.348 58.200 -0.088 0.000 1.093 20 S CB 0.568 63.689 63.200 -0.132 0.000 0.853 20 S HN 1.360 nan 8.310 nan 0.000 0.479 21 G N 1.843 110.603 108.800 -0.066 0.000 2.588 21 G HA2 0.207 4.168 3.960 0.001 0.000 0.278 21 G HA3 0.207 4.168 3.960 0.001 0.000 0.278 21 G C 0.983 175.758 174.900 -0.209 0.000 1.307 21 G CA -0.397 44.653 45.100 -0.083 0.000 1.016 21 G HN 0.403 nan 8.290 nan 0.000 0.503 22 E N -0.512 119.473 120.200 -0.360 0.000 2.209 22 E HA -0.153 4.198 4.350 0.001 0.000 0.196 22 E C 2.258 178.535 176.600 -0.539 0.000 0.993 22 E CA 0.888 56.889 56.400 -0.664 0.000 0.819 22 E CB -0.298 28.426 29.700 -1.627 0.000 0.745 22 E HN 0.502 nan 8.360 nan 0.000 0.477 23 L N 0.730 121.760 121.223 -0.322 0.000 2.044 23 L HA 0.010 4.351 4.340 0.001 0.000 0.205 23 L C 2.802 179.578 176.870 -0.157 0.000 1.075 23 L CA 1.235 55.986 54.840 -0.148 0.000 0.747 23 L CB -0.902 41.209 42.059 0.087 0.000 0.903 23 L HN 0.245 nan 8.230 nan 0.000 0.435 24 G N 0.119 108.853 108.800 -0.110 0.000 2.422 24 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 24 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 24 G C 1.685 176.513 174.900 -0.120 0.000 1.146 24 G CA 0.748 45.812 45.100 -0.060 0.000 0.769 24 G HN 0.272 nan 8.290 nan 0.000 0.547 25 K N 0.145 120.418 120.400 -0.212 0.000 2.063 25 K HA -0.130 4.190 4.320 0.001 0.000 0.208 25 K C 2.335 178.791 176.600 -0.240 0.000 1.048 25 K CA 1.427 57.586 56.287 -0.214 0.000 0.928 25 K CB -0.070 32.276 32.500 -0.257 0.000 0.713 25 K HN 0.172 nan 8.250 nan 0.000 0.442 26 E N 0.260 120.196 120.200 -0.439 0.000 2.107 26 E HA -0.112 4.238 4.350 0.001 0.000 0.191 26 E C 2.083 178.576 176.600 -0.177 0.000 0.982 26 E CA 0.731 56.834 56.400 -0.495 0.000 0.809 26 E CB -0.021 28.897 29.700 -1.304 0.000 0.756 26 E HN 0.137 nan 8.360 nan 0.000 0.459 27 V N 1.626 121.509 119.914 -0.051 0.000 2.343 27 V HA -0.271 3.850 4.120 0.001 0.000 0.247 27 V C 2.460 178.605 176.094 0.086 0.000 1.051 27 V CA 1.814 64.207 62.300 0.156 0.000 1.036 27 V CB -0.798 31.180 31.823 0.257 0.000 0.654 27 V HN 0.239 nan 8.190 nan 0.000 0.451 28 A N -0.158 122.676 122.820 0.023 0.000 1.908 28 A HA -0.207 4.113 4.320 0.001 0.000 0.218 28 A C 2.175 179.759 177.584 0.001 0.000 1.181 28 A CA 2.067 54.114 52.037 0.018 0.000 0.627 28 A CB -0.567 18.422 19.000 -0.019 0.000 0.818 28 A HN 0.510 nan 8.150 nan 0.000 0.445 29 I N -0.328 120.224 120.570 -0.030 0.000 2.226 29 I HA -0.213 3.958 4.170 0.001 0.000 0.245 29 I C 2.375 178.491 176.117 -0.003 0.000 1.100 29 I CA 1.228 62.513 61.300 -0.027 0.000 1.374 29 I CB -0.275 37.696 38.000 -0.048 0.000 1.057 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 E N 0.091 120.298 120.200 0.012 0.000 2.150 30 E HA -0.188 4.163 4.350 0.001 0.000 0.193 30 E C 2.376 178.976 176.600 -0.001 0.000 0.985 30 E CA 1.168 57.577 56.400 0.014 0.000 0.814 30 E CB -0.438 29.286 29.700 0.039 0.000 0.752 30 E HN 0.539 nan 8.360 nan 0.000 0.466 31 C N 1.115 120.428 119.300 0.022 0.000 2.446 31 C HA -0.066 4.394 4.460 0.001 0.000 0.277 31 C C 2.640 177.660 174.990 0.051 0.000 1.275 31 C CA 0.357 59.396 59.018 0.035 0.000 1.727 31 C CB -0.598 27.199 27.740 0.095 0.000 2.010 31 C HN 0.436 nan 8.230 nan 0.000 0.486 32 Q N 0.554 120.385 119.800 0.053 0.000 2.170 32 Q HA -0.136 4.205 4.340 0.001 0.000 0.203 32 Q C 2.223 178.247 176.000 0.039 0.000 0.976 32 Q CA 1.263 57.103 55.803 0.060 0.000 0.858 32 Q CB -0.410 28.331 28.738 0.005 0.000 0.907 32 Q HN 0.676 nan 8.270 nan 0.000 0.433 33 R N 0.053 120.564 120.500 0.017 0.000 2.241 33 R HA -0.016 4.324 4.340 0.001 0.000 0.224 33 R C 1.595 177.899 176.300 0.006 0.000 1.101 33 R CA 0.601 56.706 56.100 0.009 0.000 0.995 33 R CB 0.024 30.325 30.300 0.002 0.000 0.870 33 R HN 0.178 nan 8.270 nan 0.000 0.463 34 L N -0.669 120.557 121.223 0.005 0.000 2.769 34 L HA 0.277 4.617 4.340 0.001 0.000 0.240 34 L C 0.766 177.645 176.870 0.014 0.000 1.163 34 L CA -0.075 54.763 54.840 -0.005 0.000 0.962 34 L CB 0.805 42.844 42.059 -0.032 0.000 1.258 34 L HN 0.333 nan 8.230 nan 0.000 0.513 35 G N 0.778 109.602 108.800 0.039 0.000 2.179 35 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 35 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 35 G C 0.185 175.121 174.900 0.060 0.000 1.010 35 G CA 0.174 45.307 45.100 0.055 0.000 0.736 35 G HN 0.146 nan 8.290 nan 0.000 0.513 36 V N 0.347 120.308 119.914 0.078 0.000 2.583 36 V HA 0.353 4.473 4.120 0.001 0.000 0.287 36 V C 0.889 177.068 176.094 0.141 0.000 1.051 36 V CA -0.245 62.109 62.300 0.090 0.000 1.010 36 V CB 1.730 33.603 31.823 0.083 0.000 0.988 36 V HN 0.487 nan 8.190 nan 0.000 0.478 37 E N 3.649 123.887 120.200 0.064 0.000 2.316 37 E HA 0.400 4.750 4.350 0.001 0.000 0.275 37 E C -1.284 175.426 176.600 0.183 0.000 1.029 37 E CA -0.338 56.041 56.400 -0.036 0.000 0.871 37 E CB 1.212 30.822 29.700 -0.149 0.000 1.022 37 E HN 0.484 nan 8.360 nan 0.000 0.418 38 V N 6.259 126.424 119.914 0.418 0.000 2.444 38 V HA 0.355 4.476 4.120 0.001 0.000 0.294 38 V C -0.553 175.665 176.094 0.206 0.000 1.022 38 V CA -0.756 61.708 62.300 0.272 0.000 0.850 38 V CB 1.336 33.279 31.823 0.200 0.000 0.992 38 V HN 0.571 nan 8.190 nan 0.000 0.426 39 I N 4.213 124.861 120.570 0.131 0.000 2.362 39 I HA 0.711 4.882 4.170 0.001 0.000 0.289 39 I C 0.410 176.565 176.117 0.062 0.000 0.994 39 I CA -0.196 61.160 61.300 0.093 0.000 1.158 39 I CB 1.837 39.908 38.000 0.117 0.000 1.315 39 I HN 0.673 nan 8.210 nan 0.000 0.451 40 A N 6.500 129.331 122.820 0.019 0.000 2.276 40 A HA 0.845 5.166 4.320 0.001 0.000 0.316 40 A C -0.590 176.989 177.584 -0.010 0.000 1.229 40 A CA -0.514 51.520 52.037 -0.004 0.000 0.851 40 A CB 0.761 19.742 19.000 -0.031 0.000 1.165 40 A HN 0.453 nan 8.150 nan 0.000 0.513 41 V N 2.863 122.779 119.914 0.003 0.000 2.628 41 V HA 0.643 4.764 4.120 0.001 0.000 0.306 41 V C -0.318 175.754 176.094 -0.036 0.000 1.045 41 V CA -0.502 61.804 62.300 0.011 0.000 0.905 41 V CB 1.790 33.639 31.823 0.043 0.000 0.997 41 V HN 1.043 nan 8.190 nan 0.000 0.436 42 D N 1.580 121.947 120.400 -0.055 0.000 2.838 42 D HA 0.358 4.999 4.640 0.001 0.000 0.334 42 D C -0.098 176.183 176.300 -0.031 0.000 1.315 42 D CA -0.622 53.330 54.000 -0.080 0.000 0.917 42 D CB 2.235 42.891 40.800 -0.240 0.000 1.435 42 D HN 0.358 nan 8.370 nan 0.000 0.517 43 R N -0.068 120.454 120.500 0.036 0.000 2.362 43 R HA 0.195 4.536 4.340 0.001 0.000 0.227 43 R C -0.744 175.668 176.300 0.187 0.000 0.905 43 R CA 0.283 56.448 56.100 0.107 0.000 1.067 43 R CB -0.460 29.909 30.300 0.114 0.000 1.078 43 R HN 0.383 nan 8.270 nan 0.000 0.516 44 Y N -4.033 116.281 120.300 0.022 0.000 2.609 44 Y HA 0.784 5.335 4.550 0.001 0.000 0.336 44 Y C -1.113 174.805 175.900 0.030 0.000 1.129 44 Y CA -1.703 56.412 58.100 0.025 0.000 1.040 44 Y CB 0.628 39.103 38.460 0.025 0.000 1.310 44 Y HN -0.087 nan 8.280 nan 0.000 0.460 45 A N 1.240 124.090 122.820 0.049 0.000 2.271 45 A HA 0.565 4.885 4.320 0.001 0.000 0.288 45 A C -0.059 177.524 177.584 -0.002 0.000 1.094 45 A CA 0.176 52.193 52.037 -0.034 0.000 0.828 45 A CB -0.301 18.711 19.000 0.019 0.000 1.091 45 A HN 0.998 nan 8.150 nan 0.000 0.493 46 D N -1.754 118.631 120.400 -0.025 0.000 3.012 46 D HA -0.157 4.484 4.640 0.001 0.000 0.222 46 D C 0.401 176.823 176.300 0.204 0.000 1.167 46 D CA 1.454 55.502 54.000 0.080 0.000 0.854 46 D CB -1.881 38.978 40.800 0.099 0.000 1.107 46 D HN 1.067 nan 8.370 nan 0.000 0.421 47 A N 0.027 122.768 122.820 -0.133 0.000 2.445 47 A HA 0.388 4.708 4.320 0.001 0.000 0.242 47 A C -0.824 176.738 177.584 -0.037 0.000 1.075 47 A CA -0.617 51.291 52.037 -0.216 0.000 0.777 47 A CB 0.407 18.960 19.000 -0.745 0.000 1.013 47 A HN -0.070 nan 8.150 nan 0.000 0.493 48 P HA -0.344 nan 4.420 nan 0.000 0.219 48 P C 1.586 178.751 177.300 -0.225 0.000 1.159 48 P CA 3.105 65.996 63.100 -0.347 0.000 0.944 48 P CB 0.014 31.579 31.700 -0.226 0.000 0.792 49 A N -1.549 121.193 122.820 -0.129 0.000 2.070 49 A HA -0.158 4.162 4.320 0.001 0.000 0.220 49 A C 2.118 179.692 177.584 -0.017 0.000 1.159 49 A CA 1.734 53.722 52.037 -0.081 0.000 0.656 49 A CB -1.384 17.568 19.000 -0.081 0.000 0.800 49 A HN 0.181 nan 8.150 nan 0.000 0.453 50 M N -1.222 118.391 119.600 0.022 0.000 2.374 50 M HA -0.108 4.372 4.480 0.001 0.000 0.264 50 M C 1.655 178.011 176.300 0.093 0.000 1.067 50 M CA 1.006 56.325 55.300 0.031 0.000 1.103 50 M CB -0.648 31.950 32.600 -0.002 0.000 1.402 50 M HN 0.550 nan 8.290 nan 0.000 0.444 51 H N -0.320 118.710 119.070 -0.068 0.000 2.456 51 H HA -0.041 4.516 4.556 0.001 0.000 0.296 51 H C 1.554 176.840 175.328 -0.071 0.000 1.079 51 H CA 1.377 57.392 56.048 -0.054 0.000 1.322 51 H CB 0.221 29.965 29.762 -0.030 0.000 1.388 51 H HN 0.387 nan 8.280 nan 0.000 0.538 52 V N -1.957 117.989 119.914 0.053 0.000 3.085 52 V HA 0.595 4.715 4.120 0.001 0.000 0.345 52 V C 0.564 176.592 176.094 -0.110 0.000 1.397 52 V CA -0.294 61.982 62.300 -0.039 0.000 1.165 52 V CB -0.001 31.799 31.823 -0.038 0.000 1.153 52 V HN 0.230 nan 8.190 nan 0.000 0.495 53 A N -0.505 122.259 122.820 -0.094 0.000 2.281 53 A HA 0.731 5.052 4.320 0.001 0.000 0.329 53 A C 0.668 178.149 177.584 -0.172 0.000 1.122 53 A CA -0.278 51.691 52.037 -0.113 0.000 0.850 53 A CB 0.667 19.644 19.000 -0.039 0.000 1.207 53 A HN 0.485 nan 8.150 nan 0.000 0.495 54 H N 0.010 119.076 119.070 -0.006 0.000 2.363 54 H HA 0.084 4.640 4.556 0.000 0.000 0.301 54 H C 0.522 175.829 175.328 -0.035 0.000 1.074 54 H CA 1.683 57.726 56.048 -0.010 0.000 1.354 54 H CB 0.131 29.897 29.762 0.007 0.000 1.397 54 H HN 0.550 nan 8.280 nan 0.000 0.516 55 R N -0.710 119.823 120.500 0.056 0.000 2.739 55 R HA 0.533 4.874 4.340 0.001 0.000 0.271 55 R C -1.212 174.995 176.300 -0.154 0.000 1.010 55 R CA -0.660 55.398 56.100 -0.069 0.000 0.897 55 R CB 2.640 32.892 30.300 -0.080 0.000 1.236 55 R HN -0.027 nan 8.270 nan 0.000 0.466 56 S N 0.718 116.234 115.700 -0.307 0.000 2.569 56 S HA 0.599 5.070 4.470 0.001 0.000 0.280 56 S C -1.287 172.938 174.600 -0.626 0.000 1.111 56 S CA -0.978 57.026 58.200 -0.327 0.000 0.887 56 S CB 1.748 64.842 63.200 -0.177 0.000 1.095 56 S HN 0.460 nan 8.310 nan 0.000 0.476 57 H N -0.061 118.993 119.070 -0.026 0.000 2.895 57 H HA 0.590 5.147 4.556 0.001 0.000 0.373 57 H C -1.420 173.885 175.328 -0.038 0.000 1.174 57 H CA -0.634 55.398 56.048 -0.026 0.000 1.144 57 H CB 1.795 31.545 29.762 -0.019 0.000 1.793 57 H HN 0.353 nan 8.280 nan 0.000 0.551 58 V N 4.307 124.286 119.914 0.108 0.000 2.443 58 V HA 0.435 4.556 4.120 0.001 0.000 0.293 58 V C 0.251 176.377 176.094 0.052 0.000 1.021 58 V CA -0.501 61.826 62.300 0.044 0.000 0.848 58 V CB 1.183 33.018 31.823 0.021 0.000 0.998 58 V HN 0.663 nan 8.190 nan 0.000 0.424 59 I N 1.072 121.665 120.570 0.038 0.000 3.434 59 I HA 0.660 4.831 4.170 0.001 0.000 0.317 59 I C -0.976 175.155 176.117 0.022 0.000 1.230 59 I CA -1.014 60.301 61.300 0.025 0.000 0.918 59 I CB 2.345 40.351 38.000 0.009 0.000 1.337 59 I HN 0.393 nan 8.210 nan 0.000 0.482 60 N N 2.007 120.715 118.700 0.013 0.000 2.437 60 N HA 0.409 5.149 4.740 0.001 0.000 0.243 60 N C 0.063 175.576 175.510 0.005 0.000 1.041 60 N CA -0.441 52.616 53.050 0.012 0.000 0.940 60 N CB 0.926 39.418 38.487 0.008 0.000 1.133 60 N HN 0.762 nan 8.380 nan 0.000 0.506 61 M N 2.830 122.435 119.600 0.008 0.000 2.619 61 M HA 0.007 4.488 4.480 0.001 0.000 0.251 61 M C 1.203 177.501 176.300 -0.003 0.000 1.106 61 M CA 0.668 55.969 55.300 0.001 0.000 1.086 61 M CB 0.247 32.850 32.600 0.005 0.000 1.465 61 M HN 0.452 nan 8.290 nan 0.000 0.506 62 L N -0.278 120.945 121.223 -0.000 0.000 2.509 62 L HA 0.028 4.368 4.340 0.001 0.000 0.222 62 L C 0.570 177.436 176.870 -0.007 0.000 1.123 62 L CA 0.077 54.915 54.840 -0.004 0.000 0.856 62 L CB 0.049 42.107 42.059 -0.002 0.000 0.985 62 L HN 0.122 nan 8.230 nan 0.000 0.456 63 D N 0.011 120.406 120.400 -0.007 0.000 2.365 63 D HA 0.100 4.740 4.640 0.001 0.000 0.237 63 D C 1.265 177.556 176.300 -0.015 0.000 1.190 63 D CA 0.055 54.049 54.000 -0.010 0.000 0.867 63 D CB 1.656 42.451 40.800 -0.008 0.000 1.050 63 D HN 0.100 nan 8.370 nan 0.000 0.491 64 G N 3.630 112.420 108.800 -0.016 0.000 2.442 64 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 64 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 64 G C 1.176 176.062 174.900 -0.023 0.000 1.141 64 G CA 0.461 45.549 45.100 -0.020 0.000 0.763 64 G HN 0.494 nan 8.290 nan 0.000 0.554 65 D N 0.914 121.302 120.400 -0.021 0.000 2.117 65 D HA -0.016 4.624 4.640 0.001 0.000 0.198 65 D C 2.883 179.165 176.300 -0.030 0.000 0.982 65 D CA 1.157 55.143 54.000 -0.024 0.000 0.828 65 D CB -0.429 40.358 40.800 -0.021 0.000 0.967 65 D HN 0.296 nan 8.370 nan 0.000 0.464 66 A N 1.089 123.893 122.820 -0.027 0.000 1.908 66 A HA -0.174 4.147 4.320 0.001 0.000 0.218 66 A C 2.163 179.722 177.584 -0.042 0.000 1.181 66 A CA 1.053 53.071 52.037 -0.032 0.000 0.627 66 A CB -0.734 18.253 19.000 -0.022 0.000 0.818 66 A HN 0.208 nan 8.150 nan 0.000 0.445 67 L N -0.063 121.139 121.223 -0.035 0.000 2.017 67 L HA -0.125 4.216 4.340 0.001 0.000 0.208 67 L C 2.482 179.323 176.870 -0.048 0.000 1.073 67 L CA 2.400 57.217 54.840 -0.039 0.000 0.745 67 L CB -0.752 41.289 42.059 -0.030 0.000 0.894 67 L HN 0.505 nan 8.230 nan 0.000 0.432 68 R N -0.750 119.723 120.500 -0.044 0.000 2.096 68 R HA -0.152 4.189 4.340 0.001 0.000 0.235 68 R C 2.367 178.631 176.300 -0.059 0.000 1.127 68 R CA 1.317 57.388 56.100 -0.048 0.000 0.968 68 R CB -0.117 30.159 30.300 -0.041 0.000 0.861 68 R HN 0.376 nan 8.270 nan 0.000 0.440 69 R N -0.219 120.244 120.500 -0.062 0.000 2.081 69 R HA -0.109 4.231 4.340 0.001 0.000 0.235 69 R C 2.327 178.563 176.300 -0.106 0.000 1.131 69 R CA 1.534 57.589 56.100 -0.075 0.000 0.960 69 R CB -0.579 29.678 30.300 -0.072 0.000 0.856 69 R HN 0.150 nan 8.270 nan 0.000 0.436 70 V N 0.781 120.621 119.914 -0.124 0.000 2.427 70 V HA -0.153 3.967 4.120 0.001 0.000 0.248 70 V C 2.119 178.135 176.094 -0.131 0.000 1.051 70 V CA 1.416 63.605 62.300 -0.186 0.000 1.048 70 V CB 0.061 31.761 31.823 -0.205 0.000 0.666 70 V HN 0.102 nan 8.190 nan 0.000 0.456 71 V N 0.012 119.872 119.914 -0.091 0.000 2.427 71 V HA -0.225 3.896 4.120 0.001 0.000 0.248 71 V C 2.413 178.457 176.094 -0.083 0.000 1.051 71 V CA 2.310 64.563 62.300 -0.078 0.000 1.048 71 V CB -0.611 31.171 31.823 -0.068 0.000 0.666 71 V HN 0.634 nan 8.190 nan 0.000 0.456 72 E N -0.189 119.963 120.200 -0.080 0.000 2.077 72 E HA -0.243 4.107 4.350 0.001 0.000 0.193 72 E C 2.138 178.693 176.600 -0.074 0.000 0.989 72 E CA 1.453 57.810 56.400 -0.072 0.000 0.800 72 E CB -0.195 29.468 29.700 -0.062 0.000 0.746 72 E HN 0.487 nan 8.360 nan 0.000 0.452 73 L N 1.108 122.278 121.223 -0.089 0.000 2.056 73 L HA -0.144 4.196 4.340 0.001 0.000 0.207 73 L C 1.787 178.619 176.870 -0.063 0.000 1.078 73 L CA 1.729 56.518 54.840 -0.086 0.000 0.749 73 L CB 0.099 42.076 42.059 -0.137 0.000 0.901 73 L HN -0.040 nan 8.230 nan 0.000 0.433 74 E N -0.029 120.133 120.200 -0.063 0.000 2.452 74 E HA -0.010 4.340 4.350 0.001 0.000 0.197 74 E C 0.019 176.584 176.600 -0.059 0.000 1.022 74 E CA 0.073 56.458 56.400 -0.024 0.000 0.890 74 E CB 0.241 29.953 29.700 0.020 0.000 0.918 74 E HN 0.430 nan 8.360 nan 0.000 0.496 75 K N 1.465 121.810 120.400 -0.091 0.000 3.490 75 K HA -0.156 4.165 4.320 0.001 0.000 0.273 75 K C -2.510 173.946 176.600 -0.240 0.000 0.916 75 K CA 0.255 56.453 56.287 -0.148 0.000 0.718 75 K CB -1.236 31.180 32.500 -0.140 0.000 1.477 75 K HN 0.214 nan 8.250 nan 0.000 0.452 76 P HA 0.010 nan 4.420 nan 0.000 0.274 76 P C 0.055 177.158 177.300 -0.328 0.000 1.231 76 P CA 0.010 63.001 63.100 -0.183 0.000 0.790 76 P CB 0.644 32.313 31.700 -0.052 0.000 0.951 77 H N 0.129 119.168 119.070 -0.052 0.000 2.436 77 H HA 0.064 4.621 4.556 0.001 0.000 0.294 77 H C 0.037 175.061 175.328 -0.507 0.000 1.048 77 H CA 1.498 57.389 56.048 -0.260 0.000 1.353 77 H CB -0.303 29.306 29.762 -0.255 0.000 1.414 77 H HN 0.417 nan 8.280 nan 0.000 0.536 78 Y N -0.419 119.908 120.300 0.045 0.000 2.462 78 Y HA 0.366 4.916 4.550 0.001 0.000 0.346 78 Y C -0.850 174.980 175.900 -0.117 0.000 0.976 78 Y CA -1.421 56.639 58.100 -0.067 0.000 1.044 78 Y CB 1.801 40.179 38.460 -0.138 0.000 1.230 78 Y HN -0.097 nan 8.280 nan 0.000 0.455 79 I N 3.489 124.060 120.570 0.001 0.000 2.355 79 I HA 0.546 4.716 4.170 0.001 0.000 0.288 79 I C -1.332 174.723 176.117 -0.104 0.000 0.999 79 I CA -1.024 60.250 61.300 -0.043 0.000 1.163 79 I CB 1.055 39.029 38.000 -0.044 0.000 1.316 79 I HN 0.356 nan 8.210 nan 0.000 0.454 80 V N 10.232 130.076 119.914 -0.116 0.000 2.284 80 V HA 0.446 4.567 4.120 0.001 0.000 0.274 80 V C -2.308 173.755 176.094 -0.051 0.000 1.023 80 V CA -1.462 60.752 62.300 -0.143 0.000 0.808 80 V CB 0.935 32.620 31.823 -0.230 0.000 1.035 80 V HN 0.612 nan 8.190 nan 0.000 0.445 81 P HA 0.245 nan 4.420 nan 0.000 0.280 81 P C 0.390 177.680 177.300 -0.016 0.000 1.244 81 P CA 0.007 63.092 63.100 -0.024 0.000 0.784 81 P CB 1.442 33.125 31.700 -0.028 0.000 0.913 82 E N 2.944 123.135 120.200 -0.015 0.000 2.447 82 E HA 0.087 4.437 4.350 0.001 0.000 0.204 82 E C 0.583 177.166 176.600 -0.029 0.000 0.977 82 E CA 0.201 56.590 56.400 -0.019 0.000 0.950 82 E CB 0.327 30.019 29.700 -0.014 0.000 0.975 82 E HN 0.483 nan 8.360 nan 0.000 0.496 83 I N -3.344 117.214 120.570 -0.021 0.000 3.264 83 I HA 0.371 4.542 4.170 0.001 0.000 0.315 83 I C 0.464 176.572 176.117 -0.016 0.000 1.154 83 I CA -0.830 60.459 61.300 -0.019 0.000 0.962 83 I CB 1.703 39.699 38.000 -0.006 0.000 1.265 83 I HN -0.258 nan 8.210 nan 0.000 0.463 84 E N 1.606 121.798 120.200 -0.013 0.000 2.158 84 E HA 0.058 4.409 4.350 0.001 0.000 0.191 84 E C 1.031 177.627 176.600 -0.007 0.000 0.982 84 E CA 0.961 57.356 56.400 -0.008 0.000 0.823 84 E CB 0.100 29.796 29.700 -0.006 0.000 0.766 84 E HN 0.708 nan 8.360 nan 0.000 0.468 85 A N 1.976 124.793 122.820 -0.006 0.000 3.026 85 A HA 0.286 4.607 4.320 0.001 0.000 0.272 85 A C -0.089 177.493 177.584 -0.003 0.000 1.782 85 A CA 0.290 52.325 52.037 -0.004 0.000 1.451 85 A CB -0.778 18.222 19.000 -0.000 0.000 1.081 85 A HN 0.090 nan 8.150 nan 0.000 0.611 86 I N -0.269 120.297 120.570 -0.006 0.000 2.994 86 I HA 0.399 4.570 4.170 0.001 0.000 0.306 86 I C 0.655 176.766 176.117 -0.010 0.000 1.195 86 I CA -1.108 60.187 61.300 -0.008 0.000 1.001 86 I CB 2.172 40.166 38.000 -0.010 0.000 1.244 86 I HN 0.302 nan 8.210 nan 0.000 0.437 87 A N 2.044 124.857 122.820 -0.012 0.000 3.092 87 A HA 0.111 4.431 4.320 0.001 0.000 0.278 87 A C 1.483 179.058 177.584 -0.016 0.000 1.956 87 A CA 0.492 52.521 52.037 -0.014 0.000 1.501 87 A CB -1.180 17.811 19.000 -0.016 0.000 0.977 87 A HN 0.905 nan 8.150 nan 0.000 0.607 88 T N -1.438 113.108 114.554 -0.014 0.000 2.849 88 T HA -0.183 4.167 4.350 0.001 0.000 0.270 88 T C 1.096 175.787 174.700 -0.015 0.000 1.066 88 T CA 1.725 63.817 62.100 -0.014 0.000 1.130 88 T CB -0.275 68.587 68.868 -0.011 0.000 0.864 88 T HN 0.516 nan 8.240 nan 0.000 0.481 89 D N 0.658 121.049 120.400 -0.015 0.000 2.144 89 D HA 0.000 4.641 4.640 0.001 0.000 0.200 89 D C 1.878 178.166 176.300 -0.019 0.000 0.978 89 D CA 1.023 55.013 54.000 -0.016 0.000 0.833 89 D CB -0.275 40.516 40.800 -0.015 0.000 0.961 89 D HN 0.404 nan 8.370 nan 0.000 0.470 90 M N 0.343 119.931 119.600 -0.020 0.000 2.254 90 M HA -0.007 4.473 4.480 0.001 0.000 0.265 90 M C 1.788 178.072 176.300 -0.027 0.000 1.066 90 M CA 1.001 56.287 55.300 -0.024 0.000 1.123 90 M CB -0.309 32.276 32.600 -0.024 0.000 1.388 90 M HN -0.093 nan 8.290 nan 0.000 0.425 91 L N -0.568 120.640 121.223 -0.025 0.000 2.042 91 L HA -0.229 4.111 4.340 0.001 0.000 0.210 91 L C 2.334 179.187 176.870 -0.028 0.000 1.076 91 L CA 1.345 56.168 54.840 -0.028 0.000 0.749 91 L CB -0.760 41.284 42.059 -0.025 0.000 0.893 91 L HN 0.319 nan 8.230 nan 0.000 0.432 92 I N -0.664 119.892 120.570 -0.023 0.000 2.226 92 I HA -0.321 3.850 4.170 0.001 0.000 0.245 92 I C 2.682 178.783 176.117 -0.025 0.000 1.100 92 I CA 1.097 62.384 61.300 -0.022 0.000 1.374 92 I CB -0.181 37.808 38.000 -0.018 0.000 1.057 92 I HN 0.272 nan 8.210 nan 0.000 0.413 93 Q N 0.944 120.729 119.800 -0.026 0.000 2.050 93 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 93 Q C 2.160 178.140 176.000 -0.032 0.000 0.980 93 Q CA 1.842 57.629 55.803 -0.027 0.000 0.840 93 Q CB -0.356 28.367 28.738 -0.026 0.000 0.898 93 Q HN 0.474 nan 8.270 nan 0.000 0.424 94 L N 0.065 121.267 121.223 -0.036 0.000 2.083 94 L HA -0.173 4.168 4.340 0.001 0.000 0.209 94 L C 2.470 179.312 176.870 -0.047 0.000 1.083 94 L CA 1.711 56.525 54.840 -0.044 0.000 0.752 94 L CB -0.609 41.421 42.059 -0.048 0.000 0.899 94 L HN 0.391 nan 8.230 nan 0.000 0.433 95 E N 0.603 120.777 120.200 -0.043 0.000 2.153 95 E HA -0.244 4.106 4.350 0.001 0.000 0.194 95 E C 1.951 178.526 176.600 -0.041 0.000 0.988 95 E CA 1.264 57.637 56.400 -0.045 0.000 0.811 95 E CB 0.133 29.810 29.700 -0.037 0.000 0.746 95 E HN 0.520 nan 8.360 nan 0.000 0.466 96 E N 0.374 120.553 120.200 -0.035 0.000 2.072 96 E HA -0.131 4.219 4.350 0.001 0.000 0.190 96 E C 1.282 177.861 176.600 -0.034 0.000 0.982 96 E CA 0.881 57.262 56.400 -0.032 0.000 0.803 96 E CB 0.071 29.755 29.700 -0.027 0.000 0.755 96 E HN 0.322 nan 8.360 nan 0.000 0.453 97 E N -0.254 119.924 120.200 -0.037 0.000 2.482 97 E HA -0.019 4.331 4.350 0.001 0.000 0.200 97 E C 0.793 177.366 176.600 -0.045 0.000 1.147 97 E CA 0.288 56.665 56.400 -0.039 0.000 0.912 97 E CB 0.037 29.713 29.700 -0.039 0.000 0.938 97 E HN 0.424 nan 8.360 nan 0.000 0.519 98 G N 1.008 109.780 108.800 -0.047 0.000 2.195 98 G HA2 -0.285 3.675 3.960 0.001 0.000 0.246 98 G HA3 -0.285 3.675 3.960 0.001 0.000 0.246 98 G C 0.093 174.949 174.900 -0.074 0.000 0.984 98 G CA -0.039 45.028 45.100 -0.055 0.000 0.633 98 G HN 0.271 nan 8.290 nan 0.000 0.525 99 L N 1.590 122.765 121.223 -0.079 0.000 2.397 99 L HA 0.547 4.888 4.340 0.001 0.000 0.271 99 L C 0.572 177.382 176.870 -0.100 0.000 1.148 99 L CA -0.266 54.514 54.840 -0.100 0.000 0.825 99 L CB 0.785 42.789 42.059 -0.091 0.000 1.117 99 L HN 0.307 nan 8.230 nan 0.000 0.456 100 N N 3.228 121.842 118.700 -0.143 0.000 2.415 100 N HA 0.312 5.053 4.740 0.001 0.000 0.246 100 N C -1.299 174.176 175.510 -0.058 0.000 1.078 100 N CA -0.609 52.372 53.050 -0.115 0.000 0.942 100 N CB 0.612 38.969 38.487 -0.216 0.000 1.140 100 N HN 0.426 nan 8.380 nan 0.000 0.501 101 V N 4.059 123.946 119.914 -0.044 0.000 2.432 101 V HA 0.223 4.343 4.120 0.001 0.000 0.275 101 V C 0.257 176.325 176.094 -0.044 0.000 1.043 101 V CA -0.745 61.528 62.300 -0.045 0.000 0.925 101 V CB 1.326 33.125 31.823 -0.039 0.000 0.985 101 V HN 0.326 nan 8.190 nan 0.000 0.466 102 V N 8.270 128.127 119.914 -0.095 0.000 2.465 102 V HA 0.267 4.387 4.120 0.001 0.000 0.279 102 V C -1.036 175.015 176.094 -0.071 0.000 1.045 102 V CA -1.065 61.164 62.300 -0.119 0.000 0.938 102 V CB 1.772 33.374 31.823 -0.369 0.000 0.986 102 V HN 0.771 nan 8.190 nan 0.000 0.467 103 P HA 0.031 nan 4.420 nan 0.000 0.220 103 P C 0.244 177.567 177.300 0.038 0.000 1.152 103 P CA 0.742 63.850 63.100 0.013 0.000 0.812 103 P CB 0.238 31.958 31.700 0.034 0.000 0.792 104 C N -4.481 114.834 119.300 0.026 0.000 3.303 104 C HA 0.768 5.229 4.460 0.001 0.000 0.340 104 C C 1.664 176.659 174.990 0.008 0.000 1.274 104 C CA -0.230 58.796 59.018 0.015 0.000 1.234 104 C CB 0.728 28.480 27.740 0.020 0.000 1.532 104 C HN 0.152 nan 8.230 nan 0.000 0.483 105 A N 0.879 123.696 122.820 -0.004 0.000 1.969 105 A HA -0.058 4.262 4.320 0.001 0.000 0.218 105 A C 2.311 179.896 177.584 0.003 0.000 1.169 105 A CA 1.919 53.951 52.037 -0.007 0.000 0.635 105 A CB -0.615 18.375 19.000 -0.016 0.000 0.810 105 A HN 1.026 nan 8.150 nan 0.000 0.445 106 R N -0.222 120.284 120.500 0.010 0.000 2.081 106 R HA -0.076 4.264 4.340 0.001 0.000 0.235 106 R C 2.231 178.550 176.300 0.032 0.000 1.131 106 R CA 1.529 57.638 56.100 0.015 0.000 0.960 106 R CB -0.449 29.859 30.300 0.014 0.000 0.856 106 R HN 0.396 nan 8.270 nan 0.000 0.436 107 A N 0.106 122.960 122.820 0.057 0.000 1.933 107 A HA -0.180 4.141 4.320 0.001 0.000 0.218 107 A C 2.210 179.833 177.584 0.065 0.000 1.175 107 A CA 2.069 54.164 52.037 0.096 0.000 0.628 107 A CB -1.010 18.089 19.000 0.165 0.000 0.814 107 A HN 0.680 nan 8.150 nan 0.000 0.444 108 T N -2.668 111.905 114.554 0.033 0.000 2.857 108 T HA -0.065 4.285 4.350 0.001 0.000 0.266 108 T C 1.906 176.614 174.700 0.013 0.000 1.048 108 T CA 1.408 63.517 62.100 0.015 0.000 1.139 108 T CB -0.181 68.685 68.868 -0.003 0.000 0.874 108 T HN 0.413 nan 8.240 nan 0.000 0.455 109 K N 0.871 121.277 120.400 0.010 0.000 2.001 109 K HA 0.061 4.382 4.320 0.001 0.000 0.208 109 K C 2.407 179.012 176.600 0.008 0.000 1.048 109 K CA 1.132 57.421 56.287 0.004 0.000 0.932 109 K CB -0.458 32.041 32.500 -0.002 0.000 0.715 109 K HN 0.388 nan 8.250 nan 0.000 0.437 110 L N 0.629 121.862 121.223 0.017 0.000 2.043 110 L HA -0.211 4.129 4.340 0.001 0.000 0.212 110 L C 2.383 179.273 176.870 0.033 0.000 1.075 110 L CA 2.042 56.895 54.840 0.021 0.000 0.752 110 L CB -0.806 41.273 42.059 0.033 0.000 0.891 110 L HN 0.387 nan 8.230 nan 0.000 0.432 111 T N -3.511 111.070 114.554 0.046 0.000 3.107 111 T HA 0.016 4.367 4.350 0.001 0.000 0.249 111 T C 1.455 176.175 174.700 0.033 0.000 1.096 111 T CA 0.396 62.529 62.100 0.055 0.000 1.012 111 T CB -0.099 68.815 68.868 0.077 0.000 0.977 111 T HN 0.352 nan 8.240 nan 0.000 0.527 112 M N 1.081 120.692 119.600 0.018 0.000 2.562 112 M HA 0.284 4.765 4.480 0.001 0.000 0.257 112 M C 0.328 176.631 176.300 0.006 0.000 1.099 112 M CA 0.503 55.808 55.300 0.008 0.000 1.099 112 M CB -0.040 32.560 32.600 0.000 0.000 1.427 112 M HN 0.220 nan 8.290 nan 0.000 0.489 113 N N 0.293 118.998 118.700 0.009 0.000 2.264 113 N HA 0.289 5.030 4.740 0.001 0.000 0.288 113 N C -0.343 175.183 175.510 0.027 0.000 1.094 113 N CA -0.458 52.596 53.050 0.008 0.000 0.817 113 N CB 1.239 39.717 38.487 -0.015 0.000 1.604 113 N HN 0.227 nan 8.380 nan 0.000 0.473 114 R N 1.027 121.565 120.500 0.064 0.000 2.120 114 R HA -0.116 4.224 4.340 0.001 0.000 0.234 114 R C 1.401 177.784 176.300 0.138 0.000 1.123 114 R CA 1.416 57.589 56.100 0.122 0.000 0.975 114 R CB 0.085 30.497 30.300 0.186 0.000 0.866 114 R HN 0.710 nan 8.270 nan 0.000 0.446 115 E N -0.103 120.097 120.200 -0.001 0.000 2.051 115 E HA -0.148 4.203 4.350 0.001 0.000 0.192 115 E C 2.049 178.556 176.600 -0.155 0.000 0.991 115 E CA 1.251 57.461 56.400 -0.317 0.000 0.799 115 E CB -0.138 29.134 29.700 -0.713 0.000 0.748 115 E HN 0.435 nan 8.360 nan 0.000 0.449 116 G N 1.288 110.036 108.800 -0.086 0.000 2.459 116 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 116 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 116 G C 1.541 176.438 174.900 -0.005 0.000 1.183 116 G CA 0.926 45.999 45.100 -0.046 0.000 0.776 116 G HN 0.324 nan 8.290 nan 0.000 0.552 117 I N 0.540 121.129 120.570 0.032 0.000 2.315 117 I HA 0.008 4.179 4.170 0.001 0.000 0.248 117 I C 2.617 178.786 176.117 0.085 0.000 1.117 117 I CA 1.285 62.629 61.300 0.074 0.000 1.404 117 I CB -0.246 37.831 38.000 0.129 0.000 1.071 117 I HN 0.132 nan 8.210 nan 0.000 0.419 118 R N 0.870 121.411 120.500 0.069 0.000 2.073 118 R HA -0.085 4.256 4.340 0.001 0.000 0.234 118 R C 2.380 178.638 176.300 -0.070 0.000 1.134 118 R CA 1.739 57.829 56.100 -0.017 0.000 0.952 118 R CB -0.465 29.746 30.300 -0.149 0.000 0.850 118 R HN 0.305 nan 8.270 nan 0.000 0.433 119 R N -0.039 120.456 120.500 -0.009 0.000 2.115 119 R HA -0.092 4.248 4.340 0.001 0.000 0.230 119 R C 2.250 178.568 176.300 0.031 0.000 1.111 119 R CA 1.326 57.459 56.100 0.054 0.000 0.976 119 R CB -0.587 29.743 30.300 0.050 0.000 0.870 119 R HN 0.245 nan 8.270 nan 0.000 0.445 120 L N 0.809 122.032 121.223 -0.001 0.000 2.027 120 L HA -0.088 4.253 4.340 0.001 0.000 0.206 120 L C 2.322 179.156 176.870 -0.059 0.000 1.074 120 L CA 1.977 56.803 54.840 -0.024 0.000 0.745 120 L CB -0.548 41.491 42.059 -0.033 0.000 0.898 120 L HN 0.081 nan 8.230 nan 0.000 0.433 121 A N -0.255 122.508 122.820 -0.095 0.000 1.858 121 A HA -0.106 4.214 4.320 0.001 0.000 0.216 121 A C 2.440 179.976 177.584 -0.080 0.000 1.190 121 A CA 2.108 54.023 52.037 -0.204 0.000 0.617 121 A CB -1.374 17.405 19.000 -0.368 0.000 0.827 121 A HN 0.607 nan 8.150 nan 0.000 0.443 122 A N -0.414 122.419 122.820 0.022 0.000 1.873 122 A HA -0.115 4.206 4.320 0.001 0.000 0.215 122 A C 1.965 179.621 177.584 0.121 0.000 1.186 122 A CA 1.722 53.834 52.037 0.124 0.000 0.616 122 A CB -0.467 18.699 19.000 0.278 0.000 0.823 122 A HN 0.640 nan 8.150 nan 0.000 0.442 123 E N -0.719 119.551 120.200 0.116 0.000 2.057 123 E HA -0.047 4.304 4.350 0.001 0.000 0.190 123 E C 2.077 178.702 176.600 0.042 0.000 0.969 123 E CA 0.831 57.288 56.400 0.096 0.000 0.812 123 E CB -0.141 29.634 29.700 0.125 0.000 0.777 123 E HN 0.646 nan 8.360 nan 0.000 0.455 124 E N 0.793 121.004 120.200 0.020 0.000 2.051 124 E HA -0.050 4.300 4.350 0.001 0.000 0.189 124 E C 2.094 178.682 176.600 -0.021 0.000 0.979 124 E CA 0.710 57.109 56.400 -0.002 0.000 0.803 124 E CB 0.139 29.832 29.700 -0.012 0.000 0.761 124 E HN 0.195 nan 8.360 nan 0.000 0.451 125 L N 0.110 121.307 121.223 -0.045 0.000 2.446 125 L HA 0.027 4.367 4.340 0.001 0.000 0.219 125 L C 0.493 177.332 176.870 -0.051 0.000 1.116 125 L CA 0.256 55.056 54.840 -0.068 0.000 0.844 125 L CB -0.107 41.873 42.059 -0.130 0.000 0.970 125 L HN 0.148 nan 8.230 nan 0.000 0.457 126 Q N 0.570 120.356 119.800 -0.023 0.000 2.475 126 Q HA -0.182 4.159 4.340 0.001 0.000 0.280 126 Q C -0.357 175.637 176.000 -0.010 0.000 1.234 126 Q CA 0.354 56.156 55.803 -0.001 0.000 0.873 126 Q CB -1.731 27.007 28.738 0.001 0.000 1.256 126 Q HN 0.470 nan 8.270 nan 0.000 0.475 127 L N 1.162 122.364 121.223 -0.036 0.000 2.421 127 L HA 0.464 4.805 4.340 0.001 0.000 0.263 127 L C -1.561 175.335 176.870 0.044 0.000 1.122 127 L CA -1.991 52.826 54.840 -0.039 0.000 0.804 127 L CB 0.174 42.139 42.059 -0.157 0.000 1.150 127 L HN -0.071 nan 8.230 nan 0.000 0.457 128 P HA 0.189 nan 4.420 nan 0.000 0.281 128 P C -0.793 176.608 177.300 0.169 0.000 1.252 128 P CA -0.155 63.010 63.100 0.107 0.000 0.778 128 P CB 1.222 32.973 31.700 0.085 0.000 0.895 129 T N -1.221 113.446 114.554 0.188 0.000 2.787 129 T HA 0.514 4.864 4.350 0.001 0.000 0.297 129 T C 0.067 174.898 174.700 0.219 0.000 1.221 129 T CA -0.686 61.545 62.100 0.218 0.000 1.006 129 T CB 0.696 69.713 68.868 0.250 0.000 1.328 129 T HN 0.378 nan 8.240 nan 0.000 0.509 130 S N 1.008 116.847 115.700 0.231 0.000 2.580 130 S HA 0.434 4.904 4.470 0.001 0.000 0.266 130 S C 0.699 175.441 174.600 0.236 0.000 1.354 130 S CA -0.100 58.232 58.200 0.219 0.000 1.008 130 S CB -0.404 62.928 63.200 0.219 0.000 0.898 130 S HN 1.315 nan 8.310 nan 0.000 0.555 131 T N -0.410 114.226 114.554 0.138 0.000 2.868 131 T HA 0.517 4.868 4.350 0.001 0.000 0.292 131 T C -0.440 174.333 174.700 0.121 0.000 1.028 131 T CA -0.493 61.641 62.100 0.057 0.000 1.059 131 T CB -0.112 68.735 68.868 -0.035 0.000 0.991 131 T HN 1.035 nan 8.240 nan 0.000 0.531 132 Y N -1.940 118.321 120.300 -0.064 0.000 2.609 132 Y HA 0.793 5.344 4.550 0.001 0.000 0.336 132 Y C -0.849 174.937 175.900 -0.190 0.000 1.129 132 Y CA -1.626 56.376 58.100 -0.162 0.000 1.040 132 Y CB 1.625 39.944 38.460 -0.234 0.000 1.310 132 Y HN 0.759 nan 8.280 nan 0.000 0.460 133 R N 1.738 122.147 120.500 -0.151 0.000 2.584 133 R HA 0.521 4.861 4.340 0.001 0.000 0.276 133 R C -2.100 174.081 176.300 -0.199 0.000 1.046 133 R CA -0.787 55.238 56.100 -0.125 0.000 0.906 133 R CB 2.123 32.381 30.300 -0.071 0.000 1.215 133 R HN 0.656 nan 8.270 nan 0.000 0.449 134 F N 1.008 121.070 119.950 0.188 0.000 2.399 134 F HA 0.738 5.265 4.527 0.001 0.000 0.328 134 F C 0.464 176.362 175.800 0.163 0.000 1.084 134 F CA -0.364 57.740 58.000 0.174 0.000 1.053 134 F CB 1.960 41.051 39.000 0.152 0.000 1.209 134 F HN 0.511 nan 8.300 nan 0.000 0.502 135 A N 1.024 124.074 122.820 0.384 0.000 2.520 135 A HA 0.538 4.858 4.320 0.001 0.000 0.298 135 A C -1.013 176.765 177.584 0.322 0.000 1.051 135 A CA -0.694 51.532 52.037 0.315 0.000 0.690 135 A CB 1.110 20.321 19.000 0.352 0.000 1.281 135 A HN 0.721 nan 8.150 nan 0.000 0.402 136 D N -0.059 120.491 120.400 0.251 0.000 2.469 136 D HA 0.263 4.904 4.640 0.001 0.000 0.215 136 D C 0.260 176.724 176.300 0.273 0.000 1.154 136 D CA 0.638 54.792 54.000 0.256 0.000 0.832 136 D CB 0.179 41.081 40.800 0.170 0.000 1.008 136 D HN 0.670 nan 8.370 nan 0.000 0.506 137 S N -1.713 114.090 115.700 0.171 0.000 2.607 137 S HA 0.333 4.803 4.470 0.001 0.000 0.273 137 S C 0.596 174.841 174.600 -0.592 0.000 1.148 137 S CA -0.801 57.377 58.200 -0.037 0.000 0.833 137 S CB 2.192 65.380 63.200 -0.020 0.000 1.130 137 S HN -0.075 nan 8.310 nan 0.000 0.470 138 E N 0.986 120.594 120.200 -0.985 0.000 2.106 138 E HA -0.147 4.203 4.350 0.001 0.000 0.192 138 E C 1.875 178.186 176.600 -0.482 0.000 0.984 138 E CA 1.679 57.277 56.400 -1.336 0.000 0.806 138 E CB -0.192 28.754 29.700 -1.257 0.000 0.750 138 E HN 0.752 nan 8.360 nan 0.000 0.458 139 S N 0.403 115.924 115.700 -0.298 0.000 2.387 139 S HA -0.088 4.382 4.470 0.001 0.000 0.226 139 S C 2.094 176.622 174.600 -0.119 0.000 1.026 139 S CA 0.470 58.570 58.200 -0.166 0.000 0.972 139 S CB -0.300 62.835 63.200 -0.109 0.000 0.814 139 S HN 0.333 nan 8.310 nan 0.000 0.477 140 L N -0.090 121.083 121.223 -0.084 0.000 2.217 140 L HA 0.067 4.407 4.340 0.001 0.000 0.211 140 L C 2.343 179.233 176.870 0.033 0.000 1.107 140 L CA 1.258 56.090 54.840 -0.014 0.000 0.783 140 L CB -0.605 41.472 42.059 0.029 0.000 0.919 140 L HN 0.423 nan 8.230 nan 0.000 0.442 141 F N 1.389 121.239 119.950 -0.167 0.000 2.075 141 F HA -0.208 4.320 4.527 0.001 0.000 0.297 141 F C 2.608 178.362 175.800 -0.077 0.000 1.113 141 F CA 1.526 59.473 58.000 -0.090 0.000 1.218 141 F CB -0.468 38.407 39.000 -0.208 0.000 0.984 141 F HN -0.081 nan 8.300 nan 0.000 0.472 142 R N 0.401 120.654 120.500 -0.412 0.000 2.105 142 R HA -0.159 4.181 4.340 0.001 0.000 0.239 142 R C 2.107 178.229 176.300 -0.296 0.000 1.135 142 R CA 1.816 57.632 56.100 -0.474 0.000 0.967 142 R CB -0.603 29.523 30.300 -0.291 0.000 0.861 142 R HN 0.470 nan 8.270 nan 0.000 0.442 143 E N 0.673 120.765 120.200 -0.179 0.000 2.072 143 E HA -0.157 4.193 4.350 0.001 0.000 0.191 143 E C 2.108 178.630 176.600 -0.130 0.000 0.985 143 E CA 1.104 57.429 56.400 -0.124 0.000 0.801 143 E CB -0.115 29.542 29.700 -0.071 0.000 0.750 143 E HN 0.363 nan 8.360 nan 0.000 0.452 144 A N 1.028 123.781 122.820 -0.113 0.000 1.877 144 A HA -0.168 4.152 4.320 0.001 0.000 0.216 144 A C 2.531 180.009 177.584 -0.176 0.000 1.186 144 A CA 1.307 53.287 52.037 -0.095 0.000 0.620 144 A CB -0.815 18.183 19.000 -0.005 0.000 0.822 144 A HN 0.121 nan 8.150 nan 0.000 0.443 145 V N -0.053 119.688 119.914 -0.287 0.000 2.287 145 V HA -0.307 3.814 4.120 0.001 0.000 0.248 145 V C 3.068 178.932 176.094 -0.385 0.000 1.053 145 V CA 2.132 64.199 62.300 -0.389 0.000 1.027 145 V CB -1.284 30.223 31.823 -0.525 0.000 0.646 145 V HN 0.635 nan 8.190 nan 0.000 0.447 146 A N -0.633 122.015 122.820 -0.288 0.000 1.978 146 A HA -0.286 4.035 4.320 0.001 0.000 0.220 146 A C 2.042 179.524 177.584 -0.169 0.000 1.170 146 A CA 2.179 54.092 52.037 -0.205 0.000 0.636 146 A CB -0.561 18.361 19.000 -0.130 0.000 0.810 146 A HN 0.565 nan 8.150 nan 0.000 0.448 147 D N -0.492 119.815 120.400 -0.156 0.000 2.137 147 D HA -0.046 4.595 4.640 0.001 0.000 0.202 147 D C 1.894 178.110 176.300 -0.139 0.000 0.970 147 D CA 0.743 54.669 54.000 -0.123 0.000 0.837 147 D CB -0.065 40.673 40.800 -0.103 0.000 0.981 147 D HN 0.318 nan 8.370 nan 0.000 0.475 148 I N 0.141 120.606 120.570 -0.175 0.000 2.233 148 I HA 0.079 4.250 4.170 0.001 0.000 0.243 148 I C 1.572 177.571 176.117 -0.197 0.000 1.093 148 I CA 1.207 62.404 61.300 -0.172 0.000 1.380 148 I CB -1.262 36.637 38.000 -0.168 0.000 1.067 148 I HN 0.132 nan 8.210 nan 0.000 0.413 149 G N -0.120 108.493 108.800 -0.311 0.000 2.710 149 G HA2 -0.225 3.736 3.960 0.001 0.000 0.668 149 G HA3 -0.225 3.736 3.960 0.001 0.000 0.668 149 G C -1.006 173.620 174.900 -0.457 0.000 1.320 149 G CA -0.686 44.206 45.100 -0.348 0.000 0.860 149 G HN 0.195 nan 8.290 nan 0.000 0.538 150 Y N 0.851 121.112 120.300 -0.064 0.000 2.446 150 Y HA 0.655 5.206 4.550 0.001 0.000 0.338 150 Y C -0.867 175.000 175.900 -0.056 0.000 1.055 150 Y CA -1.207 56.850 58.100 -0.072 0.000 1.101 150 Y CB 1.603 40.036 38.460 -0.045 0.000 1.221 150 Y HN 0.671 nan 8.280 nan 0.000 0.460 151 P HA 0.457 nan 4.420 nan 0.000 0.276 151 P C -0.983 176.197 177.300 -0.199 0.000 1.261 151 P CA -0.398 62.708 63.100 0.009 0.000 0.800 151 P CB 1.170 32.794 31.700 -0.125 0.000 1.066 152 C N -1.612 117.503 119.300 -0.307 0.000 3.318 152 C HA 0.790 5.250 4.460 0.001 0.000 0.322 152 C C -0.832 173.985 174.990 -0.289 0.000 1.398 152 C CA -0.941 57.912 59.018 -0.275 0.000 1.339 152 C CB 0.372 27.990 27.740 -0.203 0.000 1.668 152 C HN 0.496 nan 8.230 nan 0.000 0.462 153 I N 1.409 121.891 120.570 -0.147 0.000 2.465 153 I HA 0.613 4.783 4.170 0.001 0.000 0.291 153 I C -0.323 175.828 176.117 0.058 0.000 1.014 153 I CA -0.623 60.653 61.300 -0.040 0.000 1.093 153 I CB 1.813 39.827 38.000 0.023 0.000 1.267 153 I HN 0.711 nan 8.210 nan 0.000 0.431 154 V N 7.182 127.169 119.914 0.121 0.000 2.483 154 V HA 0.611 4.731 4.120 0.001 0.000 0.295 154 V C -0.787 175.354 176.094 0.078 0.000 1.035 154 V CA -0.213 62.172 62.300 0.142 0.000 0.896 154 V CB 1.527 33.484 31.823 0.225 0.000 0.986 154 V HN 0.793 nan 8.190 nan 0.000 0.447 155 K N 7.022 127.448 120.400 0.043 0.000 2.498 155 K HA 0.601 4.922 4.320 0.001 0.000 0.254 155 K C -3.000 173.591 176.600 -0.015 0.000 0.933 155 K CA -1.922 54.371 56.287 0.009 0.000 0.806 155 K CB 2.024 34.547 32.500 0.037 0.000 1.301 155 K HN 0.334 nan 8.250 nan 0.000 0.432 156 P HA -0.072 nan 4.420 nan 0.000 0.271 156 P C 1.074 178.376 177.300 0.002 0.000 1.218 156 P CA -0.509 62.546 63.100 -0.075 0.000 0.780 156 P CB 0.704 32.325 31.700 -0.132 0.000 0.901 157 V N -0.016 119.924 119.914 0.043 0.000 2.759 157 V HA -0.039 4.082 4.120 0.001 0.000 0.256 157 V C 0.867 176.983 176.094 0.038 0.000 1.080 157 V CA 1.516 63.868 62.300 0.087 0.000 1.101 157 V CB -1.089 30.807 31.823 0.122 0.000 0.698 157 V HN 0.342 nan 8.190 nan 0.000 0.477 158 M N 2.509 122.110 119.600 0.001 0.000 2.027 158 M HA 0.633 5.113 4.480 0.001 0.000 0.329 158 M C -0.442 175.843 176.300 -0.025 0.000 0.971 158 M CA 0.175 55.469 55.300 -0.011 0.000 0.933 158 M CB 1.254 33.843 32.600 -0.018 0.000 1.392 158 M HN 0.591 nan 8.290 nan 0.000 0.394 159 S N 1.238 116.929 115.700 -0.015 0.000 2.636 159 S HA 0.872 5.342 4.470 0.001 0.000 0.266 159 S C -0.795 173.800 174.600 -0.008 0.000 1.147 159 S CA -0.705 57.481 58.200 -0.024 0.000 0.815 159 S CB 2.088 65.264 63.200 -0.041 0.000 1.119 159 S HN 0.705 nan 8.310 nan 0.000 0.470 160 S N -0.619 115.077 115.700 -0.008 0.000 2.611 160 S HA 0.763 5.234 4.470 0.001 0.000 0.268 160 S C -0.330 174.278 174.600 0.013 0.000 1.156 160 S CA -0.231 57.970 58.200 0.001 0.000 0.817 160 S CB 0.662 63.855 63.200 -0.011 0.000 1.122 160 S HN 2.043 nan 8.310 nan 0.000 0.466 161 S N 0.449 116.164 115.700 0.025 0.000 3.550 161 S HA -0.054 4.417 4.470 0.001 0.000 0.372 161 S C 1.255 175.895 174.600 0.066 0.000 0.966 161 S CA 1.201 59.430 58.200 0.048 0.000 1.229 161 S CB -1.849 61.375 63.200 0.040 0.000 0.917 161 S HN 2.525 nan 8.310 nan 0.000 0.496 162 G N 0.737 109.585 108.800 0.079 0.000 2.402 162 G HA2 -0.353 3.607 3.960 0.001 0.000 0.300 162 G HA3 -0.353 3.607 3.960 0.001 0.000 0.300 162 G C -0.027 174.925 174.900 0.087 0.000 0.987 162 G CA 1.034 46.193 45.100 0.098 0.000 0.881 162 G HN 0.726 nan 8.290 nan 0.000 0.512 163 K N -0.105 120.313 120.400 0.029 0.000 2.378 163 K HA 0.437 4.757 4.320 0.001 0.000 0.288 163 K C 1.399 177.880 176.600 -0.199 0.000 1.057 163 K CA 0.491 56.759 56.287 -0.033 0.000 0.971 163 K CB 0.692 33.162 32.500 -0.051 0.000 0.975 163 K HN 1.053 nan 8.250 nan 0.000 0.475 164 G N 2.542 111.042 108.800 -0.500 0.000 2.153 164 G HA2 -0.300 3.660 3.960 0.001 0.000 0.252 164 G HA3 -0.300 3.660 3.960 0.001 0.000 0.252 164 G C -0.202 174.451 174.900 -0.412 0.000 0.994 164 G CA -0.052 44.326 45.100 -1.204 0.000 0.698 164 G HN 0.611 nan 8.290 nan 0.000 0.521 165 Q N 0.016 119.843 119.800 0.046 0.000 2.222 165 Q HA 0.636 4.977 4.340 0.001 0.000 0.252 165 Q C -0.476 175.715 176.000 0.318 0.000 0.926 165 Q CA -0.125 55.774 55.803 0.159 0.000 0.899 165 Q CB 1.626 30.455 28.738 0.151 0.000 1.250 165 Q HN 0.233 nan 8.270 nan 0.000 0.441 166 T N 1.545 116.258 114.554 0.264 0.000 2.879 166 T HA 0.299 4.649 4.350 0.001 0.000 0.290 166 T C -1.225 173.630 174.700 0.259 0.000 0.993 166 T CA -0.555 61.711 62.100 0.277 0.000 0.975 166 T CB 0.540 69.573 68.868 0.276 0.000 0.981 166 T HN 0.398 nan 8.240 nan 0.000 0.439 167 F N 4.663 124.696 119.950 0.138 0.000 2.405 167 F HA 0.513 5.040 4.527 0.001 0.000 0.358 167 F C -0.322 175.559 175.800 0.136 0.000 1.151 167 F CA -1.265 56.809 58.000 0.123 0.000 1.161 167 F CB -0.165 38.889 39.000 0.092 0.000 1.245 167 F HN 0.450 nan 8.300 nan 0.000 0.545 168 I N 7.516 128.075 120.570 -0.018 0.000 2.352 168 I HA 0.261 4.432 4.170 0.001 0.000 0.290 168 I C 0.802 177.003 176.117 0.140 0.000 1.036 168 I CA -0.033 61.346 61.300 0.133 0.000 1.336 168 I CB 1.152 39.280 38.000 0.214 0.000 1.407 168 I HN 0.614 nan 8.210 nan 0.000 0.497 169 R N 3.319 123.938 120.500 0.198 0.000 2.254 169 R HA 0.188 4.528 4.340 0.001 0.000 0.193 169 R C 0.307 176.514 176.300 -0.155 0.000 0.929 169 R CA 0.177 56.362 56.100 0.142 0.000 1.038 169 R CB 0.306 30.707 30.300 0.168 0.000 1.009 169 R HN 0.774 nan 8.270 nan 0.000 0.512 170 S N -1.867 113.669 115.700 -0.274 0.000 2.611 170 S HA 0.492 4.962 4.470 0.001 0.000 0.268 170 S C 0.377 174.767 174.600 -0.351 0.000 1.156 170 S CA -0.421 57.333 58.200 -0.743 0.000 0.817 170 S CB 1.323 64.272 63.200 -0.418 0.000 1.122 170 S HN -0.029 nan 8.310 nan 0.000 0.466 171 A N 0.686 123.283 122.820 -0.372 0.000 2.024 171 A HA -0.024 4.297 4.320 0.001 0.000 0.220 171 A C 1.801 179.393 177.584 0.013 0.000 1.164 171 A CA 1.932 53.957 52.037 -0.020 0.000 0.643 171 A CB -1.213 17.781 19.000 -0.010 0.000 0.806 171 A HN 0.905 nan 8.150 nan 0.000 0.451 172 E N -0.235 119.949 120.200 -0.028 0.000 2.070 172 E HA -0.265 4.085 4.350 0.001 0.000 0.197 172 E C 2.089 178.727 176.600 0.065 0.000 1.004 172 E CA 1.713 58.121 56.400 0.014 0.000 0.805 172 E CB -0.215 29.484 29.700 -0.001 0.000 0.744 172 E HN 0.797 nan 8.360 nan 0.000 0.451 173 Q N 0.295 120.146 119.800 0.085 0.000 2.437 173 Q HA -0.083 4.258 4.340 0.001 0.000 0.210 173 Q C 2.117 178.250 176.000 0.221 0.000 0.972 173 Q CA 0.357 56.246 55.803 0.144 0.000 0.903 173 Q CB -0.076 28.757 28.738 0.158 0.000 0.967 173 Q HN 0.326 nan 8.270 nan 0.000 0.486 174 L N 0.436 121.790 121.223 0.219 0.000 2.021 174 L HA -0.312 4.029 4.340 0.001 0.000 0.215 174 L C 2.550 179.675 176.870 0.425 0.000 1.074 174 L CA 1.442 56.463 54.840 0.302 0.000 0.760 174 L CB -0.810 41.328 42.059 0.132 0.000 0.889 174 L HN 0.291 nan 8.230 nan 0.000 0.433 175 A N -0.723 122.264 122.820 0.278 0.000 1.858 175 A HA -0.270 4.051 4.320 0.001 0.000 0.216 175 A C 2.231 179.995 177.584 0.299 0.000 1.190 175 A CA 1.849 54.057 52.037 0.285 0.000 0.617 175 A CB -0.591 18.518 19.000 0.180 0.000 0.827 175 A HN 0.386 nan 8.150 nan 0.000 0.443 176 Q N -0.184 119.750 119.800 0.224 0.000 2.119 176 Q HA -0.003 4.337 4.340 0.001 0.000 0.201 176 Q C 2.082 178.216 176.000 0.223 0.000 0.972 176 Q CA 1.939 57.852 55.803 0.184 0.000 0.847 176 Q CB -0.751 28.056 28.738 0.116 0.000 0.903 176 Q HN 0.560 nan 8.270 nan 0.000 0.433 177 A N 0.380 123.368 122.820 0.281 0.000 1.883 177 A HA -0.215 4.106 4.320 0.001 0.000 0.217 177 A C 2.026 179.714 177.584 0.174 0.000 1.186 177 A CA 1.572 53.785 52.037 0.292 0.000 0.624 177 A CB -1.517 17.732 19.000 0.414 0.000 0.822 177 A HN 0.775 nan 8.150 nan 0.000 0.444 178 W N 0.904 122.194 121.300 -0.018 0.000 2.355 178 W HA -0.189 4.472 4.660 0.001 0.000 0.309 178 W C 2.105 178.557 176.519 -0.113 0.000 1.206 178 W CA 2.200 59.363 57.345 -0.302 0.000 1.284 178 W CB -0.258 29.125 29.460 -0.127 0.000 1.145 178 W HN 0.403 nan 8.180 nan 0.000 0.502 179 K N -0.014 120.399 120.400 0.021 0.000 1.991 179 K HA -0.318 4.003 4.320 0.001 0.000 0.212 179 K C 2.258 178.798 176.600 -0.100 0.000 1.049 179 K CA 2.001 58.246 56.287 -0.071 0.000 0.932 179 K CB -1.382 31.174 32.500 0.093 0.000 0.717 179 K HN 0.220 nan 8.250 nan 0.000 0.441 180 Y N 0.678 120.911 120.300 -0.112 0.000 2.241 180 Y HA -0.314 4.237 4.550 0.001 0.000 0.286 180 Y C 1.973 177.769 175.900 -0.175 0.000 1.166 180 Y CA 1.429 59.468 58.100 -0.102 0.000 1.203 180 Y CB -0.084 38.355 38.460 -0.035 0.000 0.977 180 Y HN 0.274 nan 8.280 nan 0.000 0.529 181 A N -0.163 122.470 122.820 -0.311 0.000 1.969 181 A HA -0.186 4.134 4.320 0.001 0.000 0.218 181 A C 1.973 179.240 177.584 -0.529 0.000 1.169 181 A CA 1.443 53.202 52.037 -0.463 0.000 0.635 181 A CB -0.442 18.293 19.000 -0.441 0.000 0.810 181 A HN 0.525 nan 8.150 nan 0.000 0.445 182 Q N -0.155 119.275 119.800 -0.617 0.000 2.291 182 Q HA -0.152 4.189 4.340 0.001 0.000 0.205 182 Q C 1.907 177.716 176.000 -0.317 0.000 0.970 182 Q CA 1.328 56.810 55.803 -0.535 0.000 0.876 182 Q CB -0.346 28.021 28.738 -0.619 0.000 0.935 182 Q HN 0.831 nan 8.270 nan 0.000 0.455 183 Q N -0.095 119.533 119.800 -0.287 0.000 2.123 183 Q HA 0.019 4.359 4.340 0.001 0.000 0.199 183 Q C 1.061 176.928 176.000 -0.222 0.000 0.966 183 Q CA 0.914 56.597 55.803 -0.201 0.000 0.845 183 Q CB -0.000 28.667 28.738 -0.117 0.000 0.907 183 Q HN 0.269 nan 8.270 nan 0.000 0.439 191 R N 0.374 120.899 120.500 0.042 0.000 2.640 191 R HA 0.418 4.758 4.340 0.001 0.000 0.270 191 R C 0.204 176.563 176.300 0.098 0.000 1.024 191 R CA 0.537 56.704 56.100 0.112 0.000 1.085 191 R CB 0.552 30.919 30.300 0.112 0.000 0.963 191 R HN 0.839 nan 8.270 nan 0.000 0.426 192 V N 2.476 122.502 119.914 0.187 0.000 3.074 192 V HA 0.635 4.756 4.120 0.001 0.000 0.314 192 V C -0.481 175.768 176.094 0.257 0.000 1.117 192 V CA -1.083 61.309 62.300 0.154 0.000 1.014 192 V CB 1.887 33.741 31.823 0.051 0.000 1.057 192 V HN 0.798 nan 8.190 nan 0.000 0.438 193 I N 1.875 122.526 120.570 0.134 0.000 2.474 193 I HA 0.690 4.861 4.170 0.001 0.000 0.294 193 I C -1.214 174.894 176.117 -0.015 0.000 1.005 193 I CA -0.916 60.343 61.300 -0.069 0.000 1.113 193 I CB 1.990 39.892 38.000 -0.164 0.000 1.289 193 I HN 0.608 nan 8.210 nan 0.000 0.436 194 V N 7.153 127.031 119.914 -0.059 0.000 2.378 194 V HA 0.397 4.518 4.120 0.001 0.000 0.288 194 V C -0.452 175.626 176.094 -0.025 0.000 1.016 194 V CA -0.555 61.762 62.300 0.028 0.000 0.840 194 V CB 1.460 33.329 31.823 0.077 0.000 0.994 194 V HN 0.713 nan 8.190 nan 0.000 0.431 195 E N 2.676 122.876 120.200 -0.001 0.000 2.207 195 E HA 0.607 4.958 4.350 0.001 0.000 0.270 195 E C 0.361 176.956 176.600 -0.008 0.000 0.927 195 E CA -0.718 55.695 56.400 0.022 0.000 0.799 195 E CB 2.073 31.814 29.700 0.068 0.000 1.172 195 E HN 0.776 nan 8.360 nan 0.000 0.404 196 G N 0.726 109.530 108.800 0.006 0.000 2.441 196 G HA2 0.202 4.162 3.960 0.001 0.000 0.243 196 G HA3 0.202 4.162 3.960 0.001 0.000 0.243 196 G C -0.105 174.796 174.900 0.002 0.000 1.281 196 G CA -0.494 44.594 45.100 -0.020 0.000 0.854 196 G HN 0.279 nan 8.290 nan 0.000 0.560 197 V N 2.602 122.492 119.914 -0.040 0.000 2.439 197 V HA 0.068 4.188 4.120 0.001 0.000 0.271 197 V C 0.485 176.591 176.094 0.020 0.000 1.040 197 V CA -0.267 62.025 62.300 -0.013 0.000 1.002 197 V CB 1.045 32.845 31.823 -0.039 0.000 1.000 197 V HN 0.454 nan 8.190 nan 0.000 0.477 198 V N 6.338 126.270 119.914 0.029 0.000 2.461 198 V HA 0.264 4.385 4.120 0.001 0.000 0.275 198 V C 0.491 176.537 176.094 -0.080 0.000 1.047 198 V CA -0.624 61.692 62.300 0.028 0.000 0.955 198 V CB 1.315 33.192 31.823 0.090 0.000 0.988 198 V HN 0.784 nan 8.190 nan 0.000 0.471 199 K N 6.514 126.861 120.400 -0.089 0.000 2.244 199 K HA 0.315 4.635 4.320 0.001 0.000 0.263 199 K C -0.699 175.769 176.600 -0.221 0.000 1.103 199 K CA -0.354 55.784 56.287 -0.248 0.000 0.966 199 K CB 0.198 32.592 32.500 -0.177 0.000 1.429 199 K HN 0.581 nan 8.250 nan 0.000 0.434 200 F N 0.648 120.494 119.950 -0.173 0.000 2.380 200 F HA 0.366 4.893 4.527 0.001 0.000 0.321 200 F C 0.936 176.674 175.800 -0.104 0.000 1.103 200 F CA -0.980 56.927 58.000 -0.155 0.000 1.067 200 F CB 0.443 39.324 39.000 -0.198 0.000 1.265 200 F HN 0.250 nan 8.300 nan 0.000 0.517 201 D N 0.516 120.978 120.400 0.103 0.000 2.123 201 D HA 0.022 4.663 4.640 0.001 0.000 0.200 201 D C -0.049 176.489 176.300 0.396 0.000 0.976 201 D CA 1.873 55.953 54.000 0.134 0.000 0.831 201 D CB -0.040 40.821 40.800 0.101 0.000 0.974 201 D HN 0.481 nan 8.370 nan 0.000 0.469 202 F N -0.778 119.449 119.950 0.462 0.000 2.741 202 F HA 0.427 4.954 4.527 0.001 0.000 0.311 202 F C -1.253 174.663 175.800 0.194 0.000 1.149 202 F CA -1.404 56.850 58.000 0.423 0.000 0.930 202 F CB 1.081 40.238 39.000 0.262 0.000 1.312 202 F HN -0.269 nan 8.300 nan 0.000 0.450 203 E N 2.108 122.377 120.200 0.116 0.000 2.244 203 E HA 0.805 5.155 4.350 0.001 0.000 0.266 203 E C -1.165 175.347 176.600 -0.147 0.000 0.914 203 E CA -0.987 55.283 56.400 -0.218 0.000 0.794 203 E CB 3.148 32.596 29.700 -0.420 0.000 1.210 203 E HN 0.869 nan 8.360 nan 0.000 0.414 204 I N -2.011 118.511 120.570 -0.081 0.000 3.145 204 I HA 0.604 4.774 4.170 0.001 0.000 0.313 204 I C -0.847 175.286 176.117 0.028 0.000 1.122 204 I CA -1.017 60.283 61.300 -0.000 0.000 0.987 204 I CB 2.636 40.668 38.000 0.053 0.000 1.236 204 I HN 0.356 nan 8.210 nan 0.000 0.453 205 T N 3.820 118.355 114.554 -0.033 0.000 2.815 205 T HA 0.490 4.840 4.350 0.001 0.000 0.289 205 T C -0.821 173.792 174.700 -0.145 0.000 1.000 205 T CA -0.193 61.775 62.100 -0.219 0.000 0.958 205 T CB 1.208 69.788 68.868 -0.480 0.000 0.944 205 T HN 0.491 nan 8.240 nan 0.000 0.442 206 L N 5.646 126.809 121.223 -0.099 0.000 2.272 206 L HA 0.506 4.847 4.340 0.001 0.000 0.284 206 L C -0.757 176.119 176.870 0.011 0.000 1.045 206 L CA -0.528 54.302 54.840 -0.017 0.000 0.842 206 L CB 0.041 42.111 42.059 0.018 0.000 1.224 206 L HN 0.577 nan 8.230 nan 0.000 0.430 207 L N 5.244 126.465 121.223 -0.004 0.000 2.407 207 L HA 0.314 4.654 4.340 0.001 0.000 0.282 207 L C 0.225 177.138 176.870 0.072 0.000 1.110 207 L CA 0.164 55.003 54.840 -0.000 0.000 0.863 207 L CB -0.053 41.966 42.059 -0.067 0.000 1.207 207 L HN 0.566 nan 8.230 nan 0.000 0.454 208 T N 2.805 117.422 114.554 0.105 0.000 2.758 208 T HA 0.474 4.825 4.350 0.001 0.000 0.285 208 T C 0.001 174.766 174.700 0.110 0.000 0.981 208 T CA -0.494 61.650 62.100 0.074 0.000 0.965 208 T CB 1.700 70.620 68.868 0.087 0.000 0.927 208 T HN 0.175 nan 8.240 nan 0.000 0.448 209 V N 3.032 122.954 119.914 0.013 0.000 2.347 209 V HA 0.479 4.600 4.120 0.001 0.000 0.280 209 V C 0.395 176.535 176.094 0.077 0.000 1.021 209 V CA -0.748 61.605 62.300 0.087 0.000 0.847 209 V CB 1.523 33.352 31.823 0.010 0.000 0.990 209 V HN 0.895 nan 8.190 nan 0.000 0.444 210 S N 3.995 119.808 115.700 0.190 0.000 2.410 210 S HA 0.797 5.267 4.470 0.001 0.000 0.304 210 S C -0.004 174.662 174.600 0.111 0.000 1.095 210 S CA 0.092 58.392 58.200 0.166 0.000 1.089 210 S CB 0.452 63.815 63.200 0.272 0.000 0.968 210 S HN 1.100 nan 8.310 nan 0.000 0.480 211 A N 3.731 126.482 122.820 -0.114 0.000 2.486 211 A HA 0.680 5.000 4.320 0.001 0.000 0.289 211 A C 0.964 178.080 177.584 -0.780 0.000 1.176 211 A CA -0.546 51.177 52.037 -0.524 0.000 0.757 211 A CB 0.531 19.367 19.000 -0.272 0.000 1.337 211 A HN 0.902 nan 8.150 nan 0.000 0.423 212 V N 0.501 119.840 119.914 -0.958 0.000 2.568 212 V HA -0.139 3.982 4.120 0.001 0.000 0.253 212 V C 1.225 177.212 176.094 -0.179 0.000 1.072 212 V CA 2.909 64.882 62.300 -0.545 0.000 1.084 212 V CB -0.651 31.000 31.823 -0.286 0.000 0.676 212 V HN 0.919 nan 8.190 nan 0.000 0.469 213 D N -1.415 118.912 120.400 -0.122 0.000 2.395 213 D HA 0.402 5.043 4.640 0.001 0.000 0.226 213 D C 0.713 177.012 176.300 -0.000 0.000 1.146 213 D CA 0.766 54.761 54.000 -0.008 0.000 0.830 213 D CB 0.133 40.959 40.800 0.044 0.000 0.958 213 D HN 0.668 nan 8.370 nan 0.000 0.501 214 G N -0.875 107.892 108.800 -0.055 0.000 2.466 214 G HA2 -0.066 3.894 3.960 0.001 0.000 0.316 214 G HA3 -0.066 3.894 3.960 0.001 0.000 0.316 214 G C -1.300 173.494 174.900 -0.178 0.000 1.270 214 G CA -0.441 44.576 45.100 -0.139 0.000 0.982 214 G HN 0.261 nan 8.290 nan 0.000 0.506 215 V N 2.331 122.045 119.914 -0.334 0.000 2.370 215 V HA 0.585 4.706 4.120 0.001 0.000 0.283 215 V C 0.079 175.714 176.094 -0.765 0.000 1.023 215 V CA -0.584 61.467 62.300 -0.415 0.000 0.857 215 V CB 1.178 32.770 31.823 -0.383 0.000 0.985 215 V HN 0.728 nan 8.190 nan 0.000 0.443 216 H N 4.136 122.871 119.070 -0.557 0.000 2.621 216 H HA 0.565 5.122 4.556 0.001 0.000 0.360 216 H C -1.331 173.593 175.328 -0.673 0.000 1.163 216 H CA -0.421 55.324 56.048 -0.506 0.000 1.194 216 H CB 2.211 31.830 29.762 -0.237 0.000 1.649 216 H HN 0.475 nan 8.280 nan 0.000 0.532 217 F N 0.406 120.403 119.950 0.079 0.000 2.495 217 F HA 0.274 4.802 4.527 0.001 0.000 0.327 217 F C 0.362 176.173 175.800 0.018 0.000 1.103 217 F CA -0.698 57.321 58.000 0.032 0.000 0.949 217 F CB 1.161 40.162 39.000 0.002 0.000 1.142 217 F HN 0.350 nan 8.300 nan 0.000 0.457 218 C N 1.893 121.285 119.300 0.152 0.000 2.500 218 C HA 0.691 5.151 4.460 0.001 0.000 0.367 218 C C 0.891 175.929 174.990 0.080 0.000 1.283 218 C CA -0.783 58.276 59.018 0.069 0.000 2.456 218 C CB 0.503 28.247 27.740 0.006 0.000 2.457 218 C HN 0.943 nan 8.230 nan 0.000 0.632 219 A N 3.345 126.190 122.820 0.041 0.000 2.483 219 A HA 0.410 4.731 4.320 0.001 0.000 0.238 219 A C -2.167 175.430 177.584 0.022 0.000 1.070 219 A CA -0.505 51.554 52.037 0.036 0.000 0.770 219 A CB -0.607 18.409 19.000 0.028 0.000 1.008 219 A HN 0.734 nan 8.150 nan 0.000 0.497 220 P HA 0.182 nan 4.420 nan 0.000 0.265 220 P C -0.730 176.556 177.300 -0.024 0.000 1.193 220 P CA 0.134 63.240 63.100 0.010 0.000 0.765 220 P CB 0.446 32.171 31.700 0.043 0.000 0.823 221 V N 3.757 123.626 119.914 -0.076 0.000 2.370 221 V HA 0.524 4.645 4.120 0.001 0.000 0.283 221 V C 0.986 176.919 176.094 -0.269 0.000 1.023 221 V CA -0.283 61.912 62.300 -0.175 0.000 0.857 221 V CB 1.321 33.035 31.823 -0.182 0.000 0.985 221 V HN 0.722 nan 8.190 nan 0.000 0.443 222 G N 3.350 111.757 108.800 -0.655 0.000 2.451 222 G HA2 0.682 4.642 3.960 0.001 0.000 0.303 222 G HA3 0.682 4.642 3.960 0.001 0.000 0.303 222 G C -0.811 173.221 174.900 -1.447 0.000 1.166 222 G CA -0.282 44.280 45.100 -0.896 0.000 0.884 222 G HN 1.062 nan 8.290 nan 0.000 0.514 223 H N -1.803 116.688 119.070 -0.965 0.000 3.042 223 H HA 0.688 5.245 4.556 0.001 0.000 0.346 223 H C -0.929 174.406 175.328 0.012 0.000 1.294 223 H CA -1.123 54.554 56.048 -0.618 0.000 1.141 223 H CB 1.605 31.225 29.762 -0.236 0.000 1.872 223 H HN 0.534 nan 8.280 nan 0.000 0.541 224 R N 1.943 122.666 120.500 0.372 0.000 2.393 224 R HA 0.264 4.605 4.340 0.001 0.000 0.315 224 R C -1.123 175.405 176.300 0.380 0.000 0.952 224 R CA -0.861 55.488 56.100 0.415 0.000 0.842 224 R CB 1.267 31.857 30.300 0.484 0.000 1.163 224 R HN 0.680 nan 8.270 nan 0.000 0.450 225 Q N 2.372 122.368 119.800 0.326 0.000 2.245 225 Q HA 0.274 4.614 4.340 0.001 0.000 0.256 225 Q C -0.933 175.185 176.000 0.197 0.000 0.942 225 Q CA -0.226 55.750 55.803 0.288 0.000 0.896 225 Q CB 2.342 31.261 28.738 0.302 0.000 1.272 225 Q HN 0.611 nan 8.270 nan 0.000 0.442 226 E N 2.023 122.317 120.200 0.158 0.000 2.334 226 E HA 0.113 4.464 4.350 0.001 0.000 0.280 226 E C -1.282 175.375 176.600 0.095 0.000 0.899 226 E CA -0.256 56.210 56.400 0.110 0.000 0.813 226 E CB 0.674 30.425 29.700 0.085 0.000 1.318 226 E HN 0.523 nan 8.360 nan 0.000 0.399 227 D N 3.380 123.836 120.400 0.094 0.000 2.723 227 D HA -0.214 4.427 4.640 0.001 0.000 0.236 227 D C 0.772 177.135 176.300 0.106 0.000 1.138 227 D CA 1.633 55.688 54.000 0.092 0.000 0.676 227 D CB -1.488 39.351 40.800 0.065 0.000 1.069 227 D HN 0.999 nan 8.370 nan 0.000 0.430 228 G N -0.878 107.998 108.800 0.127 0.000 2.253 228 G HA2 -0.283 3.678 3.960 0.001 0.000 0.251 228 G HA3 -0.283 3.678 3.960 0.001 0.000 0.251 228 G C -0.123 174.848 174.900 0.119 0.000 0.998 228 G CA 0.454 45.628 45.100 0.123 0.000 0.621 228 G HN 0.504 nan 8.290 nan 0.000 0.524 229 D N -0.226 120.243 120.400 0.115 0.000 2.248 229 D HA 0.505 5.146 4.640 0.001 0.000 0.246 229 D C 0.051 176.446 176.300 0.158 0.000 1.027 229 D CA -0.448 53.620 54.000 0.113 0.000 0.853 229 D CB 1.367 42.198 40.800 0.051 0.000 1.243 229 D HN 0.346 nan 8.370 nan 0.000 0.462 230 Y N 1.457 121.811 120.300 0.091 0.000 2.359 230 Y HA 0.267 4.817 4.550 0.001 0.000 0.330 230 Y C 0.696 176.670 175.900 0.122 0.000 1.143 230 Y CA -0.142 58.032 58.100 0.123 0.000 1.318 230 Y CB 0.884 39.385 38.460 0.070 0.000 1.234 230 Y HN 0.152 nan 8.280 nan 0.000 0.522 231 R N 2.621 123.068 120.500 -0.089 0.000 2.140 231 R HA 0.269 4.609 4.340 0.001 0.000 0.200 231 R C -0.491 175.750 176.300 -0.098 0.000 1.069 231 R CA 0.347 56.348 56.100 -0.165 0.000 1.088 231 R CB -0.131 30.184 30.300 0.026 0.000 1.012 231 R HN 0.825 nan 8.270 nan 0.000 0.500 232 E N -0.214 120.138 120.200 0.254 0.000 2.393 232 E HA 0.436 4.786 4.350 0.001 0.000 0.273 232 E C -1.188 175.782 176.600 0.617 0.000 0.918 232 E CA -0.570 56.089 56.400 0.431 0.000 0.773 232 E CB 2.451 32.435 29.700 0.472 0.000 1.275 232 E HN 0.085 nan 8.360 nan 0.000 0.451 233 S N -0.083 115.935 115.700 0.530 0.000 2.579 233 S HA 0.865 5.336 4.470 0.001 0.000 0.272 233 S C -1.710 173.039 174.600 0.248 0.000 1.141 233 S CA -1.102 57.154 58.200 0.092 0.000 0.843 233 S CB 0.934 64.089 63.200 -0.074 0.000 1.122 233 S HN 0.660 nan 8.310 nan 0.000 0.468 234 W N 0.057 121.434 121.300 0.129 0.000 3.074 234 W HA 0.818 5.479 4.660 0.001 0.000 0.332 234 W C -1.474 175.081 176.519 0.059 0.000 1.253 234 W CA -0.743 56.655 57.345 0.088 0.000 1.180 234 W CB 1.007 30.509 29.460 0.070 0.000 1.445 234 W HN 0.938 nan 8.180 nan 0.000 0.573 235 Q N 1.720 121.678 119.800 0.265 0.000 2.386 235 Q HA 0.442 4.782 4.340 0.001 0.000 0.274 235 Q C -2.891 173.206 176.000 0.161 0.000 1.011 235 Q CA -1.922 53.968 55.803 0.146 0.000 0.867 235 Q CB 3.499 32.273 28.738 0.060 0.000 1.409 235 Q HN 0.237 nan 8.270 nan 0.000 0.395 236 P HA 0.124 nan 4.420 nan 0.000 0.281 236 P C -1.429 175.973 177.300 0.169 0.000 1.249 236 P CA -0.406 62.759 63.100 0.108 0.000 0.810 236 P CB 0.903 32.646 31.700 0.072 0.000 1.008 237 Q N 1.760 121.637 119.800 0.128 0.000 2.274 237 Q HA 0.138 4.478 4.340 0.001 0.000 0.256 237 Q C -0.364 175.649 176.000 0.020 0.000 0.927 237 Q CA -0.014 55.872 55.803 0.139 0.000 0.939 237 Q CB 0.423 29.196 28.738 0.058 0.000 1.201 237 Q HN 0.256 nan 8.270 nan 0.000 0.426 238 Q N 3.787 123.559 119.800 -0.047 0.000 2.337 238 Q HA 0.299 4.640 4.340 0.001 0.000 0.270 238 Q C -0.520 175.470 176.000 -0.017 0.000 1.002 238 Q CA 0.631 56.413 55.803 -0.035 0.000 0.888 238 Q CB 0.787 29.495 28.738 -0.050 0.000 1.222 238 Q HN 0.734 nan 8.270 nan 0.000 0.400 239 M N 0.312 119.977 119.600 0.108 0.000 2.520 239 M HA 0.218 4.699 4.480 0.001 0.000 0.280 239 M C -0.218 176.165 176.300 0.137 0.000 1.232 239 M CA -0.820 54.620 55.300 0.234 0.000 0.892 239 M CB 2.206 34.961 32.600 0.258 0.000 1.728 239 M HN 0.632 nan 8.290 nan 0.000 0.475 240 S N 0.412 116.194 115.700 0.135 0.000 2.589 240 S HA 0.289 4.760 4.470 0.001 0.000 0.265 240 S C -2.084 172.547 174.600 0.051 0.000 1.342 240 S CA -0.767 57.480 58.200 0.079 0.000 1.005 240 S CB 0.038 63.279 63.200 0.069 0.000 0.909 240 S HN 0.515 nan 8.310 nan 0.000 0.555 241 P HA -0.087 nan 4.420 nan 0.000 0.215 241 P C 1.648 178.948 177.300 -0.000 0.000 1.153 241 P CA 0.468 63.576 63.100 0.012 0.000 0.853 241 P CB -0.098 31.608 31.700 0.010 0.000 0.788 242 L N -0.153 121.074 121.223 0.007 0.000 2.046 242 L HA -0.050 4.291 4.340 0.001 0.000 0.208 242 L C 2.299 179.165 176.870 -0.007 0.000 1.077 242 L CA 2.005 56.844 54.840 -0.002 0.000 0.747 242 L CB -1.648 40.415 42.059 0.006 0.000 0.896 242 L HN -0.108 nan 8.230 nan 0.000 0.432 243 A N -0.828 121.997 122.820 0.009 0.000 1.898 243 A HA -0.182 4.138 4.320 0.001 0.000 0.216 243 A C 2.241 179.816 177.584 -0.014 0.000 1.181 243 A CA 1.779 53.819 52.037 0.005 0.000 0.620 243 A CB -0.967 18.055 19.000 0.037 0.000 0.819 243 A HN 0.459 nan 8.150 nan 0.000 0.442 244 L N 0.254 121.470 121.223 -0.010 0.000 2.017 244 L HA -0.174 4.166 4.340 0.001 0.000 0.208 244 L C 2.361 179.160 176.870 -0.119 0.000 1.073 244 L CA 2.716 57.525 54.840 -0.053 0.000 0.745 244 L CB -0.581 41.456 42.059 -0.036 0.000 0.894 244 L HN 0.629 nan 8.230 nan 0.000 0.432 245 E N -0.491 119.653 120.200 -0.094 0.000 2.058 245 E HA -0.282 4.069 4.350 0.001 0.000 0.194 245 E C 2.304 178.830 176.600 -0.124 0.000 0.997 245 E CA 1.369 57.697 56.400 -0.119 0.000 0.801 245 E CB -0.106 29.552 29.700 -0.070 0.000 0.746 245 E HN 0.515 nan 8.360 nan 0.000 0.450 246 R N 0.020 120.472 120.500 -0.079 0.000 2.096 246 R HA -0.095 4.246 4.340 0.001 0.000 0.235 246 R C 2.459 178.711 176.300 -0.080 0.000 1.127 246 R CA 1.131 57.193 56.100 -0.063 0.000 0.968 246 R CB -0.306 29.973 30.300 -0.035 0.000 0.861 246 R HN 0.199 nan 8.270 nan 0.000 0.440 247 A N 1.082 123.845 122.820 -0.095 0.000 1.898 247 A HA -0.200 4.120 4.320 0.001 0.000 0.216 247 A C 2.014 179.491 177.584 -0.179 0.000 1.181 247 A CA 1.180 53.157 52.037 -0.101 0.000 0.620 247 A CB -0.305 18.644 19.000 -0.085 0.000 0.819 247 A HN 0.320 nan 8.150 nan 0.000 0.442 248 Q N -0.496 119.099 119.800 -0.342 0.000 2.172 248 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 248 Q C 1.880 177.712 176.000 -0.280 0.000 0.964 248 Q CA 1.448 56.848 55.803 -0.671 0.000 0.855 248 Q CB -0.151 27.848 28.738 -1.232 0.000 0.918 248 Q HN 0.783 nan 8.270 nan 0.000 0.444 249 E N 0.636 120.738 120.200 -0.163 0.000 2.110 249 E HA -0.166 4.185 4.350 0.001 0.000 0.193 249 E C 1.906 178.483 176.600 -0.039 0.000 0.988 249 E CA 0.860 57.223 56.400 -0.061 0.000 0.804 249 E CB -0.080 29.588 29.700 -0.053 0.000 0.745 249 E HN 0.356 nan 8.360 nan 0.000 0.458 250 I N 1.330 121.870 120.570 -0.050 0.000 2.202 250 I HA -0.260 3.910 4.170 0.001 0.000 0.242 250 I C 2.594 178.688 176.117 -0.038 0.000 1.091 250 I CA 1.014 62.286 61.300 -0.048 0.000 1.368 250 I CB -0.312 37.678 38.000 -0.016 0.000 1.058 250 I HN 0.081 nan 8.210 nan 0.000 0.410 251 A N 0.733 123.564 122.820 0.019 0.000 1.908 251 A HA -0.261 4.060 4.320 0.001 0.000 0.218 251 A C 2.446 180.067 177.584 0.062 0.000 1.181 251 A CA 1.878 53.960 52.037 0.076 0.000 0.627 251 A CB -0.698 18.412 19.000 0.183 0.000 0.818 251 A HN 0.386 nan 8.150 nan 0.000 0.445 252 R N -0.209 120.384 120.500 0.154 0.000 2.081 252 R HA -0.148 4.192 4.340 0.001 0.000 0.235 252 R C 2.135 178.405 176.300 -0.051 0.000 1.131 252 R CA 1.881 58.029 56.100 0.080 0.000 0.960 252 R CB -0.283 30.135 30.300 0.197 0.000 0.856 252 R HN 0.505 nan 8.270 nan 0.000 0.436 253 K N -0.187 120.178 120.400 -0.058 0.000 2.026 253 K HA -0.102 4.218 4.320 0.001 0.000 0.208 253 K C 2.017 178.524 176.600 -0.154 0.000 1.048 253 K CA 1.628 57.855 56.287 -0.099 0.000 0.929 253 K CB -0.056 32.382 32.500 -0.103 0.000 0.713 253 K HN 0.044 nan 8.250 nan 0.000 0.439 254 V N 1.055 120.851 119.914 -0.196 0.000 2.358 254 V HA -0.217 3.904 4.120 0.001 0.000 0.246 254 V C 2.270 178.200 176.094 -0.273 0.000 1.047 254 V CA 1.834 63.984 62.300 -0.249 0.000 1.035 254 V CB -0.152 31.492 31.823 -0.298 0.000 0.658 254 V HN 0.311 nan 8.190 nan 0.000 0.452 255 V N -1.397 118.287 119.914 -0.384 0.000 2.358 255 V HA -0.207 3.913 4.120 0.001 0.000 0.246 255 V C 2.155 177.991 176.094 -0.431 0.000 1.047 255 V CA 1.958 63.811 62.300 -0.745 0.000 1.035 255 V CB -0.751 30.404 31.823 -1.113 0.000 0.658 255 V HN 0.448 nan 8.190 nan 0.000 0.452 256 L N 0.649 121.729 121.223 -0.239 0.000 2.056 256 L HA -0.014 4.327 4.340 0.001 0.000 0.207 256 L C 3.107 179.924 176.870 -0.087 0.000 1.078 256 L CA 1.589 56.358 54.840 -0.118 0.000 0.749 256 L CB -0.997 41.015 42.059 -0.077 0.000 0.901 256 L HN 0.444 nan 8.230 nan 0.000 0.433 257 A N 0.390 123.146 122.820 -0.105 0.000 1.883 257 A HA -0.198 4.123 4.320 0.001 0.000 0.217 257 A C 2.252 179.810 177.584 -0.044 0.000 1.186 257 A CA 1.605 53.597 52.037 -0.075 0.000 0.624 257 A CB -0.768 18.173 19.000 -0.098 0.000 0.822 257 A HN 0.365 nan 8.150 nan 0.000 0.444 258 L N -1.297 119.900 121.223 -0.044 0.000 2.093 258 L HA 0.119 4.460 4.340 0.001 0.000 0.208 258 L C 1.414 178.342 176.870 0.097 0.000 1.085 258 L CA 0.601 55.474 54.840 0.055 0.000 0.755 258 L CB -1.050 41.110 42.059 0.169 0.000 0.904 258 L HN 0.703 nan 8.230 nan 0.000 0.435 259 G N -0.964 107.883 108.800 0.078 0.000 2.716 259 G HA2 0.249 4.210 3.960 0.001 0.000 0.686 259 G HA3 0.249 4.210 3.960 0.001 0.000 0.686 259 G C 0.050 175.064 174.900 0.190 0.000 1.337 259 G CA -0.458 44.698 45.100 0.092 0.000 0.829 259 G HN 0.804 nan 8.290 nan 0.000 0.599 260 G N -0.468 108.398 108.800 0.109 0.000 2.699 260 G HA2 0.324 4.284 3.960 0.001 0.000 0.686 260 G HA3 0.324 4.284 3.960 0.001 0.000 0.686 260 G C -0.499 174.574 174.900 0.289 0.000 1.301 260 G CA 0.087 45.232 45.100 0.076 0.000 0.816 260 G HN 1.845 nan 8.290 nan 0.000 0.595 261 Y N 0.549 120.958 120.300 0.182 0.000 2.310 261 Y HA 0.687 5.238 4.550 0.001 0.000 0.326 261 Y C 1.208 177.215 175.900 0.178 0.000 1.151 261 Y CA -0.199 58.012 58.100 0.185 0.000 1.195 261 Y CB 1.381 39.919 38.460 0.130 0.000 1.210 261 Y HN 1.775 nan 8.280 nan 0.000 0.483 262 G N 1.249 110.277 108.800 0.379 0.000 2.337 262 G HA2 0.269 4.230 3.960 0.001 0.000 0.298 262 G HA3 0.269 4.230 3.960 0.001 0.000 0.298 262 G C -2.406 172.707 174.900 0.355 0.000 1.335 262 G CA -1.181 44.089 45.100 0.282 0.000 0.875 262 G HN 0.652 nan 8.290 nan 0.000 0.579 263 L N -0.156 121.331 121.223 0.440 0.000 2.307 263 L HA 0.880 5.220 4.340 0.001 0.000 0.282 263 L C -1.088 175.769 176.870 -0.021 0.000 1.051 263 L CA -0.796 54.156 54.840 0.187 0.000 0.804 263 L CB 0.670 42.748 42.059 0.032 0.000 1.197 263 L HN 0.409 nan 8.230 nan 0.000 0.431 264 F N 2.110 122.060 119.950 -0.000 0.000 2.546 264 F HA 0.589 5.116 4.527 0.001 0.000 0.320 264 F C 0.761 176.535 175.800 -0.043 0.000 1.076 264 F CA -0.873 57.122 58.000 -0.009 0.000 0.928 264 F CB 2.015 41.035 39.000 0.032 0.000 1.189 264 F HN 0.456 nan 8.300 nan 0.000 0.465 265 G N 1.919 110.798 108.800 0.132 0.000 2.922 265 G HA2 0.485 4.445 3.960 0.001 0.000 0.335 265 G HA3 0.485 4.445 3.960 0.001 0.000 0.335 265 G C -1.083 173.784 174.900 -0.055 0.000 1.016 265 G CA -0.434 44.646 45.100 -0.033 0.000 1.306 265 G HN 0.434 nan 8.290 nan 0.000 0.465 266 V N 2.823 122.725 119.914 -0.020 0.000 2.405 266 V HA 0.123 4.244 4.120 0.001 0.000 0.264 266 V C 0.350 176.362 176.094 -0.137 0.000 1.048 266 V CA -0.348 61.958 62.300 0.010 0.000 0.966 266 V CB 0.430 32.310 31.823 0.096 0.000 1.015 266 V HN 0.661 nan 8.190 nan 0.000 0.477 267 E N 6.000 126.058 120.200 -0.236 0.000 2.194 267 E HA 0.600 4.951 4.350 0.001 0.000 0.284 267 E C -0.897 175.417 176.600 -0.477 0.000 1.035 267 E CA -0.301 55.893 56.400 -0.342 0.000 0.836 267 E CB 1.331 30.822 29.700 -0.349 0.000 1.070 267 E HN 0.534 nan 8.360 nan 0.000 0.401 268 L N 2.665 123.646 121.223 -0.403 0.000 2.371 268 L HA 0.538 4.878 4.340 0.001 0.000 0.262 268 L C -0.915 175.706 176.870 -0.414 0.000 1.006 268 L CA -1.068 53.517 54.840 -0.426 0.000 0.818 268 L CB 1.220 43.176 42.059 -0.172 0.000 1.354 268 L HN 0.399 nan 8.230 nan 0.000 0.415 269 F N 1.071 120.841 119.950 -0.300 0.000 2.443 269 F HA 0.625 5.153 4.527 0.001 0.000 0.335 269 F C 0.039 175.671 175.800 -0.279 0.000 1.104 269 F CA -1.183 56.545 58.000 -0.453 0.000 1.013 269 F CB 1.980 40.766 39.000 -0.356 0.000 1.136 269 F HN -0.084 nan 8.300 nan 0.000 0.470 270 V N 2.207 122.023 119.914 -0.162 0.000 2.448 270 V HA 0.357 4.478 4.120 0.001 0.000 0.295 270 V C -0.776 175.157 176.094 -0.269 0.000 1.025 270 V CA -0.705 61.400 62.300 -0.326 0.000 0.859 270 V CB 1.620 32.973 31.823 -0.783 0.000 0.988 270 V HN 0.872 nan 8.190 nan 0.000 0.431 271 C N 5.053 124.282 119.300 -0.117 0.000 2.492 271 C HA 0.724 5.184 4.460 0.001 0.000 0.284 271 C C 1.391 176.357 174.990 -0.040 0.000 1.082 271 C CA 0.095 59.084 59.018 -0.047 0.000 1.555 271 C CB -0.730 27.022 27.740 0.020 0.000 1.798 271 C HN 1.335 nan 8.230 nan 0.000 0.413 272 G N 3.457 112.231 108.800 -0.044 0.000 2.620 272 G HA2 -0.289 3.672 3.960 0.001 0.000 0.315 272 G HA3 -0.289 3.672 3.960 0.001 0.000 0.315 272 G C 0.599 175.508 174.900 0.015 0.000 1.179 272 G CA 1.008 46.120 45.100 0.019 0.000 0.971 272 G HN 0.504 nan 8.290 nan 0.000 0.544 273 D N 2.532 122.942 120.400 0.017 0.000 2.350 273 D HA 0.205 4.846 4.640 0.001 0.000 0.213 273 D C 0.955 177.256 176.300 0.002 0.000 1.031 273 D CA 0.668 54.677 54.000 0.015 0.000 0.861 273 D CB 0.252 41.063 40.800 0.018 0.000 0.926 273 D HN 0.668 nan 8.370 nan 0.000 0.520 274 E N 0.267 120.465 120.200 -0.003 0.000 2.266 274 E HA 0.444 4.794 4.350 0.001 0.000 0.277 274 E C -0.579 176.015 176.600 -0.009 0.000 1.018 274 E CA -0.553 55.848 56.400 0.002 0.000 0.840 274 E CB 2.533 32.243 29.700 0.017 0.000 1.082 274 E HN -0.241 nan 8.360 nan 0.000 0.395 275 V N 3.694 123.610 119.914 0.003 0.000 2.588 275 V HA 0.446 4.566 4.120 0.001 0.000 0.304 275 V C -0.531 175.585 176.094 0.036 0.000 1.042 275 V CA -0.707 61.593 62.300 -0.000 0.000 0.877 275 V CB 1.324 33.136 31.823 -0.018 0.000 0.996 275 V HN 0.522 nan 8.190 nan 0.000 0.425 276 I N 4.124 124.723 120.570 0.049 0.000 2.545 276 I HA 0.433 4.603 4.170 0.001 0.000 0.292 276 I C -0.587 175.516 176.117 -0.022 0.000 1.040 276 I CA -0.409 60.941 61.300 0.084 0.000 1.068 276 I CB 2.017 40.133 38.000 0.193 0.000 1.251 276 I HN 0.593 nan 8.210 nan 0.000 0.424 277 F N 4.924 124.805 119.950 -0.114 0.000 2.456 277 F HA 0.282 4.810 4.527 0.001 0.000 0.358 277 F C 1.144 176.784 175.800 -0.268 0.000 1.095 277 F CA 0.647 58.536 58.000 -0.184 0.000 1.216 277 F CB 1.326 40.263 39.000 -0.105 0.000 1.125 277 F HN 0.559 nan 8.300 nan 0.000 0.549 278 S N 3.258 118.165 115.700 -1.321 0.000 2.694 278 S HA 0.228 4.698 4.470 0.001 0.000 0.225 278 S C -0.211 173.682 174.600 -1.179 0.000 1.012 278 S CA 0.547 58.084 58.200 -1.105 0.000 0.896 278 S CB -0.204 62.284 63.200 -1.187 0.000 0.838 278 S HN 0.860 nan 8.310 nan 0.000 0.604 279 E N -1.013 118.404 120.200 -1.304 0.000 2.402 279 E HA 0.606 4.957 4.350 0.001 0.000 0.270 279 E C -1.749 174.651 176.600 -0.335 0.000 1.131 279 E CA -0.988 54.993 56.400 -0.699 0.000 0.884 279 E CB 1.462 31.006 29.700 -0.260 0.000 1.564 279 E HN 0.167 nan 8.360 nan 0.000 0.456 280 V N 0.977 120.925 119.914 0.057 0.000 2.891 280 V HA 0.544 4.664 4.120 0.001 0.000 0.304 280 V C -1.522 174.668 176.094 0.161 0.000 1.171 280 V CA 0.071 62.473 62.300 0.169 0.000 0.943 280 V CB 2.157 34.181 31.823 0.335 0.000 1.037 280 V HN 0.892 nan 8.190 nan 0.000 0.427 281 S N 7.219 123.014 115.700 0.158 0.000 2.457 281 S HA 0.605 5.076 4.470 0.001 0.000 0.289 281 S C -2.417 172.226 174.600 0.072 0.000 1.163 281 S CA -1.449 56.815 58.200 0.106 0.000 1.078 281 S CB 1.567 64.828 63.200 0.102 0.000 0.987 281 S HN 0.740 nan 8.310 nan 0.000 0.482 282 P HA 0.222 nan 4.420 nan 0.000 0.220 282 P C -0.337 176.706 177.300 -0.428 0.000 1.778 282 P CA -0.164 62.782 63.100 -0.257 0.000 0.912 282 P CB -0.836 30.816 31.700 -0.080 0.000 1.861 283 R N -2.148 118.124 120.500 -0.379 0.000 3.086 283 R HA 0.387 4.728 4.340 0.001 0.000 0.286 283 R C -3.510 172.553 176.300 -0.395 0.000 0.958 283 R CA -1.767 54.042 56.100 -0.484 0.000 0.822 283 R CB -0.909 29.212 30.300 -0.298 0.000 1.382 283 R HN -0.275 nan 8.270 nan 0.000 0.519 284 P HA 0.005 nan 4.420 nan 0.000 0.267 284 P C -1.074 176.125 177.300 -0.167 0.000 1.200 284 P CA 0.203 63.088 63.100 -0.358 0.000 0.772 284 P CB 0.299 31.739 31.700 -0.434 0.000 0.855 285 H N 2.644 121.563 119.070 -0.251 0.000 2.469 285 H HA 0.083 4.639 4.556 0.001 0.000 0.342 285 H C 0.634 175.839 175.328 -0.206 0.000 1.115 285 H CA -0.441 55.482 56.048 -0.209 0.000 1.204 285 H CB 1.435 31.058 29.762 -0.232 0.000 1.492 285 H HN 0.415 nan 8.280 nan 0.000 0.499 286 D N 2.069 122.240 120.400 -0.383 0.000 2.123 286 D HA -0.224 4.416 4.640 0.001 0.000 0.196 286 D C 1.720 177.784 176.300 -0.394 0.000 0.992 286 D CA 1.974 55.846 54.000 -0.214 0.000 0.833 286 D CB -0.876 39.867 40.800 -0.094 0.000 0.954 286 D HN 0.645 nan 8.370 nan 0.000 0.455 287 T N -2.636 111.586 114.554 -0.552 0.000 2.897 287 T HA -0.033 4.317 4.350 0.001 0.000 0.271 287 T C 2.085 176.562 174.700 -0.371 0.000 1.084 287 T CA 1.198 62.809 62.100 -0.816 0.000 1.123 287 T CB -1.072 67.378 68.868 -0.698 0.000 0.865 287 T HN 0.298 nan 8.240 nan 0.000 0.496 288 G N 0.472 109.154 108.800 -0.197 0.000 2.776 288 G HA2 0.114 4.075 3.960 0.001 0.000 0.209 288 G HA3 0.114 4.075 3.960 0.001 0.000 0.209 288 G C 1.363 176.215 174.900 -0.080 0.000 1.145 288 G CA -0.009 44.993 45.100 -0.164 0.000 0.791 288 G HN 0.483 nan 8.290 nan 0.000 0.530 289 M N 0.068 119.681 119.600 0.021 0.000 2.358 289 M HA -0.055 4.426 4.480 0.001 0.000 0.264 289 M C 2.541 178.947 176.300 0.176 0.000 1.064 289 M CA 0.646 56.071 55.300 0.209 0.000 1.093 289 M CB -0.110 32.661 32.600 0.285 0.000 1.401 289 M HN 0.192 nan 8.290 nan 0.000 0.440 290 V N 0.784 120.761 119.914 0.105 0.000 2.568 290 V HA -0.238 3.882 4.120 0.001 0.000 0.253 290 V C 2.275 178.432 176.094 0.106 0.000 1.072 290 V CA 2.508 64.879 62.300 0.118 0.000 1.084 290 V CB -0.727 31.152 31.823 0.095 0.000 0.676 290 V HN 0.690 nan 8.190 nan 0.000 0.469 291 T N -2.373 112.222 114.554 0.068 0.000 3.051 291 T HA -0.054 4.297 4.350 0.001 0.000 0.269 291 T C 1.708 176.475 174.700 0.112 0.000 1.127 291 T CA 1.318 63.449 62.100 0.051 0.000 1.107 291 T CB -0.485 68.364 68.868 -0.031 0.000 0.898 291 T HN 0.500 nan 8.240 nan 0.000 0.517 292 L N -0.497 120.828 121.223 0.170 0.000 2.362 292 L HA 0.300 4.641 4.340 0.001 0.000 0.219 292 L C 2.316 179.281 176.870 0.157 0.000 1.134 292 L CA 0.967 55.920 54.840 0.190 0.000 0.807 292 L CB -0.209 41.971 42.059 0.203 0.000 0.927 292 L HN 0.344 nan 8.230 nan 0.000 0.447 293 I N -1.975 118.689 120.570 0.156 0.000 4.471 293 I HA -0.067 4.103 4.170 0.001 0.000 0.326 293 I C 2.067 178.323 176.117 0.233 0.000 1.300 293 I CA 0.417 61.816 61.300 0.164 0.000 1.237 293 I CB 0.496 38.574 38.000 0.129 0.000 1.195 293 I HN 0.146 nan 8.210 nan 0.000 0.427 294 S N -0.499 115.315 115.700 0.190 0.000 2.548 294 S HA 0.255 4.725 4.470 0.001 0.000 0.215 294 S C 0.569 175.206 174.600 0.060 0.000 0.976 294 S CA -0.330 57.983 58.200 0.189 0.000 0.908 294 S CB 0.090 63.360 63.200 0.117 0.000 0.781 294 S HN 0.422 nan 8.310 nan 0.000 0.519 295 Q N 0.682 120.477 119.800 -0.008 0.000 2.451 295 Q HA 0.286 4.627 4.340 0.001 0.000 0.281 295 Q C -0.277 175.586 176.000 -0.230 0.000 1.099 295 Q CA -0.530 55.096 55.803 -0.295 0.000 0.806 295 Q CB 1.628 30.274 28.738 -0.153 0.000 1.419 295 Q HN 0.241 nan 8.270 nan 0.000 0.427 296 D N 0.551 120.700 120.400 -0.419 0.000 2.117 296 D HA -0.119 4.521 4.640 0.001 0.000 0.197 296 D C 0.282 176.582 176.300 0.001 0.000 0.987 296 D CA 1.318 55.279 54.000 -0.065 0.000 0.829 296 D CB 0.127 40.884 40.800 -0.072 0.000 0.961 296 D HN 0.296 nan 8.370 nan 0.000 0.460 297 L N 1.533 122.721 121.223 -0.059 0.000 2.298 297 L HA 0.294 4.634 4.340 0.001 0.000 0.284 297 L C 0.516 177.371 176.870 -0.025 0.000 1.013 297 L CA -0.836 53.984 54.840 -0.034 0.000 0.824 297 L CB 1.791 43.809 42.059 -0.068 0.000 1.221 297 L HN 0.011 nan 8.230 nan 0.000 0.418 298 S N 0.743 116.464 115.700 0.034 0.000 2.596 298 S HA 0.049 4.520 4.470 0.001 0.000 0.260 298 S C 1.132 175.691 174.600 -0.069 0.000 1.336 298 S CA -0.107 58.121 58.200 0.047 0.000 0.993 298 S CB 0.749 64.088 63.200 0.233 0.000 0.923 298 S HN 0.807 nan 8.310 nan 0.000 0.567 299 E N 0.462 120.508 120.200 -0.258 0.000 2.209 299 E HA -0.192 4.159 4.350 0.001 0.000 0.196 299 E C 1.173 177.501 176.600 -0.453 0.000 0.993 299 E CA 1.258 57.403 56.400 -0.424 0.000 0.819 299 E CB -0.678 28.661 29.700 -0.602 0.000 0.745 299 E HN 0.732 nan 8.360 nan 0.000 0.477 300 F N 1.876 121.826 119.950 -0.001 0.000 2.128 300 F HA 0.100 4.628 4.527 0.001 0.000 0.295 300 F C 2.754 178.564 175.800 0.017 0.000 1.100 300 F CA 0.828 58.842 58.000 0.024 0.000 1.260 300 F CB -0.733 38.272 39.000 0.009 0.000 1.009 300 F HN 0.103 nan 8.300 nan 0.000 0.476 301 A N 0.598 123.505 122.820 0.145 0.000 1.933 301 A HA -0.109 4.212 4.320 0.001 0.000 0.218 301 A C 2.228 179.785 177.584 -0.046 0.000 1.175 301 A CA 1.445 53.502 52.037 0.034 0.000 0.628 301 A CB -1.161 17.850 19.000 0.018 0.000 0.814 301 A HN 0.406 nan 8.150 nan 0.000 0.444 302 L N -1.748 119.444 121.223 -0.051 0.000 2.046 302 L HA -0.194 4.147 4.340 0.001 0.000 0.208 302 L C 2.664 179.503 176.870 -0.051 0.000 1.077 302 L CA 1.699 56.488 54.840 -0.085 0.000 0.747 302 L CB -0.706 41.297 42.059 -0.094 0.000 0.896 302 L HN 0.556 nan 8.230 nan 0.000 0.432 303 H N -0.160 118.843 119.070 -0.113 0.000 2.319 303 H HA -0.157 4.399 4.556 0.001 0.000 0.299 303 H C 2.114 177.311 175.328 -0.219 0.000 1.092 303 H CA 1.910 57.928 56.048 -0.050 0.000 1.302 303 H CB -0.197 29.588 29.762 0.039 0.000 1.373 303 H HN -0.008 nan 8.280 nan 0.000 0.497 304 V N 0.644 120.333 119.914 -0.375 0.000 2.295 304 V HA -0.267 3.853 4.120 0.001 0.000 0.246 304 V C 2.712 178.275 176.094 -0.885 0.000 1.049 304 V CA 2.213 63.913 62.300 -1.001 0.000 1.024 304 V CB -0.600 30.937 31.823 -0.478 0.000 0.648 304 V HN 0.384 nan 8.190 nan 0.000 0.447 305 R N 0.078 120.308 120.500 -0.450 0.000 2.094 305 R HA -0.217 4.124 4.340 0.001 0.000 0.239 305 R C 2.318 178.418 176.300 -0.333 0.000 1.137 305 R CA 1.955 57.854 56.100 -0.335 0.000 0.943 305 R CB -0.562 29.598 30.300 -0.234 0.000 0.850 305 R HN 0.491 nan 8.270 nan 0.000 0.433 306 A N 0.992 123.638 122.820 -0.290 0.000 1.851 306 A HA -0.205 4.116 4.320 0.001 0.000 0.216 306 A C 2.030 179.575 177.584 -0.065 0.000 1.195 306 A CA 1.746 53.674 52.037 -0.182 0.000 0.622 306 A CB -1.042 17.923 19.000 -0.059 0.000 0.831 306 A HN 0.634 nan 8.150 nan 0.000 0.444 307 F N -0.128 119.745 119.950 -0.128 0.000 2.365 307 F HA 0.060 4.588 4.527 0.001 0.000 0.300 307 F C 1.410 177.134 175.800 -0.126 0.000 1.090 307 F CA 0.853 58.789 58.000 -0.107 0.000 1.408 307 F CB -0.802 38.020 39.000 -0.296 0.000 1.060 307 F HN 0.093 nan 8.300 nan 0.000 0.534 308 L N 0.625 121.661 121.223 -0.312 0.000 2.552 308 L HA 0.228 4.568 4.340 0.001 0.000 0.227 308 L C 1.924 178.821 176.870 0.044 0.000 1.146 308 L CA 0.810 55.545 54.840 -0.175 0.000 0.858 308 L CB -0.868 41.006 42.059 -0.308 0.000 0.969 308 L HN 0.582 nan 8.230 nan 0.000 0.451 309 G N 0.080 108.925 108.800 0.075 0.000 2.141 309 G HA2 -0.249 3.711 3.960 0.001 0.000 0.242 309 G HA3 -0.249 3.711 3.960 0.001 0.000 0.242 309 G C 0.159 175.043 174.900 -0.026 0.000 0.982 309 G CA -0.234 44.941 45.100 0.124 0.000 0.662 309 G HN 0.203 nan 8.290 nan 0.000 0.527 310 L N 1.643 122.805 121.223 -0.101 0.000 2.421 310 L HA 0.512 4.852 4.340 0.001 0.000 0.263 310 L C -1.462 175.310 176.870 -0.164 0.000 1.122 310 L CA -2.253 52.517 54.840 -0.118 0.000 0.804 310 L CB 0.895 42.875 42.059 -0.132 0.000 1.150 310 L HN -0.046 nan 8.230 nan 0.000 0.457 311 P HA 0.083 nan 4.420 nan 0.000 0.278 311 P C 0.496 177.678 177.300 -0.198 0.000 1.238 311 P CA -0.373 62.638 63.100 -0.148 0.000 0.794 311 P CB 1.661 33.308 31.700 -0.087 0.000 0.955 312 V N 2.063 121.792 119.914 -0.309 0.000 2.407 312 V HA -0.029 4.092 4.120 0.001 0.000 0.245 312 V C 2.164 178.071 176.094 -0.311 0.000 1.041 312 V CA 2.570 64.603 62.300 -0.444 0.000 1.040 312 V CB -1.608 29.649 31.823 -0.943 0.000 0.671 312 V HN 0.994 nan 8.190 nan 0.000 0.455 313 G N -0.229 108.449 108.800 -0.203 0.000 4.655 313 G HA2 -0.113 3.848 3.960 0.001 0.000 0.220 313 G HA3 -0.113 3.848 3.960 0.001 0.000 0.220 313 G C 0.613 175.505 174.900 -0.013 0.000 1.403 313 G CA 0.021 45.089 45.100 -0.054 0.000 0.931 313 G HN 1.691 nan 8.290 nan 0.000 0.654 314 G N -1.199 107.545 108.800 -0.094 0.000 2.368 314 G HA2 0.603 4.564 3.960 0.001 0.000 0.293 314 G HA3 0.603 4.564 3.960 0.001 0.000 0.293 314 G C -1.623 173.229 174.900 -0.080 0.000 1.467 314 G CA -0.208 44.872 45.100 -0.033 0.000 0.804 314 G HN 1.020 nan 8.290 nan 0.000 0.535 315 I N 0.287 120.826 120.570 -0.052 0.000 2.436 315 I HA 0.539 4.709 4.170 0.001 0.000 0.289 315 I C 0.210 176.269 176.117 -0.096 0.000 1.010 315 I CA -0.790 60.461 61.300 -0.083 0.000 1.098 315 I CB 2.255 40.214 38.000 -0.069 0.000 1.266 315 I HN 0.489 nan 8.210 nan 0.000 0.434 316 R N 4.949 125.350 120.500 -0.165 0.000 2.312 316 R HA 0.344 4.685 4.340 0.001 0.000 0.311 316 R C -0.737 175.340 176.300 -0.371 0.000 1.004 316 R CA -0.430 55.532 56.100 -0.229 0.000 0.902 316 R CB 1.102 31.261 30.300 -0.235 0.000 1.073 316 R HN 0.515 nan 8.270 nan 0.000 0.457 317 Q N 4.248 123.898 119.800 -0.251 0.000 2.325 317 Q HA 0.102 4.442 4.340 0.001 0.000 0.262 317 Q C -0.745 175.179 176.000 -0.126 0.000 0.968 317 Q CA -0.258 55.421 55.803 -0.206 0.000 0.877 317 Q CB 1.268 29.965 28.738 -0.067 0.000 1.253 317 Q HN 0.853 nan 8.270 nan 0.000 0.448 318 Y N 1.633 121.952 120.300 0.032 0.000 2.471 318 Y HA 0.257 4.808 4.550 0.001 0.000 0.286 318 Y C 1.333 177.253 175.900 0.033 0.000 1.188 318 Y CA 0.309 58.427 58.100 0.031 0.000 1.286 318 Y CB 0.690 39.168 38.460 0.030 0.000 1.072 318 Y HN 0.841 nan 8.280 nan 0.000 0.517 319 G N -0.009 108.888 108.800 0.161 0.000 2.408 319 G HA2 -0.120 3.841 3.960 0.001 0.000 0.682 319 G HA3 -0.120 3.841 3.960 0.001 0.000 0.682 319 G C -3.114 171.853 174.900 0.112 0.000 1.303 319 G CA -1.634 43.536 45.100 0.117 0.000 0.966 319 G HN -0.159 nan 8.290 nan 0.000 0.560 320 P HA 0.438 nan 4.420 nan 0.000 0.261 320 P C 0.116 177.483 177.300 0.113 0.000 1.183 320 P CA 1.257 64.416 63.100 0.098 0.000 0.761 320 P CB 0.964 32.704 31.700 0.067 0.000 0.785 321 A N 2.326 125.233 122.820 0.144 0.000 2.602 321 A HA 0.901 5.222 4.320 0.001 0.000 0.290 321 A C -1.547 176.164 177.584 0.212 0.000 1.114 321 A CA -0.264 51.866 52.037 0.155 0.000 0.683 321 A CB 1.676 20.766 19.000 0.150 0.000 1.281 321 A HN 0.546 nan 8.150 nan 0.000 0.416 322 A N -0.157 122.786 122.820 0.205 0.000 2.612 322 A HA 0.897 5.218 4.320 0.001 0.000 0.293 322 A C -0.380 177.340 177.584 0.226 0.000 1.075 322 A CA 0.227 52.423 52.037 0.266 0.000 0.680 322 A CB 1.064 20.229 19.000 0.275 0.000 1.279 322 A HN 2.409 nan 8.150 nan 0.000 0.411 323 S N -0.084 115.779 115.700 0.271 0.000 2.566 323 S HA 0.918 5.389 4.470 0.001 0.000 0.298 323 S C -0.485 174.278 174.600 0.271 0.000 1.083 323 S CA -0.053 58.304 58.200 0.260 0.000 0.978 323 S CB 1.899 65.282 63.200 0.306 0.000 1.073 323 S HN 2.392 nan 8.310 nan 0.000 0.491 324 A N 1.784 124.710 122.820 0.177 0.000 2.402 324 A HA 0.671 4.991 4.320 0.001 0.000 0.291 324 A C -0.090 177.499 177.584 0.008 0.000 1.051 324 A CA -0.584 51.509 52.037 0.093 0.000 0.716 324 A CB 0.986 20.036 19.000 0.084 0.000 1.223 324 A HN 1.973 nan 8.150 nan 0.000 0.425 325 V N 0.857 120.702 119.914 -0.116 0.000 2.924 325 V HA 0.586 4.707 4.120 0.001 0.000 0.305 325 V C 0.099 176.146 176.094 -0.078 0.000 1.073 325 V CA -0.210 62.018 62.300 -0.121 0.000 1.098 325 V CB 0.698 32.365 31.823 -0.260 0.000 1.000 325 V HN 0.607 nan 8.190 nan 0.000 0.484 326 I N 4.421 124.943 120.570 -0.080 0.000 2.310 326 I HA 0.353 4.524 4.170 0.001 0.000 0.287 326 I C -0.395 175.706 176.117 -0.027 0.000 1.073 326 I CA -0.075 61.186 61.300 -0.064 0.000 1.216 326 I CB 1.079 39.012 38.000 -0.112 0.000 1.415 326 I HN 0.548 nan 8.210 nan 0.000 0.480 327 L N 9.812 131.026 121.223 -0.015 0.000 2.502 327 L HA 0.542 4.882 4.340 0.001 0.000 0.247 327 L C -2.158 174.717 176.870 0.009 0.000 1.180 327 L CA -1.258 53.583 54.840 0.002 0.000 0.956 327 L CB 0.446 42.496 42.059 -0.016 0.000 1.282 327 L HN 0.263 nan 8.230 nan 0.000 0.470 328 P HA 0.224 nan 4.420 nan 0.000 0.277 328 P C -1.549 175.755 177.300 0.006 0.000 1.271 328 P CA -0.515 62.592 63.100 0.011 0.000 0.795 328 P CB 0.922 32.630 31.700 0.013 0.000 1.101 329 Q N 0.853 120.651 119.800 -0.004 0.000 2.294 329 Q HA 0.638 4.979 4.340 0.001 0.000 0.264 329 Q C -1.185 174.807 176.000 -0.014 0.000 0.992 329 Q CA -0.616 55.184 55.803 -0.005 0.000 0.747 329 Q CB 0.510 29.246 28.738 -0.003 0.000 1.262 329 Q HN 0.552 nan 8.270 nan 0.000 0.452 330 L N -0.240 120.974 121.223 -0.016 0.000 3.064 330 L HA 0.757 5.098 4.340 0.001 0.000 0.282 330 L C -1.508 175.349 176.870 -0.022 0.000 1.045 330 L CA -0.900 53.926 54.840 -0.024 0.000 0.986 330 L CB 2.052 44.088 42.059 -0.038 0.000 1.571 330 L HN 0.294 nan 8.230 nan 0.000 0.377 331 T N 1.034 115.573 114.554 -0.026 0.000 2.847 331 T HA 0.718 5.069 4.350 0.001 0.000 0.291 331 T C -0.847 173.836 174.700 -0.028 0.000 0.998 331 T CA -0.381 61.705 62.100 -0.023 0.000 0.967 331 T CB 1.109 69.966 68.868 -0.018 0.000 0.954 331 T HN 0.847 nan 8.240 nan 0.000 0.441 332 S N 2.468 118.152 115.700 -0.028 0.000 2.578 332 S HA 0.414 4.885 4.470 0.001 0.000 0.272 332 S C -1.326 173.262 174.600 -0.020 0.000 1.145 332 S CA -0.617 57.565 58.200 -0.031 0.000 0.835 332 S CB 1.569 64.738 63.200 -0.052 0.000 1.104 332 S HN 0.470 nan 8.310 nan 0.000 0.458 333 Q N 1.877 121.668 119.800 -0.015 0.000 2.135 333 Q HA 0.474 4.814 4.340 0.001 0.000 0.222 333 Q C -0.409 175.593 176.000 0.003 0.000 0.808 333 Q CA -0.096 55.709 55.803 0.002 0.000 1.049 333 Q CB 0.729 29.471 28.738 0.007 0.000 1.168 333 Q HN 0.454 nan 8.270 nan 0.000 0.483 334 N N -0.205 118.483 118.700 -0.019 0.000 2.635 334 N HA 0.107 4.847 4.740 0.001 0.000 0.252 334 N C -1.560 173.905 175.510 -0.075 0.000 1.589 334 N CA -0.004 53.031 53.050 -0.025 0.000 0.828 334 N CB 0.732 39.205 38.487 -0.023 0.000 1.403 334 N HN -0.133 nan 8.380 nan 0.000 0.518 335 V N 1.167 121.021 119.914 -0.100 0.000 2.637 335 V HA 0.403 4.523 4.120 0.001 0.000 0.296 335 V C 0.968 176.828 176.094 -0.390 0.000 1.046 335 V CA 0.048 62.192 62.300 -0.260 0.000 1.066 335 V CB 0.935 32.594 31.823 -0.272 0.000 0.968 335 V HN 0.583 nan 8.190 nan 0.000 0.483 336 T N 1.307 115.531 114.554 -0.550 0.000 2.916 336 T HA 0.784 5.134 4.350 0.001 0.000 0.292 336 T C -1.067 173.148 174.700 -0.807 0.000 1.055 336 T CA -0.603 61.209 62.100 -0.480 0.000 1.009 336 T CB 1.675 70.431 68.868 -0.187 0.000 1.118 336 T HN 0.191 nan 8.240 nan 0.000 0.497 337 F N 0.962 120.898 119.950 -0.023 0.000 2.496 337 F HA 0.525 5.052 4.527 0.001 0.000 0.341 337 F C 0.138 175.921 175.800 -0.028 0.000 1.134 337 F CA -0.922 57.059 58.000 -0.033 0.000 0.968 337 F CB 1.678 40.652 39.000 -0.044 0.000 1.205 337 F HN 0.588 nan 8.300 nan 0.000 0.436 338 D N 0.951 121.403 120.400 0.087 0.000 2.442 338 D HA 0.239 4.880 4.640 0.001 0.000 0.254 338 D C 0.463 176.791 176.300 0.046 0.000 1.069 338 D CA -0.164 53.866 54.000 0.051 0.000 1.017 338 D CB 1.179 41.985 40.800 0.010 0.000 1.172 338 D HN 0.530 nan 8.370 nan 0.000 0.561 339 N N 0.058 118.774 118.700 0.027 0.000 2.741 339 N HA -0.185 4.556 4.740 0.001 0.000 0.250 339 N C 0.772 176.293 175.510 0.019 0.000 1.115 339 N CA 0.821 53.881 53.050 0.018 0.000 0.724 339 N CB -1.154 37.337 38.487 0.007 0.000 1.090 339 N HN 0.153 nan 8.380 nan 0.000 0.558 340 V N 0.631 120.562 119.914 0.028 0.000 2.469 340 V HA -0.292 3.828 4.120 0.001 0.000 0.251 340 V C 2.499 178.599 176.094 0.010 0.000 1.064 340 V CA 2.264 64.575 62.300 0.018 0.000 1.066 340 V CB -0.448 31.387 31.823 0.021 0.000 0.667 340 V HN 0.679 nan 8.190 nan 0.000 0.461 341 Q N 0.103 119.911 119.800 0.014 0.000 2.437 341 Q HA -0.162 4.178 4.340 0.001 0.000 0.210 341 Q C 0.937 176.948 176.000 0.018 0.000 0.972 341 Q CA 1.343 57.154 55.803 0.014 0.000 0.903 341 Q CB -0.506 28.240 28.738 0.014 0.000 0.967 341 Q HN 0.648 nan 8.270 nan 0.000 0.486 342 N N -0.161 118.550 118.700 0.020 0.000 2.204 342 N HA 0.268 5.008 4.740 0.001 0.000 0.219 342 N C 0.201 175.731 175.510 0.033 0.000 1.151 342 N CA 0.617 53.687 53.050 0.032 0.000 0.867 342 N CB 1.305 39.812 38.487 0.034 0.000 1.043 342 N HN 0.352 nan 8.380 nan 0.000 0.516 343 A N 0.047 122.877 122.820 0.017 0.000 2.469 343 A HA 0.271 4.592 4.320 0.001 0.000 0.245 343 A C 0.639 178.232 177.584 0.015 0.000 1.221 343 A CA -0.015 52.029 52.037 0.010 0.000 0.946 343 A CB 0.402 19.393 19.000 -0.016 0.000 1.049 343 A HN 0.031 nan 8.150 nan 0.000 0.529 344 V N -4.425 115.499 119.914 0.016 0.000 3.040 344 V HA 1.022 5.142 4.120 0.001 0.000 0.312 344 V C 0.037 176.143 176.094 0.019 0.000 1.115 344 V CA -0.021 62.287 62.300 0.013 0.000 0.998 344 V CB 1.186 33.010 31.823 0.001 0.000 1.042 344 V HN 1.214 nan 8.190 nan 0.000 0.433 345 G N 0.446 109.256 108.800 0.016 0.000 2.404 345 G HA2 0.634 4.594 3.960 0.001 0.000 0.253 345 G HA3 0.634 4.594 3.960 0.001 0.000 0.253 345 G C -0.303 174.603 174.900 0.010 0.000 1.253 345 G CA -0.093 45.016 45.100 0.013 0.000 0.917 345 G HN 1.947 nan 8.290 nan 0.000 0.480 346 A N 0.240 123.064 122.820 0.008 0.000 2.522 346 A HA 0.481 4.802 4.320 0.001 0.000 0.256 346 A C 0.725 178.314 177.584 0.008 0.000 1.086 346 A CA 1.305 53.344 52.037 0.004 0.000 0.763 346 A CB -0.484 18.516 19.000 0.000 0.000 1.024 346 A HN 1.330 nan 8.150 nan 0.000 0.502 347 D N -1.023 119.381 120.400 0.006 0.000 2.870 347 D HA -0.175 4.466 4.640 0.001 0.000 0.228 347 D C -0.510 175.807 176.300 0.027 0.000 1.147 347 D CA 1.634 55.643 54.000 0.014 0.000 0.757 347 D CB -1.299 39.510 40.800 0.014 0.000 1.091 347 D HN 0.555 nan 8.370 nan 0.000 0.429 348 L N 0.216 121.454 121.223 0.026 0.000 2.543 348 L HA 0.367 4.707 4.340 0.001 0.000 0.265 348 L C -1.162 175.723 176.870 0.025 0.000 0.945 348 L CA -0.110 54.751 54.840 0.034 0.000 0.869 348 L CB 1.884 43.966 42.059 0.038 0.000 1.294 348 L HN -0.008 nan 8.230 nan 0.000 0.405 349 Q N 4.604 124.420 119.800 0.027 0.000 2.553 349 Q HA 0.797 5.138 4.340 0.001 0.000 0.293 349 Q C -1.343 174.658 176.000 0.002 0.000 1.038 349 Q CA -0.909 54.902 55.803 0.013 0.000 0.777 349 Q CB 3.245 31.997 28.738 0.023 0.000 1.487 349 Q HN 0.723 nan 8.270 nan 0.000 0.426 350 I N -2.816 117.739 120.570 -0.026 0.000 3.074 350 I HA 0.730 4.901 4.170 0.001 0.000 0.310 350 I C -1.352 174.712 176.117 -0.088 0.000 1.153 350 I CA -1.208 60.051 61.300 -0.069 0.000 0.993 350 I CB 2.284 40.215 38.000 -0.115 0.000 1.237 350 I HN 0.296 nan 8.210 nan 0.000 0.443 351 R N 3.782 124.190 120.500 -0.154 0.000 2.532 351 R HA 0.659 5.000 4.340 0.001 0.000 0.297 351 R C -1.610 174.419 176.300 -0.451 0.000 0.984 351 R CA -0.726 55.275 56.100 -0.165 0.000 0.884 351 R CB 2.069 32.389 30.300 0.035 0.000 1.182 351 R HN 0.706 nan 8.270 nan 0.000 0.442 352 L N 4.004 124.986 121.223 -0.402 0.000 2.319 352 L HA 0.393 4.733 4.340 0.001 0.000 0.281 352 L C 0.574 177.275 176.870 -0.281 0.000 1.005 352 L CA -0.564 53.916 54.840 -0.599 0.000 0.828 352 L CB 0.980 42.629 42.059 -0.684 0.000 1.227 352 L HN 0.472 nan 8.230 nan 0.000 0.415 353 F N 1.520 121.362 119.950 -0.180 0.000 2.451 353 F HA 0.034 4.561 4.527 0.001 0.000 0.299 353 F C 1.974 177.667 175.800 -0.178 0.000 1.101 353 F CA 0.534 58.446 58.000 -0.147 0.000 1.436 353 F CB -0.721 38.219 39.000 -0.099 0.000 1.074 353 F HN 0.786 nan 8.300 nan 0.000 0.553 354 G N 0.195 109.028 108.800 0.055 0.000 2.148 354 G HA2 -0.332 3.628 3.960 0.001 0.000 0.254 354 G HA3 -0.332 3.628 3.960 0.001 0.000 0.254 354 G C 0.391 175.350 174.900 0.099 0.000 0.981 354 G CA -0.124 44.996 45.100 0.034 0.000 0.670 354 G HN 0.369 nan 8.290 nan 0.000 0.528 355 K N 0.738 121.234 120.400 0.160 0.000 2.447 355 K HA 0.235 4.555 4.320 0.001 0.000 0.281 355 K C -0.765 175.956 176.600 0.201 0.000 1.031 355 K CA -0.629 55.776 56.287 0.197 0.000 1.019 355 K CB 1.174 33.785 32.500 0.185 0.000 0.918 355 K HN 0.106 nan 8.250 nan 0.000 0.476 356 P HA -0.181 nan 4.420 nan 0.000 0.220 356 P C -0.477 176.884 177.300 0.102 0.000 1.148 356 P CA 1.343 64.552 63.100 0.180 0.000 0.803 356 P CB 0.212 32.044 31.700 0.219 0.000 0.782 357 E N -1.798 118.439 120.200 0.062 0.000 2.429 357 E HA 0.626 4.976 4.350 0.001 0.000 0.280 357 E C -1.511 175.084 176.600 -0.007 0.000 1.068 357 E CA -1.111 55.299 56.400 0.017 0.000 0.837 357 E CB 1.197 30.898 29.700 0.002 0.000 1.357 357 E HN -0.054 nan 8.360 nan 0.000 0.455 358 I N 0.372 120.934 120.570 -0.014 0.000 2.894 358 I HA 0.464 4.634 4.170 0.001 0.000 0.302 358 I C -1.995 174.109 176.117 -0.023 0.000 1.188 358 I CA -0.527 60.763 61.300 -0.017 0.000 1.014 358 I CB 2.403 40.403 38.000 -0.001 0.000 1.242 358 I HN 0.723 nan 8.210 nan 0.000 0.430 359 D N 4.869 125.254 120.400 -0.024 0.000 2.714 359 D HA 0.588 5.229 4.640 0.001 0.000 0.264 359 D C -0.196 176.095 176.300 -0.014 0.000 1.231 359 D CA 0.930 54.918 54.000 -0.021 0.000 0.802 359 D CB 0.706 41.491 40.800 -0.025 0.000 1.319 359 D HN 1.062 nan 8.370 nan 0.000 0.528 360 G N 0.575 109.369 108.800 -0.010 0.000 2.395 360 G HA2 -0.042 3.919 3.960 0.001 0.000 0.201 360 G HA3 -0.042 3.919 3.960 0.001 0.000 0.201 360 G C -0.691 174.209 174.900 0.000 0.000 1.206 360 G CA -0.379 44.718 45.100 -0.004 0.000 1.210 360 G HN 0.344 nan 8.290 nan 0.000 0.557 361 S N 0.512 116.216 115.700 0.007 0.000 2.513 361 S HA 0.741 5.211 4.470 0.001 0.000 0.276 361 S C 0.183 174.794 174.600 0.018 0.000 1.254 361 S CA 0.005 58.213 58.200 0.013 0.000 1.053 361 S CB 1.040 64.249 63.200 0.016 0.000 0.958 361 S HN 0.752 nan 8.310 nan 0.000 0.491 362 R N 1.997 122.514 120.500 0.027 0.000 2.579 362 R HA 0.217 4.558 4.340 0.001 0.000 0.260 362 R C -1.253 175.088 176.300 0.067 0.000 1.103 362 R CA -0.679 55.446 56.100 0.042 0.000 0.942 362 R CB 1.043 31.362 30.300 0.033 0.000 1.251 362 R HN 0.577 nan 8.270 nan 0.000 0.450 363 R N 5.042 125.599 120.500 0.095 0.000 2.343 363 R HA 0.137 4.478 4.340 0.001 0.000 0.326 363 R C 0.187 176.615 176.300 0.214 0.000 1.055 363 R CA 0.157 56.340 56.100 0.139 0.000 0.961 363 R CB 0.366 30.777 30.300 0.184 0.000 0.978 363 R HN 0.614 nan 8.270 nan 0.000 0.443 364 L N 3.170 124.459 121.223 0.111 0.000 2.616 364 L HA 0.319 4.660 4.340 0.001 0.000 0.229 364 L C 1.043 177.671 176.870 -0.403 0.000 1.110 364 L CA 0.154 55.044 54.840 0.084 0.000 0.884 364 L CB 0.567 42.738 42.059 0.187 0.000 1.115 364 L HN 0.792 nan 8.230 nan 0.000 0.481 365 G N -0.817 107.574 108.800 -0.681 0.000 2.489 365 G HA2 0.461 4.421 3.960 0.001 0.000 0.305 365 G HA3 0.461 4.421 3.960 0.001 0.000 0.305 365 G C -2.114 172.365 174.900 -0.701 0.000 1.311 365 G CA -0.290 43.982 45.100 -1.380 0.000 0.813 365 G HN -0.298 nan 8.290 nan 0.000 0.480 366 V N -0.801 118.819 119.914 -0.489 0.000 3.048 366 V HA 0.809 4.930 4.120 0.001 0.000 0.303 366 V C -0.601 175.449 176.094 -0.074 0.000 1.214 366 V CA 0.047 62.282 62.300 -0.108 0.000 0.984 366 V CB 1.818 33.734 31.823 0.156 0.000 1.054 366 V HN 2.029 nan 8.190 nan 0.000 0.430 367 A N 6.117 128.931 122.820 -0.011 0.000 2.312 367 A HA 0.955 5.276 4.320 0.001 0.000 0.326 367 A C -1.225 176.401 177.584 0.070 0.000 1.172 367 A CA -0.548 51.495 52.037 0.011 0.000 0.821 367 A CB 1.005 20.011 19.000 0.011 0.000 1.166 367 A HN 0.865 nan 8.150 nan 0.000 0.493 368 L N 1.066 122.332 121.223 0.071 0.000 2.401 368 L HA 0.844 5.185 4.340 0.001 0.000 0.266 368 L C 0.085 177.008 176.870 0.087 0.000 0.991 368 L CA -0.430 54.470 54.840 0.101 0.000 0.818 368 L CB 2.214 44.336 42.059 0.104 0.000 1.321 368 L HN 0.882 nan 8.230 nan 0.000 0.413 369 A N 0.853 123.733 122.820 0.100 0.000 2.587 369 A HA 0.919 5.240 4.320 0.001 0.000 0.293 369 A C -0.727 176.911 177.584 0.089 0.000 1.087 369 A CA -0.472 51.615 52.037 0.083 0.000 0.692 369 A CB 2.094 21.142 19.000 0.079 0.000 1.291 369 A HN 0.643 nan 8.150 nan 0.000 0.407 370 T N -1.489 113.108 114.554 0.070 0.000 2.916 370 T HA 0.979 5.329 4.350 0.001 0.000 0.292 370 T C -0.178 174.553 174.700 0.051 0.000 1.055 370 T CA -0.024 62.120 62.100 0.072 0.000 1.009 370 T CB 1.714 70.623 68.868 0.068 0.000 1.118 370 T HN 2.453 nan 8.240 nan 0.000 0.497 371 A N 0.643 123.492 122.820 0.048 0.000 2.493 371 A HA 0.673 4.994 4.320 0.001 0.000 0.300 371 A C 0.202 177.803 177.584 0.028 0.000 1.152 371 A CA -0.649 51.406 52.037 0.029 0.000 0.643 371 A CB 0.320 19.333 19.000 0.021 0.000 1.316 371 A HN 0.652 nan 8.150 nan 0.000 0.469 372 E N 0.262 120.472 120.200 0.015 0.000 2.481 372 E HA 0.090 4.441 4.350 0.001 0.000 0.195 372 E C 0.391 176.998 176.600 0.011 0.000 1.047 372 E CA 1.252 57.661 56.400 0.014 0.000 0.867 372 E CB 0.131 29.835 29.700 0.007 0.000 0.858 372 E HN 0.720 nan 8.360 nan 0.000 0.513 373 S N -1.369 114.334 115.700 0.005 0.000 2.556 373 S HA 0.241 4.712 4.470 0.001 0.000 0.271 373 S C 0.978 175.571 174.600 -0.012 0.000 1.135 373 S CA -0.347 57.849 58.200 -0.008 0.000 0.858 373 S CB 1.685 64.868 63.200 -0.029 0.000 1.114 373 S HN -0.125 nan 8.310 nan 0.000 0.468 374 V N 0.407 120.306 119.914 -0.025 0.000 2.490 374 V HA -0.060 4.060 4.120 0.001 0.000 0.250 374 V C 1.944 177.960 176.094 -0.131 0.000 1.061 374 V CA 1.597 63.871 62.300 -0.043 0.000 1.064 374 V CB -1.489 30.295 31.823 -0.064 0.000 0.670 374 V HN 0.703 nan 8.190 nan 0.000 0.461 375 V N 1.317 121.138 119.914 -0.154 0.000 2.295 375 V HA -0.232 3.889 4.120 0.001 0.000 0.246 375 V C 2.594 178.634 176.094 -0.090 0.000 1.049 375 V CA 2.579 64.783 62.300 -0.161 0.000 1.024 375 V CB -0.866 30.877 31.823 -0.134 0.000 0.648 375 V HN 0.542 nan 8.190 nan 0.000 0.447 376 D N 0.340 120.707 120.400 -0.054 0.000 2.144 376 D HA -0.104 4.537 4.640 0.001 0.000 0.200 376 D C 2.223 178.520 176.300 -0.005 0.000 0.978 376 D CA 1.546 55.529 54.000 -0.029 0.000 0.833 376 D CB -0.348 40.440 40.800 -0.020 0.000 0.961 376 D HN 0.445 nan 8.370 nan 0.000 0.470 377 A N 0.961 123.787 122.820 0.011 0.000 1.883 377 A HA -0.161 4.159 4.320 0.001 0.000 0.217 377 A C 2.378 180.003 177.584 0.068 0.000 1.186 377 A CA 1.019 53.087 52.037 0.052 0.000 0.624 377 A CB -0.773 18.278 19.000 0.084 0.000 0.822 377 A HN 0.187 nan 8.150 nan 0.000 0.444 378 I N -0.582 120.016 120.570 0.047 0.000 2.226 378 I HA -0.250 3.920 4.170 0.001 0.000 0.245 378 I C 2.552 178.700 176.117 0.053 0.000 1.100 378 I CA 1.812 63.151 61.300 0.065 0.000 1.374 378 I CB -0.303 37.683 38.000 -0.024 0.000 1.057 378 I HN 0.462 nan 8.210 nan 0.000 0.413 379 E N 1.508 121.718 120.200 0.016 0.000 2.077 379 E HA -0.263 4.087 4.350 0.001 0.000 0.193 379 E C 2.242 178.885 176.600 0.071 0.000 0.989 379 E CA 1.489 57.908 56.400 0.031 0.000 0.800 379 E CB -0.230 29.468 29.700 -0.004 0.000 0.746 379 E HN 0.239 nan 8.360 nan 0.000 0.452 380 R N -0.306 120.226 120.500 0.054 0.000 2.083 380 R HA -0.118 4.223 4.340 0.001 0.000 0.237 380 R C 2.213 178.581 176.300 0.114 0.000 1.137 380 R CA 1.582 57.724 56.100 0.071 0.000 0.951 380 R CB -0.467 29.860 30.300 0.044 0.000 0.851 380 R HN 0.277 nan 8.270 nan 0.000 0.434 381 A N 1.117 123.997 122.820 0.101 0.000 1.898 381 A HA -0.139 4.182 4.320 0.001 0.000 0.216 381 A C 1.923 179.563 177.584 0.093 0.000 1.181 381 A CA 1.466 53.565 52.037 0.102 0.000 0.620 381 A CB -0.245 18.827 19.000 0.121 0.000 0.819 381 A HN 0.350 nan 8.150 nan 0.000 0.442 382 K N -1.165 119.294 120.400 0.100 0.000 2.097 382 K HA -0.148 4.173 4.320 0.001 0.000 0.205 382 K C 2.115 178.754 176.600 0.065 0.000 1.050 382 K CA 1.189 57.521 56.287 0.075 0.000 0.938 382 K CB -0.422 32.123 32.500 0.075 0.000 0.718 382 K HN 0.672 nan 8.250 nan 0.000 0.442 383 H N 1.070 120.150 119.070 0.017 0.000 2.319 383 H HA -0.094 4.463 4.556 0.001 0.000 0.299 383 H C 1.937 177.271 175.328 0.009 0.000 1.092 383 H CA 1.845 57.900 56.048 0.011 0.000 1.302 383 H CB 0.150 29.917 29.762 0.008 0.000 1.373 383 H HN 0.214 nan 8.280 nan 0.000 0.497 384 A N 1.205 124.055 122.820 0.050 0.000 1.877 384 A HA -0.095 4.225 4.320 0.001 0.000 0.216 384 A C 2.746 180.294 177.584 -0.060 0.000 1.186 384 A CA 1.902 53.940 52.037 0.001 0.000 0.620 384 A CB -1.157 17.876 19.000 0.055 0.000 0.822 384 A HN 0.571 nan 8.150 nan 0.000 0.443 385 A N -0.499 122.299 122.820 -0.037 0.000 1.917 385 A HA 0.036 4.356 4.320 0.001 0.000 0.219 385 A C 2.397 179.941 177.584 -0.067 0.000 1.182 385 A CA 2.092 54.100 52.037 -0.047 0.000 0.633 385 A CB -1.410 17.573 19.000 -0.030 0.000 0.819 385 A HN 0.805 nan 8.150 nan 0.000 0.448 386 G N -1.539 107.199 108.800 -0.104 0.000 2.422 386 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 386 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 386 G C 1.486 176.299 174.900 -0.145 0.000 1.140 386 G CA 0.826 45.851 45.100 -0.124 0.000 0.775 386 G HN 0.473 nan 8.290 nan 0.000 0.545 387 Q N 0.101 119.785 119.800 -0.194 0.000 2.224 387 Q HA 0.037 4.378 4.340 0.001 0.000 0.203 387 Q C 1.241 177.204 176.000 -0.061 0.000 0.970 387 Q CA 0.120 55.835 55.803 -0.146 0.000 0.865 387 Q CB -0.418 28.236 28.738 -0.140 0.000 0.922 387 Q HN 0.324 nan 8.270 nan 0.000 0.445 388 V N 2.655 122.546 119.914 -0.038 0.000 2.540 388 V HA -0.046 4.075 4.120 0.001 0.000 0.297 388 V C 0.661 176.772 176.094 0.028 0.000 1.024 388 V CA 0.258 62.569 62.300 0.018 0.000 1.105 388 V CB 0.382 32.233 31.823 0.045 0.000 0.938 388 V HN 0.072 nan 8.190 nan 0.000 0.482 389 K N 5.051 125.473 120.400 0.036 0.000 2.257 389 K HA 0.400 4.721 4.320 0.001 0.000 0.270 389 K C -0.947 175.643 176.600 -0.017 0.000 1.098 389 K CA -0.461 55.829 56.287 0.004 0.000 0.943 389 K CB 0.859 33.355 32.500 -0.007 0.000 1.316 389 K HN 0.552 nan 8.250 nan 0.000 0.447 390 V N 5.029 124.922 119.914 -0.035 0.000 2.432 390 V HA 0.185 4.305 4.120 0.001 0.000 0.271 390 V C -0.086 175.910 176.094 -0.164 0.000 1.046 390 V CA -0.301 61.914 62.300 -0.142 0.000 0.945 390 V CB 1.013 32.791 31.823 -0.076 0.000 0.992 390 V HN 0.801 nan 8.190 nan 0.000 0.471 391 Q N 2.345 122.000 119.800 -0.240 0.000 2.605 391 Q HA 0.892 5.233 4.340 0.001 0.000 0.296 391 Q C -0.048 175.832 176.000 -0.199 0.000 1.056 391 Q CA -0.621 55.081 55.803 -0.169 0.000 0.778 391 Q CB 2.804 31.470 28.738 -0.121 0.000 1.497 391 Q HN 0.917 nan 8.270 nan 0.000 0.443 392 G N 0.000 108.721 108.800 -0.132 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 45.031 45.100 -0.116 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925