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 1kj9_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 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.871 68.868 0.004 0.000 0.612 3 L N 4.018 125.242 121.223 0.002 0.000 2.333 3 L HA 0.808 5.149 4.340 0.001 0.000 0.280 3 L C -1.511 175.350 176.870 -0.015 0.000 1.004 3 L CA -0.547 54.287 54.840 -0.009 0.000 0.820 3 L CB 0.914 42.965 42.059 -0.013 0.000 1.247 3 L HN 0.666 nan 8.230 nan 0.000 0.416 4 L N 4.763 125.976 121.223 -0.017 0.000 2.346 4 L HA 0.751 5.091 4.340 0.001 0.000 0.276 4 L C 0.735 177.592 176.870 -0.020 0.000 1.006 4 L CA -0.670 54.159 54.840 -0.018 0.000 0.817 4 L CB 1.781 43.831 42.059 -0.014 0.000 1.272 4 L HN 0.732 nan 8.230 nan 0.000 0.421 5 G N 0.856 109.641 108.800 -0.025 0.000 2.510 5 G HA2 0.476 4.437 3.960 0.001 0.000 0.280 5 G HA3 0.476 4.437 3.960 0.001 0.000 0.280 5 G C -0.648 174.248 174.900 -0.008 0.000 1.386 5 G CA -0.259 44.830 45.100 -0.017 0.000 1.047 5 G HN 0.447 nan 8.290 nan 0.000 0.527 6 T N 0.575 115.124 114.554 -0.008 0.000 2.779 6 T HA 0.569 4.920 4.350 0.001 0.000 0.280 6 T C 0.546 175.230 174.700 -0.027 0.000 0.987 6 T CA 0.076 62.171 62.100 -0.008 0.000 0.966 6 T CB 1.221 70.086 68.868 -0.005 0.000 0.933 6 T HN 0.837 nan 8.240 nan 0.000 0.442 7 A N 3.456 126.251 122.820 -0.042 0.000 2.565 7 A HA 0.400 4.721 4.320 0.001 0.000 0.237 7 A C 1.289 178.780 177.584 -0.155 0.000 1.053 7 A CA 0.192 52.140 52.037 -0.147 0.000 0.755 7 A CB -0.690 18.165 19.000 -0.242 0.000 0.980 7 A HN 1.181 nan 8.150 nan 0.000 0.506 8 L N -0.795 120.314 121.223 -0.189 0.000 5.060 8 L HA -0.203 4.138 4.340 0.001 0.000 0.408 8 L C 0.705 177.545 176.870 -0.050 0.000 0.917 8 L CA 0.932 55.702 54.840 -0.117 0.000 1.627 8 L CB -1.320 40.683 42.059 -0.093 0.000 1.732 8 L HN 0.802 nan 8.230 nan 0.000 0.611 9 R N 0.246 120.723 120.500 -0.037 0.000 2.596 9 R HA 0.403 4.743 4.340 0.001 0.000 0.267 9 R C -1.329 174.969 176.300 -0.003 0.000 1.026 9 R CA -2.128 53.963 56.100 -0.014 0.000 1.087 9 R CB -0.282 30.013 30.300 -0.009 0.000 1.132 9 R HN -0.241 nan 8.270 nan 0.000 0.531 10 P HA -0.124 nan 4.420 nan 0.000 0.216 10 P C 0.528 177.844 177.300 0.025 0.000 1.150 10 P CA 1.592 64.699 63.100 0.012 0.000 0.843 10 P CB 0.157 31.862 31.700 0.009 0.000 0.787 11 A N -1.254 121.577 122.820 0.018 0.000 2.337 11 A HA 0.485 4.806 4.320 0.001 0.000 0.227 11 A C 1.030 178.625 177.584 0.017 0.000 1.259 11 A CA 0.035 52.083 52.037 0.019 0.000 0.870 11 A CB -1.069 17.933 19.000 0.003 0.000 0.927 11 A HN 0.221 nan 8.150 nan 0.000 0.497 12 A N 0.110 122.948 122.820 0.029 0.000 2.586 12 A HA 0.377 4.697 4.320 0.001 0.000 0.231 12 A C 0.559 178.184 177.584 0.069 0.000 1.055 12 A CA 0.699 52.755 52.037 0.030 0.000 0.756 12 A CB -0.217 18.790 19.000 0.012 0.000 0.988 12 A HN 0.336 nan 8.150 nan 0.000 0.509 13 T N 3.429 118.007 114.554 0.040 0.000 2.733 13 T HA 0.423 4.773 4.350 0.001 0.000 0.294 13 T C 0.140 174.991 174.700 0.251 0.000 0.956 13 T CA -0.074 62.052 62.100 0.043 0.000 0.987 13 T CB 0.254 69.138 68.868 0.027 0.000 0.920 13 T HN 0.596 nan 8.240 nan 0.000 0.470 14 R N 2.230 123.065 120.500 0.557 0.000 2.338 14 R HA 0.630 4.970 4.340 0.001 0.000 0.317 14 R C -1.023 175.485 176.300 0.347 0.000 0.968 14 R CA -0.697 55.606 56.100 0.337 0.000 0.849 14 R CB 1.660 32.068 30.300 0.179 0.000 1.128 14 R HN 0.350 nan 8.270 nan 0.000 0.448 15 V N 4.746 124.814 119.914 0.256 0.000 2.417 15 V HA 0.357 4.477 4.120 0.001 0.000 0.291 15 V C -0.181 175.992 176.094 0.132 0.000 1.024 15 V CA -0.672 61.762 62.300 0.223 0.000 0.861 15 V CB 1.751 33.697 31.823 0.204 0.000 0.985 15 V HN 0.725 nan 8.190 nan 0.000 0.436 16 M N 6.407 126.058 119.600 0.085 0.000 2.205 16 M HA 0.576 5.057 4.480 0.001 0.000 0.344 16 M C -1.537 174.776 176.300 0.022 0.000 1.085 16 M CA -0.461 54.870 55.300 0.052 0.000 1.001 16 M CB 1.008 33.626 32.600 0.029 0.000 1.626 16 M HN 0.505 nan 8.290 nan 0.000 0.442 17 L N 5.873 127.112 121.223 0.027 0.000 2.264 17 L HA 0.396 4.736 4.340 0.001 0.000 0.289 17 L C -0.829 176.042 176.870 0.001 0.000 1.044 17 L CA -0.791 54.054 54.840 0.009 0.000 0.807 17 L CB 1.300 43.367 42.059 0.013 0.000 1.192 17 L HN 0.633 nan 8.230 nan 0.000 0.425 18 L N 4.403 125.621 121.223 -0.009 0.000 2.353 18 L HA 0.674 5.015 4.340 0.001 0.000 0.269 18 L C 0.218 177.081 176.870 -0.012 0.000 1.085 18 L CA 0.114 54.948 54.840 -0.010 0.000 0.938 18 L CB 0.361 42.411 42.059 -0.015 0.000 1.312 18 L HN 0.720 nan 8.230 nan 0.000 0.429 19 G N 2.323 111.113 108.800 -0.016 0.000 3.400 19 G HA2 -0.059 3.901 3.960 0.001 0.000 0.679 19 G HA3 -0.059 3.901 3.960 0.001 0.000 0.679 19 G C -0.175 174.703 174.900 -0.037 0.000 1.239 19 G CA -0.360 44.729 45.100 -0.019 0.000 1.049 19 G HN 0.370 nan 8.290 nan 0.000 0.539 20 S N 1.171 116.834 115.700 -0.062 0.000 2.624 20 S HA 0.538 5.009 4.470 0.001 0.000 0.246 20 S C 1.319 175.859 174.600 -0.100 0.000 1.072 20 S CA 0.231 58.376 58.200 -0.092 0.000 1.045 20 S CB 0.608 63.732 63.200 -0.126 0.000 0.851 20 S HN 1.342 nan 8.310 nan 0.000 0.480 21 G N 1.993 110.747 108.800 -0.077 0.000 2.553 21 G HA2 0.207 4.167 3.960 0.001 0.000 0.278 21 G HA3 0.207 4.167 3.960 0.001 0.000 0.278 21 G C 1.005 175.757 174.900 -0.247 0.000 1.349 21 G CA -0.347 44.693 45.100 -0.099 0.000 1.037 21 G HN 0.374 nan 8.290 nan 0.000 0.508 22 E N -0.511 119.429 120.200 -0.433 0.000 2.160 22 E HA -0.165 4.186 4.350 0.001 0.000 0.195 22 E C 2.316 178.573 176.600 -0.573 0.000 0.991 22 E CA 1.004 56.937 56.400 -0.779 0.000 0.810 22 E CB -0.372 28.237 29.700 -1.819 0.000 0.742 22 E HN 0.495 nan 8.360 nan 0.000 0.466 23 L N 0.684 121.702 121.223 -0.341 0.000 2.044 23 L HA 0.005 4.345 4.340 0.001 0.000 0.205 23 L C 2.821 179.573 176.870 -0.197 0.000 1.075 23 L CA 1.287 56.021 54.840 -0.176 0.000 0.747 23 L CB -0.940 41.156 42.059 0.061 0.000 0.903 23 L HN 0.248 nan 8.230 nan 0.000 0.435 24 G N 0.039 108.756 108.800 -0.138 0.000 2.422 24 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 24 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 24 G C 1.693 176.506 174.900 -0.145 0.000 1.146 24 G CA 0.646 45.696 45.100 -0.085 0.000 0.769 24 G HN 0.261 nan 8.290 nan 0.000 0.547 25 K N 0.176 120.435 120.400 -0.236 0.000 2.063 25 K HA -0.129 4.192 4.320 0.001 0.000 0.208 25 K C 2.317 178.758 176.600 -0.265 0.000 1.048 25 K CA 1.398 57.544 56.287 -0.235 0.000 0.928 25 K CB -0.062 32.276 32.500 -0.271 0.000 0.713 25 K HN 0.182 nan 8.250 nan 0.000 0.442 26 E N 0.238 120.152 120.200 -0.476 0.000 2.152 26 E HA -0.107 4.243 4.350 0.001 0.000 0.192 26 E C 2.077 178.553 176.600 -0.207 0.000 0.983 26 E CA 0.702 56.786 56.400 -0.526 0.000 0.818 26 E CB 0.019 28.957 29.700 -1.271 0.000 0.758 26 E HN 0.136 nan 8.360 nan 0.000 0.467 27 V N 1.629 121.488 119.914 -0.092 0.000 2.343 27 V HA -0.250 3.870 4.120 0.001 0.000 0.247 27 V C 2.467 178.601 176.094 0.066 0.000 1.051 27 V CA 1.759 64.135 62.300 0.126 0.000 1.036 27 V CB -0.807 31.161 31.823 0.241 0.000 0.654 27 V HN 0.228 nan 8.190 nan 0.000 0.451 28 A N -0.013 122.810 122.820 0.005 0.000 1.883 28 A HA -0.211 4.109 4.320 0.001 0.000 0.217 28 A C 2.183 179.764 177.584 -0.006 0.000 1.186 28 A CA 2.089 54.130 52.037 0.007 0.000 0.624 28 A CB -0.585 18.398 19.000 -0.028 0.000 0.822 28 A HN 0.503 nan 8.150 nan 0.000 0.444 29 I N -0.276 120.271 120.570 -0.037 0.000 2.226 29 I HA -0.230 3.941 4.170 0.001 0.000 0.245 29 I C 2.387 178.501 176.117 -0.006 0.000 1.100 29 I CA 1.337 62.618 61.300 -0.031 0.000 1.374 29 I CB -0.323 37.646 38.000 -0.051 0.000 1.057 29 I HN 0.323 nan 8.210 nan 0.000 0.413 30 E N 0.079 120.284 120.200 0.009 0.000 2.150 30 E HA -0.183 4.168 4.350 0.001 0.000 0.193 30 E C 2.369 178.966 176.600 -0.005 0.000 0.985 30 E CA 1.150 57.557 56.400 0.013 0.000 0.814 30 E CB -0.437 29.286 29.700 0.038 0.000 0.752 30 E HN 0.541 nan 8.360 nan 0.000 0.466 31 C N 1.115 120.426 119.300 0.018 0.000 2.466 31 C HA -0.054 4.406 4.460 0.001 0.000 0.278 31 C C 2.635 177.652 174.990 0.045 0.000 1.288 31 C CA 0.321 59.356 59.018 0.029 0.000 1.722 31 C CB -0.565 27.229 27.740 0.090 0.000 2.017 31 C HN 0.435 nan 8.230 nan 0.000 0.488 32 Q N 0.489 120.316 119.800 0.046 0.000 2.170 32 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 32 Q C 2.221 178.242 176.000 0.035 0.000 0.976 32 Q CA 1.235 57.069 55.803 0.052 0.000 0.858 32 Q CB -0.397 28.341 28.738 0.001 0.000 0.907 32 Q HN 0.669 nan 8.270 nan 0.000 0.433 33 R N 0.053 120.562 120.500 0.014 0.000 2.237 33 R HA 0.000 4.341 4.340 0.001 0.000 0.219 33 R C 1.575 177.877 176.300 0.003 0.000 1.080 33 R CA 0.549 56.653 56.100 0.007 0.000 0.995 33 R CB 0.074 30.374 30.300 -0.000 0.000 0.875 33 R HN 0.177 nan 8.270 nan 0.000 0.462 34 L N -0.713 120.510 121.223 0.001 0.000 2.769 34 L HA 0.269 4.609 4.340 0.001 0.000 0.240 34 L C 0.797 177.674 176.870 0.011 0.000 1.163 34 L CA -0.049 54.786 54.840 -0.008 0.000 0.962 34 L CB 0.848 42.885 42.059 -0.038 0.000 1.258 34 L HN 0.317 nan 8.230 nan 0.000 0.513 35 G N 0.696 109.519 108.800 0.038 0.000 2.179 35 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 35 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 35 G C 0.196 175.132 174.900 0.060 0.000 1.010 35 G CA 0.181 45.314 45.100 0.055 0.000 0.736 35 G HN 0.143 nan 8.290 nan 0.000 0.513 36 V N 0.360 120.320 119.914 0.077 0.000 2.583 36 V HA 0.336 4.457 4.120 0.001 0.000 0.287 36 V C 0.914 177.094 176.094 0.144 0.000 1.051 36 V CA -0.262 62.092 62.300 0.089 0.000 1.010 36 V CB 1.719 33.592 31.823 0.082 0.000 0.988 36 V HN 0.481 nan 8.190 nan 0.000 0.478 37 E N 3.606 123.851 120.200 0.076 0.000 2.290 37 E HA 0.357 4.708 4.350 0.001 0.000 0.277 37 E C -1.220 175.502 176.600 0.203 0.000 1.035 37 E CA -0.299 56.098 56.400 -0.005 0.000 0.873 37 E CB 1.120 30.754 29.700 -0.110 0.000 1.029 37 E HN 0.490 nan 8.360 nan 0.000 0.419 38 V N 6.397 126.571 119.914 0.433 0.000 2.409 38 V HA 0.337 4.458 4.120 0.001 0.000 0.291 38 V C -0.505 175.705 176.094 0.195 0.000 1.020 38 V CA -0.750 61.705 62.300 0.258 0.000 0.848 38 V CB 1.329 33.258 31.823 0.176 0.000 0.990 38 V HN 0.563 nan 8.190 nan 0.000 0.430 39 I N 4.349 124.999 120.570 0.132 0.000 2.355 39 I HA 0.681 4.852 4.170 0.001 0.000 0.288 39 I C 0.457 176.619 176.117 0.074 0.000 0.999 39 I CA -0.163 61.201 61.300 0.107 0.000 1.163 39 I CB 1.760 39.838 38.000 0.131 0.000 1.316 39 I HN 0.658 nan 8.210 nan 0.000 0.454 40 A N 6.589 129.430 122.820 0.036 0.000 2.276 40 A HA 0.831 5.152 4.320 0.001 0.000 0.316 40 A C -0.510 177.077 177.584 0.005 0.000 1.229 40 A CA -0.487 51.553 52.037 0.006 0.000 0.851 40 A CB 0.654 19.640 19.000 -0.024 0.000 1.165 40 A HN 0.458 nan 8.150 nan 0.000 0.513 41 V N 2.894 122.813 119.914 0.008 0.000 2.680 41 V HA 0.663 4.784 4.120 0.001 0.000 0.309 41 V C -0.341 175.732 176.094 -0.036 0.000 1.052 41 V CA -0.524 61.784 62.300 0.013 0.000 0.908 41 V CB 1.828 33.675 31.823 0.040 0.000 1.001 41 V HN 1.038 nan 8.190 nan 0.000 0.431 42 D N 1.511 121.878 120.400 -0.055 0.000 2.779 42 D HA 0.356 4.997 4.640 0.001 0.000 0.331 42 D C -0.146 176.134 176.300 -0.032 0.000 1.331 42 D CA -0.616 53.337 54.000 -0.078 0.000 0.866 42 D CB 2.185 42.850 40.800 -0.225 0.000 1.409 42 D HN 0.328 nan 8.370 nan 0.000 0.486 43 R N -0.070 120.453 120.500 0.038 0.000 2.334 43 R HA 0.201 4.541 4.340 0.001 0.000 0.216 43 R C -0.735 175.686 176.300 0.202 0.000 0.905 43 R CA 0.349 56.517 56.100 0.113 0.000 1.064 43 R CB -0.563 29.814 30.300 0.129 0.000 1.046 43 R HN 0.395 nan 8.270 nan 0.000 0.508 44 Y N -4.156 116.157 120.300 0.021 0.000 2.571 44 Y HA 0.781 5.332 4.550 0.001 0.000 0.341 44 Y C -0.899 175.019 175.900 0.029 0.000 1.076 44 Y CA -1.851 56.263 58.100 0.024 0.000 1.029 44 Y CB 0.644 39.118 38.460 0.024 0.000 1.308 44 Y HN -0.084 nan 8.280 nan 0.000 0.461 45 A N 1.471 124.318 122.820 0.046 0.000 2.351 45 A HA 0.482 4.803 4.320 0.001 0.000 0.257 45 A C 0.066 177.649 177.584 -0.002 0.000 1.087 45 A CA 0.311 52.331 52.037 -0.027 0.000 0.798 45 A CB -0.389 18.627 19.000 0.027 0.000 1.033 45 A HN 0.988 nan 8.150 nan 0.000 0.488 46 D N -1.543 118.839 120.400 -0.031 0.000 2.945 46 D HA -0.162 4.479 4.640 0.001 0.000 0.225 46 D C 0.409 176.828 176.300 0.197 0.000 1.158 46 D CA 1.461 55.501 54.000 0.066 0.000 0.805 46 D CB -1.917 38.932 40.800 0.082 0.000 1.098 46 D HN 1.084 nan 8.370 nan 0.000 0.426 47 A N 0.046 122.789 122.820 -0.128 0.000 2.483 47 A HA 0.369 4.690 4.320 0.001 0.000 0.238 47 A C -0.800 176.762 177.584 -0.037 0.000 1.070 47 A CA -0.595 51.302 52.037 -0.233 0.000 0.770 47 A CB 0.392 18.962 19.000 -0.718 0.000 1.008 47 A HN -0.064 nan 8.150 nan 0.000 0.497 48 P HA -0.329 nan 4.420 nan 0.000 0.222 48 P C 1.579 178.757 177.300 -0.203 0.000 1.159 48 P CA 3.016 65.923 63.100 -0.321 0.000 0.920 48 P CB 0.040 31.608 31.700 -0.220 0.000 0.793 49 A N -1.666 121.078 122.820 -0.126 0.000 2.070 49 A HA -0.158 4.163 4.320 0.001 0.000 0.220 49 A C 2.148 179.720 177.584 -0.019 0.000 1.159 49 A CA 1.679 53.667 52.037 -0.082 0.000 0.656 49 A CB -1.376 17.574 19.000 -0.083 0.000 0.800 49 A HN 0.163 nan 8.150 nan 0.000 0.453 50 M N -1.274 118.337 119.600 0.018 0.000 2.296 50 M HA -0.129 4.352 4.480 0.001 0.000 0.265 50 M C 1.775 178.126 176.300 0.084 0.000 1.064 50 M CA 1.142 56.461 55.300 0.032 0.000 1.109 50 M CB -0.602 31.998 32.600 -0.000 0.000 1.396 50 M HN 0.552 nan 8.290 nan 0.000 0.430 51 H N -0.627 118.402 119.070 -0.067 0.000 2.456 51 H HA -0.050 4.507 4.556 0.001 0.000 0.296 51 H C 1.519 176.806 175.328 -0.070 0.000 1.079 51 H CA 1.471 57.487 56.048 -0.054 0.000 1.322 51 H CB 0.187 29.931 29.762 -0.030 0.000 1.388 51 H HN 0.377 nan 8.280 nan 0.000 0.538 52 V N -1.977 117.966 119.914 0.049 0.000 3.085 52 V HA 0.609 4.730 4.120 0.001 0.000 0.345 52 V C 0.509 176.539 176.094 -0.107 0.000 1.397 52 V CA -0.295 61.981 62.300 -0.040 0.000 1.165 52 V CB 0.026 31.825 31.823 -0.039 0.000 1.153 52 V HN 0.232 nan 8.190 nan 0.000 0.495 53 A N -0.634 122.128 122.820 -0.097 0.000 2.294 53 A HA 0.737 5.057 4.320 0.001 0.000 0.330 53 A C 0.618 178.103 177.584 -0.165 0.000 1.133 53 A CA -0.335 51.635 52.037 -0.111 0.000 0.836 53 A CB 0.731 19.710 19.000 -0.035 0.000 1.190 53 A HN 0.484 nan 8.150 nan 0.000 0.492 54 H N 0.229 119.298 119.070 -0.001 0.000 2.357 54 H HA 0.046 4.602 4.556 0.000 0.000 0.301 54 H C 0.506 175.817 175.328 -0.029 0.000 1.082 54 H CA 1.784 57.828 56.048 -0.006 0.000 1.342 54 H CB 0.134 29.902 29.762 0.010 0.000 1.389 54 H HN 0.552 nan 8.280 nan 0.000 0.511 55 R N -0.620 119.922 120.500 0.070 0.000 2.740 55 R HA 0.528 4.869 4.340 0.001 0.000 0.273 55 R C -1.177 175.049 176.300 -0.124 0.000 0.998 55 R CA -0.622 55.450 56.100 -0.048 0.000 0.900 55 R CB 2.679 32.952 30.300 -0.045 0.000 1.223 55 R HN -0.034 nan 8.270 nan 0.000 0.466 56 S N 0.759 116.296 115.700 -0.271 0.000 2.570 56 S HA 0.597 5.067 4.470 0.001 0.000 0.286 56 S C -1.282 173.000 174.600 -0.530 0.000 1.099 56 S CA -0.892 57.149 58.200 -0.265 0.000 0.913 56 S CB 1.692 64.797 63.200 -0.158 0.000 1.085 56 S HN 0.446 nan 8.310 nan 0.000 0.480 57 H N 0.016 119.069 119.070 -0.029 0.000 2.930 57 H HA 0.544 5.101 4.556 0.001 0.000 0.371 57 H C -1.433 173.872 175.328 -0.039 0.000 1.169 57 H CA -0.527 55.505 56.048 -0.027 0.000 1.157 57 H CB 1.806 31.556 29.762 -0.020 0.000 1.789 57 H HN 0.330 nan 8.280 nan 0.000 0.547 58 V N 4.637 124.613 119.914 0.102 0.000 2.407 58 V HA 0.435 4.555 4.120 0.001 0.000 0.291 58 V C 0.257 176.380 176.094 0.049 0.000 1.018 58 V CA -0.504 61.821 62.300 0.042 0.000 0.842 58 V CB 1.292 33.127 31.823 0.020 0.000 0.996 58 V HN 0.629 nan 8.190 nan 0.000 0.426 59 I N 1.212 121.802 120.570 0.035 0.000 3.263 59 I HA 0.650 4.820 4.170 0.001 0.000 0.314 59 I C -0.892 175.238 176.117 0.021 0.000 1.269 59 I CA -1.001 60.313 61.300 0.023 0.000 0.942 59 I CB 2.423 40.428 38.000 0.007 0.000 1.305 59 I HN 0.414 nan 8.210 nan 0.000 0.474 60 N N 2.693 121.401 118.700 0.014 0.000 2.415 60 N HA 0.346 5.087 4.740 0.001 0.000 0.246 60 N C 0.272 175.785 175.510 0.006 0.000 1.078 60 N CA -0.295 52.763 53.050 0.013 0.000 0.942 60 N CB 0.885 39.377 38.487 0.008 0.000 1.140 60 N HN 0.776 nan 8.380 nan 0.000 0.501 61 M N 2.879 122.485 119.600 0.009 0.000 2.549 61 M HA -0.053 4.427 4.480 0.001 0.000 0.260 61 M C 1.129 177.428 176.300 -0.003 0.000 1.076 61 M CA 0.886 56.188 55.300 0.002 0.000 1.090 61 M CB 0.173 32.776 32.600 0.005 0.000 1.418 61 M HN 0.451 nan 8.290 nan 0.000 0.486 62 L N -0.406 120.816 121.223 -0.001 0.000 2.607 62 L HA 0.088 4.428 4.340 0.001 0.000 0.228 62 L C 0.351 177.217 176.870 -0.007 0.000 1.123 62 L CA -0.123 54.714 54.840 -0.005 0.000 0.890 62 L CB 0.190 42.247 42.059 -0.004 0.000 1.103 62 L HN 0.061 nan 8.230 nan 0.000 0.468 63 D N -0.266 120.130 120.400 -0.007 0.000 2.428 63 D HA 0.147 4.787 4.640 0.001 0.000 0.221 63 D C 1.256 177.548 176.300 -0.015 0.000 1.123 63 D CA -0.078 53.916 54.000 -0.010 0.000 0.869 63 D CB 1.732 42.528 40.800 -0.008 0.000 1.032 63 D HN 0.096 nan 8.370 nan 0.000 0.506 64 G N 3.510 112.301 108.800 -0.016 0.000 2.442 64 G HA2 -0.288 3.673 3.960 0.001 0.000 0.219 64 G HA3 -0.288 3.673 3.960 0.001 0.000 0.219 64 G C 1.157 176.044 174.900 -0.023 0.000 1.141 64 G CA 0.496 45.584 45.100 -0.019 0.000 0.763 64 G HN 0.480 nan 8.290 nan 0.000 0.554 65 D N 1.025 121.413 120.400 -0.021 0.000 2.117 65 D HA -0.040 4.600 4.640 0.001 0.000 0.197 65 D C 2.847 179.130 176.300 -0.029 0.000 0.987 65 D CA 1.258 55.243 54.000 -0.024 0.000 0.829 65 D CB -0.530 40.259 40.800 -0.019 0.000 0.961 65 D HN 0.312 nan 8.370 nan 0.000 0.460 66 A N 0.832 123.636 122.820 -0.026 0.000 1.902 66 A HA -0.152 4.169 4.320 0.001 0.000 0.217 66 A C 2.160 179.719 177.584 -0.041 0.000 1.181 66 A CA 0.991 53.010 52.037 -0.031 0.000 0.623 66 A CB -0.705 18.282 19.000 -0.021 0.000 0.818 66 A HN 0.214 nan 8.150 nan 0.000 0.443 67 L N 0.047 121.249 121.223 -0.035 0.000 2.017 67 L HA -0.140 4.200 4.340 0.001 0.000 0.208 67 L C 2.508 179.348 176.870 -0.050 0.000 1.073 67 L CA 2.504 57.320 54.840 -0.040 0.000 0.745 67 L CB -0.699 41.341 42.059 -0.031 0.000 0.894 67 L HN 0.515 nan 8.230 nan 0.000 0.432 68 R N -0.678 119.795 120.500 -0.045 0.000 2.091 68 R HA -0.175 4.165 4.340 0.001 0.000 0.238 68 R C 2.378 178.643 176.300 -0.059 0.000 1.136 68 R CA 1.601 57.672 56.100 -0.049 0.000 0.959 68 R CB -0.194 30.082 30.300 -0.040 0.000 0.856 68 R HN 0.371 nan 8.270 nan 0.000 0.437 69 R N -0.143 120.320 120.500 -0.061 0.000 2.081 69 R HA -0.107 4.233 4.340 0.001 0.000 0.235 69 R C 2.358 178.593 176.300 -0.109 0.000 1.131 69 R CA 1.534 57.590 56.100 -0.074 0.000 0.960 69 R CB -0.577 29.681 30.300 -0.069 0.000 0.856 69 R HN 0.161 nan 8.270 nan 0.000 0.436 70 V N 0.725 120.563 119.914 -0.128 0.000 2.453 70 V HA -0.152 3.969 4.120 0.001 0.000 0.247 70 V C 2.113 178.120 176.094 -0.146 0.000 1.048 70 V CA 1.385 63.568 62.300 -0.195 0.000 1.049 70 V CB 0.087 31.782 31.823 -0.214 0.000 0.672 70 V HN 0.107 nan 8.190 nan 0.000 0.457 71 V N 0.128 119.982 119.914 -0.099 0.000 2.358 71 V HA -0.215 3.905 4.120 0.001 0.000 0.246 71 V C 2.431 178.474 176.094 -0.086 0.000 1.047 71 V CA 2.322 64.572 62.300 -0.083 0.000 1.035 71 V CB -0.617 31.164 31.823 -0.070 0.000 0.658 71 V HN 0.639 nan 8.190 nan 0.000 0.452 72 E N -0.217 119.934 120.200 -0.082 0.000 2.106 72 E HA -0.231 4.120 4.350 0.001 0.000 0.192 72 E C 2.128 178.683 176.600 -0.076 0.000 0.984 72 E CA 1.265 57.621 56.400 -0.074 0.000 0.806 72 E CB -0.180 29.483 29.700 -0.062 0.000 0.750 72 E HN 0.452 nan 8.360 nan 0.000 0.458 73 L N 1.343 122.511 121.223 -0.092 0.000 2.027 73 L HA -0.147 4.194 4.340 0.001 0.000 0.206 73 L C 1.911 178.740 176.870 -0.067 0.000 1.074 73 L CA 1.784 56.571 54.840 -0.088 0.000 0.745 73 L CB 0.024 41.997 42.059 -0.143 0.000 0.898 73 L HN -0.060 nan 8.230 nan 0.000 0.433 74 E N 0.044 120.199 120.200 -0.075 0.000 2.400 74 E HA -0.043 4.308 4.350 0.001 0.000 0.195 74 E C 0.189 176.751 176.600 -0.063 0.000 1.012 74 E CA 0.179 56.557 56.400 -0.037 0.000 0.875 74 E CB 0.134 29.832 29.700 -0.003 0.000 0.859 74 E HN 0.449 nan 8.360 nan 0.000 0.498 75 K N 1.286 121.630 120.400 -0.093 0.000 3.311 75 K HA -0.157 4.163 4.320 0.001 0.000 0.270 75 K C -2.447 174.021 176.600 -0.221 0.000 0.927 75 K CA 0.279 56.479 56.287 -0.145 0.000 0.706 75 K CB -1.355 31.060 32.500 -0.141 0.000 1.418 75 K HN 0.230 nan 8.250 nan 0.000 0.459 76 P HA -0.009 nan 4.420 nan 0.000 0.272 76 P C 0.066 177.204 177.300 -0.270 0.000 1.230 76 P CA 0.104 63.117 63.100 -0.146 0.000 0.788 76 P CB 0.582 32.265 31.700 -0.029 0.000 0.949 77 H N -0.447 118.606 119.070 -0.028 0.000 2.448 77 H HA 0.109 4.665 4.556 0.001 0.000 0.292 77 H C -0.016 175.058 175.328 -0.424 0.000 1.035 77 H CA 1.395 57.320 56.048 -0.205 0.000 1.349 77 H CB -0.207 29.438 29.762 -0.196 0.000 1.425 77 H HN 0.403 nan 8.280 nan 0.000 0.539 78 Y N -0.561 119.773 120.300 0.055 0.000 2.512 78 Y HA 0.380 4.930 4.550 0.001 0.000 0.348 78 Y C -0.790 175.042 175.900 -0.113 0.000 0.990 78 Y CA -1.159 56.905 58.100 -0.060 0.000 1.033 78 Y CB 2.181 40.553 38.460 -0.146 0.000 1.259 78 Y HN -0.093 nan 8.280 nan 0.000 0.461 79 I N 3.164 123.740 120.570 0.010 0.000 2.389 79 I HA 0.565 4.735 4.170 0.001 0.000 0.288 79 I C -1.534 174.519 176.117 -0.107 0.000 0.999 79 I CA -0.823 60.453 61.300 -0.041 0.000 1.129 79 I CB 0.743 38.720 38.000 -0.039 0.000 1.288 79 I HN 0.406 nan 8.210 nan 0.000 0.444 80 V N 9.382 129.219 119.914 -0.128 0.000 2.284 80 V HA 0.389 4.510 4.120 0.001 0.000 0.274 80 V C -2.288 173.778 176.094 -0.046 0.000 1.023 80 V CA -1.553 60.656 62.300 -0.152 0.000 0.808 80 V CB 0.883 32.552 31.823 -0.257 0.000 1.035 80 V HN 0.606 nan 8.190 nan 0.000 0.445 81 P HA 0.275 nan 4.420 nan 0.000 0.278 81 P C 0.434 177.725 177.300 -0.014 0.000 1.238 81 P CA -0.158 62.930 63.100 -0.021 0.000 0.794 81 P CB 1.518 33.204 31.700 -0.024 0.000 0.955 82 E N 1.976 122.166 120.200 -0.016 0.000 2.413 82 E HA 0.095 4.446 4.350 0.001 0.000 0.203 82 E C 0.529 177.111 176.600 -0.031 0.000 0.957 82 E CA 0.176 56.562 56.400 -0.022 0.000 0.950 82 E CB 0.286 29.975 29.700 -0.020 0.000 0.957 82 E HN 0.477 nan 8.360 nan 0.000 0.497 83 I N -3.151 117.405 120.570 -0.023 0.000 3.145 83 I HA 0.405 4.575 4.170 0.001 0.000 0.313 83 I C 0.383 176.491 176.117 -0.016 0.000 1.122 83 I CA -0.854 60.434 61.300 -0.020 0.000 0.987 83 I CB 1.905 39.900 38.000 -0.010 0.000 1.236 83 I HN -0.273 nan 8.210 nan 0.000 0.453 84 E N 1.769 121.962 120.200 -0.013 0.000 2.158 84 E HA 0.114 4.464 4.350 0.001 0.000 0.191 84 E C 0.953 177.550 176.600 -0.005 0.000 0.982 84 E CA 0.843 57.239 56.400 -0.006 0.000 0.823 84 E CB 0.139 29.838 29.700 -0.002 0.000 0.766 84 E HN 0.713 nan 8.360 nan 0.000 0.468 85 A N 2.398 125.214 122.820 -0.006 0.000 2.990 85 A HA 0.320 4.640 4.320 0.001 0.000 0.282 85 A C 0.128 177.709 177.584 -0.004 0.000 1.688 85 A CA -0.066 51.968 52.037 -0.005 0.000 1.391 85 A CB -1.142 17.854 19.000 -0.006 0.000 1.112 85 A HN 0.315 nan 8.150 nan 0.000 0.588 86 I N -2.925 117.641 120.570 -0.006 0.000 3.095 86 I HA 0.756 4.926 4.170 0.001 0.000 0.310 86 I C 0.190 176.301 176.117 -0.009 0.000 1.196 86 I CA -1.431 59.864 61.300 -0.007 0.000 0.985 86 I CB 2.140 40.135 38.000 -0.010 0.000 1.250 86 I HN 0.177 nan 8.210 nan 0.000 0.446 87 A N 2.317 125.130 122.820 -0.011 0.000 3.051 87 A HA 0.237 4.557 4.320 0.001 0.000 0.275 87 A C 1.455 179.031 177.584 -0.015 0.000 1.900 87 A CA 0.381 52.410 52.037 -0.013 0.000 1.496 87 A CB -1.384 17.607 19.000 -0.015 0.000 1.013 87 A HN 0.924 nan 8.150 nan 0.000 0.611 88 T N -1.414 113.133 114.554 -0.012 0.000 2.803 88 T HA -0.177 4.173 4.350 0.001 0.000 0.269 88 T C 1.070 175.762 174.700 -0.014 0.000 1.052 88 T CA 1.738 63.830 62.100 -0.012 0.000 1.136 88 T CB -0.289 68.574 68.868 -0.008 0.000 0.864 88 T HN 0.479 nan 8.240 nan 0.000 0.467 89 D N 0.702 121.094 120.400 -0.014 0.000 2.144 89 D HA 0.005 4.645 4.640 0.001 0.000 0.200 89 D C 1.898 178.188 176.300 -0.017 0.000 0.978 89 D CA 0.963 54.954 54.000 -0.015 0.000 0.833 89 D CB -0.383 40.408 40.800 -0.014 0.000 0.961 89 D HN 0.369 nan 8.370 nan 0.000 0.470 90 M N 0.248 119.837 119.600 -0.019 0.000 2.175 90 M HA -0.017 4.463 4.480 0.001 0.000 0.264 90 M C 1.779 178.064 176.300 -0.025 0.000 1.063 90 M CA 1.102 56.389 55.300 -0.022 0.000 1.119 90 M CB -0.346 32.240 32.600 -0.023 0.000 1.377 90 M HN -0.069 nan 8.290 nan 0.000 0.415 91 L N -0.746 120.463 121.223 -0.023 0.000 2.083 91 L HA -0.226 4.115 4.340 0.001 0.000 0.209 91 L C 2.371 179.225 176.870 -0.025 0.000 1.083 91 L CA 1.237 56.062 54.840 -0.026 0.000 0.752 91 L CB -0.728 41.317 42.059 -0.023 0.000 0.899 91 L HN 0.325 nan 8.230 nan 0.000 0.433 92 I N -0.629 119.928 120.570 -0.021 0.000 2.226 92 I HA -0.310 3.860 4.170 0.001 0.000 0.245 92 I C 2.700 178.804 176.117 -0.023 0.000 1.100 92 I CA 1.051 62.339 61.300 -0.020 0.000 1.374 92 I CB -0.130 37.860 38.000 -0.016 0.000 1.057 92 I HN 0.311 nan 8.210 nan 0.000 0.413 93 Q N 1.240 121.026 119.800 -0.024 0.000 2.020 93 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 93 Q C 2.134 178.116 176.000 -0.031 0.000 0.982 93 Q CA 1.882 57.670 55.803 -0.025 0.000 0.838 93 Q CB -0.491 28.232 28.738 -0.024 0.000 0.899 93 Q HN 0.461 nan 8.270 nan 0.000 0.423 94 L N 0.347 121.549 121.223 -0.034 0.000 2.079 94 L HA -0.193 4.148 4.340 0.001 0.000 0.210 94 L C 2.534 179.378 176.870 -0.045 0.000 1.081 94 L CA 1.810 56.625 54.840 -0.041 0.000 0.752 94 L CB -0.536 41.496 42.059 -0.045 0.000 0.896 94 L HN 0.420 nan 8.230 nan 0.000 0.433 95 E N 0.490 120.666 120.200 -0.040 0.000 2.072 95 E HA -0.243 4.107 4.350 0.001 0.000 0.191 95 E C 1.972 178.549 176.600 -0.039 0.000 0.985 95 E CA 1.256 57.630 56.400 -0.042 0.000 0.801 95 E CB 0.077 29.755 29.700 -0.035 0.000 0.750 95 E HN 0.506 nan 8.360 nan 0.000 0.452 96 E N 0.417 120.597 120.200 -0.033 0.000 2.110 96 E HA -0.185 4.165 4.350 0.001 0.000 0.193 96 E C 1.668 178.249 176.600 -0.033 0.000 0.988 96 E CA 1.182 57.564 56.400 -0.030 0.000 0.804 96 E CB -0.004 29.681 29.700 -0.025 0.000 0.745 96 E HN 0.362 nan 8.360 nan 0.000 0.458 97 E N -0.704 119.474 120.200 -0.036 0.000 2.516 97 E HA -0.025 4.325 4.350 0.001 0.000 0.199 97 E C 0.920 177.494 176.600 -0.044 0.000 1.069 97 E CA 0.340 56.717 56.400 -0.038 0.000 0.876 97 E CB 0.266 29.943 29.700 -0.039 0.000 0.843 97 E HN 0.412 nan 8.360 nan 0.000 0.530 98 G N 0.971 109.742 108.800 -0.048 0.000 2.184 98 G HA2 -0.229 3.732 3.960 0.001 0.000 0.206 98 G HA3 -0.229 3.732 3.960 0.001 0.000 0.206 98 G C -0.072 174.783 174.900 -0.075 0.000 0.995 98 G CA -0.196 44.871 45.100 -0.055 0.000 0.651 98 G HN 0.192 nan 8.290 nan 0.000 0.511 99 L N 1.776 122.952 121.223 -0.078 0.000 2.349 99 L HA 0.591 4.932 4.340 0.001 0.000 0.275 99 L C 0.445 177.255 176.870 -0.100 0.000 1.115 99 L CA -0.515 54.266 54.840 -0.098 0.000 0.820 99 L CB 0.866 42.874 42.059 -0.084 0.000 1.135 99 L HN 0.280 nan 8.230 nan 0.000 0.445 100 N N 3.593 122.205 118.700 -0.146 0.000 2.415 100 N HA 0.307 5.048 4.740 0.001 0.000 0.246 100 N C -1.296 174.178 175.510 -0.060 0.000 1.078 100 N CA -0.615 52.361 53.050 -0.123 0.000 0.942 100 N CB 0.650 38.990 38.487 -0.245 0.000 1.140 100 N HN 0.469 nan 8.380 nan 0.000 0.501 101 V N 4.181 124.070 119.914 -0.041 0.000 2.406 101 V HA 0.203 4.323 4.120 0.001 0.000 0.272 101 V C 0.245 176.319 176.094 -0.034 0.000 1.043 101 V CA -0.709 61.568 62.300 -0.039 0.000 0.915 101 V CB 1.333 33.135 31.823 -0.035 0.000 0.988 101 V HN 0.341 nan 8.190 nan 0.000 0.466 102 V N 8.472 128.339 119.914 -0.078 0.000 2.465 102 V HA 0.261 4.381 4.120 0.001 0.000 0.279 102 V C -0.991 175.074 176.094 -0.049 0.000 1.045 102 V CA -1.027 61.218 62.300 -0.093 0.000 0.938 102 V CB 1.715 33.343 31.823 -0.325 0.000 0.986 102 V HN 0.781 nan 8.190 nan 0.000 0.467 103 P HA 0.036 nan 4.420 nan 0.000 0.221 103 P C 0.236 177.565 177.300 0.048 0.000 1.155 103 P CA 0.704 63.825 63.100 0.035 0.000 0.812 103 P CB 0.274 32.010 31.700 0.059 0.000 0.801 104 C N -4.374 114.947 119.300 0.035 0.000 3.302 104 C HA 0.772 5.232 4.460 0.001 0.000 0.347 104 C C 1.704 176.703 174.990 0.014 0.000 1.218 104 C CA -0.246 58.784 59.018 0.020 0.000 1.234 104 C CB 0.705 28.457 27.740 0.020 0.000 1.551 104 C HN 0.159 nan 8.230 nan 0.000 0.501 105 A N 1.129 123.948 122.820 -0.001 0.000 1.933 105 A HA -0.105 4.216 4.320 0.001 0.000 0.218 105 A C 2.333 179.921 177.584 0.007 0.000 1.175 105 A CA 2.039 54.074 52.037 -0.004 0.000 0.628 105 A CB -0.655 18.337 19.000 -0.013 0.000 0.814 105 A HN 1.050 nan 8.150 nan 0.000 0.444 106 R N -0.238 120.269 120.500 0.012 0.000 2.081 106 R HA -0.092 4.248 4.340 0.001 0.000 0.235 106 R C 2.211 178.533 176.300 0.037 0.000 1.131 106 R CA 1.554 57.665 56.100 0.018 0.000 0.960 106 R CB -0.456 29.853 30.300 0.016 0.000 0.856 106 R HN 0.398 nan 8.270 nan 0.000 0.436 107 A N 0.240 123.097 122.820 0.061 0.000 1.933 107 A HA -0.171 4.150 4.320 0.001 0.000 0.218 107 A C 2.227 179.853 177.584 0.069 0.000 1.175 107 A CA 2.028 54.126 52.037 0.101 0.000 0.628 107 A CB -0.962 18.142 19.000 0.172 0.000 0.814 107 A HN 0.689 nan 8.150 nan 0.000 0.444 108 T N -1.941 112.635 114.554 0.036 0.000 2.857 108 T HA -0.100 4.250 4.350 0.001 0.000 0.266 108 T C 1.856 176.566 174.700 0.016 0.000 1.048 108 T CA 1.570 63.681 62.100 0.018 0.000 1.139 108 T CB -0.202 68.666 68.868 0.000 0.000 0.874 108 T HN 0.488 nan 8.240 nan 0.000 0.455 109 K N 1.074 121.482 120.400 0.014 0.000 2.025 109 K HA 0.109 4.429 4.320 0.001 0.000 0.207 109 K C 2.317 178.923 176.600 0.011 0.000 1.049 109 K CA 1.062 57.353 56.287 0.007 0.000 0.933 109 K CB -0.571 31.930 32.500 0.002 0.000 0.714 109 K HN 0.375 nan 8.250 nan 0.000 0.438 110 L N 0.687 121.923 121.223 0.022 0.000 2.079 110 L HA -0.150 4.190 4.340 0.001 0.000 0.210 110 L C 2.216 179.109 176.870 0.039 0.000 1.081 110 L CA 1.812 56.668 54.840 0.026 0.000 0.752 110 L CB -0.659 41.422 42.059 0.036 0.000 0.896 110 L HN 0.475 nan 8.230 nan 0.000 0.433 111 T N -3.711 110.873 114.554 0.051 0.000 3.086 111 T HA 0.059 4.409 4.350 0.001 0.000 0.250 111 T C 1.461 176.184 174.700 0.037 0.000 1.074 111 T CA 0.239 62.374 62.100 0.059 0.000 0.988 111 T CB -0.098 68.818 68.868 0.080 0.000 0.988 111 T HN 0.342 nan 8.240 nan 0.000 0.530 112 M N 1.252 120.865 119.600 0.021 0.000 2.492 112 M HA 0.271 4.751 4.480 0.001 0.000 0.262 112 M C 0.279 176.586 176.300 0.011 0.000 1.090 112 M CA 0.373 55.680 55.300 0.012 0.000 1.110 112 M CB -0.381 32.221 32.600 0.003 0.000 1.407 112 M HN 0.242 nan 8.290 nan 0.000 0.470 113 N N 0.123 118.831 118.700 0.014 0.000 2.242 113 N HA 0.335 5.076 4.740 0.001 0.000 0.292 113 N C -0.296 175.235 175.510 0.036 0.000 1.125 113 N CA -0.848 52.212 53.050 0.017 0.000 0.783 113 N CB 1.052 39.537 38.487 -0.004 0.000 1.558 113 N HN 0.134 nan 8.380 nan 0.000 0.472 114 R N 0.477 121.025 120.500 0.079 0.000 2.152 114 R HA -0.104 4.236 4.340 0.001 0.000 0.232 114 R C 1.231 177.617 176.300 0.143 0.000 1.117 114 R CA 1.420 57.604 56.100 0.140 0.000 0.981 114 R CB 0.003 30.438 30.300 0.225 0.000 0.870 114 R HN 0.766 nan 8.270 nan 0.000 0.451 115 E N -0.055 120.124 120.200 -0.035 0.000 2.077 115 E HA -0.144 4.207 4.350 0.001 0.000 0.193 115 E C 2.028 178.532 176.600 -0.161 0.000 0.989 115 E CA 1.235 57.411 56.400 -0.373 0.000 0.800 115 E CB -0.125 29.123 29.700 -0.753 0.000 0.746 115 E HN 0.426 nan 8.360 nan 0.000 0.452 116 G N 1.328 110.077 108.800 -0.085 0.000 2.480 116 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 116 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 116 G C 1.541 176.443 174.900 0.004 0.000 1.200 116 G CA 0.943 46.020 45.100 -0.038 0.000 0.782 116 G HN 0.336 nan 8.290 nan 0.000 0.554 117 I N 0.520 121.115 120.570 0.042 0.000 2.252 117 I HA 0.001 4.171 4.170 0.001 0.000 0.245 117 I C 2.621 178.798 176.117 0.101 0.000 1.102 117 I CA 1.391 62.742 61.300 0.086 0.000 1.385 117 I CB -0.261 37.823 38.000 0.141 0.000 1.064 117 I HN 0.128 nan 8.210 nan 0.000 0.414 118 R N 0.886 121.439 120.500 0.088 0.000 2.073 118 R HA -0.087 4.254 4.340 0.001 0.000 0.234 118 R C 2.389 178.673 176.300 -0.027 0.000 1.134 118 R CA 1.729 57.835 56.100 0.010 0.000 0.952 118 R CB -0.489 29.734 30.300 -0.128 0.000 0.850 118 R HN 0.319 nan 8.270 nan 0.000 0.433 119 R N -0.107 120.411 120.500 0.030 0.000 2.092 119 R HA -0.103 4.238 4.340 0.001 0.000 0.231 119 R C 2.254 178.589 176.300 0.058 0.000 1.119 119 R CA 1.392 57.547 56.100 0.090 0.000 0.970 119 R CB -0.628 29.719 30.300 0.078 0.000 0.864 119 R HN 0.234 nan 8.270 nan 0.000 0.440 120 L N 0.858 122.093 121.223 0.020 0.000 1.994 120 L HA -0.124 4.216 4.340 0.001 0.000 0.208 120 L C 2.339 179.186 176.870 -0.038 0.000 1.071 120 L CA 2.072 56.907 54.840 -0.008 0.000 0.745 120 L CB -0.597 41.450 42.059 -0.021 0.000 0.892 120 L HN 0.100 nan 8.230 nan 0.000 0.431 121 A N -0.411 122.368 122.820 -0.068 0.000 1.858 121 A HA -0.124 4.197 4.320 0.001 0.000 0.216 121 A C 2.410 179.963 177.584 -0.050 0.000 1.190 121 A CA 2.190 54.126 52.037 -0.168 0.000 0.617 121 A CB -1.322 17.480 19.000 -0.330 0.000 0.827 121 A HN 0.615 nan 8.150 nan 0.000 0.443 122 A N -0.657 122.196 122.820 0.056 0.000 1.898 122 A HA -0.032 4.288 4.320 0.001 0.000 0.214 122 A C 1.952 179.616 177.584 0.134 0.000 1.183 122 A CA 1.514 53.638 52.037 0.145 0.000 0.622 122 A CB -0.367 18.817 19.000 0.308 0.000 0.824 122 A HN 0.617 nan 8.150 nan 0.000 0.444 123 E N -0.349 119.930 120.200 0.131 0.000 2.057 123 E HA -0.077 4.273 4.350 0.001 0.000 0.190 123 E C 2.037 178.667 176.600 0.050 0.000 0.969 123 E CA 1.027 57.489 56.400 0.104 0.000 0.812 123 E CB -0.134 29.643 29.700 0.128 0.000 0.777 123 E HN 0.674 nan 8.360 nan 0.000 0.455 124 E N 0.813 121.029 120.200 0.028 0.000 2.051 124 E HA -0.055 4.295 4.350 0.001 0.000 0.189 124 E C 2.066 178.658 176.600 -0.014 0.000 0.979 124 E CA 0.726 57.129 56.400 0.004 0.000 0.803 124 E CB 0.093 29.790 29.700 -0.005 0.000 0.761 124 E HN 0.192 nan 8.360 nan 0.000 0.451 125 L N 0.281 121.483 121.223 -0.035 0.000 2.509 125 L HA 0.052 4.392 4.340 0.001 0.000 0.222 125 L C 0.387 177.233 176.870 -0.041 0.000 1.123 125 L CA 0.122 54.928 54.840 -0.057 0.000 0.856 125 L CB -0.183 41.808 42.059 -0.114 0.000 0.985 125 L HN 0.096 nan 8.230 nan 0.000 0.456 126 Q N 0.685 120.478 119.800 -0.012 0.000 2.453 126 Q HA -0.182 4.158 4.340 0.001 0.000 0.294 126 Q C -0.453 175.549 176.000 0.003 0.000 1.295 126 Q CA 0.333 56.141 55.803 0.008 0.000 0.853 126 Q CB -1.692 27.052 28.738 0.009 0.000 1.193 126 Q HN 0.483 nan 8.270 nan 0.000 0.461 127 L N 0.974 122.188 121.223 -0.015 0.000 2.399 127 L HA 0.463 4.804 4.340 0.001 0.000 0.266 127 L C -1.635 175.274 176.870 0.064 0.000 1.114 127 L CA -2.124 52.708 54.840 -0.013 0.000 0.804 127 L CB 0.122 42.113 42.059 -0.113 0.000 1.146 127 L HN -0.078 nan 8.230 nan 0.000 0.451 128 P HA 0.181 nan 4.420 nan 0.000 0.276 128 P C -0.680 176.730 177.300 0.184 0.000 1.235 128 P CA -0.178 62.993 63.100 0.119 0.000 0.772 128 P CB 1.097 32.854 31.700 0.096 0.000 0.871 129 T N -1.237 113.440 114.554 0.205 0.000 2.841 129 T HA 0.541 4.891 4.350 0.001 0.000 0.296 129 T C 0.116 174.956 174.700 0.233 0.000 1.166 129 T CA -0.701 61.546 62.100 0.245 0.000 1.007 129 T CB 0.766 69.801 68.868 0.278 0.000 1.253 129 T HN 0.355 nan 8.240 nan 0.000 0.511 130 S N 0.990 116.835 115.700 0.242 0.000 2.587 130 S HA 0.428 4.899 4.470 0.001 0.000 0.260 130 S C 0.699 175.438 174.600 0.232 0.000 1.353 130 S CA -0.072 58.249 58.200 0.203 0.000 0.995 130 S CB -0.470 62.845 63.200 0.191 0.000 0.912 130 S HN 1.333 nan 8.310 nan 0.000 0.568 131 T N -0.546 114.086 114.554 0.131 0.000 2.868 131 T HA 0.532 4.882 4.350 0.001 0.000 0.292 131 T C -0.460 174.311 174.700 0.119 0.000 1.028 131 T CA -0.454 61.679 62.100 0.056 0.000 1.059 131 T CB -0.083 68.762 68.868 -0.037 0.000 0.991 131 T HN 1.099 nan 8.240 nan 0.000 0.531 132 Y N -2.020 118.241 120.300 -0.064 0.000 2.624 132 Y HA 0.777 5.328 4.550 0.001 0.000 0.334 132 Y C -0.962 174.831 175.900 -0.178 0.000 1.155 132 Y CA -1.642 56.366 58.100 -0.154 0.000 1.046 132 Y CB 1.503 39.837 38.460 -0.211 0.000 1.316 132 Y HN 0.779 nan 8.280 nan 0.000 0.457 133 R N 1.517 121.934 120.500 -0.138 0.000 2.584 133 R HA 0.531 4.872 4.340 0.001 0.000 0.276 133 R C -2.089 174.102 176.300 -0.181 0.000 1.046 133 R CA -0.795 55.236 56.100 -0.116 0.000 0.906 133 R CB 2.193 32.451 30.300 -0.071 0.000 1.215 133 R HN 0.635 nan 8.270 nan 0.000 0.449 134 F N 0.995 121.058 119.950 0.188 0.000 2.399 134 F HA 0.718 5.246 4.527 0.001 0.000 0.328 134 F C 0.476 176.375 175.800 0.164 0.000 1.084 134 F CA -0.325 57.782 58.000 0.178 0.000 1.053 134 F CB 1.919 41.014 39.000 0.159 0.000 1.209 134 F HN 0.508 nan 8.300 nan 0.000 0.502 135 A N 1.132 124.183 122.820 0.386 0.000 2.488 135 A HA 0.529 4.850 4.320 0.001 0.000 0.298 135 A C -0.937 176.853 177.584 0.345 0.000 1.044 135 A CA -0.665 51.568 52.037 0.327 0.000 0.693 135 A CB 1.090 20.307 19.000 0.361 0.000 1.272 135 A HN 0.722 nan 8.150 nan 0.000 0.402 136 D N 0.033 120.597 120.400 0.272 0.000 2.479 136 D HA 0.244 4.884 4.640 0.001 0.000 0.218 136 D C 0.203 176.680 176.300 0.295 0.000 1.177 136 D CA 0.631 54.796 54.000 0.275 0.000 0.830 136 D CB 0.155 41.066 40.800 0.184 0.000 1.014 136 D HN 0.653 nan 8.370 nan 0.000 0.503 137 S N -1.776 114.046 115.700 0.202 0.000 2.579 137 S HA 0.336 4.807 4.470 0.001 0.000 0.272 137 S C 0.649 174.907 174.600 -0.570 0.000 1.141 137 S CA -0.767 57.417 58.200 -0.027 0.000 0.843 137 S CB 2.252 65.443 63.200 -0.016 0.000 1.122 137 S HN -0.083 nan 8.310 nan 0.000 0.468 138 E N 1.233 120.799 120.200 -1.056 0.000 2.085 138 E HA -0.176 4.175 4.350 0.001 0.000 0.194 138 E C 1.939 178.270 176.600 -0.448 0.000 0.994 138 E CA 1.928 57.527 56.400 -1.335 0.000 0.801 138 E CB -0.246 28.768 29.700 -1.143 0.000 0.743 138 E HN 0.778 nan 8.360 nan 0.000 0.453 139 S N 0.403 115.930 115.700 -0.289 0.000 2.368 139 S HA -0.152 4.319 4.470 0.001 0.000 0.225 139 S C 2.102 176.634 174.600 -0.114 0.000 1.030 139 S CA 0.894 59.001 58.200 -0.156 0.000 0.999 139 S CB -0.506 62.632 63.200 -0.103 0.000 0.844 139 S HN 0.339 nan 8.310 nan 0.000 0.459 140 L N -0.177 121.000 121.223 -0.077 0.000 2.217 140 L HA 0.072 4.413 4.340 0.001 0.000 0.211 140 L C 2.442 179.321 176.870 0.016 0.000 1.107 140 L CA 1.206 56.038 54.840 -0.013 0.000 0.783 140 L CB -0.439 41.646 42.059 0.043 0.000 0.919 140 L HN 0.382 nan 8.230 nan 0.000 0.442 141 F N 1.039 120.910 119.950 -0.132 0.000 2.102 141 F HA -0.221 4.306 4.527 0.001 0.000 0.298 141 F C 2.563 178.328 175.800 -0.058 0.000 1.105 141 F CA 1.537 59.504 58.000 -0.054 0.000 1.239 141 F CB -0.336 38.599 39.000 -0.108 0.000 0.991 141 F HN -0.132 nan 8.300 nan 0.000 0.474 142 R N 0.366 120.569 120.500 -0.496 0.000 2.096 142 R HA -0.151 4.189 4.340 0.001 0.000 0.235 142 R C 2.171 178.274 176.300 -0.328 0.000 1.127 142 R CA 1.848 57.645 56.100 -0.505 0.000 0.968 142 R CB -0.545 29.595 30.300 -0.267 0.000 0.861 142 R HN 0.446 nan 8.270 nan 0.000 0.440 143 E N 0.476 120.553 120.200 -0.205 0.000 2.077 143 E HA -0.184 4.167 4.350 0.001 0.000 0.193 143 E C 2.073 178.580 176.600 -0.154 0.000 0.989 143 E CA 1.194 57.509 56.400 -0.141 0.000 0.800 143 E CB -0.115 29.535 29.700 -0.083 0.000 0.746 143 E HN 0.374 nan 8.360 nan 0.000 0.452 144 A N 0.888 123.616 122.820 -0.154 0.000 1.877 144 A HA -0.159 4.161 4.320 0.001 0.000 0.216 144 A C 2.513 179.968 177.584 -0.216 0.000 1.186 144 A CA 1.273 53.229 52.037 -0.134 0.000 0.620 144 A CB -0.733 18.238 19.000 -0.049 0.000 0.822 144 A HN 0.124 nan 8.150 nan 0.000 0.443 145 V N -0.071 119.638 119.914 -0.343 0.000 2.332 145 V HA -0.274 3.846 4.120 0.001 0.000 0.248 145 V C 3.062 178.914 176.094 -0.404 0.000 1.055 145 V CA 2.009 64.051 62.300 -0.430 0.000 1.038 145 V CB -1.282 30.198 31.823 -0.570 0.000 0.651 145 V HN 0.626 nan 8.190 nan 0.000 0.450 146 A N -0.283 122.364 122.820 -0.289 0.000 1.933 146 A HA -0.294 4.027 4.320 0.001 0.000 0.218 146 A C 2.078 179.564 177.584 -0.163 0.000 1.175 146 A CA 2.207 54.129 52.037 -0.192 0.000 0.628 146 A CB -0.626 18.304 19.000 -0.117 0.000 0.814 146 A HN 0.556 nan 8.150 nan 0.000 0.444 147 D N -0.450 119.857 120.400 -0.155 0.000 2.123 147 D HA -0.083 4.558 4.640 0.001 0.000 0.200 147 D C 1.816 178.035 176.300 -0.136 0.000 0.976 147 D CA 0.851 54.778 54.000 -0.122 0.000 0.831 147 D CB -0.093 40.645 40.800 -0.104 0.000 0.974 147 D HN 0.298 nan 8.370 nan 0.000 0.469 148 I N 0.059 120.524 120.570 -0.174 0.000 2.286 148 I HA 0.095 4.266 4.170 0.001 0.000 0.245 148 I C 1.558 177.565 176.117 -0.185 0.000 1.104 148 I CA 1.281 62.480 61.300 -0.169 0.000 1.397 148 I CB -1.336 36.557 38.000 -0.179 0.000 1.072 148 I HN 0.179 nan 8.210 nan 0.000 0.417 149 G N -0.225 108.408 108.800 -0.278 0.000 2.663 149 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 149 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 149 G C -1.041 173.624 174.900 -0.391 0.000 1.288 149 G CA -0.775 44.163 45.100 -0.271 0.000 0.836 149 G HN 0.137 nan 8.290 nan 0.000 0.584 150 Y N 0.928 121.190 120.300 -0.064 0.000 2.361 150 Y HA 0.631 5.182 4.550 0.001 0.000 0.332 150 Y C -0.939 174.928 175.900 -0.055 0.000 1.101 150 Y CA -1.243 56.817 58.100 -0.068 0.000 1.137 150 Y CB 1.400 39.833 38.460 -0.044 0.000 1.207 150 Y HN 0.616 nan 8.280 nan 0.000 0.463 151 P HA 0.506 nan 4.420 nan 0.000 0.278 151 P C -1.037 176.138 177.300 -0.209 0.000 1.258 151 P CA -0.501 62.595 63.100 -0.007 0.000 0.811 151 P CB 1.111 32.761 31.700 -0.083 0.000 1.063 152 C N -1.341 117.765 119.300 -0.324 0.000 3.291 152 C HA 0.796 5.257 4.460 0.001 0.000 0.316 152 C C -0.741 174.040 174.990 -0.349 0.000 1.391 152 C CA -0.966 57.870 59.018 -0.304 0.000 1.394 152 C CB 0.435 28.035 27.740 -0.233 0.000 1.744 152 C HN 0.489 nan 8.230 nan 0.000 0.461 153 I N 1.359 121.815 120.570 -0.191 0.000 2.465 153 I HA 0.597 4.767 4.170 0.001 0.000 0.291 153 I C -0.310 175.830 176.117 0.038 0.000 1.014 153 I CA -0.613 60.639 61.300 -0.080 0.000 1.093 153 I CB 1.771 39.767 38.000 -0.007 0.000 1.267 153 I HN 0.692 nan 8.210 nan 0.000 0.431 154 V N 7.250 127.228 119.914 0.108 0.000 2.472 154 V HA 0.610 4.730 4.120 0.001 0.000 0.290 154 V C -0.727 175.423 176.094 0.094 0.000 1.037 154 V CA -0.189 62.197 62.300 0.143 0.000 0.908 154 V CB 1.545 33.508 31.823 0.233 0.000 0.985 154 V HN 0.802 nan 8.190 nan 0.000 0.454 155 K N 6.323 126.761 120.400 0.063 0.000 2.498 155 K HA 0.579 4.900 4.320 0.001 0.000 0.254 155 K C -3.008 173.596 176.600 0.007 0.000 0.933 155 K CA -1.931 54.376 56.287 0.035 0.000 0.806 155 K CB 1.930 34.462 32.500 0.055 0.000 1.301 155 K HN 0.313 nan 8.250 nan 0.000 0.432 156 P HA -0.090 nan 4.420 nan 0.000 0.269 156 P C 1.041 178.353 177.300 0.020 0.000 1.209 156 P CA -0.464 62.603 63.100 -0.056 0.000 0.776 156 P CB 0.529 32.169 31.700 -0.100 0.000 0.876 157 V N -0.156 119.792 119.914 0.057 0.000 2.809 157 V HA -0.010 4.110 4.120 0.001 0.000 0.256 157 V C 0.973 177.098 176.094 0.052 0.000 1.080 157 V CA 1.440 63.805 62.300 0.107 0.000 1.102 157 V CB -1.054 30.851 31.823 0.137 0.000 0.705 157 V HN 0.443 nan 8.190 nan 0.000 0.475 158 M N 2.338 121.945 119.600 0.013 0.000 2.006 158 M HA 0.604 5.085 4.480 0.001 0.000 0.314 158 M C -0.572 175.718 176.300 -0.017 0.000 0.926 158 M CA 0.072 55.371 55.300 -0.001 0.000 0.906 158 M CB 0.914 33.507 32.600 -0.011 0.000 1.422 158 M HN 0.584 nan 8.290 nan 0.000 0.397 159 S N 1.817 117.512 115.700 -0.009 0.000 2.615 159 S HA 0.886 5.356 4.470 0.001 0.000 0.268 159 S C -0.928 173.668 174.600 -0.006 0.000 1.146 159 S CA -0.386 57.802 58.200 -0.020 0.000 0.818 159 S CB 1.657 64.836 63.200 -0.035 0.000 1.111 159 S HN 0.809 nan 8.310 nan 0.000 0.465 160 S N -0.319 115.376 115.700 -0.008 0.000 2.705 160 S HA 0.789 5.260 4.470 0.001 0.000 0.280 160 S C 0.054 174.659 174.600 0.009 0.000 1.174 160 S CA 0.030 58.229 58.200 -0.001 0.000 0.823 160 S CB 0.619 63.811 63.200 -0.013 0.000 1.162 160 S HN 2.065 nan 8.310 nan 0.000 0.487 161 S N -0.201 115.508 115.700 0.016 0.000 3.402 161 S HA -0.111 4.360 4.470 0.001 0.000 0.329 161 S C 1.344 175.979 174.600 0.059 0.000 1.194 161 S CA 1.635 59.857 58.200 0.036 0.000 0.951 161 S CB -2.028 61.188 63.200 0.028 0.000 0.975 161 S HN 2.505 nan 8.310 nan 0.000 0.574 162 G N -0.738 108.101 108.800 0.066 0.000 2.159 162 G HA2 -0.325 3.636 3.960 0.001 0.000 0.256 162 G HA3 -0.325 3.636 3.960 0.001 0.000 0.256 162 G C -0.077 174.874 174.900 0.085 0.000 0.977 162 G CA 0.458 45.615 45.100 0.094 0.000 0.652 162 G HN 0.512 nan 8.290 nan 0.000 0.531 163 K N 0.446 120.867 120.400 0.035 0.000 2.448 163 K HA 0.479 4.800 4.320 0.001 0.000 0.278 163 K C 1.508 178.048 176.600 -0.100 0.000 1.009 163 K CA 0.464 56.740 56.287 -0.019 0.000 0.995 163 K CB 0.344 32.811 32.500 -0.055 0.000 0.917 163 K HN 1.399 nan 8.250 nan 0.000 0.481 164 G N 1.958 110.579 108.800 -0.298 0.000 2.166 164 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 164 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 164 G C -0.124 174.694 174.900 -0.137 0.000 0.986 164 G CA 0.298 45.027 45.100 -0.618 0.000 0.683 164 G HN 0.575 nan 8.290 nan 0.000 0.527 165 Q N -0.015 119.884 119.800 0.165 0.000 2.222 165 Q HA 0.632 4.972 4.340 0.001 0.000 0.252 165 Q C -0.494 175.712 176.000 0.343 0.000 0.926 165 Q CA -0.040 55.899 55.803 0.226 0.000 0.899 165 Q CB 1.600 30.447 28.738 0.182 0.000 1.250 165 Q HN 0.220 nan 8.270 nan 0.000 0.441 166 T N 1.560 116.273 114.554 0.264 0.000 2.921 166 T HA 0.298 4.649 4.350 0.001 0.000 0.297 166 T C -1.328 173.511 174.700 0.233 0.000 1.013 166 T CA -0.552 61.692 62.100 0.240 0.000 0.990 166 T CB 0.591 69.588 68.868 0.214 0.000 1.023 166 T HN 0.388 nan 8.240 nan 0.000 0.447 167 F N 4.472 124.490 119.950 0.112 0.000 2.405 167 F HA 0.506 5.034 4.527 0.001 0.000 0.358 167 F C -0.163 175.709 175.800 0.119 0.000 1.151 167 F CA -1.130 56.934 58.000 0.106 0.000 1.161 167 F CB -0.045 39.002 39.000 0.080 0.000 1.245 167 F HN 0.444 nan 8.300 nan 0.000 0.545 168 I N 7.738 128.263 120.570 -0.074 0.000 2.322 168 I HA 0.238 4.408 4.170 0.001 0.000 0.292 168 I C 0.860 177.069 176.117 0.153 0.000 1.060 168 I CA -0.053 61.310 61.300 0.106 0.000 1.309 168 I CB 0.996 39.098 38.000 0.170 0.000 1.415 168 I HN 0.640 nan 8.210 nan 0.000 0.492 169 R N 3.386 124.019 120.500 0.221 0.000 2.237 169 R HA 0.148 4.489 4.340 0.001 0.000 0.195 169 R C 0.282 176.553 176.300 -0.049 0.000 0.956 169 R CA 0.283 56.490 56.100 0.179 0.000 1.029 169 R CB 0.276 30.679 30.300 0.172 0.000 0.972 169 R HN 0.786 nan 8.270 nan 0.000 0.493 170 S N -2.150 113.454 115.700 -0.159 0.000 2.587 170 S HA 0.439 4.909 4.470 0.001 0.000 0.269 170 S C 0.338 174.780 174.600 -0.264 0.000 1.154 170 S CA -0.428 57.396 58.200 -0.626 0.000 0.824 170 S CB 1.356 64.337 63.200 -0.366 0.000 1.118 170 S HN -0.014 nan 8.310 nan 0.000 0.462 171 A N 0.649 123.276 122.820 -0.321 0.000 2.084 171 A HA -0.084 4.236 4.320 0.001 0.000 0.221 171 A C 1.798 179.402 177.584 0.033 0.000 1.161 171 A CA 2.034 54.074 52.037 0.005 0.000 0.653 171 A CB -1.152 17.846 19.000 -0.004 0.000 0.802 171 A HN 0.907 nan 8.150 nan 0.000 0.457 172 E N -0.530 119.664 120.200 -0.010 0.000 2.118 172 E HA -0.226 4.125 4.350 0.001 0.000 0.195 172 E C 1.917 178.558 176.600 0.068 0.000 0.992 172 E CA 1.432 57.845 56.400 0.021 0.000 0.804 172 E CB -0.107 29.595 29.700 0.003 0.000 0.741 172 E HN 0.806 nan 8.360 nan 0.000 0.458 173 Q N -0.069 119.789 119.800 0.097 0.000 2.444 173 Q HA 0.026 4.367 4.340 0.001 0.000 0.206 173 Q C 1.957 178.088 176.000 0.218 0.000 0.948 173 Q CA -0.029 55.859 55.803 0.142 0.000 0.946 173 Q CB 0.217 29.047 28.738 0.153 0.000 1.027 173 Q HN 0.300 nan 8.270 nan 0.000 0.513 174 L N 0.383 121.746 121.223 0.233 0.000 2.013 174 L HA -0.286 4.054 4.340 0.001 0.000 0.212 174 L C 2.521 179.638 176.870 0.411 0.000 1.073 174 L CA 1.493 56.540 54.840 0.344 0.000 0.753 174 L CB -0.688 41.505 42.059 0.224 0.000 0.890 174 L HN 0.281 nan 8.230 nan 0.000 0.432 175 A N -0.839 122.141 122.820 0.266 0.000 1.877 175 A HA -0.263 4.057 4.320 0.001 0.000 0.216 175 A C 2.231 179.968 177.584 0.255 0.000 1.186 175 A CA 1.790 53.979 52.037 0.253 0.000 0.620 175 A CB -0.534 18.565 19.000 0.166 0.000 0.822 175 A HN 0.378 nan 8.150 nan 0.000 0.443 176 Q N -0.232 119.685 119.800 0.195 0.000 2.119 176 Q HA 0.027 4.367 4.340 0.001 0.000 0.201 176 Q C 2.114 178.227 176.000 0.187 0.000 0.972 176 Q CA 1.913 57.810 55.803 0.157 0.000 0.847 176 Q CB -0.745 28.048 28.738 0.092 0.000 0.903 176 Q HN 0.554 nan 8.270 nan 0.000 0.433 177 A N 0.294 123.251 122.820 0.228 0.000 1.908 177 A HA -0.202 4.118 4.320 0.001 0.000 0.218 177 A C 2.002 179.650 177.584 0.108 0.000 1.181 177 A CA 1.501 53.674 52.037 0.227 0.000 0.627 177 A CB -1.370 17.819 19.000 0.315 0.000 0.818 177 A HN 0.758 nan 8.150 nan 0.000 0.445 178 W N 0.950 122.174 121.300 -0.126 0.000 2.354 178 W HA -0.194 4.467 4.660 0.001 0.000 0.315 178 W C 2.095 178.535 176.519 -0.132 0.000 1.206 178 W CA 2.139 59.272 57.345 -0.354 0.000 1.290 178 W CB -0.378 28.910 29.460 -0.286 0.000 1.152 178 W HN 0.406 nan 8.180 nan 0.000 0.489 179 K N -0.130 120.283 120.400 0.021 0.000 1.987 179 K HA -0.350 3.971 4.320 0.001 0.000 0.216 179 K C 2.221 178.754 176.600 -0.112 0.000 1.051 179 K CA 2.349 58.607 56.287 -0.049 0.000 0.942 179 K CB -1.374 31.188 32.500 0.104 0.000 0.722 179 K HN 0.089 nan 8.250 nan 0.000 0.444 180 Y N 0.730 120.955 120.300 -0.124 0.000 2.181 180 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 180 Y C 1.978 177.774 175.900 -0.172 0.000 1.179 180 Y CA 1.727 59.762 58.100 -0.109 0.000 1.179 180 Y CB -0.548 37.886 38.460 -0.043 0.000 0.973 180 Y HN 0.282 nan 8.280 nan 0.000 0.519 181 A N -0.733 121.907 122.820 -0.301 0.000 1.968 181 A HA -0.130 4.190 4.320 0.001 0.000 0.217 181 A C 2.019 179.299 177.584 -0.507 0.000 1.169 181 A CA 1.294 53.082 52.037 -0.414 0.000 0.638 181 A CB -0.389 18.366 19.000 -0.408 0.000 0.812 181 A HN 0.440 nan 8.150 nan 0.000 0.446 182 Q N 0.004 119.430 119.800 -0.624 0.000 2.224 182 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 182 Q C 1.863 177.657 176.000 -0.343 0.000 0.970 182 Q CA 1.363 56.828 55.803 -0.565 0.000 0.865 182 Q CB -0.458 27.909 28.738 -0.619 0.000 0.922 182 Q HN 0.808 nan 8.270 nan 0.000 0.445 183 Q N -0.371 119.236 119.800 -0.322 0.000 2.437 183 Q HA 0.041 4.381 4.340 0.001 0.000 0.210 183 Q C 0.714 176.558 176.000 -0.260 0.000 0.972 183 Q CA 0.712 56.365 55.803 -0.250 0.000 0.903 183 Q CB 0.166 28.760 28.738 -0.240 0.000 0.967 183 Q HN 0.218 nan 8.270 nan 0.000 0.486 191 R N 0.875 121.401 120.500 0.043 0.000 2.459 191 R HA 0.580 4.920 4.340 0.001 0.000 0.281 191 R C -0.245 176.123 176.300 0.112 0.000 1.050 191 R CA 0.158 56.335 56.100 0.127 0.000 1.055 191 R CB 1.422 31.799 30.300 0.129 0.000 1.045 191 R HN 0.574 nan 8.270 nan 0.000 0.495 192 V N 1.335 121.375 119.914 0.211 0.000 3.102 192 V HA 0.626 4.747 4.120 0.001 0.000 0.312 192 V C -0.559 175.695 176.094 0.266 0.000 1.135 192 V CA -1.098 61.307 62.300 0.175 0.000 1.022 192 V CB 1.931 33.814 31.823 0.100 0.000 1.056 192 V HN 0.797 nan 8.190 nan 0.000 0.436 193 I N 1.444 122.100 120.570 0.142 0.000 2.493 193 I HA 0.712 4.882 4.170 0.001 0.000 0.298 193 I C -1.134 174.984 176.117 0.002 0.000 0.998 193 I CA -0.949 60.307 61.300 -0.073 0.000 1.137 193 I CB 1.986 39.875 38.000 -0.185 0.000 1.310 193 I HN 0.602 nan 8.210 nan 0.000 0.445 194 V N 6.963 126.853 119.914 -0.040 0.000 2.350 194 V HA 0.404 4.524 4.120 0.001 0.000 0.285 194 V C -0.456 175.619 176.094 -0.033 0.000 1.014 194 V CA -0.559 61.755 62.300 0.023 0.000 0.831 194 V CB 1.307 33.160 31.823 0.050 0.000 1.000 194 V HN 0.698 nan 8.190 nan 0.000 0.433 195 E N 2.645 122.837 120.200 -0.014 0.000 2.195 195 E HA 0.602 4.953 4.350 0.001 0.000 0.271 195 E C 0.345 176.927 176.600 -0.031 0.000 0.923 195 E CA -0.639 55.765 56.400 0.008 0.000 0.790 195 E CB 2.288 32.015 29.700 0.046 0.000 1.155 195 E HN 0.782 nan 8.360 nan 0.000 0.402 196 G N 0.814 109.603 108.800 -0.017 0.000 2.527 196 G HA2 0.232 4.193 3.960 0.001 0.000 0.248 196 G HA3 0.232 4.193 3.960 0.001 0.000 0.248 196 G C -0.128 174.752 174.900 -0.034 0.000 1.231 196 G CA -0.492 44.579 45.100 -0.048 0.000 0.838 196 G HN 0.289 nan 8.290 nan 0.000 0.570 197 V N 1.977 121.851 119.914 -0.067 0.000 2.470 197 V HA 0.097 4.217 4.120 0.001 0.000 0.276 197 V C 0.501 176.572 176.094 -0.039 0.000 1.040 197 V CA -0.387 61.885 62.300 -0.047 0.000 1.008 197 V CB 1.073 32.873 31.823 -0.038 0.000 0.990 197 V HN 0.445 nan 8.190 nan 0.000 0.477 198 V N 6.271 126.141 119.914 -0.072 0.000 2.498 198 V HA 0.262 4.383 4.120 0.001 0.000 0.279 198 V C 0.442 176.450 176.094 -0.144 0.000 1.048 198 V CA -0.702 61.547 62.300 -0.084 0.000 0.967 198 V CB 1.174 32.905 31.823 -0.153 0.000 0.988 198 V HN 0.778 nan 8.190 nan 0.000 0.473 199 K N 5.856 126.185 120.400 -0.118 0.000 2.296 199 K HA 0.387 4.708 4.320 0.001 0.000 0.257 199 K C -0.495 176.005 176.600 -0.167 0.000 1.088 199 K CA -0.155 55.993 56.287 -0.232 0.000 0.980 199 K CB 0.457 32.855 32.500 -0.170 0.000 1.430 199 K HN 0.637 nan 8.250 nan 0.000 0.441 200 F N -0.638 119.219 119.950 -0.156 0.000 2.370 200 F HA 0.310 4.837 4.527 0.001 0.000 0.319 200 F C 0.919 176.680 175.800 -0.064 0.000 1.129 200 F CA -0.834 57.092 58.000 -0.124 0.000 1.109 200 F CB 0.583 39.500 39.000 -0.138 0.000 1.262 200 F HN 0.220 nan 8.300 nan 0.000 0.534 201 D N 0.575 121.061 120.400 0.143 0.000 2.162 201 D HA 0.054 4.695 4.640 0.001 0.000 0.203 201 D C -0.092 176.482 176.300 0.458 0.000 0.967 201 D CA 1.694 55.806 54.000 0.187 0.000 0.840 201 D CB 0.006 40.912 40.800 0.177 0.000 0.972 201 D HN 0.489 nan 8.370 nan 0.000 0.482 202 F N -0.803 119.424 119.950 0.462 0.000 2.770 202 F HA 0.391 4.919 4.527 0.001 0.000 0.313 202 F C -1.309 174.569 175.800 0.130 0.000 1.154 202 F CA -1.428 56.816 58.000 0.407 0.000 0.923 202 F CB 0.952 40.096 39.000 0.240 0.000 1.301 202 F HN -0.274 nan 8.300 nan 0.000 0.449 203 E N 2.227 122.433 120.200 0.010 0.000 2.235 203 E HA 0.838 5.189 4.350 0.001 0.000 0.265 203 E C -1.013 175.437 176.600 -0.250 0.000 0.940 203 E CA -1.010 55.197 56.400 -0.322 0.000 0.819 203 E CB 3.161 32.548 29.700 -0.522 0.000 1.206 203 E HN 0.890 nan 8.360 nan 0.000 0.409 204 I N -2.529 117.909 120.570 -0.220 0.000 3.191 204 I HA 0.549 4.719 4.170 0.001 0.000 0.313 204 I C -1.091 174.989 176.117 -0.062 0.000 1.193 204 I CA -0.991 60.241 61.300 -0.113 0.000 0.968 204 I CB 2.687 40.682 38.000 -0.008 0.000 1.262 204 I HN 0.363 nan 8.210 nan 0.000 0.456 205 T N 4.091 118.604 114.554 -0.067 0.000 2.791 205 T HA 0.509 4.859 4.350 0.001 0.000 0.288 205 T C -0.782 173.826 174.700 -0.152 0.000 0.999 205 T CA -0.222 61.748 62.100 -0.217 0.000 0.952 205 T CB 1.308 69.909 68.868 -0.445 0.000 0.938 205 T HN 0.477 nan 8.240 nan 0.000 0.444 206 L N 5.460 126.612 121.223 -0.118 0.000 2.272 206 L HA 0.487 4.828 4.340 0.001 0.000 0.284 206 L C -0.691 176.185 176.870 0.011 0.000 1.045 206 L CA -0.534 54.289 54.840 -0.029 0.000 0.842 206 L CB 0.051 42.108 42.059 -0.004 0.000 1.224 206 L HN 0.596 nan 8.230 nan 0.000 0.430 207 L N 5.173 126.397 121.223 0.002 0.000 2.485 207 L HA 0.300 4.640 4.340 0.001 0.000 0.279 207 L C 0.131 177.058 176.870 0.094 0.000 1.124 207 L CA 0.170 55.016 54.840 0.011 0.000 0.888 207 L CB -0.073 41.955 42.059 -0.052 0.000 1.217 207 L HN 0.561 nan 8.230 nan 0.000 0.464 208 T N 2.770 117.401 114.554 0.127 0.000 2.792 208 T HA 0.501 4.851 4.350 0.001 0.000 0.280 208 T C -0.090 174.681 174.700 0.118 0.000 0.990 208 T CA -0.506 61.653 62.100 0.098 0.000 0.960 208 T CB 1.886 70.835 68.868 0.136 0.000 0.939 208 T HN 0.168 nan 8.240 nan 0.000 0.439 209 V N 2.738 122.665 119.914 0.022 0.000 2.370 209 V HA 0.561 4.681 4.120 0.001 0.000 0.283 209 V C 0.315 176.460 176.094 0.085 0.000 1.023 209 V CA -0.785 61.576 62.300 0.102 0.000 0.857 209 V CB 1.593 33.428 31.823 0.021 0.000 0.985 209 V HN 0.896 nan 8.190 nan 0.000 0.443 210 S N 3.698 119.516 115.700 0.197 0.000 2.422 210 S HA 0.833 5.303 4.470 0.001 0.000 0.308 210 S C -0.078 174.611 174.600 0.149 0.000 1.097 210 S CA 0.182 58.484 58.200 0.170 0.000 1.099 210 S CB 0.702 64.046 63.200 0.241 0.000 0.976 210 S HN 1.170 nan 8.310 nan 0.000 0.471 211 A N 3.696 126.482 122.820 -0.057 0.000 2.524 211 A HA 0.682 5.003 4.320 0.001 0.000 0.286 211 A C 0.910 178.080 177.584 -0.689 0.000 1.203 211 A CA -0.458 51.279 52.037 -0.502 0.000 0.736 211 A CB 0.501 19.327 19.000 -0.291 0.000 1.322 211 A HN 1.010 nan 8.150 nan 0.000 0.424 212 V N 0.503 119.865 119.914 -0.920 0.000 2.469 212 V HA -0.135 3.985 4.120 0.001 0.000 0.251 212 V C 1.204 177.210 176.094 -0.147 0.000 1.064 212 V CA 2.944 64.972 62.300 -0.453 0.000 1.066 212 V CB -0.642 31.023 31.823 -0.263 0.000 0.667 212 V HN 0.917 nan 8.190 nan 0.000 0.461 213 D N -1.358 118.978 120.400 -0.107 0.000 2.460 213 D HA 0.404 5.045 4.640 0.001 0.000 0.229 213 D C 0.700 177.003 176.300 0.005 0.000 1.170 213 D CA 0.739 54.736 54.000 -0.004 0.000 0.827 213 D CB 0.082 40.909 40.800 0.045 0.000 0.973 213 D HN 0.690 nan 8.370 nan 0.000 0.496 214 G N -0.862 107.913 108.800 -0.041 0.000 2.483 214 G HA2 -0.084 3.876 3.960 0.001 0.000 0.521 214 G HA3 -0.084 3.876 3.960 0.001 0.000 0.521 214 G C -1.192 173.611 174.900 -0.161 0.000 1.278 214 G CA -0.451 44.574 45.100 -0.125 0.000 0.965 214 G HN 0.265 nan 8.290 nan 0.000 0.504 215 V N 2.427 122.155 119.914 -0.310 0.000 2.383 215 V HA 0.564 4.684 4.120 0.001 0.000 0.275 215 V C 0.227 175.884 176.094 -0.729 0.000 1.036 215 V CA -0.485 61.583 62.300 -0.387 0.000 0.889 215 V CB 1.095 32.710 31.823 -0.347 0.000 0.985 215 V HN 0.721 nan 8.190 nan 0.000 0.459 216 H N 4.146 122.886 119.070 -0.550 0.000 2.621 216 H HA 0.584 5.140 4.556 0.001 0.000 0.360 216 H C -1.338 173.568 175.328 -0.702 0.000 1.163 216 H CA -0.426 55.308 56.048 -0.522 0.000 1.194 216 H CB 2.231 31.849 29.762 -0.241 0.000 1.649 216 H HN 0.478 nan 8.280 nan 0.000 0.532 217 F N 0.198 120.200 119.950 0.086 0.000 2.520 217 F HA 0.295 4.822 4.527 0.001 0.000 0.322 217 F C 0.220 176.032 175.800 0.020 0.000 1.103 217 F CA -0.718 57.303 58.000 0.035 0.000 0.926 217 F CB 1.225 40.228 39.000 0.005 0.000 1.154 217 F HN 0.346 nan 8.300 nan 0.000 0.453 218 C N 1.804 121.206 119.300 0.170 0.000 2.443 218 C HA 0.729 5.190 4.460 0.001 0.000 0.369 218 C C 0.810 175.850 174.990 0.083 0.000 1.241 218 C CA -0.797 58.267 59.018 0.077 0.000 2.413 218 C CB 0.664 28.413 27.740 0.014 0.000 2.451 218 C HN 0.947 nan 8.230 nan 0.000 0.595 219 A N 3.674 126.520 122.820 0.043 0.000 2.531 219 A HA 0.399 4.720 4.320 0.001 0.000 0.236 219 A C -2.118 175.479 177.584 0.022 0.000 1.062 219 A CA -0.493 51.566 52.037 0.036 0.000 0.760 219 A CB -0.584 18.433 19.000 0.028 0.000 0.995 219 A HN 0.740 nan 8.150 nan 0.000 0.501 220 P HA 0.155 nan 4.420 nan 0.000 0.264 220 P C -0.687 176.603 177.300 -0.017 0.000 1.183 220 P CA 0.179 63.282 63.100 0.005 0.000 0.763 220 P CB 0.379 32.099 31.700 0.032 0.000 0.807 221 V N 3.764 123.638 119.914 -0.067 0.000 2.370 221 V HA 0.554 4.674 4.120 0.001 0.000 0.283 221 V C 1.017 176.959 176.094 -0.254 0.000 1.023 221 V CA -0.279 61.932 62.300 -0.149 0.000 0.857 221 V CB 1.336 33.073 31.823 -0.144 0.000 0.985 221 V HN 0.735 nan 8.190 nan 0.000 0.443 222 G N 3.190 111.616 108.800 -0.623 0.000 2.462 222 G HA2 0.729 4.690 3.960 0.001 0.000 0.319 222 G HA3 0.729 4.690 3.960 0.001 0.000 0.319 222 G C -0.896 173.084 174.900 -1.533 0.000 1.171 222 G CA -0.370 44.166 45.100 -0.941 0.000 0.920 222 G HN 1.046 nan 8.290 nan 0.000 0.499 223 H N -1.867 116.527 119.070 -1.126 0.000 3.042 223 H HA 0.678 5.235 4.556 0.001 0.000 0.346 223 H C -0.910 174.363 175.328 -0.092 0.000 1.294 223 H CA -1.101 54.492 56.048 -0.757 0.000 1.141 223 H CB 1.550 31.141 29.762 -0.285 0.000 1.872 223 H HN 0.526 nan 8.280 nan 0.000 0.541 224 R N 1.788 122.505 120.500 0.362 0.000 2.387 224 R HA 0.285 4.625 4.340 0.001 0.000 0.314 224 R C -1.071 175.451 176.300 0.370 0.000 0.958 224 R CA -0.850 55.505 56.100 0.425 0.000 0.846 224 R CB 1.280 31.856 30.300 0.460 0.000 1.147 224 R HN 0.693 nan 8.270 nan 0.000 0.447 225 Q N 2.167 122.161 119.800 0.324 0.000 2.226 225 Q HA 0.319 4.659 4.340 0.001 0.000 0.256 225 Q C -0.917 175.197 176.000 0.191 0.000 0.962 225 Q CA -0.394 55.574 55.803 0.274 0.000 0.887 225 Q CB 2.443 31.356 28.738 0.292 0.000 1.282 225 Q HN 0.579 nan 8.270 nan 0.000 0.449 226 E N 1.392 121.680 120.200 0.147 0.000 2.281 226 E HA 0.138 4.488 4.350 0.001 0.000 0.266 226 E C -1.310 175.345 176.600 0.093 0.000 0.893 226 E CA -0.240 56.222 56.400 0.103 0.000 0.798 226 E CB 0.771 30.517 29.700 0.076 0.000 1.245 226 E HN 0.486 nan 8.360 nan 0.000 0.410 227 D N 2.733 123.186 120.400 0.089 0.000 2.800 227 D HA -0.178 4.462 4.640 0.001 0.000 0.232 227 D C 0.712 177.083 176.300 0.119 0.000 1.137 227 D CA 1.439 55.494 54.000 0.093 0.000 0.718 227 D CB -1.480 39.365 40.800 0.074 0.000 1.084 227 D HN 0.983 nan 8.370 nan 0.000 0.432 228 G N -0.031 108.854 108.800 0.142 0.000 2.212 228 G HA2 -0.332 3.629 3.960 0.001 0.000 0.267 228 G HA3 -0.332 3.629 3.960 0.001 0.000 0.267 228 G C -0.075 174.915 174.900 0.150 0.000 1.002 228 G CA 0.762 45.962 45.100 0.166 0.000 0.729 228 G HN 0.605 nan 8.290 nan 0.000 0.517 229 D N -1.129 119.353 120.400 0.137 0.000 2.350 229 D HA 0.503 5.144 4.640 0.001 0.000 0.245 229 D C 0.325 176.721 176.300 0.160 0.000 1.036 229 D CA -0.953 53.122 54.000 0.125 0.000 0.848 229 D CB 0.640 41.487 40.800 0.078 0.000 1.307 229 D HN 0.279 nan 8.370 nan 0.000 0.469 230 Y N 3.383 123.713 120.300 0.049 0.000 2.511 230 Y HA 0.255 4.805 4.550 0.001 0.000 0.332 230 Y C 0.521 176.472 175.900 0.085 0.000 1.177 230 Y CA 0.194 58.330 58.100 0.061 0.000 1.422 230 Y CB 0.801 39.245 38.460 -0.027 0.000 1.271 230 Y HN 0.268 nan 8.280 nan 0.000 0.550 231 R N 2.896 123.354 120.500 -0.070 0.000 2.197 231 R HA 0.260 4.601 4.340 0.001 0.000 0.188 231 R C -0.495 175.743 176.300 -0.105 0.000 1.015 231 R CA 0.368 56.373 56.100 -0.159 0.000 1.132 231 R CB 0.014 30.335 30.300 0.035 0.000 1.134 231 R HN 0.798 nan 8.270 nan 0.000 0.560 232 E N -0.132 120.220 120.200 0.253 0.000 2.367 232 E HA 0.410 4.761 4.350 0.001 0.000 0.273 232 E C -1.184 175.769 176.600 0.587 0.000 0.903 232 E CA -0.531 56.127 56.400 0.431 0.000 0.764 232 E CB 2.501 32.480 29.700 0.464 0.000 1.252 232 E HN 0.097 nan 8.360 nan 0.000 0.446 233 S N 0.182 116.191 115.700 0.515 0.000 2.588 233 S HA 0.863 5.334 4.470 0.001 0.000 0.275 233 S C -1.666 173.113 174.600 0.299 0.000 1.130 233 S CA -1.073 57.197 58.200 0.117 0.000 0.855 233 S CB 0.943 64.095 63.200 -0.081 0.000 1.116 233 S HN 0.639 nan 8.310 nan 0.000 0.472 234 W N 0.077 121.455 121.300 0.130 0.000 3.074 234 W HA 0.813 5.473 4.660 0.001 0.000 0.332 234 W C -1.419 175.136 176.519 0.059 0.000 1.253 234 W CA -0.757 56.641 57.345 0.087 0.000 1.180 234 W CB 1.057 30.558 29.460 0.068 0.000 1.445 234 W HN 0.923 nan 8.180 nan 0.000 0.573 235 Q N 1.885 121.854 119.800 0.282 0.000 2.353 235 Q HA 0.449 4.790 4.340 0.001 0.000 0.275 235 Q C -2.880 173.219 176.000 0.165 0.000 1.029 235 Q CA -1.961 53.940 55.803 0.162 0.000 0.848 235 Q CB 3.544 32.326 28.738 0.073 0.000 1.390 235 Q HN 0.244 nan 8.270 nan 0.000 0.401 236 P HA 0.126 nan 4.420 nan 0.000 0.281 236 P C -1.418 175.983 177.300 0.168 0.000 1.249 236 P CA -0.433 62.734 63.100 0.112 0.000 0.810 236 P CB 0.914 32.657 31.700 0.072 0.000 1.008 237 Q N 1.907 121.787 119.800 0.134 0.000 2.294 237 Q HA 0.122 4.463 4.340 0.001 0.000 0.257 237 Q C -0.352 175.662 176.000 0.023 0.000 0.955 237 Q CA -0.028 55.854 55.803 0.132 0.000 0.936 237 Q CB 0.280 29.058 28.738 0.067 0.000 1.188 237 Q HN 0.217 nan 8.270 nan 0.000 0.420 238 Q N 3.893 123.665 119.800 -0.045 0.000 2.311 238 Q HA 0.253 4.593 4.340 0.001 0.000 0.272 238 Q C -0.546 175.437 176.000 -0.029 0.000 1.012 238 Q CA 0.794 56.572 55.803 -0.042 0.000 0.891 238 Q CB 0.677 29.375 28.738 -0.067 0.000 1.201 238 Q HN 0.766 nan 8.270 nan 0.000 0.391 239 M N 0.323 119.974 119.600 0.084 0.000 2.520 239 M HA 0.227 4.707 4.480 0.001 0.000 0.280 239 M C -0.136 176.239 176.300 0.124 0.000 1.232 239 M CA -0.800 54.623 55.300 0.204 0.000 0.892 239 M CB 2.273 35.008 32.600 0.226 0.000 1.728 239 M HN 0.618 nan 8.290 nan 0.000 0.475 240 S N 0.456 116.232 115.700 0.127 0.000 2.589 240 S HA 0.309 4.780 4.470 0.001 0.000 0.265 240 S C -2.147 172.481 174.600 0.046 0.000 1.342 240 S CA -0.785 57.459 58.200 0.074 0.000 1.005 240 S CB 0.183 63.422 63.200 0.066 0.000 0.909 240 S HN 0.485 nan 8.310 nan 0.000 0.555 241 P HA -0.056 nan 4.420 nan 0.000 0.217 241 P C 1.605 178.905 177.300 -0.000 0.000 1.150 241 P CA 0.391 63.497 63.100 0.011 0.000 0.832 241 P CB -0.067 31.639 31.700 0.009 0.000 0.787 242 L N -0.114 121.113 121.223 0.007 0.000 2.056 242 L HA -0.022 4.318 4.340 0.001 0.000 0.207 242 L C 2.280 179.145 176.870 -0.007 0.000 1.078 242 L CA 1.926 56.766 54.840 -0.001 0.000 0.749 242 L CB -1.668 40.395 42.059 0.007 0.000 0.901 242 L HN -0.118 nan 8.230 nan 0.000 0.433 243 A N -0.819 122.006 122.820 0.008 0.000 1.902 243 A HA -0.196 4.124 4.320 0.001 0.000 0.217 243 A C 2.236 179.808 177.584 -0.021 0.000 1.181 243 A CA 1.816 53.854 52.037 0.003 0.000 0.623 243 A CB -0.961 18.059 19.000 0.034 0.000 0.818 243 A HN 0.455 nan 8.150 nan 0.000 0.443 244 L N 0.256 121.468 121.223 -0.019 0.000 2.017 244 L HA -0.176 4.164 4.340 0.001 0.000 0.208 244 L C 2.342 179.134 176.870 -0.129 0.000 1.073 244 L CA 2.742 57.544 54.840 -0.063 0.000 0.745 244 L CB -0.612 41.420 42.059 -0.045 0.000 0.894 244 L HN 0.628 nan 8.230 nan 0.000 0.432 245 E N -0.554 119.588 120.200 -0.097 0.000 2.077 245 E HA -0.268 4.082 4.350 0.001 0.000 0.193 245 E C 2.308 178.838 176.600 -0.116 0.000 0.989 245 E CA 1.243 57.575 56.400 -0.114 0.000 0.800 245 E CB -0.092 29.569 29.700 -0.065 0.000 0.746 245 E HN 0.510 nan 8.360 nan 0.000 0.452 246 R N 0.019 120.472 120.500 -0.078 0.000 2.092 246 R HA -0.066 4.275 4.340 0.001 0.000 0.231 246 R C 2.431 178.682 176.300 -0.083 0.000 1.119 246 R CA 1.060 57.122 56.100 -0.064 0.000 0.970 246 R CB -0.256 30.022 30.300 -0.036 0.000 0.864 246 R HN 0.188 nan 8.270 nan 0.000 0.440 247 A N 1.089 123.846 122.820 -0.104 0.000 1.898 247 A HA -0.207 4.114 4.320 0.001 0.000 0.216 247 A C 2.018 179.484 177.584 -0.196 0.000 1.181 247 A CA 1.179 53.147 52.037 -0.116 0.000 0.620 247 A CB -0.327 18.607 19.000 -0.110 0.000 0.819 247 A HN 0.314 nan 8.150 nan 0.000 0.442 248 Q N -0.506 119.083 119.800 -0.351 0.000 2.119 248 Q HA -0.192 4.148 4.340 0.001 0.000 0.201 248 Q C 1.968 177.812 176.000 -0.260 0.000 0.972 248 Q CA 1.600 57.001 55.803 -0.670 0.000 0.847 248 Q CB -0.187 27.885 28.738 -1.109 0.000 0.903 248 Q HN 0.775 nan 8.270 nan 0.000 0.433 249 E N 0.632 120.745 120.200 -0.145 0.000 2.051 249 E HA -0.183 4.168 4.350 0.001 0.000 0.192 249 E C 1.970 178.548 176.600 -0.037 0.000 0.991 249 E CA 0.985 57.354 56.400 -0.052 0.000 0.799 249 E CB -0.103 29.568 29.700 -0.048 0.000 0.748 249 E HN 0.338 nan 8.360 nan 0.000 0.449 250 I N 1.152 121.691 120.570 -0.052 0.000 2.142 250 I HA -0.297 3.873 4.170 0.001 0.000 0.240 250 I C 2.575 178.666 176.117 -0.045 0.000 1.078 250 I CA 1.090 62.360 61.300 -0.050 0.000 1.343 250 I CB -0.349 37.640 38.000 -0.019 0.000 1.046 250 I HN 0.099 nan 8.210 nan 0.000 0.405 251 A N 0.691 123.514 122.820 0.006 0.000 1.908 251 A HA -0.267 4.053 4.320 0.001 0.000 0.218 251 A C 2.442 180.061 177.584 0.058 0.000 1.181 251 A CA 1.947 54.024 52.037 0.066 0.000 0.627 251 A CB -0.714 18.387 19.000 0.167 0.000 0.818 251 A HN 0.391 nan 8.150 nan 0.000 0.445 252 R N -0.086 120.498 120.500 0.141 0.000 2.073 252 R HA -0.170 4.171 4.340 0.001 0.000 0.234 252 R C 2.101 178.372 176.300 -0.048 0.000 1.134 252 R CA 1.963 58.112 56.100 0.081 0.000 0.952 252 R CB -0.287 30.113 30.300 0.167 0.000 0.850 252 R HN 0.518 nan 8.270 nan 0.000 0.433 253 K N -0.183 120.181 120.400 -0.059 0.000 2.063 253 K HA -0.110 4.210 4.320 0.001 0.000 0.208 253 K C 2.060 178.566 176.600 -0.156 0.000 1.048 253 K CA 1.641 57.868 56.287 -0.100 0.000 0.928 253 K CB -0.106 32.333 32.500 -0.103 0.000 0.713 253 K HN 0.035 nan 8.250 nan 0.000 0.442 254 V N 1.238 121.032 119.914 -0.200 0.000 2.261 254 V HA -0.248 3.873 4.120 0.001 0.000 0.246 254 V C 2.365 178.291 176.094 -0.280 0.000 1.047 254 V CA 2.011 64.157 62.300 -0.256 0.000 1.015 254 V CB -0.457 31.192 31.823 -0.289 0.000 0.642 254 V HN 0.304 nan 8.190 nan 0.000 0.446 255 V N -1.236 118.443 119.914 -0.392 0.000 2.343 255 V HA -0.230 3.891 4.120 0.001 0.000 0.247 255 V C 2.168 178.007 176.094 -0.424 0.000 1.051 255 V CA 2.099 63.953 62.300 -0.743 0.000 1.036 255 V CB -0.804 30.373 31.823 -1.076 0.000 0.654 255 V HN 0.464 nan 8.190 nan 0.000 0.451 256 L N 0.466 121.548 121.223 -0.236 0.000 2.141 256 L HA 0.025 4.366 4.340 0.001 0.000 0.209 256 L C 3.039 179.854 176.870 -0.091 0.000 1.094 256 L CA 1.416 56.183 54.840 -0.122 0.000 0.763 256 L CB -0.869 41.142 42.059 -0.080 0.000 0.908 256 L HN 0.453 nan 8.230 nan 0.000 0.437 257 A N 0.206 122.960 122.820 -0.109 0.000 1.898 257 A HA -0.143 4.177 4.320 0.001 0.000 0.216 257 A C 2.246 179.803 177.584 -0.044 0.000 1.181 257 A CA 1.269 53.260 52.037 -0.075 0.000 0.620 257 A CB -0.583 18.360 19.000 -0.094 0.000 0.819 257 A HN 0.335 nan 8.150 nan 0.000 0.442 258 L N -1.229 119.966 121.223 -0.046 0.000 2.056 258 L HA 0.120 4.460 4.340 0.001 0.000 0.207 258 L C 1.435 178.359 176.870 0.089 0.000 1.078 258 L CA 0.734 55.604 54.840 0.051 0.000 0.749 258 L CB -0.957 41.196 42.059 0.156 0.000 0.901 258 L HN 0.680 nan 8.230 nan 0.000 0.433 259 G N -1.214 107.629 108.800 0.071 0.000 2.712 259 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 0.056 175.066 174.900 0.183 0.000 1.321 259 G CA -0.501 44.649 45.100 0.083 0.000 0.813 259 G HN 0.808 nan 8.290 nan 0.000 0.599 260 G N -0.812 108.040 108.800 0.087 0.000 2.758 260 G HA2 0.275 4.235 3.960 0.001 0.000 0.686 260 G HA3 0.275 4.235 3.960 0.001 0.000 0.686 260 G C -0.318 174.725 174.900 0.239 0.000 1.389 260 G CA 0.180 45.300 45.100 0.034 0.000 0.845 260 G HN 1.884 nan 8.290 nan 0.000 0.572 261 Y N 0.571 120.984 120.300 0.188 0.000 2.309 261 Y HA 0.618 5.168 4.550 0.001 0.000 0.327 261 Y C 1.283 177.300 175.900 0.194 0.000 1.172 261 Y CA 0.013 58.229 58.100 0.195 0.000 1.280 261 Y CB 1.252 39.794 38.460 0.136 0.000 1.234 261 Y HN 1.776 nan 8.280 nan 0.000 0.512 262 G N 1.082 110.124 108.800 0.403 0.000 2.359 262 G HA2 0.257 4.217 3.960 0.001 0.000 0.293 262 G HA3 0.257 4.217 3.960 0.001 0.000 0.293 262 G C -2.390 172.733 174.900 0.371 0.000 1.300 262 G CA -1.183 44.100 45.100 0.304 0.000 0.888 262 G HN 0.679 nan 8.290 nan 0.000 0.541 263 L N -0.200 121.277 121.223 0.424 0.000 2.309 263 L HA 0.885 5.226 4.340 0.001 0.000 0.282 263 L C -1.117 175.739 176.870 -0.023 0.000 1.036 263 L CA -0.901 54.057 54.840 0.197 0.000 0.806 263 L CB 0.805 42.898 42.059 0.057 0.000 1.220 263 L HN 0.418 nan 8.230 nan 0.000 0.429 264 F N 2.120 122.078 119.950 0.012 0.000 2.522 264 F HA 0.606 5.133 4.527 0.001 0.000 0.324 264 F C 0.749 176.528 175.800 -0.035 0.000 1.077 264 F CA -0.872 57.129 58.000 0.001 0.000 0.944 264 F CB 2.035 41.059 39.000 0.040 0.000 1.175 264 F HN 0.451 nan 8.300 nan 0.000 0.468 265 G N 1.891 110.763 108.800 0.119 0.000 2.655 265 G HA2 0.499 4.460 3.960 0.001 0.000 0.334 265 G HA3 0.499 4.460 3.960 0.001 0.000 0.334 265 G C -1.199 173.645 174.900 -0.093 0.000 1.099 265 G CA -0.469 44.591 45.100 -0.067 0.000 1.075 265 G HN 0.443 nan 8.290 nan 0.000 0.463 266 V N 3.158 123.042 119.914 -0.050 0.000 2.372 266 V HA 0.136 4.257 4.120 0.001 0.000 0.261 266 V C 0.367 176.362 176.094 -0.166 0.000 1.055 266 V CA -0.459 61.838 62.300 -0.006 0.000 0.930 266 V CB 0.502 32.384 31.823 0.099 0.000 1.031 266 V HN 0.689 nan 8.190 nan 0.000 0.479 267 E N 5.878 125.915 120.200 -0.272 0.000 2.223 267 E HA 0.543 4.893 4.350 0.001 0.000 0.282 267 E C -0.852 175.438 176.600 -0.516 0.000 1.046 267 E CA -0.200 55.961 56.400 -0.398 0.000 0.857 267 E CB 1.121 30.578 29.700 -0.404 0.000 1.055 267 E HN 0.533 nan 8.360 nan 0.000 0.409 268 L N 2.688 123.630 121.223 -0.469 0.000 2.371 268 L HA 0.550 4.890 4.340 0.001 0.000 0.262 268 L C -0.851 175.679 176.870 -0.566 0.000 1.006 268 L CA -1.067 53.492 54.840 -0.468 0.000 0.818 268 L CB 1.193 43.130 42.059 -0.202 0.000 1.354 268 L HN 0.401 nan 8.230 nan 0.000 0.415 269 F N 0.823 120.626 119.950 -0.246 0.000 2.469 269 F HA 0.603 5.130 4.527 0.001 0.000 0.332 269 F C -0.012 175.633 175.800 -0.258 0.000 1.103 269 F CA -0.985 56.808 58.000 -0.344 0.000 0.979 269 F CB 1.978 40.838 39.000 -0.233 0.000 1.137 269 F HN -0.088 nan 8.300 nan 0.000 0.463 270 V N 2.235 122.026 119.914 -0.205 0.000 2.417 270 V HA 0.343 4.463 4.120 0.001 0.000 0.291 270 V C -0.700 175.230 176.094 -0.273 0.000 1.024 270 V CA -0.666 61.416 62.300 -0.363 0.000 0.861 270 V CB 1.618 32.945 31.823 -0.826 0.000 0.985 270 V HN 0.883 nan 8.190 nan 0.000 0.436 271 C N 5.200 124.432 119.300 -0.114 0.000 2.621 271 C HA 0.704 5.165 4.460 0.001 0.000 0.272 271 C C 1.344 176.322 174.990 -0.019 0.000 1.119 271 C CA 0.175 59.172 59.018 -0.035 0.000 1.593 271 C CB -0.843 26.907 27.740 0.017 0.000 1.749 271 C HN 1.325 nan 8.230 nan 0.000 0.420 272 G N 3.445 112.241 108.800 -0.007 0.000 2.601 272 G HA2 -0.273 3.688 3.960 0.001 0.000 0.306 272 G HA3 -0.273 3.688 3.960 0.001 0.000 0.306 272 G C 0.512 175.431 174.900 0.032 0.000 1.172 272 G CA 0.949 46.074 45.100 0.041 0.000 0.966 272 G HN 0.494 nan 8.290 nan 0.000 0.542 273 D N 2.449 122.864 120.400 0.024 0.000 2.369 273 D HA 0.233 4.874 4.640 0.001 0.000 0.211 273 D C 0.878 177.181 176.300 0.005 0.000 1.077 273 D CA 0.462 54.474 54.000 0.020 0.000 0.842 273 D CB 0.406 41.218 40.800 0.021 0.000 0.947 273 D HN 0.635 nan 8.370 nan 0.000 0.509 274 E N 0.344 120.544 120.200 0.001 0.000 2.242 274 E HA 0.475 4.826 4.350 0.001 0.000 0.275 274 E C -0.617 175.978 176.600 -0.007 0.000 1.002 274 E CA -0.631 55.772 56.400 0.004 0.000 0.841 274 E CB 2.677 32.387 29.700 0.016 0.000 1.109 274 E HN -0.230 nan 8.360 nan 0.000 0.394 275 V N 3.362 123.279 119.914 0.004 0.000 2.656 275 V HA 0.447 4.567 4.120 0.001 0.000 0.307 275 V C -0.631 175.491 176.094 0.047 0.000 1.051 275 V CA -0.770 61.531 62.300 0.002 0.000 0.893 275 V CB 1.546 33.357 31.823 -0.021 0.000 0.999 275 V HN 0.502 nan 8.190 nan 0.000 0.426 276 I N 3.826 124.440 120.570 0.073 0.000 2.509 276 I HA 0.440 4.610 4.170 0.001 0.000 0.293 276 I C -0.565 175.595 176.117 0.070 0.000 1.020 276 I CA -0.327 61.052 61.300 0.131 0.000 1.088 276 I CB 1.872 40.010 38.000 0.230 0.000 1.267 276 I HN 0.598 nan 8.210 nan 0.000 0.430 277 F N 4.840 124.766 119.950 -0.040 0.000 2.443 277 F HA 0.346 4.873 4.527 0.001 0.000 0.353 277 F C 1.123 176.838 175.800 -0.142 0.000 1.101 277 F CA 0.650 58.584 58.000 -0.110 0.000 1.226 277 F CB 1.349 40.312 39.000 -0.062 0.000 1.140 277 F HN 0.566 nan 8.300 nan 0.000 0.557 278 S N 3.091 118.091 115.700 -1.167 0.000 2.738 278 S HA 0.250 4.721 4.470 0.001 0.000 0.216 278 S C -0.316 173.616 174.600 -1.113 0.000 0.968 278 S CA 0.510 58.144 58.200 -0.943 0.000 0.879 278 S CB -0.198 62.390 63.200 -1.021 0.000 0.837 278 S HN 0.850 nan 8.310 nan 0.000 0.622 279 E N -0.906 118.569 120.200 -1.208 0.000 2.442 279 E HA 0.642 4.993 4.350 0.001 0.000 0.278 279 E C -1.669 174.732 176.600 -0.332 0.000 1.082 279 E CA -1.003 55.009 56.400 -0.647 0.000 0.861 279 E CB 1.620 31.180 29.700 -0.234 0.000 1.462 279 E HN 0.193 nan 8.360 nan 0.000 0.458 280 V N 0.838 120.780 119.914 0.047 0.000 2.891 280 V HA 0.557 4.678 4.120 0.001 0.000 0.304 280 V C -1.544 174.646 176.094 0.160 0.000 1.171 280 V CA 0.023 62.420 62.300 0.162 0.000 0.943 280 V CB 2.207 34.242 31.823 0.354 0.000 1.037 280 V HN 0.915 nan 8.190 nan 0.000 0.427 281 S N 7.124 122.917 115.700 0.155 0.000 2.475 281 S HA 0.607 5.077 4.470 0.001 0.000 0.281 281 S C -2.461 172.172 174.600 0.056 0.000 1.198 281 S CA -1.432 56.828 58.200 0.100 0.000 1.063 281 S CB 1.532 64.796 63.200 0.107 0.000 0.972 281 S HN 0.749 nan 8.310 nan 0.000 0.486 282 P HA 0.247 nan 4.420 nan 0.000 0.212 282 P C -0.407 176.616 177.300 -0.461 0.000 1.816 282 P CA -0.231 62.689 63.100 -0.299 0.000 0.944 282 P CB -0.774 30.869 31.700 -0.096 0.000 1.896 283 R N -1.817 118.437 120.500 -0.411 0.000 3.086 283 R HA 0.401 4.742 4.340 0.001 0.000 0.286 283 R C -3.486 172.574 176.300 -0.400 0.000 0.958 283 R CA -1.883 53.905 56.100 -0.520 0.000 0.822 283 R CB -0.924 29.182 30.300 -0.322 0.000 1.382 283 R HN -0.266 nan 8.270 nan 0.000 0.519 284 P HA -0.017 nan 4.420 nan 0.000 0.267 284 P C -1.031 176.179 177.300 -0.150 0.000 1.200 284 P CA 0.269 63.171 63.100 -0.331 0.000 0.772 284 P CB 0.288 31.767 31.700 -0.369 0.000 0.855 285 H N 2.665 121.590 119.070 -0.241 0.000 2.472 285 H HA 0.080 4.637 4.556 0.001 0.000 0.338 285 H C 0.660 175.872 175.328 -0.193 0.000 1.133 285 H CA -0.470 55.459 56.048 -0.199 0.000 1.216 285 H CB 1.455 31.085 29.762 -0.219 0.000 1.497 285 H HN 0.405 nan 8.280 nan 0.000 0.500 286 D N 1.906 122.002 120.400 -0.507 0.000 2.123 286 D HA -0.226 4.414 4.640 0.001 0.000 0.196 286 D C 1.721 177.744 176.300 -0.462 0.000 0.992 286 D CA 2.076 55.902 54.000 -0.290 0.000 0.833 286 D CB -0.895 39.811 40.800 -0.156 0.000 0.954 286 D HN 0.637 nan 8.370 nan 0.000 0.455 287 T N -2.913 111.264 114.554 -0.627 0.000 2.929 287 T HA 0.008 4.358 4.350 0.001 0.000 0.271 287 T C 2.059 176.553 174.700 -0.343 0.000 1.085 287 T CA 1.045 62.651 62.100 -0.822 0.000 1.125 287 T CB -0.972 67.513 68.868 -0.638 0.000 0.874 287 T HN 0.298 nan 8.240 nan 0.000 0.494 288 G N 0.604 109.302 108.800 -0.171 0.000 2.848 288 G HA2 0.111 4.072 3.960 0.001 0.000 0.208 288 G HA3 0.111 4.072 3.960 0.001 0.000 0.208 288 G C 1.355 176.206 174.900 -0.082 0.000 1.152 288 G CA -0.031 44.982 45.100 -0.145 0.000 0.789 288 G HN 0.489 nan 8.290 nan 0.000 0.531 289 M N 0.092 119.706 119.600 0.023 0.000 2.446 289 M HA -0.042 4.438 4.480 0.001 0.000 0.263 289 M C 2.535 178.937 176.300 0.170 0.000 1.066 289 M CA 0.591 56.012 55.300 0.203 0.000 1.087 289 M CB -0.089 32.687 32.600 0.294 0.000 1.406 289 M HN 0.184 nan 8.290 nan 0.000 0.459 290 V N 0.778 120.754 119.914 0.104 0.000 2.568 290 V HA -0.236 3.884 4.120 0.001 0.000 0.253 290 V C 2.297 178.454 176.094 0.106 0.000 1.072 290 V CA 2.518 64.890 62.300 0.120 0.000 1.084 290 V CB -0.740 31.146 31.823 0.104 0.000 0.676 290 V HN 0.690 nan 8.190 nan 0.000 0.469 291 T N -2.200 112.392 114.554 0.063 0.000 3.098 291 T HA -0.080 4.270 4.350 0.001 0.000 0.266 291 T C 1.695 176.459 174.700 0.107 0.000 1.145 291 T CA 1.438 63.565 62.100 0.046 0.000 1.092 291 T CB -0.553 68.291 68.868 -0.040 0.000 0.908 291 T HN 0.513 nan 8.240 nan 0.000 0.526 292 L N -0.602 120.720 121.223 0.166 0.000 2.275 292 L HA 0.278 4.618 4.340 0.001 0.000 0.215 292 L C 2.368 179.334 176.870 0.160 0.000 1.119 292 L CA 1.017 55.971 54.840 0.190 0.000 0.790 292 L CB -0.245 41.941 42.059 0.211 0.000 0.919 292 L HN 0.336 nan 8.230 nan 0.000 0.443 293 I N -1.940 118.725 120.570 0.157 0.000 4.244 293 I HA -0.074 4.096 4.170 0.001 0.000 0.318 293 I C 2.177 178.433 176.117 0.232 0.000 1.282 293 I CA 0.426 61.823 61.300 0.162 0.000 1.276 293 I CB 0.486 38.563 38.000 0.129 0.000 1.183 293 I HN 0.145 nan 8.210 nan 0.000 0.431 294 S N -0.400 115.418 115.700 0.197 0.000 2.558 294 S HA 0.217 4.687 4.470 0.001 0.000 0.217 294 S C 0.605 175.263 174.600 0.097 0.000 0.975 294 S CA -0.224 58.096 58.200 0.200 0.000 0.912 294 S CB 0.033 63.306 63.200 0.123 0.000 0.776 294 S HN 0.444 nan 8.310 nan 0.000 0.526 295 Q N 0.503 120.322 119.800 0.032 0.000 2.484 295 Q HA 0.287 4.628 4.340 0.001 0.000 0.285 295 Q C -0.251 175.635 176.000 -0.191 0.000 1.097 295 Q CA -0.488 55.158 55.803 -0.263 0.000 0.802 295 Q CB 1.611 30.263 28.738 -0.142 0.000 1.444 295 Q HN 0.260 nan 8.270 nan 0.000 0.429 296 D N 0.418 120.585 120.400 -0.388 0.000 2.117 296 D HA -0.102 4.539 4.640 0.001 0.000 0.198 296 D C 0.271 176.577 176.300 0.011 0.000 0.982 296 D CA 1.228 55.196 54.000 -0.052 0.000 0.828 296 D CB 0.209 40.965 40.800 -0.073 0.000 0.967 296 D HN 0.283 nan 8.370 nan 0.000 0.464 297 L N 1.604 122.796 121.223 -0.052 0.000 2.298 297 L HA 0.272 4.613 4.340 0.001 0.000 0.284 297 L C 0.545 177.399 176.870 -0.027 0.000 1.013 297 L CA -0.814 54.007 54.840 -0.032 0.000 0.824 297 L CB 1.798 43.815 42.059 -0.069 0.000 1.221 297 L HN 0.028 nan 8.230 nan 0.000 0.418 298 S N 0.980 116.696 115.700 0.027 0.000 2.596 298 S HA 0.045 4.515 4.470 0.001 0.000 0.260 298 S C 1.139 175.685 174.600 -0.090 0.000 1.336 298 S CA -0.082 58.135 58.200 0.027 0.000 0.993 298 S CB 0.749 64.065 63.200 0.193 0.000 0.923 298 S HN 0.800 nan 8.310 nan 0.000 0.567 299 E N 0.391 120.419 120.200 -0.286 0.000 2.209 299 E HA -0.184 4.166 4.350 0.001 0.000 0.196 299 E C 1.240 177.588 176.600 -0.419 0.000 0.993 299 E CA 1.216 57.364 56.400 -0.421 0.000 0.819 299 E CB -0.672 28.666 29.700 -0.604 0.000 0.745 299 E HN 0.709 nan 8.360 nan 0.000 0.477 300 F N 1.995 121.949 119.950 0.007 0.000 2.113 300 F HA 0.032 4.559 4.527 0.001 0.000 0.297 300 F C 2.743 178.557 175.800 0.024 0.000 1.103 300 F CA 0.967 58.986 58.000 0.031 0.000 1.248 300 F CB -0.798 38.209 39.000 0.012 0.000 0.999 300 F HN 0.115 nan 8.300 nan 0.000 0.475 301 A N 0.377 123.282 122.820 0.141 0.000 1.933 301 A HA -0.097 4.224 4.320 0.001 0.000 0.218 301 A C 2.236 179.793 177.584 -0.045 0.000 1.175 301 A CA 1.373 53.429 52.037 0.033 0.000 0.628 301 A CB -1.133 17.880 19.000 0.021 0.000 0.814 301 A HN 0.400 nan 8.150 nan 0.000 0.444 302 L N -1.685 119.511 121.223 -0.046 0.000 2.056 302 L HA -0.180 4.160 4.340 0.001 0.000 0.207 302 L C 2.646 179.490 176.870 -0.042 0.000 1.078 302 L CA 1.631 56.424 54.840 -0.079 0.000 0.749 302 L CB -0.629 41.379 42.059 -0.086 0.000 0.901 302 L HN 0.578 nan 8.230 nan 0.000 0.433 303 H N -0.216 118.796 119.070 -0.096 0.000 2.321 303 H HA -0.146 4.411 4.556 0.001 0.000 0.300 303 H C 2.112 177.335 175.328 -0.174 0.000 1.087 303 H CA 1.900 57.931 56.048 -0.029 0.000 1.319 303 H CB -0.185 29.610 29.762 0.056 0.000 1.379 303 H HN -0.019 nan 8.280 nan 0.000 0.501 304 V N 0.919 120.617 119.914 -0.360 0.000 2.255 304 V HA -0.292 3.828 4.120 0.001 0.000 0.247 304 V C 2.721 178.290 176.094 -0.876 0.000 1.051 304 V CA 2.303 64.016 62.300 -0.979 0.000 1.018 304 V CB -0.648 30.891 31.823 -0.474 0.000 0.641 304 V HN 0.412 nan 8.190 nan 0.000 0.445 305 R N 0.137 120.370 120.500 -0.445 0.000 2.094 305 R HA -0.218 4.123 4.340 0.001 0.000 0.239 305 R C 2.285 178.390 176.300 -0.325 0.000 1.137 305 R CA 2.003 57.903 56.100 -0.333 0.000 0.943 305 R CB -0.522 29.641 30.300 -0.229 0.000 0.850 305 R HN 0.490 nan 8.270 nan 0.000 0.433 306 A N 0.963 123.618 122.820 -0.275 0.000 1.858 306 A HA -0.169 4.151 4.320 0.001 0.000 0.216 306 A C 2.019 179.571 177.584 -0.055 0.000 1.190 306 A CA 1.509 53.441 52.037 -0.174 0.000 0.617 306 A CB -0.929 18.041 19.000 -0.050 0.000 0.827 306 A HN 0.626 nan 8.150 nan 0.000 0.443 307 F N 0.103 119.979 119.950 -0.123 0.000 2.269 307 F HA 0.004 4.532 4.527 0.001 0.000 0.301 307 F C 1.420 177.176 175.800 -0.073 0.000 1.082 307 F CA 0.977 58.924 58.000 -0.088 0.000 1.360 307 F CB -0.882 37.949 39.000 -0.282 0.000 1.041 307 F HN 0.087 nan 8.300 nan 0.000 0.512 308 L N 0.673 121.738 121.223 -0.263 0.000 2.551 308 L HA 0.210 4.550 4.340 0.001 0.000 0.228 308 L C 1.930 178.836 176.870 0.061 0.000 1.153 308 L CA 0.820 55.580 54.840 -0.134 0.000 0.851 308 L CB -0.978 40.907 42.059 -0.289 0.000 0.959 308 L HN 0.593 nan 8.230 nan 0.000 0.451 309 G N 0.108 108.955 108.800 0.078 0.000 2.141 309 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 309 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 309 G C 0.120 174.988 174.900 -0.053 0.000 0.982 309 G CA -0.296 44.862 45.100 0.098 0.000 0.662 309 G HN 0.201 nan 8.290 nan 0.000 0.527 310 L N 1.770 122.922 121.223 -0.118 0.000 2.399 310 L HA 0.486 4.826 4.340 0.001 0.000 0.266 310 L C -1.423 175.341 176.870 -0.177 0.000 1.114 310 L CA -2.239 52.523 54.840 -0.130 0.000 0.804 310 L CB 0.976 42.952 42.059 -0.138 0.000 1.146 310 L HN -0.043 nan 8.230 nan 0.000 0.451 311 P HA 0.056 nan 4.420 nan 0.000 0.275 311 P C 0.591 177.773 177.300 -0.197 0.000 1.227 311 P CA -0.318 62.691 63.100 -0.150 0.000 0.781 311 P CB 1.635 33.282 31.700 -0.089 0.000 0.906 312 V N 2.470 122.202 119.914 -0.302 0.000 2.323 312 V HA -0.065 4.056 4.120 0.001 0.000 0.244 312 V C 2.179 178.073 176.094 -0.333 0.000 1.041 312 V CA 2.692 64.724 62.300 -0.447 0.000 1.025 312 V CB -1.627 29.644 31.823 -0.919 0.000 0.656 312 V HN 1.003 nan 8.190 nan 0.000 0.451 313 G N -0.378 108.279 108.800 -0.239 0.000 4.655 313 G HA2 -0.115 3.846 3.960 0.001 0.000 0.220 313 G HA3 -0.115 3.846 3.960 0.001 0.000 0.220 313 G C 0.582 175.462 174.900 -0.034 0.000 1.403 313 G CA -0.001 45.054 45.100 -0.074 0.000 0.931 313 G HN 1.657 nan 8.290 nan 0.000 0.654 314 G N -1.118 107.617 108.800 -0.108 0.000 2.466 314 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 314 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 314 G C -1.692 173.155 174.900 -0.089 0.000 1.460 314 G CA -0.193 44.881 45.100 -0.042 0.000 0.791 314 G HN 1.032 nan 8.290 nan 0.000 0.505 315 I N 0.311 120.846 120.570 -0.059 0.000 2.499 315 I HA 0.509 4.680 4.170 0.001 0.000 0.288 315 I C 0.101 176.159 176.117 -0.098 0.000 1.048 315 I CA -0.747 60.500 61.300 -0.088 0.000 1.062 315 I CB 2.392 40.348 38.000 -0.072 0.000 1.238 315 I HN 0.453 nan 8.210 nan 0.000 0.426 316 R N 4.760 125.161 120.500 -0.165 0.000 2.368 316 R HA 0.372 4.712 4.340 0.001 0.000 0.302 316 R C -0.772 175.308 176.300 -0.367 0.000 1.002 316 R CA -0.490 55.473 56.100 -0.228 0.000 0.929 316 R CB 1.207 31.354 30.300 -0.255 0.000 1.073 316 R HN 0.520 nan 8.270 nan 0.000 0.464 317 Q N 4.100 123.745 119.800 -0.257 0.000 2.333 317 Q HA 0.101 4.441 4.340 0.001 0.000 0.265 317 Q C -0.671 175.252 176.000 -0.128 0.000 0.989 317 Q CA -0.225 55.457 55.803 -0.202 0.000 0.842 317 Q CB 1.327 30.027 28.738 -0.064 0.000 1.262 317 Q HN 0.831 nan 8.270 nan 0.000 0.451 318 Y N 1.636 121.955 120.300 0.031 0.000 2.529 318 Y HA 0.223 4.774 4.550 0.001 0.000 0.290 318 Y C 1.384 177.303 175.900 0.032 0.000 1.177 318 Y CA 0.385 58.503 58.100 0.030 0.000 1.305 318 Y CB 0.784 39.262 38.460 0.030 0.000 1.047 318 Y HN 0.834 nan 8.280 nan 0.000 0.522 319 G N -0.159 108.737 108.800 0.160 0.000 2.353 319 G HA2 -0.103 3.857 3.960 0.001 0.000 0.615 319 G HA3 -0.103 3.857 3.960 0.001 0.000 0.615 319 G C -3.108 171.858 174.900 0.109 0.000 1.280 319 G CA -1.594 43.575 45.100 0.114 0.000 1.000 319 G HN -0.188 nan 8.290 nan 0.000 0.516 320 P HA 0.444 nan 4.420 nan 0.000 0.261 320 P C 0.055 177.421 177.300 0.110 0.000 1.183 320 P CA 1.205 64.361 63.100 0.094 0.000 0.761 320 P CB 0.980 32.717 31.700 0.061 0.000 0.785 321 A N 2.357 125.263 122.820 0.143 0.000 2.609 321 A HA 0.896 5.216 4.320 0.001 0.000 0.291 321 A C -1.494 176.217 177.584 0.211 0.000 1.096 321 A CA -0.298 51.831 52.037 0.154 0.000 0.684 321 A CB 1.724 20.815 19.000 0.151 0.000 1.282 321 A HN 0.550 nan 8.150 nan 0.000 0.412 322 A N -0.100 122.843 122.820 0.205 0.000 2.609 322 A HA 0.915 5.235 4.320 0.001 0.000 0.291 322 A C -0.336 177.387 177.584 0.231 0.000 1.096 322 A CA 0.201 52.401 52.037 0.271 0.000 0.684 322 A CB 1.115 20.281 19.000 0.277 0.000 1.282 322 A HN 2.396 nan 8.150 nan 0.000 0.412 323 S N -0.206 115.660 115.700 0.276 0.000 2.566 323 S HA 0.913 5.384 4.470 0.001 0.000 0.298 323 S C -0.490 174.272 174.600 0.270 0.000 1.083 323 S CA -0.062 58.294 58.200 0.261 0.000 0.978 323 S CB 1.898 65.278 63.200 0.300 0.000 1.073 323 S HN 2.374 nan 8.310 nan 0.000 0.491 324 A N 1.725 124.651 122.820 0.177 0.000 2.402 324 A HA 0.671 4.992 4.320 0.001 0.000 0.291 324 A C -0.071 177.518 177.584 0.008 0.000 1.051 324 A CA -0.614 51.481 52.037 0.097 0.000 0.716 324 A CB 0.972 20.024 19.000 0.087 0.000 1.223 324 A HN 1.958 nan 8.150 nan 0.000 0.425 325 V N 0.864 120.709 119.914 -0.116 0.000 2.924 325 V HA 0.546 4.666 4.120 0.001 0.000 0.305 325 V C 0.118 176.160 176.094 -0.087 0.000 1.073 325 V CA -0.137 62.084 62.300 -0.132 0.000 1.098 325 V CB 0.574 32.235 31.823 -0.270 0.000 1.000 325 V HN 0.599 nan 8.190 nan 0.000 0.484 326 I N 4.574 125.087 120.570 -0.094 0.000 2.361 326 I HA 0.365 4.536 4.170 0.001 0.000 0.282 326 I C -0.421 175.667 176.117 -0.048 0.000 1.075 326 I CA -0.086 61.165 61.300 -0.081 0.000 1.205 326 I CB 1.092 39.014 38.000 -0.130 0.000 1.406 326 I HN 0.550 nan 8.210 nan 0.000 0.481 327 L N 9.677 130.883 121.223 -0.029 0.000 2.495 327 L HA 0.541 4.882 4.340 0.001 0.000 0.248 327 L C -2.160 174.709 176.870 -0.001 0.000 1.229 327 L CA -1.222 53.612 54.840 -0.011 0.000 0.942 327 L CB 0.525 42.568 42.059 -0.027 0.000 1.242 327 L HN 0.259 nan 8.230 nan 0.000 0.484 328 P HA 0.185 nan 4.420 nan 0.000 0.277 328 P C -1.459 175.840 177.300 -0.002 0.000 1.271 328 P CA -0.470 62.631 63.100 0.002 0.000 0.795 328 P CB 0.816 32.518 31.700 0.003 0.000 1.101 329 Q N 0.693 120.487 119.800 -0.010 0.000 2.294 329 Q HA 0.624 4.965 4.340 0.001 0.000 0.264 329 Q C -1.151 174.838 176.000 -0.019 0.000 0.992 329 Q CA -0.597 55.200 55.803 -0.010 0.000 0.747 329 Q CB 0.617 29.352 28.738 -0.006 0.000 1.262 329 Q HN 0.567 nan 8.270 nan 0.000 0.452 330 L N -0.192 121.018 121.223 -0.021 0.000 3.119 330 L HA 0.686 5.027 4.340 0.001 0.000 0.283 330 L C -1.642 175.211 176.870 -0.027 0.000 1.028 330 L CA -0.882 53.941 54.840 -0.028 0.000 0.975 330 L CB 2.014 44.048 42.059 -0.042 0.000 1.543 330 L HN 0.286 nan 8.230 nan 0.000 0.390 331 T N 1.016 115.552 114.554 -0.030 0.000 2.847 331 T HA 0.737 5.087 4.350 0.001 0.000 0.291 331 T C -0.814 173.866 174.700 -0.032 0.000 0.998 331 T CA -0.408 61.676 62.100 -0.027 0.000 0.967 331 T CB 1.227 70.082 68.868 -0.022 0.000 0.954 331 T HN 0.847 nan 8.240 nan 0.000 0.441 332 S N 2.183 117.863 115.700 -0.033 0.000 2.578 332 S HA 0.400 4.870 4.470 0.001 0.000 0.272 332 S C -1.256 173.330 174.600 -0.024 0.000 1.145 332 S CA -0.615 57.564 58.200 -0.035 0.000 0.835 332 S CB 1.571 64.737 63.200 -0.057 0.000 1.104 332 S HN 0.501 nan 8.310 nan 0.000 0.458 333 Q N 1.855 121.644 119.800 -0.017 0.000 2.135 333 Q HA 0.465 4.805 4.340 0.001 0.000 0.222 333 Q C -0.358 175.642 176.000 0.002 0.000 0.808 333 Q CA -0.087 55.716 55.803 -0.001 0.000 1.049 333 Q CB 0.658 29.399 28.738 0.005 0.000 1.168 333 Q HN 0.445 nan 8.270 nan 0.000 0.483 334 N N -0.155 118.533 118.700 -0.020 0.000 2.666 334 N HA 0.116 4.857 4.740 0.001 0.000 0.253 334 N C -1.507 173.960 175.510 -0.072 0.000 1.621 334 N CA -0.045 52.990 53.050 -0.025 0.000 0.785 334 N CB 0.756 39.230 38.487 -0.022 0.000 1.332 334 N HN -0.140 nan 8.380 nan 0.000 0.514 335 V N 1.167 121.021 119.914 -0.099 0.000 2.655 335 V HA 0.343 4.463 4.120 0.001 0.000 0.300 335 V C 0.956 176.821 176.094 -0.382 0.000 1.044 335 V CA 0.127 62.272 62.300 -0.258 0.000 1.095 335 V CB 0.844 32.497 31.823 -0.283 0.000 0.952 335 V HN 0.600 nan 8.190 nan 0.000 0.485 336 T N 1.388 115.611 114.554 -0.553 0.000 2.916 336 T HA 0.779 5.130 4.350 0.001 0.000 0.292 336 T C -1.080 173.152 174.700 -0.778 0.000 1.055 336 T CA -0.603 61.212 62.100 -0.475 0.000 1.009 336 T CB 1.661 70.421 68.868 -0.179 0.000 1.118 336 T HN 0.193 nan 8.240 nan 0.000 0.497 337 F N 1.085 121.020 119.950 -0.025 0.000 2.496 337 F HA 0.551 5.078 4.527 0.001 0.000 0.341 337 F C 0.096 175.879 175.800 -0.029 0.000 1.134 337 F CA -0.887 57.092 58.000 -0.034 0.000 0.968 337 F CB 1.669 40.642 39.000 -0.046 0.000 1.205 337 F HN 0.600 nan 8.300 nan 0.000 0.436 338 D N 0.911 121.363 120.400 0.086 0.000 2.449 338 D HA 0.274 4.915 4.640 0.001 0.000 0.250 338 D C 0.384 176.711 176.300 0.046 0.000 1.050 338 D CA -0.290 53.740 54.000 0.051 0.000 1.024 338 D CB 1.294 42.100 40.800 0.010 0.000 1.218 338 D HN 0.504 nan 8.370 nan 0.000 0.566 339 N N 0.019 118.735 118.700 0.028 0.000 2.782 339 N HA -0.180 4.560 4.740 0.001 0.000 0.251 339 N C 0.715 176.237 175.510 0.020 0.000 1.101 339 N CA 0.897 53.958 53.050 0.018 0.000 0.764 339 N CB -1.210 37.281 38.487 0.007 0.000 1.122 339 N HN 0.147 nan 8.380 nan 0.000 0.561 340 V N 0.739 120.670 119.914 0.029 0.000 2.594 340 V HA -0.288 3.832 4.120 0.001 0.000 0.253 340 V C 2.532 178.633 176.094 0.012 0.000 1.069 340 V CA 2.208 64.519 62.300 0.019 0.000 1.082 340 V CB -0.457 31.378 31.823 0.020 0.000 0.680 340 V HN 0.662 nan 8.190 nan 0.000 0.469 341 Q N 0.265 120.074 119.800 0.015 0.000 2.364 341 Q HA -0.183 4.157 4.340 0.001 0.000 0.209 341 Q C 1.018 177.031 176.000 0.021 0.000 0.977 341 Q CA 1.461 57.273 55.803 0.015 0.000 0.885 341 Q CB -0.573 28.174 28.738 0.015 0.000 0.941 341 Q HN 0.646 nan 8.270 nan 0.000 0.464 342 N N -0.028 118.685 118.700 0.023 0.000 2.214 342 N HA 0.254 4.995 4.740 0.001 0.000 0.214 342 N C 0.304 175.836 175.510 0.037 0.000 1.132 342 N CA 0.656 53.728 53.050 0.037 0.000 0.856 342 N CB 1.195 39.707 38.487 0.040 0.000 1.020 342 N HN 0.370 nan 8.380 nan 0.000 0.509 343 A N 0.038 122.870 122.820 0.020 0.000 2.469 343 A HA 0.280 4.600 4.320 0.001 0.000 0.245 343 A C 0.644 178.238 177.584 0.017 0.000 1.221 343 A CA -0.064 51.980 52.037 0.012 0.000 0.946 343 A CB 0.379 19.370 19.000 -0.015 0.000 1.049 343 A HN 0.036 nan 8.150 nan 0.000 0.529 344 V N -4.657 115.268 119.914 0.019 0.000 3.102 344 V HA 1.026 5.146 4.120 0.001 0.000 0.312 344 V C 0.026 176.133 176.094 0.021 0.000 1.135 344 V CA -0.033 62.277 62.300 0.016 0.000 1.022 344 V CB 1.216 33.041 31.823 0.003 0.000 1.056 344 V HN 1.293 nan 8.190 nan 0.000 0.436 345 G N 0.175 108.986 108.800 0.017 0.000 2.398 345 G HA2 0.628 4.589 3.960 0.001 0.000 0.251 345 G HA3 0.628 4.589 3.960 0.001 0.000 0.251 345 G C -0.277 174.630 174.900 0.011 0.000 1.277 345 G CA -0.061 45.048 45.100 0.015 0.000 0.927 345 G HN 2.009 nan 8.290 nan 0.000 0.477 346 A N 0.231 123.056 122.820 0.008 0.000 2.524 346 A HA 0.479 4.800 4.320 0.001 0.000 0.250 346 A C 0.782 178.371 177.584 0.008 0.000 1.078 346 A CA 1.271 53.310 52.037 0.004 0.000 0.761 346 A CB -0.441 18.559 19.000 0.000 0.000 1.012 346 A HN 1.392 nan 8.150 nan 0.000 0.500 347 D N -1.071 119.333 120.400 0.006 0.000 2.837 347 D HA -0.182 4.459 4.640 0.001 0.000 0.230 347 D C -0.481 175.836 176.300 0.027 0.000 1.152 347 D CA 1.619 55.627 54.000 0.013 0.000 0.736 347 D CB -1.297 39.512 40.800 0.014 0.000 1.084 347 D HN 0.526 nan 8.370 nan 0.000 0.429 348 L N 0.066 121.305 121.223 0.026 0.000 2.543 348 L HA 0.366 4.707 4.340 0.001 0.000 0.265 348 L C -1.198 175.688 176.870 0.027 0.000 0.945 348 L CA -0.135 54.726 54.840 0.035 0.000 0.869 348 L CB 1.938 44.020 42.059 0.038 0.000 1.294 348 L HN 0.003 nan 8.230 nan 0.000 0.405 349 Q N 4.441 124.259 119.800 0.030 0.000 2.553 349 Q HA 0.788 5.128 4.340 0.001 0.000 0.293 349 Q C -1.345 174.659 176.000 0.007 0.000 1.038 349 Q CA -0.902 54.911 55.803 0.017 0.000 0.777 349 Q CB 3.258 32.013 28.738 0.027 0.000 1.487 349 Q HN 0.732 nan 8.270 nan 0.000 0.426 350 I N -2.789 117.770 120.570 -0.019 0.000 3.074 350 I HA 0.728 4.898 4.170 0.001 0.000 0.310 350 I C -1.300 174.774 176.117 -0.072 0.000 1.153 350 I CA -1.181 60.086 61.300 -0.056 0.000 0.993 350 I CB 2.243 40.183 38.000 -0.099 0.000 1.237 350 I HN 0.300 nan 8.210 nan 0.000 0.443 351 R N 3.773 124.200 120.500 -0.122 0.000 2.575 351 R HA 0.665 5.006 4.340 0.001 0.000 0.293 351 R C -1.633 174.436 176.300 -0.386 0.000 0.983 351 R CA -0.735 55.291 56.100 -0.124 0.000 0.887 351 R CB 2.092 32.434 30.300 0.072 0.000 1.184 351 R HN 0.701 nan 8.270 nan 0.000 0.445 352 L N 3.755 124.757 121.223 -0.369 0.000 2.319 352 L HA 0.391 4.732 4.340 0.001 0.000 0.281 352 L C 0.634 177.347 176.870 -0.262 0.000 1.005 352 L CA -0.573 53.919 54.840 -0.579 0.000 0.828 352 L CB 0.986 42.617 42.059 -0.713 0.000 1.227 352 L HN 0.455 nan 8.230 nan 0.000 0.415 353 F N 1.596 121.433 119.950 -0.188 0.000 2.269 353 F HA 0.022 4.550 4.527 0.000 0.000 0.301 353 F C 1.972 177.650 175.800 -0.203 0.000 1.082 353 F CA 0.658 58.563 58.000 -0.158 0.000 1.360 353 F CB -0.677 38.260 39.000 -0.105 0.000 1.041 353 F HN 0.780 nan 8.300 nan 0.000 0.512 354 G N 0.106 108.926 108.800 0.033 0.000 2.132 354 G HA2 -0.307 3.653 3.960 0.001 0.000 0.234 354 G HA3 -0.307 3.653 3.960 0.001 0.000 0.234 354 G C 0.353 175.312 174.900 0.098 0.000 0.989 354 G CA -0.197 44.909 45.100 0.010 0.000 0.676 354 G HN 0.354 nan 8.290 nan 0.000 0.522 355 K N 0.763 121.259 120.400 0.161 0.000 2.451 355 K HA 0.247 4.567 4.320 0.001 0.000 0.280 355 K C -0.737 175.986 176.600 0.205 0.000 1.020 355 K CA -0.601 55.810 56.287 0.207 0.000 1.008 355 K CB 1.245 33.860 32.500 0.192 0.000 0.917 355 K HN 0.111 nan 8.250 nan 0.000 0.478 356 P HA -0.160 nan 4.420 nan 0.000 0.221 356 P C -0.521 176.838 177.300 0.099 0.000 1.150 356 P CA 1.270 64.476 63.100 0.176 0.000 0.800 356 P CB 0.244 32.068 31.700 0.207 0.000 0.787 357 E N -1.689 118.548 120.200 0.063 0.000 2.439 357 E HA 0.629 4.979 4.350 0.001 0.000 0.279 357 E C -1.529 175.064 176.600 -0.012 0.000 1.077 357 E CA -1.109 55.301 56.400 0.016 0.000 0.849 357 E CB 1.159 30.860 29.700 0.002 0.000 1.408 357 E HN -0.058 nan 8.360 nan 0.000 0.457 358 I N 0.389 120.947 120.570 -0.020 0.000 2.827 358 I HA 0.455 4.625 4.170 0.001 0.000 0.298 358 I C -2.081 174.018 176.117 -0.030 0.000 1.235 358 I CA -0.483 60.802 61.300 -0.026 0.000 1.021 358 I CB 2.380 40.373 38.000 -0.010 0.000 1.259 358 I HN 0.731 nan 8.210 nan 0.000 0.427 359 D N 4.991 125.373 120.400 -0.031 0.000 2.823 359 D HA 0.589 5.230 4.640 0.001 0.000 0.255 359 D C -0.237 176.051 176.300 -0.020 0.000 1.257 359 D CA 0.896 54.881 54.000 -0.026 0.000 0.803 359 D CB 0.697 41.479 40.800 -0.029 0.000 1.384 359 D HN 1.067 nan 8.370 nan 0.000 0.541 360 G N 0.547 109.338 108.800 -0.015 0.000 2.348 360 G HA2 0.018 3.979 3.960 0.001 0.000 0.199 360 G HA3 0.018 3.979 3.960 0.001 0.000 0.199 360 G C -0.878 174.019 174.900 -0.006 0.000 1.235 360 G CA -0.355 44.740 45.100 -0.008 0.000 1.264 360 G HN 0.338 nan 8.290 nan 0.000 0.543 361 S N 0.424 116.124 115.700 0.000 0.000 2.442 361 S HA 0.777 5.247 4.470 0.001 0.000 0.297 361 S C 0.041 174.646 174.600 0.008 0.000 1.131 361 S CA -0.228 57.976 58.200 0.005 0.000 1.092 361 S CB 1.409 64.615 63.200 0.010 0.000 0.998 361 S HN 0.764 nan 8.310 nan 0.000 0.478 362 R N 1.949 122.459 120.500 0.016 0.000 2.604 362 R HA 0.323 4.664 4.340 0.001 0.000 0.270 362 R C -1.142 175.191 176.300 0.055 0.000 1.052 362 R CA -0.729 55.389 56.100 0.030 0.000 0.902 362 R CB 1.112 31.424 30.300 0.020 0.000 1.233 362 R HN 0.546 nan 8.270 nan 0.000 0.455 363 R N 4.773 125.325 120.500 0.088 0.000 2.291 363 R HA 0.150 4.490 4.340 0.001 0.000 0.333 363 R C 0.118 176.539 176.300 0.202 0.000 1.082 363 R CA 0.135 56.316 56.100 0.134 0.000 0.948 363 R CB 0.286 30.694 30.300 0.180 0.000 1.009 363 R HN 0.647 nan 8.270 nan 0.000 0.460 364 L N 2.945 124.202 121.223 0.057 0.000 2.554 364 L HA 0.319 4.660 4.340 0.001 0.000 0.225 364 L C 1.055 177.581 176.870 -0.574 0.000 1.104 364 L CA 0.172 55.006 54.840 -0.009 0.000 0.866 364 L CB 0.553 42.696 42.059 0.139 0.000 1.047 364 L HN 0.778 nan 8.230 nan 0.000 0.468 365 G N -0.800 107.501 108.800 -0.831 0.000 2.489 365 G HA2 0.452 4.412 3.960 0.001 0.000 0.305 365 G HA3 0.452 4.412 3.960 0.001 0.000 0.305 365 G C -2.094 172.402 174.900 -0.674 0.000 1.311 365 G CA -0.280 44.007 45.100 -1.356 0.000 0.813 365 G HN -0.298 nan 8.290 nan 0.000 0.480 366 V N -0.725 118.936 119.914 -0.420 0.000 2.969 366 V HA 0.791 4.912 4.120 0.001 0.000 0.304 366 V C -0.596 175.467 176.094 -0.051 0.000 1.192 366 V CA 0.096 62.348 62.300 -0.079 0.000 0.962 366 V CB 1.674 33.600 31.823 0.171 0.000 1.045 366 V HN 2.058 nan 8.190 nan 0.000 0.428 367 A N 6.523 129.343 122.820 -0.000 0.000 2.312 367 A HA 0.958 5.279 4.320 0.001 0.000 0.326 367 A C -1.192 176.437 177.584 0.075 0.000 1.172 367 A CA -0.567 51.481 52.037 0.018 0.000 0.821 367 A CB 1.043 20.051 19.000 0.012 0.000 1.166 367 A HN 0.897 nan 8.150 nan 0.000 0.493 368 L N 1.054 122.322 121.223 0.074 0.000 2.408 368 L HA 0.821 5.161 4.340 0.001 0.000 0.268 368 L C 0.050 176.973 176.870 0.088 0.000 0.986 368 L CA -0.441 54.459 54.840 0.101 0.000 0.820 368 L CB 2.222 44.343 42.059 0.103 0.000 1.303 368 L HN 0.894 nan 8.230 nan 0.000 0.411 369 A N 0.947 123.828 122.820 0.101 0.000 2.587 369 A HA 0.913 5.233 4.320 0.001 0.000 0.293 369 A C -0.711 176.926 177.584 0.089 0.000 1.087 369 A CA -0.459 51.628 52.037 0.083 0.000 0.692 369 A CB 2.143 21.190 19.000 0.079 0.000 1.291 369 A HN 0.635 nan 8.150 nan 0.000 0.407 370 T N -1.565 113.030 114.554 0.069 0.000 2.916 370 T HA 0.977 5.328 4.350 0.001 0.000 0.292 370 T C -0.196 174.533 174.700 0.048 0.000 1.055 370 T CA 0.001 62.143 62.100 0.069 0.000 1.009 370 T CB 1.713 70.620 68.868 0.066 0.000 1.118 370 T HN 2.459 nan 8.240 nan 0.000 0.497 371 A N 0.668 123.515 122.820 0.045 0.000 2.493 371 A HA 0.682 5.003 4.320 0.001 0.000 0.300 371 A C 0.224 177.823 177.584 0.026 0.000 1.152 371 A CA -0.647 51.406 52.037 0.026 0.000 0.643 371 A CB 0.369 19.380 19.000 0.017 0.000 1.316 371 A HN 0.663 nan 8.150 nan 0.000 0.469 372 E N 0.221 120.428 120.200 0.013 0.000 2.435 372 E HA 0.093 4.443 4.350 0.001 0.000 0.195 372 E C 0.464 177.068 176.600 0.006 0.000 1.029 372 E CA 1.254 57.661 56.400 0.011 0.000 0.865 372 E CB 0.181 29.883 29.700 0.004 0.000 0.833 372 E HN 0.723 nan 8.360 nan 0.000 0.510 373 S N -1.258 114.441 115.700 -0.001 0.000 2.579 373 S HA 0.246 4.717 4.470 0.001 0.000 0.272 373 S C 0.988 175.574 174.600 -0.023 0.000 1.141 373 S CA -0.302 57.888 58.200 -0.016 0.000 0.843 373 S CB 1.677 64.855 63.200 -0.036 0.000 1.122 373 S HN -0.121 nan 8.310 nan 0.000 0.468 374 V N 0.516 120.404 119.914 -0.043 0.000 2.407 374 V HA -0.052 4.068 4.120 0.001 0.000 0.248 374 V C 1.938 177.935 176.094 -0.163 0.000 1.055 374 V CA 1.699 63.955 62.300 -0.074 0.000 1.049 374 V CB -1.503 30.261 31.823 -0.098 0.000 0.662 374 V HN 0.710 nan 8.190 nan 0.000 0.455 375 V N 1.293 121.098 119.914 -0.181 0.000 2.255 375 V HA -0.253 3.867 4.120 0.001 0.000 0.247 375 V C 2.617 178.648 176.094 -0.105 0.000 1.051 375 V CA 2.657 64.848 62.300 -0.181 0.000 1.018 375 V CB -0.947 30.790 31.823 -0.143 0.000 0.641 375 V HN 0.536 nan 8.190 nan 0.000 0.445 376 D N 0.260 120.620 120.400 -0.066 0.000 2.117 376 D HA -0.104 4.536 4.640 0.001 0.000 0.197 376 D C 2.217 178.509 176.300 -0.014 0.000 0.987 376 D CA 1.609 55.587 54.000 -0.037 0.000 0.829 376 D CB -0.396 40.389 40.800 -0.025 0.000 0.961 376 D HN 0.442 nan 8.370 nan 0.000 0.460 377 A N 0.770 123.591 122.820 0.001 0.000 1.902 377 A HA -0.144 4.176 4.320 0.001 0.000 0.217 377 A C 2.374 179.993 177.584 0.059 0.000 1.181 377 A CA 0.929 52.992 52.037 0.043 0.000 0.623 377 A CB -0.744 18.301 19.000 0.075 0.000 0.818 377 A HN 0.194 nan 8.150 nan 0.000 0.443 378 I N -0.544 120.041 120.570 0.026 0.000 2.208 378 I HA -0.266 3.904 4.170 0.001 0.000 0.245 378 I C 2.563 178.707 176.117 0.046 0.000 1.097 378 I CA 1.862 63.188 61.300 0.044 0.000 1.363 378 I CB -0.301 37.654 38.000 -0.076 0.000 1.051 378 I HN 0.447 nan 8.210 nan 0.000 0.413 379 E N 1.456 121.663 120.200 0.012 0.000 2.051 379 E HA -0.259 4.091 4.350 0.001 0.000 0.192 379 E C 2.229 178.871 176.600 0.070 0.000 0.991 379 E CA 1.496 57.914 56.400 0.029 0.000 0.799 379 E CB -0.206 29.490 29.700 -0.006 0.000 0.748 379 E HN 0.234 nan 8.360 nan 0.000 0.449 380 R N -0.251 120.281 120.500 0.052 0.000 2.080 380 R HA -0.139 4.202 4.340 0.001 0.000 0.236 380 R C 2.253 178.620 176.300 0.111 0.000 1.137 380 R CA 1.703 57.846 56.100 0.070 0.000 0.943 380 R CB -0.535 29.792 30.300 0.044 0.000 0.846 380 R HN 0.266 nan 8.270 nan 0.000 0.431 381 A N 1.199 124.079 122.820 0.100 0.000 1.877 381 A HA -0.183 4.138 4.320 0.001 0.000 0.216 381 A C 1.984 179.624 177.584 0.094 0.000 1.186 381 A CA 1.744 53.842 52.037 0.102 0.000 0.620 381 A CB -0.381 18.693 19.000 0.123 0.000 0.822 381 A HN 0.379 nan 8.150 nan 0.000 0.443 382 K N -1.184 119.276 120.400 0.101 0.000 2.032 382 K HA -0.199 4.122 4.320 0.001 0.000 0.209 382 K C 2.170 178.808 176.600 0.064 0.000 1.048 382 K CA 1.379 57.713 56.287 0.079 0.000 0.927 382 K CB -0.484 32.065 32.500 0.081 0.000 0.712 382 K HN 0.708 nan 8.250 nan 0.000 0.441 383 H N 0.951 120.032 119.070 0.019 0.000 2.319 383 H HA -0.105 4.452 4.556 0.001 0.000 0.299 383 H C 1.943 177.277 175.328 0.011 0.000 1.092 383 H CA 1.883 57.939 56.048 0.012 0.000 1.302 383 H CB 0.088 29.856 29.762 0.009 0.000 1.373 383 H HN 0.220 nan 8.280 nan 0.000 0.497 384 A N 1.216 124.061 122.820 0.043 0.000 1.877 384 A HA -0.101 4.220 4.320 0.001 0.000 0.216 384 A C 2.742 180.288 177.584 -0.063 0.000 1.186 384 A CA 1.937 53.971 52.037 -0.005 0.000 0.620 384 A CB -1.129 17.904 19.000 0.054 0.000 0.822 384 A HN 0.586 nan 8.150 nan 0.000 0.443 385 A N -0.588 122.208 122.820 -0.040 0.000 1.940 385 A HA 0.089 4.409 4.320 0.001 0.000 0.219 385 A C 2.356 179.900 177.584 -0.067 0.000 1.176 385 A CA 1.946 53.955 52.037 -0.047 0.000 0.631 385 A CB -1.287 17.696 19.000 -0.028 0.000 0.814 385 A HN 0.775 nan 8.150 nan 0.000 0.446 386 G N -1.702 107.036 108.800 -0.103 0.000 2.484 386 G HA2 -0.103 3.858 3.960 0.001 0.000 0.218 386 G HA3 -0.103 3.858 3.960 0.001 0.000 0.218 386 G C 1.487 176.299 174.900 -0.146 0.000 1.130 386 G CA 0.694 45.723 45.100 -0.119 0.000 0.784 386 G HN 0.421 nan 8.290 nan 0.000 0.543 387 Q N 0.133 119.813 119.800 -0.199 0.000 2.224 387 Q HA 0.040 4.380 4.340 0.001 0.000 0.203 387 Q C 1.289 177.251 176.000 -0.063 0.000 0.970 387 Q CA 0.127 55.836 55.803 -0.156 0.000 0.865 387 Q CB -0.431 28.210 28.738 -0.163 0.000 0.922 387 Q HN 0.306 nan 8.270 nan 0.000 0.445 388 V N 2.652 122.543 119.914 -0.039 0.000 2.540 388 V HA -0.046 4.074 4.120 0.001 0.000 0.297 388 V C 0.645 176.754 176.094 0.024 0.000 1.024 388 V CA 0.264 62.574 62.300 0.017 0.000 1.105 388 V CB 0.367 32.216 31.823 0.043 0.000 0.938 388 V HN 0.066 nan 8.190 nan 0.000 0.482 389 K N 5.100 125.519 120.400 0.031 0.000 2.299 389 K HA 0.411 4.732 4.320 0.001 0.000 0.268 389 K C -0.978 175.607 176.600 -0.024 0.000 1.075 389 K CA -0.493 55.794 56.287 -0.001 0.000 0.936 389 K CB 1.021 33.514 32.500 -0.011 0.000 1.228 389 K HN 0.540 nan 8.250 nan 0.000 0.454 390 V N 5.233 125.119 119.914 -0.047 0.000 2.432 390 V HA 0.176 4.297 4.120 0.001 0.000 0.271 390 V C -0.066 175.923 176.094 -0.176 0.000 1.046 390 V CA -0.277 61.928 62.300 -0.158 0.000 0.945 390 V CB 0.963 32.728 31.823 -0.095 0.000 0.992 390 V HN 0.805 nan 8.190 nan 0.000 0.471 391 Q N 2.383 122.034 119.800 -0.248 0.000 2.528 391 Q HA 0.875 5.216 4.340 0.001 0.000 0.289 391 Q C -0.025 175.858 176.000 -0.195 0.000 1.091 391 Q CA -0.653 55.047 55.803 -0.171 0.000 0.797 391 Q CB 2.871 31.535 28.738 -0.123 0.000 1.466 391 Q HN 0.894 nan 8.270 nan 0.000 0.436 392 G N 0.000 108.722 108.800 -0.130 0.000 5.446 392 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 392 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 392 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925