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 1wl4_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSDPVVIVSA ARTIIGSFNG ALAAVPVQDL GSTVIKEVLK RATVAPEDVS DATA SEQUENCE EVIFGHVLAA GCGQNPVRQA SVGAGIPYSV PAWSCQMIXG SGLKAVCLAV DATA SEQUENCE QSIGIGDSSI VVAGGMENMS KAPHLAYLRT GVKIGEMPLT DSILCDGLTD DATA SEQUENCE AFHNCHMGIT AENVAKKWQV SREDQDKVAV LSQNRTENAQ KAGHFDKEIV DATA SEQUENCE PVLVSTRKGL IEVKTDEFPR HGSNIEAMSK LKPYFLTDGT GTVTPANASG DATA SEQUENCE INDGAAAVVL MKKSEADKRG LTPLARIVSW SQVGVEPSIM GIGPIPAIKQ DATA SEQUENCE AVTKAGWSLE DVDIFEINEA FAAVSAAIVK ELGLNPEKVN IEGGAIALGH DATA SEQUENCE PLGASGCRIL VTLLHTLERM GRSRGVAALC IGGGMGIAMC VQRE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.907 174.900 0.012 0.000 0.946 4 G CA 0.000 45.105 45.100 0.009 0.000 0.502 5 S N 1.325 117.033 115.700 0.014 0.000 1.637 5 S HA -0.302 4.169 4.470 0.001 0.000 0.232 5 S C 0.563 175.171 174.600 0.014 0.000 0.808 5 S CA 2.494 60.702 58.200 0.013 0.000 1.437 5 S CB -1.066 62.141 63.200 0.011 0.000 1.838 5 S HN 1.264 nan 8.310 nan 0.000 0.525 6 D N 3.008 123.416 120.400 0.015 0.000 2.517 6 D HA 0.479 5.119 4.640 0.001 0.000 0.301 6 D C -2.294 174.017 176.300 0.018 0.000 1.202 6 D CA -1.644 52.365 54.000 0.015 0.000 0.910 6 D CB 1.139 41.947 40.800 0.014 0.000 1.021 6 D HN 0.410 nan 8.370 nan 0.000 0.499 7 P HA 0.112 nan 4.420 nan 0.000 0.274 7 P C -0.052 177.260 177.300 0.020 0.000 1.246 7 P CA -0.527 62.586 63.100 0.021 0.000 0.795 7 P CB 1.062 32.776 31.700 0.023 0.000 1.006 8 V N 1.474 121.401 119.914 0.022 0.000 2.637 8 V HA 0.189 4.309 4.120 0.001 0.000 0.296 8 V C 0.883 176.982 176.094 0.008 0.000 1.046 8 V CA -0.013 62.295 62.300 0.014 0.000 1.066 8 V CB 0.798 32.629 31.823 0.013 0.000 0.968 8 V HN 0.471 nan 8.190 nan 0.000 0.483 9 V N 3.483 123.398 119.914 0.002 0.000 3.001 9 V HA 0.688 4.808 4.120 0.001 0.000 0.314 9 V C -0.591 175.495 176.094 -0.014 0.000 1.099 9 V CA -0.957 61.341 62.300 -0.003 0.000 0.989 9 V CB 2.179 34.002 31.823 0.000 0.000 1.040 9 V HN 0.623 nan 8.190 nan 0.000 0.434 10 I N 2.842 123.399 120.570 -0.022 0.000 2.330 10 I HA 0.367 4.538 4.170 0.001 0.000 0.289 10 I C 0.721 176.821 176.117 -0.029 0.000 1.001 10 I CA -0.487 60.794 61.300 -0.032 0.000 1.193 10 I CB 1.840 39.811 38.000 -0.048 0.000 1.345 10 I HN 0.506 nan 8.210 nan 0.000 0.461 11 V N 3.854 123.757 119.914 -0.018 0.000 2.685 11 V HA 0.015 4.135 4.120 0.001 0.000 0.244 11 V C 0.784 176.877 176.094 -0.003 0.000 1.054 11 V CA 0.914 63.209 62.300 -0.009 0.000 1.076 11 V CB 0.110 31.932 31.823 -0.000 0.000 0.725 11 V HN 0.859 nan 8.190 nan 0.000 0.467 12 S N -0.803 114.898 115.700 0.002 0.000 2.588 12 S HA 0.874 5.345 4.470 0.001 0.000 0.275 12 S C -0.835 173.784 174.600 0.031 0.000 1.130 12 S CA -0.139 58.080 58.200 0.030 0.000 0.855 12 S CB 2.573 65.798 63.200 0.041 0.000 1.116 12 S HN 0.746 nan 8.310 nan 0.000 0.472 13 A N 0.367 123.245 122.820 0.098 0.000 2.480 13 A HA 0.900 5.220 4.320 0.001 0.000 0.289 13 A C -0.528 177.182 177.584 0.210 0.000 1.044 13 A CA -0.199 51.904 52.037 0.109 0.000 0.761 13 A CB 0.741 19.762 19.000 0.035 0.000 1.289 13 A HN 2.026 nan 8.150 nan 0.000 0.401 14 A N 2.318 125.204 122.820 0.109 0.000 2.566 14 A HA 1.018 5.338 4.320 0.001 0.000 0.292 14 A C -0.469 177.143 177.584 0.047 0.000 1.112 14 A CA -0.558 51.526 52.037 0.078 0.000 0.707 14 A CB 1.470 20.501 19.000 0.052 0.000 1.302 14 A HN 1.726 nan 8.150 nan 0.000 0.409 15 R N -0.514 120.002 120.500 0.028 0.000 2.740 15 R HA 0.732 5.073 4.340 0.001 0.000 0.273 15 R C -0.294 176.007 176.300 0.003 0.000 0.998 15 R CA -0.063 56.045 56.100 0.012 0.000 0.900 15 R CB 1.085 31.384 30.300 -0.001 0.000 1.223 15 R HN 0.856 nan 8.270 nan 0.000 0.466 16 T N -0.232 114.323 114.554 0.001 0.000 2.766 16 T HA 0.318 4.668 4.350 0.001 0.000 0.295 16 T C 1.045 175.729 174.700 -0.026 0.000 1.024 16 T CA -0.697 61.399 62.100 -0.007 0.000 1.018 16 T CB 0.265 69.132 68.868 -0.002 0.000 1.002 16 T HN 0.557 nan 8.240 nan 0.000 0.532 17 I N -0.886 119.668 120.570 -0.026 0.000 3.045 17 I HA 0.344 4.514 4.170 0.001 0.000 0.288 17 I C -0.118 175.976 176.117 -0.039 0.000 1.238 17 I CA -0.362 60.913 61.300 -0.042 0.000 1.396 17 I CB -0.165 37.823 38.000 -0.021 0.000 1.355 17 I HN 0.586 nan 8.210 nan 0.000 0.601 18 I N 3.835 124.375 120.570 -0.050 0.000 2.315 18 I HA 0.445 4.615 4.170 0.001 0.000 0.291 18 I C 0.853 176.960 176.117 -0.016 0.000 1.006 18 I CA -0.296 60.979 61.300 -0.042 0.000 1.265 18 I CB 0.902 38.869 38.000 -0.056 0.000 1.387 18 I HN 0.858 nan 8.210 nan 0.000 0.475 19 G N 4.012 112.803 108.800 -0.015 0.000 2.420 19 G HA2 0.386 4.347 3.960 0.001 0.000 0.284 19 G HA3 0.386 4.347 3.960 0.001 0.000 0.284 19 G C -0.233 174.669 174.900 0.003 0.000 1.177 19 G CA -0.313 44.793 45.100 0.010 0.000 0.841 19 G HN 0.566 nan 8.290 nan 0.000 0.527 20 S N 0.179 115.913 115.700 0.056 0.000 2.584 20 S HA 0.196 4.666 4.470 0.001 0.000 0.270 20 S C -0.002 174.672 174.600 0.124 0.000 1.346 20 S CA -0.379 57.871 58.200 0.085 0.000 1.018 20 S CB 0.622 63.930 63.200 0.180 0.000 0.899 20 S HN 0.423 nan 8.310 nan 0.000 0.542 21 F N 3.404 123.313 119.950 -0.068 0.000 2.602 21 F HA 0.043 4.570 4.527 0.000 0.000 0.385 21 F C 1.149 176.945 175.800 -0.007 0.000 1.063 21 F CA -0.435 57.537 58.000 -0.047 0.000 1.233 21 F CB -0.878 38.093 39.000 -0.048 0.000 1.067 21 F HN 0.664 nan 8.300 nan 0.000 0.564 22 N N 2.520 121.210 118.700 -0.016 0.000 2.714 22 N HA -0.199 4.542 4.740 0.001 0.000 0.250 22 N C 0.331 175.818 175.510 -0.038 0.000 1.117 22 N CA 0.936 53.905 53.050 -0.134 0.000 0.719 22 N CB -1.448 36.836 38.487 -0.338 0.000 1.081 22 N HN 0.798 nan 8.380 nan 0.000 0.557 23 G N -0.330 108.483 108.800 0.021 0.000 3.134 23 G HA2 0.630 4.590 3.960 0.001 0.000 0.158 23 G HA3 0.630 4.590 3.960 0.001 0.000 0.158 23 G C 1.017 175.930 174.900 0.021 0.000 1.334 23 G CA 0.370 45.485 45.100 0.026 0.000 1.001 23 G HN 0.241 nan 8.290 nan 0.000 0.600 24 A N -0.841 121.994 122.820 0.024 0.000 2.019 24 A HA 0.166 4.486 4.320 0.001 0.000 0.219 24 A C 2.041 179.633 177.584 0.013 0.000 1.164 24 A CA 1.037 53.084 52.037 0.017 0.000 0.644 24 A CB -0.396 18.614 19.000 0.018 0.000 0.805 24 A HN 0.318 nan 8.150 nan 0.000 0.449 25 L N -1.339 119.894 121.223 0.017 0.000 2.728 25 L HA 0.214 4.554 4.340 0.001 0.000 0.238 25 L C 2.354 179.235 176.870 0.018 0.000 1.143 25 L CA 0.368 55.217 54.840 0.013 0.000 0.937 25 L CB -0.049 42.017 42.059 0.010 0.000 1.225 25 L HN 0.347 nan 8.230 nan 0.000 0.507 26 A N 0.731 123.563 122.820 0.021 0.000 2.019 26 A HA -0.066 4.254 4.320 0.001 0.000 0.219 26 A C 2.284 179.878 177.584 0.017 0.000 1.164 26 A CA 1.698 53.750 52.037 0.024 0.000 0.644 26 A CB -0.185 18.821 19.000 0.011 0.000 0.805 26 A HN 0.382 nan 8.150 nan 0.000 0.449 27 A N -0.829 121.996 122.820 0.009 0.000 2.275 27 A HA 0.449 4.770 4.320 0.001 0.000 0.212 27 A C 0.503 178.090 177.584 0.005 0.000 1.201 27 A CA 0.130 52.170 52.037 0.006 0.000 0.843 27 A CB -0.120 18.881 19.000 0.001 0.000 0.873 27 A HN 0.232 nan 8.150 nan 0.000 0.492 28 V N 2.338 122.255 119.914 0.006 0.000 2.368 28 V HA 0.228 4.348 4.120 0.001 0.000 0.266 28 V C -2.470 173.623 176.094 -0.001 0.000 1.045 28 V CA -1.895 60.404 62.300 -0.000 0.000 0.899 28 V CB 0.818 32.639 31.823 -0.003 0.000 1.006 28 V HN 0.182 nan 8.190 nan 0.000 0.470 29 P HA -0.006 nan 4.420 nan 0.000 0.265 29 P C 1.050 178.335 177.300 -0.024 0.000 1.187 29 P CA 0.268 63.364 63.100 -0.006 0.000 0.766 29 P CB 0.821 32.514 31.700 -0.010 0.000 0.820 30 V N 3.032 122.930 119.914 -0.026 0.000 2.324 30 V HA -0.296 3.825 4.120 0.001 0.000 0.250 30 V C 2.222 178.242 176.094 -0.124 0.000 1.060 30 V CA 2.424 64.682 62.300 -0.069 0.000 1.042 30 V CB -1.001 30.770 31.823 -0.087 0.000 0.650 30 V HN 0.690 nan 8.190 nan 0.000 0.450 31 Q N -0.935 118.790 119.800 -0.126 0.000 2.226 31 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 31 Q C 1.581 177.507 176.000 -0.123 0.000 0.975 31 Q CA 2.215 57.926 55.803 -0.152 0.000 0.866 31 Q CB -0.751 27.916 28.738 -0.118 0.000 0.915 31 Q HN 0.631 nan 8.270 nan 0.000 0.440 32 D N 1.130 121.483 120.400 -0.080 0.000 2.194 32 D HA 0.038 4.678 4.640 0.001 0.000 0.204 32 D C 2.254 178.521 176.300 -0.055 0.000 0.964 32 D CA 0.610 54.573 54.000 -0.061 0.000 0.846 32 D CB -0.140 40.637 40.800 -0.039 0.000 0.962 32 D HN 0.224 nan 8.370 nan 0.000 0.490 33 L N 0.597 121.791 121.223 -0.049 0.000 2.012 33 L HA -0.089 4.251 4.340 0.001 0.000 0.210 33 L C 2.574 179.425 176.870 -0.032 0.000 1.073 33 L CA 1.545 56.367 54.840 -0.030 0.000 0.748 33 L CB -0.926 41.121 42.059 -0.019 0.000 0.891 33 L HN 0.096 nan 8.230 nan 0.000 0.431 34 G N -0.722 108.025 108.800 -0.087 0.000 2.446 34 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 34 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 34 G C 1.737 176.536 174.900 -0.167 0.000 1.168 34 G CA 1.028 46.027 45.100 -0.168 0.000 0.771 34 G HN 0.353 nan 8.290 nan 0.000 0.551 35 S N 0.221 115.831 115.700 -0.151 0.000 2.383 35 S HA -0.130 4.340 4.470 0.001 0.000 0.229 35 S C 2.541 177.105 174.600 -0.060 0.000 1.030 35 S CA 1.736 59.868 58.200 -0.114 0.000 1.002 35 S CB -0.476 62.667 63.200 -0.094 0.000 0.829 35 S HN 0.480 nan 8.310 nan 0.000 0.467 36 T N 2.264 116.794 114.554 -0.039 0.000 2.708 36 T HA -0.114 4.237 4.350 0.001 0.000 0.266 36 T C 2.142 176.845 174.700 0.005 0.000 1.037 36 T CA 1.712 63.803 62.100 -0.015 0.000 1.146 36 T CB -0.590 68.272 68.868 -0.010 0.000 0.865 36 T HN 0.467 nan 8.240 nan 0.000 0.435 37 V N -0.069 119.862 119.914 0.028 0.000 2.548 37 V HA 0.015 4.135 4.120 0.001 0.000 0.249 37 V C 2.253 178.390 176.094 0.073 0.000 1.055 37 V CA 1.116 63.453 62.300 0.062 0.000 1.065 37 V CB -1.036 30.850 31.823 0.105 0.000 0.681 37 V HN 0.444 nan 8.190 nan 0.000 0.462 38 I N 0.565 121.173 120.570 0.062 0.000 2.179 38 I HA -0.210 3.961 4.170 0.001 0.000 0.242 38 I C 2.774 178.901 176.117 0.016 0.000 1.088 38 I CA 2.337 63.667 61.300 0.049 0.000 1.357 38 I CB -0.433 37.549 38.000 -0.030 0.000 1.051 38 I HN 0.299 nan 8.210 nan 0.000 0.409 39 K N 0.854 121.250 120.400 -0.006 0.000 2.097 39 K HA -0.271 4.050 4.320 0.001 0.000 0.206 39 K C 2.076 178.678 176.600 0.003 0.000 1.049 39 K CA 1.821 58.102 56.287 -0.010 0.000 0.933 39 K CB 0.026 32.513 32.500 -0.021 0.000 0.717 39 K HN 0.110 nan 8.250 nan 0.000 0.442 40 E N 0.426 120.633 120.200 0.011 0.000 2.072 40 E HA -0.136 4.214 4.350 0.001 0.000 0.190 40 E C 1.808 178.423 176.600 0.024 0.000 0.982 40 E CA 1.564 57.973 56.400 0.016 0.000 0.803 40 E CB -0.067 29.644 29.700 0.018 0.000 0.755 40 E HN 0.243 nan 8.360 nan 0.000 0.453 41 V N -0.731 119.203 119.914 0.034 0.000 2.626 41 V HA -0.143 3.978 4.120 0.001 0.000 0.252 41 V C 2.290 178.400 176.094 0.027 0.000 1.067 41 V CA 1.462 63.784 62.300 0.037 0.000 1.081 41 V CB -0.709 31.140 31.823 0.042 0.000 0.686 41 V HN 0.210 nan 8.190 nan 0.000 0.468 42 L N 0.049 121.285 121.223 0.021 0.000 2.056 42 L HA -0.105 4.235 4.340 0.001 0.000 0.207 42 L C 2.821 179.698 176.870 0.011 0.000 1.078 42 L CA 2.225 57.073 54.840 0.013 0.000 0.749 42 L CB -0.629 41.434 42.059 0.006 0.000 0.901 42 L HN 0.347 nan 8.230 nan 0.000 0.433 43 K N 0.582 120.988 120.400 0.010 0.000 2.009 43 K HA -0.213 4.107 4.320 0.001 0.000 0.210 43 K C 2.296 178.904 176.600 0.013 0.000 1.049 43 K CA 1.529 57.821 56.287 0.008 0.000 0.929 43 K CB -0.021 32.482 32.500 0.006 0.000 0.714 43 K HN 0.179 nan 8.250 nan 0.000 0.440 44 R N -0.214 120.298 120.500 0.019 0.000 2.091 44 R HA -0.114 4.226 4.340 0.001 0.000 0.238 44 R C 2.223 178.537 176.300 0.024 0.000 1.136 44 R CA 1.391 57.506 56.100 0.026 0.000 0.959 44 R CB -0.312 30.012 30.300 0.039 0.000 0.856 44 R HN 0.261 nan 8.270 nan 0.000 0.437 45 A N 0.791 123.624 122.820 0.021 0.000 2.206 45 A HA -0.036 4.284 4.320 0.001 0.000 0.211 45 A C 0.822 178.414 177.584 0.013 0.000 1.158 45 A CA 0.980 53.028 52.037 0.017 0.000 0.761 45 A CB -0.441 18.568 19.000 0.015 0.000 0.801 45 A HN 0.483 nan 8.150 nan 0.000 0.473 46 T N -3.110 111.451 114.554 0.011 0.000 3.946 46 T HA -0.151 4.200 4.350 0.001 0.000 0.356 46 T C -0.134 174.570 174.700 0.007 0.000 0.758 46 T CA 0.552 62.657 62.100 0.008 0.000 1.911 46 T CB -2.993 65.879 68.868 0.008 0.000 1.835 46 T HN 0.689 nan 8.240 nan 0.000 0.807 47 V N 0.786 120.704 119.914 0.007 0.000 2.398 47 V HA 0.775 4.895 4.120 0.001 0.000 0.286 47 V C 0.977 177.072 176.094 0.003 0.000 1.026 47 V CA -0.727 61.576 62.300 0.006 0.000 0.868 47 V CB 1.453 33.281 31.823 0.008 0.000 0.982 47 V HN 0.965 nan 8.190 nan 0.000 0.443 48 A N 7.813 130.634 122.820 0.001 0.000 2.425 48 A HA 0.477 4.798 4.320 0.001 0.000 0.249 48 A C -0.867 176.714 177.584 -0.004 0.000 1.084 48 A CA -0.997 51.038 52.037 -0.002 0.000 0.781 48 A CB 0.124 19.123 19.000 -0.002 0.000 1.019 48 A HN 0.699 nan 8.150 nan 0.000 0.490 49 P HA -0.208 nan 4.420 nan 0.000 0.218 49 P C 0.966 178.260 177.300 -0.010 0.000 1.148 49 P CA 1.462 64.553 63.100 -0.014 0.000 0.822 49 P CB 0.068 31.751 31.700 -0.027 0.000 0.784 50 E N 0.078 120.273 120.200 -0.010 0.000 2.472 50 E HA -0.159 4.191 4.350 0.001 0.000 0.200 50 E C 0.432 177.036 176.600 0.006 0.000 1.046 50 E CA 0.935 57.333 56.400 -0.003 0.000 0.871 50 E CB -0.789 28.909 29.700 -0.004 0.000 0.806 50 E HN 0.203 nan 8.360 nan 0.000 0.533 51 D N 0.770 121.174 120.400 0.006 0.000 2.349 51 D HA 0.086 4.726 4.640 0.001 0.000 0.214 51 D C 0.065 176.374 176.300 0.015 0.000 1.063 51 D CA -0.012 53.995 54.000 0.010 0.000 0.847 51 D CB 0.561 41.366 40.800 0.009 0.000 0.933 51 D HN -0.027 nan 8.370 nan 0.000 0.513 52 V N 1.309 121.232 119.914 0.014 0.000 2.572 52 V HA -0.010 4.111 4.120 0.001 0.000 0.291 52 V C 1.503 177.616 176.094 0.031 0.000 1.039 52 V CA 0.280 62.592 62.300 0.021 0.000 1.055 52 V CB 1.573 33.406 31.823 0.017 0.000 0.969 52 V HN 0.049 nan 8.190 nan 0.000 0.482 53 S N 3.145 118.868 115.700 0.038 0.000 2.362 53 S HA 0.010 4.480 4.470 0.001 0.000 0.221 53 S C 0.524 175.168 174.600 0.073 0.000 1.032 53 S CA 0.911 59.141 58.200 0.051 0.000 0.973 53 S CB -0.063 63.167 63.200 0.051 0.000 0.849 53 S HN 0.981 nan 8.310 nan 0.000 0.465 54 E N -0.838 119.408 120.200 0.077 0.000 2.416 54 E HA 0.558 4.909 4.350 0.001 0.000 0.280 54 E C -1.954 174.680 176.600 0.056 0.000 1.055 54 E CA -0.941 55.523 56.400 0.107 0.000 0.825 54 E CB 1.403 31.224 29.700 0.202 0.000 1.312 54 E HN -0.093 nan 8.360 nan 0.000 0.452 55 V N 1.704 121.635 119.914 0.028 0.000 2.540 55 V HA 0.512 4.632 4.120 0.001 0.000 0.302 55 V C -0.497 175.472 176.094 -0.208 0.000 1.035 55 V CA -0.577 61.707 62.300 -0.028 0.000 0.873 55 V CB 1.318 33.124 31.823 -0.029 0.000 0.992 55 V HN 0.569 nan 8.190 nan 0.000 0.428 56 I N 5.016 125.455 120.570 -0.219 0.000 2.468 56 I HA 0.519 4.690 4.170 0.001 0.000 0.285 56 I C -1.147 174.858 176.117 -0.187 0.000 1.039 56 I CA -0.128 60.829 61.300 -0.573 0.000 1.074 56 I CB 1.637 39.221 38.000 -0.693 0.000 1.228 56 I HN 0.424 nan 8.210 nan 0.000 0.436 57 F N 2.740 122.436 119.950 -0.423 0.000 2.551 57 F HA 0.624 5.151 4.527 0.000 0.000 0.316 57 F C 0.897 176.594 175.800 -0.172 0.000 1.089 57 F CA -0.841 57.016 58.000 -0.240 0.000 0.915 57 F CB 2.321 41.217 39.000 -0.174 0.000 1.186 57 F HN 0.441 nan 8.300 nan 0.000 0.456 58 G N 1.125 109.894 108.800 -0.052 0.000 2.432 58 G HA2 0.406 4.366 3.960 0.001 0.000 0.257 58 G HA3 0.406 4.366 3.960 0.001 0.000 0.257 58 G C -1.813 173.184 174.900 0.162 0.000 1.238 58 G CA 0.210 45.319 45.100 0.015 0.000 0.838 58 G HN 0.728 nan 8.290 nan 0.000 0.547 59 H N 0.929 120.011 119.070 0.021 0.000 3.163 59 H HA 0.279 4.835 4.556 0.001 0.000 0.322 59 H C -0.130 175.203 175.328 0.008 0.000 1.047 59 H CA -0.642 55.422 56.048 0.026 0.000 1.418 59 H CB 1.243 31.033 29.762 0.047 0.000 2.016 59 H HN 0.158 nan 8.280 nan 0.000 0.454 60 V N 4.176 124.020 119.914 -0.117 0.000 2.627 60 V HA 0.155 4.275 4.120 0.001 0.000 0.239 60 V C 0.975 176.905 176.094 -0.275 0.000 1.077 60 V CA 0.617 62.819 62.300 -0.164 0.000 1.103 60 V CB 0.060 31.828 31.823 -0.092 0.000 0.802 60 V HN 0.577 nan 8.190 nan 0.000 0.482 61 L N 1.147 122.185 121.223 -0.308 0.000 2.360 61 L HA 0.529 4.869 4.340 0.001 0.000 0.265 61 L C 0.843 177.533 176.870 -0.300 0.000 1.066 61 L CA -0.089 54.618 54.840 -0.223 0.000 0.929 61 L CB 0.878 42.871 42.059 -0.110 0.000 1.306 61 L HN 0.210 nan 8.230 nan 0.000 0.434 62 A N 1.815 124.428 122.820 -0.345 0.000 2.348 62 A HA 0.478 4.798 4.320 0.001 0.000 0.224 62 A C 1.238 178.798 177.584 -0.040 0.000 1.227 62 A CA 0.042 51.923 52.037 -0.259 0.000 0.885 62 A CB 0.180 19.015 19.000 -0.275 0.000 0.933 62 A HN 0.583 nan 8.150 nan 0.000 0.506 63 A N -0.441 122.353 122.820 -0.044 0.000 2.524 63 A HA 0.444 4.764 4.320 0.001 0.000 0.250 63 A C 1.607 179.205 177.584 0.023 0.000 1.078 63 A CA 0.650 52.684 52.037 -0.005 0.000 0.761 63 A CB -0.684 18.310 19.000 -0.010 0.000 1.012 63 A HN 1.920 nan 8.150 nan 0.000 0.500 64 G N 0.771 109.589 108.800 0.031 0.000 2.179 64 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 64 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 64 G C 0.833 175.760 174.900 0.046 0.000 0.977 64 G CA 0.519 45.641 45.100 0.037 0.000 0.641 64 G HN 1.095 nan 8.290 nan 0.000 0.533 65 C N 1.101 120.440 119.300 0.064 0.000 2.576 65 C HA 0.567 5.028 4.460 0.001 0.000 0.267 65 C C 2.022 177.046 174.990 0.057 0.000 1.364 65 C CA 0.726 59.791 59.018 0.079 0.000 1.723 65 C CB -1.454 26.380 27.740 0.157 0.000 1.778 65 C HN 2.084 nan 8.230 nan 0.000 0.572 66 G N 0.308 109.136 108.800 0.047 0.000 2.728 66 G HA2 -0.157 3.803 3.960 0.001 0.000 0.294 66 G HA3 -0.157 3.803 3.960 0.001 0.000 0.294 66 G C -0.749 174.176 174.900 0.042 0.000 1.342 66 G CA -0.760 44.362 45.100 0.037 0.000 0.866 66 G HN 0.411 nan 8.290 nan 0.000 0.534 67 Q N 0.342 120.162 119.800 0.034 0.000 2.274 67 Q HA 0.210 4.550 4.340 0.001 0.000 0.280 67 Q C 1.038 177.065 176.000 0.045 0.000 1.047 67 Q CA 0.515 56.340 55.803 0.036 0.000 0.907 67 Q CB 0.243 28.997 28.738 0.026 0.000 1.171 67 Q HN 0.873 nan 8.270 nan 0.000 0.381 68 N N 3.833 122.569 118.700 0.061 0.000 2.684 68 N HA -0.169 4.571 4.740 0.001 0.000 0.284 68 N C -2.212 173.328 175.510 0.050 0.000 1.067 68 N CA -0.042 53.053 53.050 0.075 0.000 0.791 68 N CB -0.018 38.516 38.487 0.078 0.000 0.934 68 N HN 0.404 nan 8.380 nan 0.000 0.566 69 P HA -0.137 nan 4.420 nan 0.000 0.218 69 P C 1.480 178.719 177.300 -0.103 0.000 1.146 69 P CA 0.667 63.757 63.100 -0.016 0.000 0.813 69 P CB 0.247 31.944 31.700 -0.005 0.000 0.778 70 V N 0.140 120.005 119.914 -0.083 0.000 2.427 70 V HA -0.200 3.920 4.120 0.001 0.000 0.248 70 V C 2.747 178.751 176.094 -0.149 0.000 1.051 70 V CA 1.897 64.086 62.300 -0.184 0.000 1.048 70 V CB -1.037 30.717 31.823 -0.114 0.000 0.666 70 V HN 0.054 nan 8.190 nan 0.000 0.456 71 R N 0.472 120.947 120.500 -0.041 0.000 2.096 71 R HA -0.162 4.178 4.340 0.001 0.000 0.235 71 R C 2.231 178.519 176.300 -0.020 0.000 1.127 71 R CA 1.665 57.762 56.100 -0.005 0.000 0.968 71 R CB -0.448 29.883 30.300 0.052 0.000 0.861 71 R HN 0.609 nan 8.270 nan 0.000 0.440 72 Q N -0.460 119.321 119.800 -0.032 0.000 2.084 72 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 72 Q C 2.169 178.114 176.000 -0.091 0.000 0.978 72 Q CA 1.763 57.544 55.803 -0.037 0.000 0.844 72 Q CB -0.260 28.458 28.738 -0.034 0.000 0.898 72 Q HN 0.488 nan 8.270 nan 0.000 0.426 73 A N 0.549 123.270 122.820 -0.166 0.000 1.902 73 A HA -0.219 4.101 4.320 0.001 0.000 0.217 73 A C 2.207 179.665 177.584 -0.211 0.000 1.181 73 A CA 1.746 53.643 52.037 -0.232 0.000 0.623 73 A CB -0.821 17.934 19.000 -0.408 0.000 0.818 73 A HN 0.324 nan 8.150 nan 0.000 0.443 74 S N -0.598 114.982 115.700 -0.200 0.000 2.353 74 S HA -0.147 4.323 4.470 0.001 0.000 0.222 74 S C 1.921 176.458 174.600 -0.105 0.000 1.035 74 S CA 1.842 59.957 58.200 -0.143 0.000 1.025 74 S CB -0.539 62.602 63.200 -0.099 0.000 0.902 74 S HN 0.306 nan 8.310 nan 0.000 0.440 75 V N 1.452 121.314 119.914 -0.086 0.000 2.407 75 V HA -0.051 4.070 4.120 0.001 0.000 0.248 75 V C 2.699 178.722 176.094 -0.119 0.000 1.055 75 V CA 1.809 64.039 62.300 -0.117 0.000 1.049 75 V CB -1.449 30.329 31.823 -0.075 0.000 0.662 75 V HN 0.651 nan 8.190 nan 0.000 0.455 76 G N -0.596 108.148 108.800 -0.093 0.000 2.509 76 G HA2 -0.071 3.890 3.960 0.001 0.000 0.218 76 G HA3 -0.071 3.890 3.960 0.001 0.000 0.218 76 G C 1.480 176.331 174.900 -0.082 0.000 1.124 76 G CA 0.773 45.824 45.100 -0.082 0.000 0.776 76 G HN 0.614 nan 8.290 nan 0.000 0.547 77 A N -0.499 122.266 122.820 -0.091 0.000 2.238 77 A HA 0.480 4.800 4.320 0.001 0.000 0.208 77 A C 1.985 179.527 177.584 -0.069 0.000 1.177 77 A CA 1.269 53.261 52.037 -0.075 0.000 0.804 77 A CB -0.296 18.658 19.000 -0.078 0.000 0.823 77 A HN 1.478 nan 8.150 nan 0.000 0.482 78 G N -0.955 107.793 108.800 -0.087 0.000 2.176 78 G HA2 -0.192 3.768 3.960 0.001 0.000 0.232 78 G HA3 -0.192 3.768 3.960 0.001 0.000 0.232 78 G C 0.110 174.954 174.900 -0.093 0.000 0.986 78 G CA 0.070 45.117 45.100 -0.089 0.000 0.643 78 G HN 0.431 nan 8.290 nan 0.000 0.522 79 I N 2.741 123.255 120.570 -0.092 0.000 2.496 79 I HA 0.252 4.422 4.170 0.001 0.000 0.285 79 I C -1.401 174.648 176.117 -0.113 0.000 1.080 79 I CA -1.998 59.256 61.300 -0.076 0.000 1.404 79 I CB 0.870 38.840 38.000 -0.051 0.000 1.403 79 I HN -0.080 nan 8.210 nan 0.000 0.539 80 P HA 0.001 nan 4.420 nan 0.000 0.272 80 P C 0.208 177.485 177.300 -0.039 0.000 1.230 80 P CA 0.074 63.106 63.100 -0.113 0.000 0.788 80 P CB 0.365 32.041 31.700 -0.040 0.000 0.949 81 Y N -0.044 120.257 120.300 0.001 0.000 2.384 81 Y HA -0.219 4.331 4.550 0.001 0.000 0.289 81 Y C 2.565 178.472 175.900 0.011 0.000 1.152 81 Y CA 1.134 59.237 58.100 0.004 0.000 1.258 81 Y CB -0.474 37.988 38.460 0.003 0.000 0.979 81 Y HN 0.380 nan 8.280 nan 0.000 0.549 82 S N -0.708 115.085 115.700 0.155 0.000 2.474 82 S HA -0.047 4.424 4.470 0.001 0.000 0.235 82 S C 0.557 175.205 174.600 0.081 0.000 0.997 82 S CA 0.185 58.443 58.200 0.097 0.000 0.949 82 S CB -0.770 62.471 63.200 0.067 0.000 0.766 82 S HN 0.023 nan 8.310 nan 0.000 0.517 83 V N 4.104 124.066 119.914 0.081 0.000 2.364 83 V HA 0.377 4.497 4.120 0.001 0.000 0.272 83 V C -2.279 173.872 176.094 0.095 0.000 1.036 83 V CA -2.011 60.333 62.300 0.072 0.000 0.880 83 V CB 0.665 32.517 31.823 0.048 0.000 0.991 83 V HN 0.222 nan 8.190 nan 0.000 0.460 84 P HA 0.436 nan 4.420 nan 0.000 0.269 84 P C -0.687 176.731 177.300 0.196 0.000 1.215 84 P CA 0.048 63.241 63.100 0.155 0.000 0.780 84 P CB 0.715 32.515 31.700 0.165 0.000 0.898 85 A N 2.826 125.783 122.820 0.229 0.000 2.488 85 A HA 0.768 5.088 4.320 0.001 0.000 0.295 85 A C -1.654 176.092 177.584 0.271 0.000 1.045 85 A CA -0.518 51.617 52.037 0.163 0.000 0.703 85 A CB 1.291 20.318 19.000 0.045 0.000 1.271 85 A HN 0.667 nan 8.150 nan 0.000 0.400 86 W N 0.659 121.982 121.300 0.039 0.000 3.005 86 W HA 0.745 5.406 4.660 0.001 0.000 0.343 86 W C -0.797 175.767 176.519 0.075 0.000 1.243 86 W CA -0.208 57.165 57.345 0.046 0.000 1.186 86 W CB 0.835 30.318 29.460 0.038 0.000 1.453 86 W HN 1.280 nan 8.180 nan 0.000 0.575 87 S N 0.959 116.831 115.700 0.287 0.000 2.566 87 S HA 0.817 5.287 4.470 0.001 0.000 0.298 87 S C -0.370 174.365 174.600 0.225 0.000 1.083 87 S CA -0.433 57.842 58.200 0.125 0.000 0.978 87 S CB 1.558 64.863 63.200 0.175 0.000 1.073 87 S HN 1.099 nan 8.310 nan 0.000 0.491 88 C N 1.169 120.514 119.300 0.076 0.000 2.614 88 C HA 0.873 5.333 4.460 0.001 0.000 0.320 88 C C -0.793 174.243 174.990 0.077 0.000 1.200 88 C CA -0.580 58.512 59.018 0.124 0.000 1.700 88 C CB 1.306 29.090 27.740 0.072 0.000 2.275 88 C HN 0.960 nan 8.230 nan 0.000 0.492 89 Q N 2.744 122.589 119.800 0.075 0.000 2.292 89 Q HA 0.554 4.894 4.340 0.001 0.000 0.270 89 Q C -1.372 174.653 176.000 0.042 0.000 1.024 89 Q CA -0.190 55.638 55.803 0.041 0.000 0.768 89 Q CB 1.791 30.543 28.738 0.023 0.000 1.250 89 Q HN 1.109 nan 8.270 nan 0.000 0.447 90 M N 6.714 126.332 119.600 0.031 0.000 4.145 90 M HA 0.265 4.746 4.480 0.001 0.000 0.493 90 M C -0.692 175.628 176.300 0.032 0.000 1.957 90 M CA -0.098 55.225 55.300 0.038 0.000 0.584 90 M CB 0.252 32.878 32.600 0.042 0.000 1.446 90 M HN 0.753 nan 8.290 nan 0.000 0.557 94 S N 0.890 116.589 115.700 -0.001 0.000 2.374 94 S HA -0.078 4.392 4.470 0.001 0.000 0.227 94 S C 2.444 177.000 174.600 -0.072 0.000 1.037 94 S CA 1.858 60.044 58.200 -0.022 0.000 1.024 94 S CB -0.430 62.770 63.200 -0.001 0.000 0.861 94 S HN 0.674 nan 8.310 nan 0.000 0.456 95 G N 0.860 109.613 108.800 -0.078 0.000 2.443 95 G HA2 -0.093 3.867 3.960 0.001 0.000 0.219 95 G HA3 -0.093 3.867 3.960 0.001 0.000 0.219 95 G C 1.337 176.134 174.900 -0.171 0.000 1.131 95 G CA 0.518 45.528 45.100 -0.150 0.000 0.775 95 G HN 0.402 nan 8.290 nan 0.000 0.547 96 L N 0.329 121.480 121.223 -0.120 0.000 2.162 96 L HA 0.288 4.629 4.340 0.001 0.000 0.205 96 L C 2.545 179.304 176.870 -0.186 0.000 1.086 96 L CA 1.578 56.339 54.840 -0.132 0.000 0.778 96 L CB -0.328 41.687 42.059 -0.073 0.000 0.928 96 L HN 0.123 nan 8.230 nan 0.000 0.446 97 K N 0.398 120.705 120.400 -0.154 0.000 2.063 97 K HA -0.111 4.210 4.320 0.001 0.000 0.208 97 K C 2.002 178.455 176.600 -0.245 0.000 1.048 97 K CA 1.707 57.879 56.287 -0.192 0.000 0.928 97 K CB -0.646 31.802 32.500 -0.087 0.000 0.713 97 K HN 0.364 nan 8.250 nan 0.000 0.442 98 A N 0.103 122.786 122.820 -0.229 0.000 1.917 98 A HA -0.151 4.169 4.320 0.001 0.000 0.219 98 A C 2.324 179.736 177.584 -0.286 0.000 1.182 98 A CA 2.108 53.978 52.037 -0.278 0.000 0.633 98 A CB -0.893 17.913 19.000 -0.324 0.000 0.819 98 A HN 0.135 nan 8.150 nan 0.000 0.448 99 V N -0.748 118.995 119.914 -0.286 0.000 2.343 99 V HA -0.332 3.788 4.120 0.001 0.000 0.247 99 V C 2.646 178.533 176.094 -0.345 0.000 1.051 99 V CA 2.010 64.148 62.300 -0.270 0.000 1.036 99 V CB -1.344 30.342 31.823 -0.228 0.000 0.654 99 V HN 0.714 nan 8.190 nan 0.000 0.451 100 C N -0.160 118.827 119.300 -0.521 0.000 2.425 100 C HA -0.110 4.351 4.460 0.001 0.000 0.277 100 C C 2.669 177.285 174.990 -0.623 0.000 1.280 100 C CA 0.782 59.224 59.018 -0.959 0.000 1.744 100 C CB -1.196 25.552 27.740 -1.653 0.000 1.989 100 C HN 0.526 nan 8.230 nan 0.000 0.491 101 L N 1.136 122.139 121.223 -0.367 0.000 2.083 101 L HA -0.139 4.202 4.340 0.001 0.000 0.209 101 L C 2.889 179.728 176.870 -0.052 0.000 1.083 101 L CA 1.542 56.310 54.840 -0.120 0.000 0.752 101 L CB -0.742 41.322 42.059 0.008 0.000 0.899 101 L HN 0.329 nan 8.230 nan 0.000 0.433 102 A N -0.294 122.460 122.820 -0.110 0.000 1.902 102 A HA -0.157 4.163 4.320 0.001 0.000 0.217 102 A C 2.357 179.914 177.584 -0.045 0.000 1.181 102 A CA 1.758 53.758 52.037 -0.061 0.000 0.623 102 A CB -0.862 18.081 19.000 -0.094 0.000 0.818 102 A HN 0.181 nan 8.150 nan 0.000 0.443 103 V N 0.047 119.903 119.914 -0.096 0.000 2.324 103 V HA -0.368 3.753 4.120 0.001 0.000 0.250 103 V C 2.686 178.803 176.094 0.038 0.000 1.060 103 V CA 2.438 64.716 62.300 -0.037 0.000 1.042 103 V CB -0.926 30.854 31.823 -0.072 0.000 0.650 103 V HN 0.662 nan 8.190 nan 0.000 0.450 104 Q N -0.730 119.099 119.800 0.047 0.000 2.046 104 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 104 Q C 2.560 178.608 176.000 0.079 0.000 0.975 104 Q CA 1.866 57.732 55.803 0.104 0.000 0.836 104 Q CB -0.351 28.468 28.738 0.135 0.000 0.896 104 Q HN 0.593 nan 8.270 nan 0.000 0.428 105 S N 0.332 116.076 115.700 0.073 0.000 2.382 105 S HA -0.104 4.366 4.470 0.001 0.000 0.228 105 S C 1.890 176.525 174.600 0.057 0.000 1.027 105 S CA 0.809 59.054 58.200 0.076 0.000 0.991 105 S CB -0.129 63.133 63.200 0.104 0.000 0.823 105 S HN 0.269 nan 8.310 nan 0.000 0.469 106 I N 0.995 121.592 120.570 0.045 0.000 2.233 106 I HA -0.020 4.151 4.170 0.001 0.000 0.243 106 I C 2.722 178.862 176.117 0.038 0.000 1.093 106 I CA 1.069 62.390 61.300 0.036 0.000 1.380 106 I CB -0.803 37.212 38.000 0.024 0.000 1.067 106 I HN 0.416 nan 8.210 nan 0.000 0.413 107 G N 0.750 109.578 108.800 0.046 0.000 2.422 107 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 107 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 107 G C 1.710 176.636 174.900 0.044 0.000 1.146 107 G CA 0.458 45.587 45.100 0.048 0.000 0.769 107 G HN 0.394 nan 8.290 nan 0.000 0.547 108 I N -0.011 120.588 120.570 0.047 0.000 3.251 108 I HA 0.212 4.383 4.170 0.001 0.000 0.277 108 I C 1.822 177.959 176.117 0.032 0.000 1.268 108 I CA 0.926 62.250 61.300 0.040 0.000 1.449 108 I CB 0.189 38.216 38.000 0.045 0.000 1.083 108 I HN 0.326 nan 8.210 nan 0.000 0.464 109 G N 0.527 109.347 108.800 0.033 0.000 2.159 109 G HA2 -0.244 3.716 3.960 0.001 0.000 0.227 109 G HA3 -0.244 3.716 3.960 0.001 0.000 0.227 109 G C 0.521 175.438 174.900 0.029 0.000 0.986 109 G CA 0.389 45.506 45.100 0.028 0.000 0.651 109 G HN 0.358 nan 8.290 nan 0.000 0.523 110 D N 0.341 120.762 120.400 0.035 0.000 2.162 110 D HA 0.159 4.799 4.640 0.001 0.000 0.203 110 D C 1.221 177.546 176.300 0.042 0.000 0.967 110 D CA 1.435 55.457 54.000 0.037 0.000 0.840 110 D CB 0.205 41.029 40.800 0.041 0.000 0.972 110 D HN 0.382 nan 8.370 nan 0.000 0.482 111 S N -1.145 114.583 115.700 0.047 0.000 2.536 111 S HA 0.312 4.782 4.470 0.001 0.000 0.298 111 S C 0.998 175.620 174.600 0.036 0.000 1.083 111 S CA -0.650 57.579 58.200 0.048 0.000 0.995 111 S CB 2.271 65.509 63.200 0.063 0.000 1.058 111 S HN 0.130 nan 8.310 nan 0.000 0.488 112 S N 1.497 117.216 115.700 0.032 0.000 2.452 112 S HA 0.387 4.857 4.470 0.001 0.000 0.225 112 S C 0.309 174.921 174.600 0.021 0.000 1.057 112 S CA 0.056 58.270 58.200 0.024 0.000 0.949 112 S CB -0.193 63.020 63.200 0.021 0.000 0.836 112 S HN 0.624 nan 8.310 nan 0.000 0.518 113 I N 1.964 122.548 120.570 0.023 0.000 2.499 113 I HA 0.521 4.691 4.170 0.001 0.000 0.288 113 I C -1.562 174.568 176.117 0.021 0.000 1.048 113 I CA -0.922 60.389 61.300 0.018 0.000 1.062 113 I CB 2.438 40.447 38.000 0.016 0.000 1.238 113 I HN -0.002 nan 8.210 nan 0.000 0.426 114 V N 6.519 126.441 119.914 0.013 0.000 2.604 114 V HA 0.407 4.527 4.120 0.001 0.000 0.305 114 V C -0.212 175.882 176.094 0.001 0.000 1.043 114 V CA -0.784 61.522 62.300 0.010 0.000 0.888 114 V CB 2.393 34.217 31.823 0.000 0.000 0.995 114 V HN 0.376 nan 8.190 nan 0.000 0.429 115 V N 4.106 124.030 119.914 0.017 0.000 2.364 115 V HA 0.770 4.890 4.120 0.001 0.000 0.272 115 V C 0.481 176.596 176.094 0.035 0.000 1.036 115 V CA -0.164 62.160 62.300 0.039 0.000 0.880 115 V CB 1.153 33.028 31.823 0.087 0.000 0.991 115 V HN 1.023 nan 8.190 nan 0.000 0.460 116 A N 3.915 126.695 122.820 -0.067 0.000 2.354 116 A HA 1.059 5.380 4.320 0.001 0.000 0.321 116 A C 0.262 177.539 177.584 -0.513 0.000 1.125 116 A CA 0.086 51.987 52.037 -0.226 0.000 0.799 116 A CB 1.972 20.834 19.000 -0.230 0.000 1.293 116 A HN 1.257 nan 8.150 nan 0.000 0.452 117 G N -1.255 106.927 108.800 -1.029 0.000 2.348 117 G HA2 0.671 4.631 3.960 0.001 0.000 0.296 117 G HA3 0.671 4.631 3.960 0.001 0.000 0.296 117 G C -0.489 173.639 174.900 -1.287 0.000 1.258 117 G CA 0.278 44.568 45.100 -1.351 0.000 0.868 117 G HN 1.796 nan 8.290 nan 0.000 0.488 118 G N -0.894 107.369 108.800 -0.894 0.000 2.692 118 G HA2 0.799 4.759 3.960 0.001 0.000 0.291 118 G HA3 0.799 4.759 3.960 0.001 0.000 0.291 118 G C -0.713 174.201 174.900 0.023 0.000 1.423 118 G CA -0.068 44.849 45.100 -0.305 0.000 0.843 118 G HN 1.532 nan 8.290 nan 0.000 0.486 119 M N -0.404 119.276 119.600 0.133 0.000 2.465 119 M HA 0.897 5.377 4.480 0.001 0.000 0.284 119 M C -1.892 174.453 176.300 0.074 0.000 1.212 119 M CA -0.934 54.424 55.300 0.097 0.000 0.910 119 M CB 2.778 35.421 32.600 0.071 0.000 1.725 119 M HN 0.472 nan 8.290 nan 0.000 0.477 120 E N 1.706 121.934 120.200 0.046 0.000 2.347 120 E HA 0.405 4.755 4.350 0.001 0.000 0.285 120 E C -2.079 174.543 176.600 0.037 0.000 0.925 120 E CA -0.281 56.167 56.400 0.080 0.000 0.779 120 E CB 1.745 31.465 29.700 0.033 0.000 1.233 120 E HN 0.731 nan 8.360 nan 0.000 0.414 121 N N 5.153 123.892 118.700 0.064 0.000 2.706 121 N HA 0.216 4.956 4.740 0.001 0.000 0.240 121 N C 0.165 175.711 175.510 0.061 0.000 1.039 121 N CA -0.067 53.012 53.050 0.049 0.000 0.888 121 N CB 0.555 39.071 38.487 0.047 0.000 1.128 121 N HN 0.686 nan 8.380 nan 0.000 0.512 122 M N 0.410 120.028 119.600 0.031 0.000 2.319 122 M HA -0.076 4.404 4.480 0.001 0.000 0.265 122 M C 1.711 178.127 176.300 0.193 0.000 1.068 122 M CA 0.920 56.233 55.300 0.021 0.000 1.118 122 M CB 0.064 32.577 32.600 -0.145 0.000 1.395 122 M HN 0.315 nan 8.290 nan 0.000 0.435 123 S N 0.714 116.574 115.700 0.267 0.000 2.383 123 S HA -0.119 4.352 4.470 0.001 0.000 0.229 123 S C 1.676 176.379 174.600 0.170 0.000 1.030 123 S CA 1.269 59.652 58.200 0.305 0.000 1.002 123 S CB -0.225 63.072 63.200 0.162 0.000 0.829 123 S HN 0.448 nan 8.310 nan 0.000 0.467 124 K N 1.147 121.619 120.400 0.120 0.000 2.444 124 K HA 0.281 4.601 4.320 0.001 0.000 0.193 124 K C 0.351 177.004 176.600 0.089 0.000 1.024 124 K CA -0.157 56.182 56.287 0.087 0.000 1.077 124 K CB 0.117 32.656 32.500 0.065 0.000 0.833 124 K HN 0.276 nan 8.250 nan 0.000 0.517 125 A N 3.685 126.566 122.820 0.101 0.000 2.492 125 A HA 0.162 4.482 4.320 0.001 0.000 0.254 125 A C -2.006 175.623 177.584 0.074 0.000 1.091 125 A CA -1.030 51.045 52.037 0.063 0.000 0.768 125 A CB -0.135 18.885 19.000 0.034 0.000 1.028 125 A HN 0.040 nan 8.150 nan 0.000 0.498 126 P HA 0.362 nan 4.420 nan 0.000 0.279 126 P C -0.731 176.599 177.300 0.051 0.000 1.276 126 P CA -0.308 62.849 63.100 0.095 0.000 0.801 126 P CB 0.637 32.381 31.700 0.073 0.000 1.127 127 H N -1.136 117.955 119.070 0.035 0.000 2.488 127 H HA 0.521 5.078 4.556 0.000 0.000 0.347 127 H C -0.147 175.198 175.328 0.029 0.000 1.174 127 H CA -0.136 55.932 56.048 0.034 0.000 1.307 127 H CB 0.437 30.219 29.762 0.033 0.000 1.517 127 H HN 0.171 nan 8.280 nan 0.000 0.554 128 L N 1.170 122.464 121.223 0.118 0.000 2.385 128 L HA 0.738 5.078 4.340 0.001 0.000 0.273 128 L C -0.557 176.368 176.870 0.091 0.000 0.990 128 L CA -1.046 53.841 54.840 0.078 0.000 0.821 128 L CB 1.868 43.951 42.059 0.041 0.000 1.279 128 L HN 0.615 nan 8.230 nan 0.000 0.412 129 A N 2.160 125.030 122.820 0.083 0.000 2.393 129 A HA 0.575 4.895 4.320 0.001 0.000 0.306 129 A C -1.802 175.841 177.584 0.098 0.000 1.050 129 A CA -0.422 51.664 52.037 0.082 0.000 0.724 129 A CB 1.290 20.318 19.000 0.047 0.000 1.248 129 A HN 0.621 nan 8.150 nan 0.000 0.424 130 Y N 3.570 123.877 120.300 0.012 0.000 2.454 130 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 130 Y C -0.093 175.811 175.900 0.007 0.000 0.970 130 Y CA -0.626 57.478 58.100 0.007 0.000 1.204 130 Y CB 0.651 39.113 38.460 0.003 0.000 1.122 130 Y HN 0.509 nan 8.280 nan 0.000 0.514 131 L N 5.536 126.410 121.223 -0.582 0.000 2.731 131 L HA 0.293 4.634 4.340 0.001 0.000 0.240 131 L C 1.751 178.320 176.870 -0.502 0.000 1.120 131 L CA 0.020 54.603 54.840 -0.429 0.000 0.913 131 L CB 0.078 42.015 42.059 -0.202 0.000 1.213 131 L HN 0.569 nan 8.230 nan 0.000 0.515 132 R N -0.330 119.703 120.500 -0.779 0.000 2.153 132 R HA -0.007 4.333 4.340 0.001 0.000 0.218 132 R C 1.943 178.098 176.300 -0.243 0.000 1.072 132 R CA 1.232 57.101 56.100 -0.386 0.000 0.990 132 R CB -0.203 29.974 30.300 -0.206 0.000 0.889 132 R HN 0.180 nan 8.270 nan 0.000 0.452 133 T N -0.414 113.977 114.554 -0.273 0.000 2.770 133 T HA 0.106 4.457 4.350 0.001 0.000 0.258 133 T C 0.738 175.410 174.700 -0.046 0.000 1.039 133 T CA 1.345 63.440 62.100 -0.008 0.000 1.143 133 T CB -0.027 68.950 68.868 0.181 0.000 0.866 133 T HN 0.542 nan 8.240 nan 0.000 0.428 134 G N 0.685 109.436 108.800 -0.082 0.000 3.434 134 G HA2 -0.056 3.905 3.960 0.001 0.000 0.686 134 G HA3 -0.056 3.905 3.960 0.001 0.000 0.686 134 G C -0.674 174.218 174.900 -0.012 0.000 1.099 134 G CA -0.512 44.554 45.100 -0.056 0.000 0.931 134 G HN 0.456 nan 8.290 nan 0.000 0.520 135 V N 4.662 124.570 119.914 -0.009 0.000 2.368 135 V HA 0.428 4.549 4.120 0.001 0.000 0.266 135 V C 1.791 177.888 176.094 0.006 0.000 1.045 135 V CA 0.683 62.990 62.300 0.012 0.000 0.899 135 V CB 0.971 32.805 31.823 0.019 0.000 1.006 135 V HN 0.988 nan 8.190 nan 0.000 0.470 136 K N 5.414 125.820 120.400 0.009 0.000 2.015 136 K HA -0.124 4.197 4.320 0.001 0.000 0.216 136 K C 0.505 177.109 176.600 0.006 0.000 1.052 136 K CA 2.310 58.601 56.287 0.007 0.000 0.937 136 K CB 0.067 32.572 32.500 0.009 0.000 0.719 136 K HN 0.629 nan 8.250 nan 0.000 0.446 137 I N -1.206 119.369 120.570 0.009 0.000 2.685 137 I HA 0.406 4.576 4.170 0.001 0.000 0.289 137 I C -1.175 174.949 176.117 0.012 0.000 1.292 137 I CA 0.236 61.542 61.300 0.009 0.000 1.050 137 I CB 1.908 39.913 38.000 0.007 0.000 1.301 137 I HN 0.486 nan 8.210 nan 0.000 0.425 138 G N 5.054 113.861 108.800 0.012 0.000 2.340 138 G HA2 0.062 4.022 3.960 0.001 0.000 0.527 138 G HA3 0.062 4.022 3.960 0.001 0.000 0.527 138 G C -1.504 173.406 174.900 0.016 0.000 1.381 138 G CA -0.636 44.472 45.100 0.014 0.000 1.001 138 G HN 0.843 nan 8.290 nan 0.000 0.626 139 E N -0.467 119.744 120.200 0.018 0.000 2.390 139 E HA 0.539 4.890 4.350 0.001 0.000 0.261 139 E C 0.024 176.640 176.600 0.027 0.000 1.076 139 E CA -0.355 56.057 56.400 0.020 0.000 0.905 139 E CB 0.763 30.474 29.700 0.019 0.000 0.984 139 E HN 0.643 nan 8.360 nan 0.000 0.427 140 M N 4.508 124.126 119.600 0.030 0.000 2.457 140 M HA 0.481 4.961 4.480 0.001 0.000 0.300 140 M C -2.531 173.796 176.300 0.045 0.000 1.141 140 M CA -1.872 53.453 55.300 0.042 0.000 0.901 140 M CB 2.077 34.701 32.600 0.040 0.000 1.687 140 M HN 0.358 nan 8.290 nan 0.000 0.449 141 P HA 0.318 nan 4.420 nan 0.000 0.284 141 P C -1.588 175.757 177.300 0.075 0.000 1.253 141 P CA -0.382 62.755 63.100 0.061 0.000 0.800 141 P CB 0.925 32.660 31.700 0.058 0.000 0.961 142 L N 2.262 123.538 121.223 0.089 0.000 2.270 142 L HA 0.231 4.571 4.340 0.001 0.000 0.286 142 L C 0.616 177.608 176.870 0.203 0.000 1.059 142 L CA -0.166 54.754 54.840 0.133 0.000 0.839 142 L CB 0.546 42.670 42.059 0.108 0.000 1.221 142 L HN 0.354 nan 8.230 nan 0.000 0.431 143 T N 1.326 115.960 114.554 0.133 0.000 2.869 143 T HA 0.040 4.390 4.350 0.001 0.000 0.295 143 T C -0.030 174.636 174.700 -0.056 0.000 0.987 143 T CA -0.272 61.867 62.100 0.065 0.000 1.109 143 T CB 0.883 69.767 68.868 0.027 0.000 0.932 143 T HN 0.353 nan 8.240 nan 0.000 0.518 144 D N 1.917 122.214 120.400 -0.171 0.000 2.336 144 D HA 0.074 4.715 4.640 0.001 0.000 0.249 144 D C 1.410 177.559 176.300 -0.253 0.000 1.213 144 D CA -0.166 53.537 54.000 -0.495 0.000 0.870 144 D CB 0.968 41.592 40.800 -0.294 0.000 1.076 144 D HN 0.544 nan 8.370 nan 0.000 0.483 145 S N 3.826 119.381 115.700 -0.241 0.000 2.419 145 S HA -0.173 4.298 4.470 0.001 0.000 0.233 145 S C 2.126 176.658 174.600 -0.112 0.000 1.016 145 S CA 0.470 58.594 58.200 -0.128 0.000 0.974 145 S CB -0.281 62.866 63.200 -0.088 0.000 0.786 145 S HN 0.639 nan 8.310 nan 0.000 0.492 146 I N 1.390 121.892 120.570 -0.114 0.000 2.179 146 I HA -0.172 3.998 4.170 0.001 0.000 0.242 146 I C 2.492 178.549 176.117 -0.101 0.000 1.088 146 I CA 1.381 62.621 61.300 -0.100 0.000 1.357 146 I CB -0.453 37.495 38.000 -0.087 0.000 1.051 146 I HN 0.295 nan 8.210 nan 0.000 0.409 147 L N -0.270 120.902 121.223 -0.085 0.000 2.027 147 L HA -0.258 4.083 4.340 0.001 0.000 0.206 147 L C 2.847 179.654 176.870 -0.105 0.000 1.074 147 L CA 1.141 55.927 54.840 -0.091 0.000 0.745 147 L CB -0.667 41.371 42.059 -0.033 0.000 0.898 147 L HN 0.478 nan 8.230 nan 0.000 0.433 148 C N 0.339 119.586 119.300 -0.089 0.000 2.462 148 C HA -0.149 4.311 4.460 0.001 0.000 0.278 148 C C 2.308 177.244 174.990 -0.090 0.000 1.253 148 C CA 1.333 60.303 59.018 -0.081 0.000 1.713 148 C CB -0.589 27.110 27.740 -0.068 0.000 2.049 148 C HN 0.541 nan 8.230 nan 0.000 0.477 149 D N -0.882 119.464 120.400 -0.091 0.000 2.388 149 D HA 0.156 4.796 4.640 0.001 0.000 0.208 149 D C 2.091 178.336 176.300 -0.091 0.000 1.035 149 D CA 1.241 55.188 54.000 -0.088 0.000 0.875 149 D CB -0.375 40.375 40.800 -0.083 0.000 0.984 149 D HN 0.623 nan 8.370 nan 0.000 0.508 150 G N 0.122 108.862 108.800 -0.101 0.000 2.556 150 G HA2 0.087 4.047 3.960 0.001 0.000 0.209 150 G HA3 0.087 4.047 3.960 0.001 0.000 0.209 150 G C 1.318 176.158 174.900 -0.099 0.000 1.159 150 G CA -0.003 45.035 45.100 -0.103 0.000 0.828 150 G HN 0.179 nan 8.290 nan 0.000 0.553 151 L N 0.758 121.898 121.223 -0.139 0.000 2.966 151 L HA 0.287 4.627 4.340 0.001 0.000 0.262 151 L C -0.068 176.618 176.870 -0.306 0.000 1.165 151 L CA 0.087 54.804 54.840 -0.205 0.000 0.978 151 L CB 1.136 43.028 42.059 -0.278 0.000 1.337 151 L HN -0.044 nan 8.230 nan 0.000 0.563 152 T N -0.061 114.376 114.554 -0.195 0.000 2.758 152 T HA 0.170 4.520 4.350 0.001 0.000 0.285 152 T C -0.516 174.138 174.700 -0.078 0.000 0.981 152 T CA -0.385 61.630 62.100 -0.141 0.000 0.965 152 T CB 1.971 70.772 68.868 -0.112 0.000 0.927 152 T HN -0.023 nan 8.240 nan 0.000 0.448 153 D N 2.173 122.559 120.400 -0.022 0.000 2.458 153 D HA 0.301 4.941 4.640 0.001 0.000 0.243 153 D C 1.151 177.406 176.300 -0.075 0.000 1.146 153 D CA -0.157 53.853 54.000 0.017 0.000 0.877 153 D CB 0.742 41.628 40.800 0.142 0.000 1.176 153 D HN 0.528 nan 8.370 nan 0.000 0.461 154 A N 3.330 126.000 122.820 -0.250 0.000 2.014 154 A HA -0.064 4.257 4.320 0.001 0.000 0.218 154 A C 1.533 178.778 177.584 -0.564 0.000 1.163 154 A CA 0.769 52.523 52.037 -0.471 0.000 0.652 154 A CB -0.489 18.102 19.000 -0.683 0.000 0.808 154 A HN 0.653 nan 8.150 nan 0.000 0.449 155 F N -1.659 118.231 119.950 -0.099 0.000 2.387 155 F HA 0.096 4.623 4.527 0.001 0.000 0.294 155 F C 2.133 177.690 175.800 -0.405 0.000 1.093 155 F CA 0.972 58.812 58.000 -0.268 0.000 1.420 155 F CB -0.045 38.747 39.000 -0.346 0.000 1.086 155 F HN 0.304 nan 8.300 nan 0.000 0.531 156 H N -1.575 117.573 119.070 0.129 0.000 3.058 156 H HA 0.167 4.723 4.556 0.001 0.000 0.266 156 H C 0.199 175.549 175.328 0.038 0.000 1.135 156 H CA 0.136 56.234 56.048 0.084 0.000 1.174 156 H CB 0.054 29.870 29.762 0.090 0.000 1.581 156 H HN 0.015 nan 8.280 nan 0.000 0.553 157 N N 1.604 120.355 118.700 0.085 0.000 2.725 157 N HA -0.171 4.569 4.740 0.001 0.000 0.251 157 N C -0.517 175.034 175.510 0.069 0.000 1.031 157 N CA 0.740 53.815 53.050 0.041 0.000 0.720 157 N CB -1.631 36.871 38.487 0.025 0.000 0.930 157 N HN 0.529 nan 8.380 nan 0.000 0.543 158 C N -1.244 118.107 119.300 0.086 0.000 2.707 158 C HA 0.655 5.116 4.460 0.001 0.000 0.313 158 C C 0.776 175.810 174.990 0.074 0.000 1.209 158 C CA -1.513 57.559 59.018 0.089 0.000 1.635 158 C CB 1.592 29.383 27.740 0.086 0.000 2.206 158 C HN 0.491 nan 8.230 nan 0.000 0.485 159 H N 2.263 121.351 119.070 0.031 0.000 2.852 159 H HA 0.089 4.645 4.556 0.001 0.000 0.362 159 H C 1.233 176.488 175.328 -0.121 0.000 1.122 159 H CA 0.368 56.411 56.048 -0.008 0.000 1.419 159 H CB 0.891 30.677 29.762 0.040 0.000 1.401 159 H HN 0.764 nan 8.280 nan 0.000 0.609 160 M N 3.167 122.872 119.600 0.175 0.000 2.143 160 M HA -0.148 4.333 4.480 0.001 0.000 0.258 160 M C 2.297 178.425 176.300 -0.287 0.000 1.071 160 M CA 1.628 56.998 55.300 0.116 0.000 1.088 160 M CB -1.558 31.233 32.600 0.318 0.000 1.360 160 M HN 0.778 nan 8.290 nan 0.000 0.404 161 G N 0.153 108.551 108.800 -0.671 0.000 2.448 161 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 161 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 161 G C 1.527 175.935 174.900 -0.820 0.000 1.127 161 G CA 0.277 44.428 45.100 -1.582 0.000 0.766 161 G HN 0.337 nan 8.290 nan 0.000 0.552 162 I N 2.183 122.518 120.570 -0.392 0.000 2.315 162 I HA -0.130 4.040 4.170 0.001 0.000 0.248 162 I C 3.172 179.182 176.117 -0.177 0.000 1.117 162 I CA 1.902 63.103 61.300 -0.164 0.000 1.404 162 I CB -1.460 36.523 38.000 -0.028 0.000 1.071 162 I HN 0.353 nan 8.210 nan 0.000 0.419 163 T N -0.244 114.198 114.554 -0.187 0.000 2.833 163 T HA -0.101 4.249 4.350 0.001 0.000 0.269 163 T C 2.032 176.611 174.700 -0.202 0.000 1.054 163 T CA 1.267 63.281 62.100 -0.143 0.000 1.135 163 T CB -0.413 68.414 68.868 -0.069 0.000 0.869 163 T HN 0.269 nan 8.240 nan 0.000 0.466 164 A N 1.766 124.333 122.820 -0.423 0.000 1.930 164 A HA -0.057 4.263 4.320 0.001 0.000 0.217 164 A C 2.465 179.912 177.584 -0.229 0.000 1.175 164 A CA 1.379 53.151 52.037 -0.442 0.000 0.627 164 A CB -0.511 17.842 19.000 -1.079 0.000 0.815 164 A HN 0.501 nan 8.150 nan 0.000 0.443 165 E N 0.599 120.674 120.200 -0.208 0.000 2.110 165 E HA -0.164 4.187 4.350 0.001 0.000 0.193 165 E C 1.666 178.249 176.600 -0.029 0.000 0.988 165 E CA 1.058 57.410 56.400 -0.079 0.000 0.804 165 E CB -0.437 29.233 29.700 -0.050 0.000 0.745 165 E HN 0.586 nan 8.360 nan 0.000 0.458 166 N N 0.683 119.359 118.700 -0.039 0.000 2.069 166 N HA -0.128 4.612 4.740 0.001 0.000 0.191 166 N C 2.066 177.633 175.510 0.095 0.000 1.031 166 N CA 0.914 53.969 53.050 0.009 0.000 0.852 166 N CB -0.511 37.969 38.487 -0.011 0.000 1.018 166 N HN 0.019 nan 8.380 nan 0.000 0.423 167 V N 1.621 121.593 119.914 0.098 0.000 2.358 167 V HA -0.156 3.965 4.120 0.001 0.000 0.246 167 V C 2.437 178.682 176.094 0.252 0.000 1.047 167 V CA 1.638 64.074 62.300 0.226 0.000 1.035 167 V CB -0.954 30.873 31.823 0.006 0.000 0.658 167 V HN 0.293 nan 8.190 nan 0.000 0.452 168 A N -0.024 122.863 122.820 0.112 0.000 1.908 168 A HA -0.310 4.010 4.320 0.001 0.000 0.218 168 A C 2.321 179.972 177.584 0.112 0.000 1.181 168 A CA 2.450 54.549 52.037 0.103 0.000 0.627 168 A CB -0.482 18.549 19.000 0.052 0.000 0.818 168 A HN 0.552 nan 8.150 nan 0.000 0.445 169 K N -0.493 119.957 120.400 0.084 0.000 2.025 169 K HA -0.187 4.133 4.320 0.001 0.000 0.207 169 K C 2.155 178.776 176.600 0.035 0.000 1.049 169 K CA 1.808 58.123 56.287 0.048 0.000 0.933 169 K CB -0.136 32.378 32.500 0.023 0.000 0.714 169 K HN 0.250 nan 8.250 nan 0.000 0.438 170 K N -0.053 120.385 120.400 0.063 0.000 2.103 170 K HA -0.110 4.210 4.320 0.001 0.000 0.204 170 K C 1.287 177.750 176.600 -0.230 0.000 1.052 170 K CA 1.373 57.596 56.287 -0.106 0.000 0.945 170 K CB -0.153 32.257 32.500 -0.150 0.000 0.722 170 K HN 0.351 nan 8.250 nan 0.000 0.443 171 W N 1.620 122.913 121.300 -0.013 0.000 3.290 171 W HA 0.164 4.825 4.660 0.001 0.000 0.287 171 W C -0.414 176.101 176.519 -0.006 0.000 1.288 171 W CA 0.084 57.423 57.345 -0.009 0.000 1.725 171 W CB -0.019 29.436 29.460 -0.008 0.000 1.103 171 W HN 0.269 nan 8.180 nan 0.000 0.670 172 Q N -0.042 119.830 119.800 0.119 0.000 2.460 172 Q HA -0.181 4.160 4.340 0.001 0.000 0.311 172 Q C -0.575 175.479 176.000 0.089 0.000 1.396 172 Q CA 0.256 56.101 55.803 0.070 0.000 0.838 172 Q CB -1.960 26.793 28.738 0.025 0.000 1.140 172 Q HN -0.105 nan 8.270 nan 0.000 0.415 173 V N 1.761 121.739 119.914 0.105 0.000 2.304 173 V HA 0.256 4.376 4.120 0.001 0.000 0.269 173 V C 0.851 176.983 176.094 0.063 0.000 1.036 173 V CA 0.131 62.481 62.300 0.085 0.000 0.840 173 V CB 1.285 33.163 31.823 0.092 0.000 1.036 173 V HN 0.478 nan 8.190 nan 0.000 0.466 174 S N 4.582 120.312 115.700 0.051 0.000 2.600 174 S HA 0.244 4.715 4.470 0.001 0.000 0.265 174 S C 1.239 175.866 174.600 0.045 0.000 1.325 174 S CA -0.228 57.997 58.200 0.043 0.000 1.002 174 S CB 1.195 64.415 63.200 0.034 0.000 0.921 174 S HN 0.651 nan 8.310 nan 0.000 0.554 175 R N 1.061 121.587 120.500 0.043 0.000 2.113 175 R HA -0.196 4.145 4.340 0.001 0.000 0.244 175 R C 2.182 178.507 176.300 0.042 0.000 1.142 175 R CA 2.546 58.673 56.100 0.046 0.000 0.953 175 R CB -1.240 29.085 30.300 0.041 0.000 0.860 175 R HN 0.944 nan 8.270 nan 0.000 0.438 176 E N -0.462 119.758 120.200 0.035 0.000 2.051 176 E HA -0.191 4.160 4.350 0.001 0.000 0.192 176 E C 1.308 177.927 176.600 0.032 0.000 0.991 176 E CA 1.588 58.006 56.400 0.031 0.000 0.799 176 E CB -0.141 29.575 29.700 0.025 0.000 0.748 176 E HN 0.388 nan 8.360 nan 0.000 0.449 177 D N 0.459 120.880 120.400 0.035 0.000 2.116 177 D HA -0.208 4.432 4.640 0.001 0.000 0.193 177 D C 2.027 178.350 176.300 0.040 0.000 0.998 177 D CA 1.244 55.266 54.000 0.036 0.000 0.836 177 D CB -0.268 40.556 40.800 0.041 0.000 0.951 177 D HN 0.356 nan 8.370 nan 0.000 0.449 178 Q N 0.046 119.875 119.800 0.048 0.000 2.079 178 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 178 Q C 1.644 177.676 176.000 0.052 0.000 0.974 178 Q CA 1.050 56.887 55.803 0.057 0.000 0.840 178 Q CB 0.056 28.837 28.738 0.072 0.000 0.898 178 Q HN 0.261 nan 8.270 nan 0.000 0.430 179 D N 0.616 121.044 120.400 0.046 0.000 2.144 179 D HA -0.101 4.539 4.640 0.001 0.000 0.200 179 D C 1.601 177.920 176.300 0.031 0.000 0.978 179 D CA 1.033 55.057 54.000 0.039 0.000 0.833 179 D CB 0.009 40.829 40.800 0.034 0.000 0.961 179 D HN 0.154 nan 8.370 nan 0.000 0.470 180 K N 0.362 120.779 120.400 0.029 0.000 2.032 180 K HA -0.091 4.229 4.320 0.001 0.000 0.209 180 K C 2.168 178.783 176.600 0.025 0.000 1.048 180 K CA 0.697 56.999 56.287 0.025 0.000 0.927 180 K CB -0.160 32.354 32.500 0.023 0.000 0.712 180 K HN -0.018 nan 8.250 nan 0.000 0.441 181 V N 1.335 121.266 119.914 0.028 0.000 2.343 181 V HA -0.282 3.838 4.120 0.001 0.000 0.247 181 V C 2.347 178.458 176.094 0.029 0.000 1.051 181 V CA 2.080 64.397 62.300 0.027 0.000 1.036 181 V CB -0.687 31.153 31.823 0.029 0.000 0.654 181 V HN 0.391 nan 8.190 nan 0.000 0.451 182 A N -0.316 122.524 122.820 0.032 0.000 1.877 182 A HA -0.172 4.148 4.320 0.001 0.000 0.216 182 A C 2.392 179.987 177.584 0.020 0.000 1.186 182 A CA 2.142 54.196 52.037 0.028 0.000 0.620 182 A CB -0.740 18.280 19.000 0.032 0.000 0.822 182 A HN 0.333 nan 8.150 nan 0.000 0.443 183 V N -0.438 119.488 119.914 0.019 0.000 2.343 183 V HA -0.239 3.882 4.120 0.001 0.000 0.247 183 V C 2.500 178.607 176.094 0.021 0.000 1.051 183 V CA 1.960 64.270 62.300 0.016 0.000 1.036 183 V CB -0.759 31.073 31.823 0.016 0.000 0.654 183 V HN 0.566 nan 8.190 nan 0.000 0.451 184 L N -0.010 121.227 121.223 0.023 0.000 2.012 184 L HA -0.166 4.175 4.340 0.001 0.000 0.210 184 L C 2.707 179.598 176.870 0.035 0.000 1.073 184 L CA 2.381 57.237 54.840 0.027 0.000 0.748 184 L CB -0.649 41.425 42.059 0.025 0.000 0.891 184 L HN 0.358 nan 8.230 nan 0.000 0.431 185 S N -1.532 114.189 115.700 0.036 0.000 2.356 185 S HA -0.226 4.244 4.470 0.001 0.000 0.223 185 S C 2.001 176.634 174.600 0.057 0.000 1.032 185 S CA 1.296 59.525 58.200 0.048 0.000 1.005 185 S CB -0.237 62.987 63.200 0.040 0.000 0.867 185 S HN 0.540 nan 8.310 nan 0.000 0.449 186 Q N 1.067 120.891 119.800 0.039 0.000 2.061 186 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 186 Q C 2.038 178.078 176.000 0.066 0.000 0.984 186 Q CA 1.783 57.612 55.803 0.044 0.000 0.846 186 Q CB -0.881 27.866 28.738 0.015 0.000 0.902 186 Q HN 0.717 nan 8.270 nan 0.000 0.421 187 N N 0.175 118.902 118.700 0.045 0.000 2.120 187 N HA -0.114 4.627 4.740 0.001 0.000 0.188 187 N C 1.901 177.431 175.510 0.034 0.000 1.024 187 N CA 0.572 53.641 53.050 0.032 0.000 0.852 187 N CB -0.046 38.452 38.487 0.018 0.000 1.003 187 N HN 0.152 nan 8.380 nan 0.000 0.424 188 R N 0.221 120.751 120.500 0.049 0.000 2.081 188 R HA -0.054 4.286 4.340 0.001 0.000 0.235 188 R C 2.069 178.422 176.300 0.089 0.000 1.131 188 R CA 1.441 57.577 56.100 0.060 0.000 0.960 188 R CB -0.407 29.936 30.300 0.072 0.000 0.856 188 R HN 0.217 nan 8.270 nan 0.000 0.436 189 T N 0.498 115.135 114.554 0.137 0.000 2.777 189 T HA -0.164 4.187 4.350 0.001 0.000 0.266 189 T C 1.649 176.467 174.700 0.196 0.000 1.040 189 T CA 1.290 63.533 62.100 0.239 0.000 1.141 189 T CB -0.091 68.918 68.868 0.234 0.000 0.868 189 T HN 0.389 nan 8.240 nan 0.000 0.444 190 E N 0.980 121.251 120.200 0.119 0.000 2.085 190 E HA -0.205 4.145 4.350 0.001 0.000 0.194 190 E C 2.025 178.571 176.600 -0.091 0.000 0.994 190 E CA 1.139 57.532 56.400 -0.012 0.000 0.801 190 E CB -0.025 29.623 29.700 -0.086 0.000 0.743 190 E HN 0.288 nan 8.360 nan 0.000 0.453 191 N N 0.449 119.107 118.700 -0.069 0.000 2.120 191 N HA -0.149 4.591 4.740 0.001 0.000 0.188 191 N C 1.636 177.017 175.510 -0.215 0.000 1.024 191 N CA 1.405 54.385 53.050 -0.117 0.000 0.852 191 N CB -0.513 37.931 38.487 -0.071 0.000 1.003 191 N HN 0.265 nan 8.380 nan 0.000 0.424 192 A N 1.083 123.791 122.820 -0.188 0.000 1.933 192 A HA -0.159 4.162 4.320 0.001 0.000 0.218 192 A C 2.177 179.500 177.584 -0.434 0.000 1.175 192 A CA 1.234 53.018 52.037 -0.421 0.000 0.628 192 A CB -0.530 18.217 19.000 -0.423 0.000 0.814 192 A HN 0.334 nan 8.150 nan 0.000 0.444 193 Q N -0.347 119.387 119.800 -0.110 0.000 2.050 193 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 193 Q C 1.981 177.930 176.000 -0.085 0.000 0.980 193 Q CA 1.473 57.298 55.803 0.037 0.000 0.840 193 Q CB -0.174 28.675 28.738 0.184 0.000 0.898 193 Q HN 0.451 nan 8.270 nan 0.000 0.424 194 K N 0.323 120.638 120.400 -0.142 0.000 2.103 194 K HA -0.098 4.223 4.320 0.001 0.000 0.207 194 K C 1.812 178.307 176.600 -0.175 0.000 1.048 194 K CA 1.272 57.473 56.287 -0.144 0.000 0.930 194 K CB -0.236 32.172 32.500 -0.153 0.000 0.716 194 K HN 0.165 nan 8.250 nan 0.000 0.444 195 A N 0.195 122.832 122.820 -0.306 0.000 2.208 195 A HA 0.224 4.544 4.320 0.001 0.000 0.209 195 A C 1.396 178.802 177.584 -0.297 0.000 1.161 195 A CA 1.021 52.832 52.037 -0.377 0.000 0.782 195 A CB -0.270 18.302 19.000 -0.713 0.000 0.816 195 A HN 0.393 nan 8.150 nan 0.000 0.477 196 G N -1.263 107.401 108.800 -0.228 0.000 2.143 196 G HA2 -0.327 3.633 3.960 0.001 0.000 0.248 196 G HA3 -0.327 3.633 3.960 0.001 0.000 0.248 196 G C 0.485 175.366 174.900 -0.032 0.000 0.991 196 G CA 0.766 45.816 45.100 -0.084 0.000 0.689 196 G HN 0.788 nan 8.290 nan 0.000 0.522 197 H N -1.440 117.493 119.070 -0.227 0.000 2.489 197 H HA 0.043 4.600 4.556 0.001 0.000 0.293 197 H C 1.865 177.028 175.328 -0.274 0.000 1.066 197 H CA 1.205 57.067 56.048 -0.309 0.000 1.305 197 H CB -0.022 29.449 29.762 -0.485 0.000 1.386 197 H HN 0.524 nan 8.280 nan 0.000 0.551 198 F N 0.276 120.289 119.950 0.106 0.000 2.727 198 F HA 0.023 4.550 4.527 -0.000 0.000 0.302 198 F C 1.446 177.241 175.800 -0.008 0.000 1.097 198 F CA -0.180 57.844 58.000 0.040 0.000 1.330 198 F CB 0.143 39.169 39.000 0.043 0.000 1.084 198 F HN 0.016 nan 8.300 nan 0.000 0.578 199 D N 0.820 121.300 120.400 0.133 0.000 2.123 199 D HA -0.210 4.431 4.640 0.001 0.000 0.196 199 D C 2.224 178.529 176.300 0.009 0.000 0.992 199 D CA 1.255 55.294 54.000 0.066 0.000 0.833 199 D CB -0.198 40.624 40.800 0.038 0.000 0.954 199 D HN 0.244 nan 8.370 nan 0.000 0.455 200 K N 0.788 121.163 120.400 -0.042 0.000 2.025 200 K HA -0.152 4.168 4.320 0.001 0.000 0.207 200 K C 2.031 178.495 176.600 -0.227 0.000 1.049 200 K CA 1.336 57.543 56.287 -0.133 0.000 0.933 200 K CB 0.064 32.455 32.500 -0.183 0.000 0.714 200 K HN 0.250 nan 8.250 nan 0.000 0.438 201 E N 0.538 120.574 120.200 -0.273 0.000 2.152 201 E HA -0.102 4.248 4.350 0.001 0.000 0.192 201 E C 0.570 177.134 176.600 -0.060 0.000 0.983 201 E CA 0.367 56.618 56.400 -0.247 0.000 0.818 201 E CB -0.242 29.384 29.700 -0.123 0.000 0.758 201 E HN 0.265 nan 8.360 nan 0.000 0.467 202 I N 2.375 122.937 120.570 -0.014 0.000 2.588 202 I HA 0.014 4.184 4.170 0.001 0.000 0.283 202 I C -0.185 175.931 176.117 -0.002 0.000 1.119 202 I CA -0.315 60.986 61.300 0.002 0.000 1.419 202 I CB 1.495 39.509 38.000 0.023 0.000 1.394 202 I HN -0.009 nan 8.210 nan 0.000 0.562 203 V N 9.039 128.953 119.914 0.001 0.000 2.417 203 V HA 0.489 4.609 4.120 0.001 0.000 0.291 203 V C -2.267 173.829 176.094 0.004 0.000 1.024 203 V CA -2.105 60.197 62.300 0.004 0.000 0.861 203 V CB 1.864 33.691 31.823 0.007 0.000 0.985 203 V HN 0.518 nan 8.190 nan 0.000 0.436 204 P HA 0.194 nan 4.420 nan 0.000 0.269 204 P C -1.027 176.274 177.300 0.002 0.000 1.215 204 P CA 0.072 63.174 63.100 0.004 0.000 0.780 204 P CB 0.661 32.364 31.700 0.005 0.000 0.898 205 V N 3.687 123.602 119.914 0.001 0.000 2.435 205 V HA 0.237 4.358 4.120 0.001 0.000 0.290 205 V C 0.160 176.254 176.094 -0.001 0.000 1.030 205 V CA -0.691 61.608 62.300 -0.001 0.000 0.881 205 V CB 1.474 33.296 31.823 -0.002 0.000 0.983 205 V HN 0.366 nan 8.190 nan 0.000 0.445 206 L N 6.307 127.527 121.223 -0.004 0.000 2.290 206 L HA 0.554 4.895 4.340 0.001 0.000 0.284 206 L C -0.388 176.480 176.870 -0.004 0.000 1.078 206 L CA 0.486 55.324 54.840 -0.003 0.000 0.815 206 L CB 1.337 43.392 42.059 -0.005 0.000 1.162 206 L HN 0.466 nan 8.230 nan 0.000 0.435 207 V N 4.183 124.096 119.914 -0.002 0.000 2.483 207 V HA 0.355 4.475 4.120 0.001 0.000 0.297 207 V C 0.068 176.161 176.094 -0.002 0.000 1.027 207 V CA -0.642 61.657 62.300 -0.001 0.000 0.855 207 V CB 1.615 33.438 31.823 0.000 0.000 0.995 207 V HN 0.801 nan 8.190 nan 0.000 0.424 208 S N 3.560 119.258 115.700 -0.002 0.000 2.481 208 S HA 0.472 4.942 4.470 0.001 0.000 0.276 208 S C 0.127 174.726 174.600 -0.002 0.000 1.247 208 S CA 0.069 58.267 58.200 -0.002 0.000 1.053 208 S CB 0.207 63.405 63.200 -0.003 0.000 0.925 208 S HN 0.858 nan 8.310 nan 0.000 0.491 209 T N 4.338 118.891 114.554 -0.001 0.000 2.916 209 T HA 0.370 4.721 4.350 0.001 0.000 0.292 209 T C 1.443 176.142 174.700 -0.002 0.000 1.064 209 T CA -0.986 61.114 62.100 -0.001 0.000 1.011 209 T CB 1.354 70.222 68.868 -0.001 0.000 1.152 209 T HN 0.689 nan 8.240 nan 0.000 0.510 210 R N 1.790 122.289 120.500 -0.002 0.000 2.091 210 R HA -0.080 4.260 4.340 0.001 0.000 0.238 210 R C 1.068 177.367 176.300 -0.001 0.000 1.136 210 R CA 1.439 57.538 56.100 -0.002 0.000 0.959 210 R CB -0.496 29.802 30.300 -0.003 0.000 0.856 210 R HN 0.513 nan 8.270 nan 0.000 0.437 211 K N 1.148 121.547 120.400 -0.001 0.000 2.555 211 K HA 0.113 4.433 4.320 0.001 0.000 0.193 211 K C 0.627 177.227 176.600 -0.000 0.000 1.032 211 K CA 0.504 56.791 56.287 -0.001 0.000 1.004 211 K CB 0.144 32.644 32.500 0.000 0.000 0.804 211 K HN 0.555 nan 8.250 nan 0.000 0.496 212 G N 0.859 109.659 108.800 -0.001 0.000 2.434 212 G HA2 -0.164 3.796 3.960 0.001 0.000 0.671 212 G HA3 -0.164 3.796 3.960 0.001 0.000 0.671 212 G C -1.239 173.661 174.900 -0.001 0.000 1.280 212 G CA -1.166 43.934 45.100 -0.001 0.000 0.975 212 G HN 0.048 nan 8.290 nan 0.000 0.510 213 L N 0.824 122.046 121.223 -0.001 0.000 2.367 213 L HA 0.633 4.973 4.340 0.001 0.000 0.275 213 L C 0.999 177.869 176.870 0.000 0.000 1.129 213 L CA -0.289 54.551 54.840 -0.001 0.000 0.839 213 L CB 0.719 42.777 42.059 -0.002 0.000 1.133 213 L HN 0.689 nan 8.230 nan 0.000 0.453 214 I N -0.999 119.572 120.570 0.001 0.000 2.892 214 I HA 0.560 4.731 4.170 0.001 0.000 0.306 214 I C -0.780 175.339 176.117 0.002 0.000 1.078 214 I CA -0.878 60.423 61.300 0.002 0.000 1.032 214 I CB 2.095 40.097 38.000 0.003 0.000 1.229 214 I HN 0.449 nan 8.210 nan 0.000 0.435 215 E N 2.778 122.980 120.200 0.004 0.000 2.216 215 E HA 0.508 4.858 4.350 0.001 0.000 0.279 215 E C -1.239 175.365 176.600 0.007 0.000 0.997 215 E CA -0.882 55.521 56.400 0.005 0.000 0.817 215 E CB 2.614 32.317 29.700 0.005 0.000 1.096 215 E HN 0.432 nan 8.360 nan 0.000 0.393 216 V N 4.143 124.061 119.914 0.007 0.000 2.357 216 V HA 0.193 4.313 4.120 0.001 0.000 0.284 216 V C 0.516 176.616 176.094 0.010 0.000 1.018 216 V CA -0.393 61.913 62.300 0.009 0.000 0.841 216 V CB 0.913 32.741 31.823 0.008 0.000 0.991 216 V HN 0.744 nan 8.190 nan 0.000 0.437 217 K N 1.382 121.791 120.400 0.015 0.000 2.562 217 K HA 0.304 4.624 4.320 0.001 0.000 0.201 217 K C -0.131 176.486 176.600 0.029 0.000 1.131 217 K CA -0.321 55.977 56.287 0.019 0.000 1.059 217 K CB 1.076 33.587 32.500 0.020 0.000 0.913 217 K HN 0.502 nan 8.250 nan 0.000 0.563 218 T N 1.716 116.288 114.554 0.029 0.000 2.824 218 T HA 0.222 4.573 4.350 0.001 0.000 0.282 218 T C -0.959 173.755 174.700 0.024 0.000 0.993 218 T CA -0.686 61.439 62.100 0.042 0.000 0.967 218 T CB 1.670 70.570 68.868 0.054 0.000 0.960 218 T HN 0.068 nan 8.240 nan 0.000 0.441 219 D N 2.282 122.688 120.400 0.011 0.000 2.493 219 D HA -0.024 4.617 4.640 0.001 0.000 0.240 219 D C 0.969 177.283 176.300 0.023 0.000 1.142 219 D CA 0.384 54.380 54.000 -0.007 0.000 0.872 219 D CB 1.328 42.091 40.800 -0.062 0.000 1.173 219 D HN 0.695 nan 8.370 nan 0.000 0.467 220 E N 1.723 121.949 120.200 0.043 0.000 2.276 220 E HA -0.088 4.263 4.350 0.001 0.000 0.193 220 E C 1.361 178.020 176.600 0.098 0.000 0.983 220 E CA -0.060 56.373 56.400 0.055 0.000 0.861 220 E CB 0.138 29.875 29.700 0.063 0.000 0.817 220 E HN 0.385 nan 8.360 nan 0.000 0.485 221 F N 1.826 121.746 119.950 -0.050 0.000 2.367 221 F HA 0.157 4.685 4.527 0.001 0.000 0.298 221 F C -1.737 174.024 175.800 -0.065 0.000 1.094 221 F CA -0.769 57.204 58.000 -0.045 0.000 1.409 221 F CB -0.666 38.315 39.000 -0.032 0.000 1.064 221 F HN -0.072 nan 8.300 nan 0.000 0.528 222 P HA -0.025 nan 4.420 nan 0.000 0.266 222 P C -0.602 176.499 177.300 -0.331 0.000 1.195 222 P CA 0.397 63.374 63.100 -0.206 0.000 0.768 222 P CB 0.371 32.035 31.700 -0.059 0.000 0.838 223 R N 2.742 123.082 120.500 -0.267 0.000 2.471 223 R HA 0.224 4.564 4.340 0.001 0.000 0.292 223 R C 0.036 176.305 176.300 -0.052 0.000 1.192 223 R CA -0.398 55.579 56.100 -0.205 0.000 1.257 223 R CB -0.459 29.721 30.300 -0.199 0.000 1.130 223 R HN 0.698 nan 8.270 nan 0.000 0.558 224 H N -0.067 118.975 119.070 -0.047 0.000 2.897 224 H HA 0.064 4.620 4.556 -0.000 0.000 0.347 224 H C 1.266 176.579 175.328 -0.025 0.000 1.068 224 H CA 0.735 56.767 56.048 -0.026 0.000 1.426 224 H CB 0.746 30.499 29.762 -0.015 0.000 1.410 224 H HN 0.842 nan 8.280 nan 0.000 0.597 225 G N 2.387 111.255 108.800 0.114 0.000 2.160 225 G HA2 -0.331 3.630 3.960 0.001 0.000 0.251 225 G HA3 -0.331 3.630 3.960 0.001 0.000 0.251 225 G C 0.201 175.118 174.900 0.028 0.000 1.008 225 G CA 0.206 45.336 45.100 0.049 0.000 0.724 225 G HN 0.578 nan 8.290 nan 0.000 0.514 226 S N 0.179 115.895 115.700 0.026 0.000 2.558 226 S HA 0.444 4.914 4.470 0.001 0.000 0.288 226 S C 0.481 175.086 174.600 0.008 0.000 1.318 226 S CA 0.721 58.925 58.200 0.006 0.000 1.056 226 S CB 0.627 63.825 63.200 -0.004 0.000 0.853 226 S HN 1.193 nan 8.310 nan 0.000 0.505 227 N N 0.323 119.026 118.700 0.005 0.000 2.484 227 N HA 0.361 5.101 4.740 0.001 0.000 0.269 227 N C 0.128 175.643 175.510 0.008 0.000 1.237 227 N CA -0.844 52.210 53.050 0.007 0.000 0.838 227 N CB 0.580 39.071 38.487 0.007 0.000 1.593 227 N HN 0.381 nan 8.380 nan 0.000 0.485 228 I N 0.189 120.766 120.570 0.010 0.000 2.394 228 I HA -0.142 4.028 4.170 0.001 0.000 0.251 228 I C 2.134 178.258 176.117 0.012 0.000 1.136 228 I CA 1.236 62.544 61.300 0.013 0.000 1.425 228 I CB 0.007 38.016 38.000 0.014 0.000 1.079 228 I HN 0.861 nan 8.210 nan 0.000 0.425 229 E N 0.866 121.072 120.200 0.010 0.000 2.058 229 E HA -0.291 4.060 4.350 0.001 0.000 0.194 229 E C 2.160 178.766 176.600 0.010 0.000 0.997 229 E CA 1.506 57.912 56.400 0.010 0.000 0.801 229 E CB -0.201 29.504 29.700 0.008 0.000 0.746 229 E HN 0.596 nan 8.360 nan 0.000 0.450 230 A N 0.764 123.589 122.820 0.008 0.000 1.930 230 A HA -0.131 4.189 4.320 0.001 0.000 0.217 230 A C 2.224 179.813 177.584 0.009 0.000 1.175 230 A CA 1.509 53.550 52.037 0.007 0.000 0.627 230 A CB -0.434 18.568 19.000 0.003 0.000 0.815 230 A HN 0.319 nan 8.150 nan 0.000 0.443 231 M N -0.445 119.162 119.600 0.011 0.000 2.175 231 M HA -0.098 4.382 4.480 0.001 0.000 0.264 231 M C 2.200 178.513 176.300 0.021 0.000 1.063 231 M CA 1.398 56.707 55.300 0.015 0.000 1.119 231 M CB -0.366 32.244 32.600 0.017 0.000 1.377 231 M HN 0.376 nan 8.290 nan 0.000 0.415 232 S N 0.601 116.312 115.700 0.020 0.000 2.442 232 S HA -0.093 4.377 4.470 0.001 0.000 0.236 232 S C 1.637 176.249 174.600 0.021 0.000 1.007 232 S CA 1.071 59.284 58.200 0.021 0.000 0.965 232 S CB -0.193 63.018 63.200 0.018 0.000 0.773 232 S HN 0.448 nan 8.310 nan 0.000 0.504 233 K N 0.491 120.901 120.400 0.018 0.000 2.365 233 K HA 0.151 4.472 4.320 0.001 0.000 0.197 233 K C 0.209 176.822 176.600 0.021 0.000 1.042 233 K CA 0.256 56.553 56.287 0.017 0.000 0.987 233 K CB -0.054 32.455 32.500 0.014 0.000 0.779 233 K HN 0.315 nan 8.250 nan 0.000 0.484 234 L N 1.798 123.037 121.223 0.025 0.000 2.436 234 L HA 0.126 4.466 4.340 0.001 0.000 0.265 234 L C 0.289 177.180 176.870 0.035 0.000 1.168 234 L CA -0.326 54.532 54.840 0.031 0.000 0.815 234 L CB 0.549 42.629 42.059 0.035 0.000 1.109 234 L HN -0.026 nan 8.230 nan 0.000 0.462 235 K N 2.134 122.556 120.400 0.036 0.000 2.144 235 K HA 0.345 4.666 4.320 0.001 0.000 0.270 235 K C -2.310 174.319 176.600 0.049 0.000 1.005 235 K CA -1.751 54.556 56.287 0.033 0.000 0.932 235 K CB 0.583 33.093 32.500 0.017 0.000 1.021 235 K HN 0.259 nan 8.250 nan 0.000 0.462 236 P HA -0.110 nan 4.420 nan 0.000 0.264 236 P C -0.589 176.734 177.300 0.038 0.000 1.183 236 P CA 0.399 63.540 63.100 0.068 0.000 0.763 236 P CB 0.243 31.981 31.700 0.062 0.000 0.807 237 Y N 2.469 122.681 120.300 -0.145 0.000 2.441 237 Y HA 0.091 4.641 4.550 0.000 0.000 0.288 237 Y C 1.470 177.116 175.900 -0.424 0.000 1.118 237 Y CA 1.122 59.008 58.100 -0.357 0.000 1.215 237 Y CB -0.027 38.065 38.460 -0.613 0.000 1.118 237 Y HN 0.190 nan 8.280 nan 0.000 0.547 238 F N -0.539 119.483 119.950 0.120 0.000 2.446 238 F HA 0.192 4.720 4.527 0.001 0.000 0.292 238 F C 0.029 175.822 175.800 -0.012 0.000 1.096 238 F CA 0.239 58.264 58.000 0.041 0.000 1.438 238 F CB 0.121 39.140 39.000 0.031 0.000 1.107 238 F HN -0.084 nan 8.300 nan 0.000 0.546 239 L N 0.518 121.832 121.223 0.150 0.000 2.372 239 L HA 0.396 4.736 4.340 0.001 0.000 0.273 239 L C 0.386 177.277 176.870 0.036 0.000 0.989 239 L CA -0.107 54.783 54.840 0.084 0.000 0.841 239 L CB 1.017 43.127 42.059 0.084 0.000 1.225 239 L HN 0.131 nan 8.230 nan 0.000 0.414 240 T N -1.568 112.991 114.554 0.008 0.000 3.182 240 T HA 0.180 4.531 4.350 0.001 0.000 0.277 240 T C 0.461 175.159 174.700 -0.004 0.000 1.013 240 T CA 0.211 62.304 62.100 -0.012 0.000 0.900 240 T CB -0.366 68.475 68.868 -0.045 0.000 1.098 240 T HN 0.571 nan 8.240 nan 0.000 0.543 241 D N 0.954 121.358 120.400 0.006 0.000 2.336 241 D HA 0.259 4.899 4.640 0.001 0.000 0.228 241 D C 1.646 177.951 176.300 0.008 0.000 1.120 241 D CA 0.242 54.246 54.000 0.006 0.000 0.839 241 D CB -0.573 40.233 40.800 0.009 0.000 0.932 241 D HN 0.514 nan 8.370 nan 0.000 0.509 242 G N 0.295 109.101 108.800 0.009 0.000 2.199 242 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 242 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 242 G C 1.049 175.958 174.900 0.015 0.000 0.982 242 G CA 0.783 45.889 45.100 0.011 0.000 0.632 242 G HN 0.653 nan 8.290 nan 0.000 0.529 243 T N -1.236 113.329 114.554 0.017 0.000 3.054 243 T HA 0.554 4.904 4.350 0.001 0.000 0.255 243 T C 1.371 176.087 174.700 0.027 0.000 1.035 243 T CA 1.061 63.173 62.100 0.019 0.000 0.941 243 T CB 0.850 69.727 68.868 0.015 0.000 1.026 243 T HN 1.336 nan 8.240 nan 0.000 0.533 244 G N 0.932 109.752 108.800 0.033 0.000 2.606 244 G HA2 0.431 4.392 3.960 0.001 0.000 0.252 244 G HA3 0.431 4.392 3.960 0.001 0.000 0.252 244 G C 0.733 175.666 174.900 0.054 0.000 1.206 244 G CA 0.262 45.392 45.100 0.049 0.000 0.861 244 G HN 0.417 nan 8.290 nan 0.000 0.561 245 T N -3.616 110.980 114.554 0.070 0.000 3.100 245 T HA 0.135 4.485 4.350 0.001 0.000 0.255 245 T C 0.415 175.175 174.700 0.100 0.000 0.893 245 T CA 0.020 62.162 62.100 0.071 0.000 0.882 245 T CB 0.031 68.933 68.868 0.057 0.000 1.266 245 T HN 0.318 nan 8.240 nan 0.000 0.528 246 V N 4.153 124.150 119.914 0.138 0.000 2.488 246 V HA 0.606 4.726 4.120 0.001 0.000 0.277 246 V C 0.753 176.990 176.094 0.239 0.000 1.046 246 V CA 0.065 62.494 62.300 0.214 0.000 0.986 246 V CB 0.673 32.646 31.823 0.250 0.000 0.989 246 V HN 0.792 nan 8.190 nan 0.000 0.475 247 T N 2.618 117.289 114.554 0.195 0.000 2.888 247 T HA 0.517 4.867 4.350 0.001 0.000 0.288 247 T C -2.257 172.502 174.700 0.099 0.000 1.063 247 T CA -2.124 60.053 62.100 0.128 0.000 1.010 247 T CB 2.205 71.126 68.868 0.088 0.000 1.214 247 T HN 0.310 nan 8.240 nan 0.000 0.533 248 P HA 0.104 nan 4.420 nan 0.000 0.220 248 P C 1.286 178.608 177.300 0.037 0.000 1.148 248 P CA 1.027 64.109 63.100 -0.029 0.000 0.803 248 P CB -0.192 31.457 31.700 -0.086 0.000 0.782 249 A N 0.202 123.043 122.820 0.035 0.000 2.123 249 A HA -0.070 4.251 4.320 0.001 0.000 0.214 249 A C 1.469 179.079 177.584 0.043 0.000 1.152 249 A CA 1.117 53.165 52.037 0.018 0.000 0.728 249 A CB -1.012 17.993 19.000 0.008 0.000 0.814 249 A HN 0.299 nan 8.150 nan 0.000 0.464 250 N N -0.893 117.859 118.700 0.087 0.000 2.234 250 N HA 0.458 5.198 4.740 0.001 0.000 0.227 250 N C -0.144 175.463 175.510 0.162 0.000 1.151 250 N CA 0.489 53.604 53.050 0.108 0.000 0.865 250 N CB 0.178 38.728 38.487 0.106 0.000 1.066 250 N HN 0.256 nan 8.380 nan 0.000 0.515 251 A N 0.106 123.024 122.820 0.162 0.000 2.356 251 A HA 0.727 5.047 4.320 0.001 0.000 0.323 251 A C 0.302 177.891 177.584 0.009 0.000 1.119 251 A CA -0.559 51.553 52.037 0.125 0.000 0.790 251 A CB 0.825 20.007 19.000 0.303 0.000 1.273 251 A HN 0.374 nan 8.150 nan 0.000 0.452 252 S N 0.714 116.303 115.700 -0.185 0.000 2.572 252 S HA 0.459 4.929 4.470 0.001 0.000 0.267 252 S C 0.665 175.256 174.600 -0.015 0.000 1.361 252 S CA 0.132 58.286 58.200 -0.077 0.000 1.009 252 S CB 0.339 63.417 63.200 -0.203 0.000 0.888 252 S HN 1.595 nan 8.310 nan 0.000 0.553 253 G N -0.480 108.264 108.800 -0.093 0.000 2.531 253 G HA2 0.600 4.560 3.960 0.001 0.000 0.313 253 G HA3 0.600 4.560 3.960 0.001 0.000 0.313 253 G C -0.606 174.055 174.900 -0.397 0.000 1.238 253 G CA -1.255 43.615 45.100 -0.383 0.000 0.994 253 G HN 0.782 nan 8.290 nan 0.000 0.493 254 I N 0.963 121.257 120.570 -0.460 0.000 2.331 254 I HA 0.304 4.474 4.170 0.001 0.000 0.292 254 I C -0.380 175.432 176.117 -0.509 0.000 0.998 254 I CA -0.292 60.673 61.300 -0.558 0.000 1.267 254 I CB 1.315 38.763 38.000 -0.919 0.000 1.386 254 I HN 0.459 nan 8.210 nan 0.000 0.476 255 N N 4.001 122.475 118.700 -0.377 0.000 2.934 255 N HA 0.455 5.195 4.740 0.001 0.000 0.253 255 N C -1.944 173.484 175.510 -0.136 0.000 1.466 255 N CA -0.913 51.989 53.050 -0.248 0.000 0.858 255 N CB 1.554 39.858 38.487 -0.306 0.000 1.459 255 N HN 0.351 nan 8.380 nan 0.000 0.532 256 D N -0.459 119.898 120.400 -0.071 0.000 2.481 256 D HA 0.756 5.397 4.640 0.001 0.000 0.244 256 D C -0.216 176.066 176.300 -0.030 0.000 1.057 256 D CA -0.249 53.734 54.000 -0.028 0.000 0.848 256 D CB 1.855 42.661 40.800 0.010 0.000 1.388 256 D HN 0.676 nan 8.370 nan 0.000 0.475 257 G N -0.687 108.102 108.800 -0.018 0.000 2.316 257 G HA2 0.637 4.597 3.960 0.001 0.000 0.296 257 G HA3 0.637 4.597 3.960 0.001 0.000 0.296 257 G C -1.949 172.953 174.900 0.003 0.000 1.399 257 G CA -0.212 44.880 45.100 -0.013 0.000 0.833 257 G HN 0.631 nan 8.290 nan 0.000 0.565 258 A N -1.213 121.615 122.820 0.014 0.000 2.594 258 A HA 1.147 5.467 4.320 0.001 0.000 0.291 258 A C -0.349 177.254 177.584 0.031 0.000 1.105 258 A CA 0.228 52.295 52.037 0.049 0.000 0.694 258 A CB 1.512 20.571 19.000 0.099 0.000 1.291 258 A HN 2.633 nan 8.150 nan 0.000 0.410 259 A N -0.587 122.243 122.820 0.017 0.000 2.594 259 A HA 1.015 5.335 4.320 0.001 0.000 0.295 259 A C -0.538 176.987 177.584 -0.099 0.000 1.071 259 A CA 0.083 52.103 52.037 -0.027 0.000 0.685 259 A CB 1.203 20.171 19.000 -0.055 0.000 1.285 259 A HN 2.674 nan 8.150 nan 0.000 0.405 260 A N -0.038 122.748 122.820 -0.057 0.000 2.594 260 A HA 0.909 5.230 4.320 0.001 0.000 0.291 260 A C -0.787 176.764 177.584 -0.055 0.000 1.105 260 A CA -0.023 51.958 52.037 -0.094 0.000 0.694 260 A CB 1.266 20.326 19.000 0.099 0.000 1.291 260 A HN 2.357 nan 8.150 nan 0.000 0.410 261 V N -1.807 118.061 119.914 -0.078 0.000 3.007 261 V HA 0.865 4.986 4.120 0.001 0.000 0.311 261 V C -0.887 175.188 176.094 -0.033 0.000 1.120 261 V CA -0.841 61.429 62.300 -0.050 0.000 0.980 261 V CB 1.381 33.158 31.823 -0.076 0.000 1.033 261 V HN 0.871 nan 8.190 nan 0.000 0.429 262 V N 4.229 124.133 119.914 -0.016 0.000 2.370 262 V HA 0.595 4.716 4.120 0.001 0.000 0.283 262 V C -0.463 175.620 176.094 -0.018 0.000 1.023 262 V CA -0.280 62.015 62.300 -0.009 0.000 0.857 262 V CB 1.150 32.976 31.823 0.005 0.000 0.985 262 V HN 0.735 nan 8.190 nan 0.000 0.443 263 L N 6.532 127.743 121.223 -0.020 0.000 2.342 263 L HA 0.845 5.186 4.340 0.001 0.000 0.271 263 L C -0.162 176.704 176.870 -0.007 0.000 1.008 263 L CA -0.124 54.704 54.840 -0.021 0.000 0.818 263 L CB 1.806 43.844 42.059 -0.034 0.000 1.296 263 L HN 0.820 nan 8.230 nan 0.000 0.427 264 M N -0.488 119.110 119.600 -0.003 0.000 2.833 264 M HA 0.533 5.013 4.480 0.001 0.000 0.270 264 M C -1.435 174.869 176.300 0.006 0.000 1.209 264 M CA -1.089 54.213 55.300 0.004 0.000 0.826 264 M CB 1.893 34.496 32.600 0.006 0.000 1.657 264 M HN 0.202 nan 8.290 nan 0.000 0.492 265 K N 1.247 121.653 120.400 0.010 0.000 2.319 265 K HA 0.119 4.439 4.320 0.001 0.000 0.265 265 K C 0.671 177.277 176.600 0.010 0.000 1.000 265 K CA -0.099 56.195 56.287 0.012 0.000 0.943 265 K CB 1.025 33.534 32.500 0.014 0.000 0.950 265 K HN 0.673 nan 8.250 nan 0.000 0.485 266 K N 1.420 121.827 120.400 0.011 0.000 2.074 266 K HA -0.236 4.084 4.320 0.001 0.000 0.209 266 K C 1.867 178.473 176.600 0.009 0.000 1.048 266 K CA 2.301 58.594 56.287 0.010 0.000 0.926 266 K CB -0.103 32.404 32.500 0.012 0.000 0.713 266 K HN 0.685 nan 8.250 nan 0.000 0.444 267 S N 0.189 115.895 115.700 0.010 0.000 2.399 267 S HA -0.188 4.283 4.470 0.001 0.000 0.231 267 S C 1.916 176.522 174.600 0.009 0.000 1.022 267 S CA 1.431 59.637 58.200 0.010 0.000 0.983 267 S CB -0.258 62.949 63.200 0.010 0.000 0.803 267 S HN 0.425 nan 8.310 nan 0.000 0.480 268 E N 2.219 122.425 120.200 0.010 0.000 2.107 268 E HA 0.141 4.491 4.350 0.001 0.000 0.191 268 E C 2.056 178.661 176.600 0.008 0.000 0.982 268 E CA 1.169 57.575 56.400 0.009 0.000 0.809 268 E CB -0.794 28.912 29.700 0.010 0.000 0.756 268 E HN 0.565 nan 8.360 nan 0.000 0.459 269 A N 0.876 123.700 122.820 0.007 0.000 1.877 269 A HA -0.199 4.121 4.320 0.001 0.000 0.216 269 A C 1.887 179.475 177.584 0.006 0.000 1.186 269 A CA 1.899 53.940 52.037 0.006 0.000 0.620 269 A CB -0.758 18.245 19.000 0.005 0.000 0.822 269 A HN 0.261 nan 8.150 nan 0.000 0.443 270 D N -0.414 119.989 120.400 0.006 0.000 2.104 270 D HA -0.169 4.472 4.640 0.001 0.000 0.194 270 D C 1.878 178.182 176.300 0.006 0.000 0.994 270 D CA 1.598 55.602 54.000 0.006 0.000 0.830 270 D CB -0.321 40.483 40.800 0.007 0.000 0.959 270 D HN 0.571 nan 8.370 nan 0.000 0.452 271 K N 0.615 121.019 120.400 0.007 0.000 2.074 271 K HA -0.137 4.183 4.320 0.001 0.000 0.209 271 K C 1.802 178.406 176.600 0.006 0.000 1.048 271 K CA 1.182 57.473 56.287 0.007 0.000 0.926 271 K CB 0.074 32.578 32.500 0.007 0.000 0.713 271 K HN 0.003 nan 8.250 nan 0.000 0.444 272 R N -0.938 119.566 120.500 0.006 0.000 2.310 272 R HA 0.053 4.393 4.340 0.001 0.000 0.202 272 R C 0.650 176.953 176.300 0.006 0.000 0.933 272 R CA 0.508 56.612 56.100 0.006 0.000 1.054 272 R CB 0.360 30.664 30.300 0.007 0.000 0.985 272 R HN 0.483 nan 8.270 nan 0.000 0.489 273 G N 1.594 110.398 108.800 0.006 0.000 2.246 273 G HA2 -0.266 3.694 3.960 0.001 0.000 0.273 273 G HA3 -0.266 3.694 3.960 0.001 0.000 0.273 273 G C -0.175 174.728 174.900 0.006 0.000 1.055 273 G CA -0.017 45.086 45.100 0.005 0.000 0.851 273 G HN 0.181 nan 8.290 nan 0.000 0.500 274 L N 0.324 121.551 121.223 0.006 0.000 2.322 274 L HA 0.523 4.864 4.340 0.001 0.000 0.281 274 L C 0.403 177.276 176.870 0.005 0.000 1.014 274 L CA -0.793 54.051 54.840 0.006 0.000 0.815 274 L CB 1.979 44.042 42.059 0.006 0.000 1.247 274 L HN 0.072 nan 8.230 nan 0.000 0.421 275 T N 3.900 118.457 114.554 0.005 0.000 2.728 275 T HA 0.341 4.691 4.350 0.001 0.000 0.296 275 T C -2.198 172.502 174.700 -0.000 0.000 0.940 275 T CA -0.999 61.102 62.100 0.002 0.000 1.013 275 T CB 0.911 69.781 68.868 0.003 0.000 0.912 275 T HN 0.336 nan 8.240 nan 0.000 0.484 276 P HA 0.316 nan 4.420 nan 0.000 0.276 276 P C 0.825 178.112 177.300 -0.021 0.000 1.252 276 P CA -0.620 62.473 63.100 -0.011 0.000 0.802 276 P CB 0.934 32.629 31.700 -0.009 0.000 1.035 277 L N -0.264 120.936 121.223 -0.040 0.000 2.056 277 L HA 0.074 4.414 4.340 0.001 0.000 0.207 277 L C 1.165 178.002 176.870 -0.056 0.000 1.078 277 L CA 1.651 56.449 54.840 -0.069 0.000 0.749 277 L CB -0.423 41.555 42.059 -0.135 0.000 0.901 277 L HN 0.510 nan 8.230 nan 0.000 0.433 278 A N -0.754 122.043 122.820 -0.039 0.000 2.586 278 A HA 0.573 4.894 4.320 0.001 0.000 0.291 278 A C -1.113 176.469 177.584 -0.003 0.000 1.062 278 A CA -0.842 51.185 52.037 -0.017 0.000 0.666 278 A CB 0.966 19.954 19.000 -0.020 0.000 1.281 278 A HN 0.161 nan 8.150 nan 0.000 0.421 279 R N 0.684 121.195 120.500 0.018 0.000 2.540 279 R HA 0.785 5.125 4.340 0.001 0.000 0.287 279 R C -1.111 175.209 176.300 0.033 0.000 0.980 279 R CA -0.566 55.548 56.100 0.024 0.000 0.966 279 R CB 0.895 31.216 30.300 0.035 0.000 1.106 279 R HN 0.519 nan 8.270 nan 0.000 0.480 280 I N 3.262 123.845 120.570 0.023 0.000 2.352 280 I HA 0.045 4.215 4.170 0.001 0.000 0.290 280 I C 0.919 177.049 176.117 0.021 0.000 1.036 280 I CA -0.479 60.836 61.300 0.024 0.000 1.336 280 I CB 1.825 39.837 38.000 0.021 0.000 1.407 280 I HN 0.558 nan 8.210 nan 0.000 0.497 281 V N 3.981 123.886 119.914 -0.015 0.000 2.575 281 V HA 0.050 4.170 4.120 0.001 0.000 0.242 281 V C 0.690 176.703 176.094 -0.134 0.000 1.045 281 V CA 0.961 63.202 62.300 -0.097 0.000 1.065 281 V CB -0.016 31.683 31.823 -0.207 0.000 0.717 281 V HN 0.903 nan 8.190 nan 0.000 0.467 282 S N -0.815 114.819 115.700 -0.111 0.000 2.615 282 S HA 0.580 5.050 4.470 0.001 0.000 0.268 282 S C -2.023 172.627 174.600 0.083 0.000 1.146 282 S CA -0.821 57.324 58.200 -0.091 0.000 0.818 282 S CB 1.989 65.036 63.200 -0.255 0.000 1.111 282 S HN 0.641 nan 8.310 nan 0.000 0.465 283 W N -0.291 120.946 121.300 -0.105 0.000 3.066 283 W HA 0.798 5.458 4.660 0.001 0.000 0.330 283 W C -1.924 174.562 176.519 -0.055 0.000 1.253 283 W CA -0.851 56.451 57.345 -0.072 0.000 1.187 283 W CB 0.724 30.153 29.460 -0.052 0.000 1.434 283 W HN 0.821 nan 8.180 nan 0.000 0.572 284 S N 1.226 116.953 115.700 0.045 0.000 2.564 284 S HA 0.472 4.943 4.470 0.001 0.000 0.274 284 S C -1.115 173.570 174.600 0.142 0.000 1.124 284 S CA -0.786 57.335 58.200 -0.132 0.000 0.869 284 S CB 2.550 65.692 63.200 -0.097 0.000 1.105 284 S HN 0.400 nan 8.310 nan 0.000 0.472 285 Q N 0.417 120.250 119.800 0.055 0.000 2.347 285 Q HA 0.844 5.184 4.340 0.001 0.000 0.271 285 Q C -0.962 175.066 176.000 0.046 0.000 1.064 285 Q CA -1.034 54.852 55.803 0.138 0.000 0.800 285 Q CB 1.807 30.702 28.738 0.262 0.000 1.304 285 Q HN 0.513 nan 8.270 nan 0.000 0.438 286 V N -1.774 118.169 119.914 0.049 0.000 3.130 286 V HA 0.988 5.108 4.120 0.001 0.000 0.310 286 V C -0.410 175.702 176.094 0.030 0.000 1.158 286 V CA -0.385 61.929 62.300 0.024 0.000 1.029 286 V CB 1.764 33.595 31.823 0.014 0.000 1.057 286 V HN 0.923 nan 8.190 nan 0.000 0.436 287 G N 0.269 109.079 108.800 0.017 0.000 2.495 287 G HA2 0.822 4.782 3.960 0.001 0.000 0.318 287 G HA3 0.822 4.782 3.960 0.001 0.000 0.318 287 G C -0.722 174.183 174.900 0.007 0.000 1.257 287 G CA -0.210 44.898 45.100 0.013 0.000 0.962 287 G HN 1.916 nan 8.290 nan 0.000 0.483 288 V N -0.944 118.974 119.914 0.007 0.000 3.103 288 V HA 0.768 4.888 4.120 0.001 0.000 0.311 288 V C -0.592 175.502 176.094 -0.000 0.000 1.322 288 V CA -1.448 60.858 62.300 0.011 0.000 1.063 288 V CB 1.478 33.315 31.823 0.023 0.000 1.090 288 V HN 0.628 nan 8.190 nan 0.000 0.462 289 E N 2.189 122.399 120.200 0.017 0.000 2.384 289 E HA 0.301 4.652 4.350 0.001 0.000 0.266 289 E C -1.959 174.666 176.600 0.043 0.000 1.012 289 E CA -1.267 55.142 56.400 0.016 0.000 0.901 289 E CB 0.847 30.573 29.700 0.044 0.000 0.967 289 E HN 0.586 nan 8.360 nan 0.000 0.435 290 P HA -0.209 nan 4.420 nan 0.000 0.218 290 P C 1.060 178.458 177.300 0.164 0.000 1.149 290 P CA 1.268 64.458 63.100 0.150 0.000 0.817 290 P CB 0.096 31.949 31.700 0.256 0.000 0.785 291 S N 0.110 115.881 115.700 0.119 0.000 2.442 291 S HA -0.109 4.361 4.470 0.001 0.000 0.236 291 S C 1.422 176.020 174.600 -0.003 0.000 1.007 291 S CA 0.981 59.154 58.200 -0.045 0.000 0.965 291 S CB -1.336 61.737 63.200 -0.212 0.000 0.773 291 S HN 0.370 nan 8.310 nan 0.000 0.504 292 I N -1.527 119.068 120.570 0.042 0.000 3.176 292 I HA 0.430 4.600 4.170 0.001 0.000 0.339 292 I C 1.089 177.216 176.117 0.016 0.000 1.505 292 I CA -0.812 60.518 61.300 0.049 0.000 0.969 292 I CB 0.290 38.379 38.000 0.147 0.000 1.636 292 I HN 0.098 nan 8.210 nan 0.000 0.523 293 M N 0.366 119.983 119.600 0.028 0.000 2.267 293 M HA 0.126 4.606 4.480 0.001 0.000 0.263 293 M C 1.844 178.144 176.300 0.000 0.000 1.063 293 M CA 2.156 57.475 55.300 0.032 0.000 1.090 293 M CB -1.491 31.150 32.600 0.068 0.000 1.392 293 M HN 0.253 nan 8.290 nan 0.000 0.422 294 G N 1.675 110.462 108.800 -0.022 0.000 2.462 294 G HA2 -0.094 3.866 3.960 0.001 0.000 0.220 294 G HA3 -0.094 3.866 3.960 0.001 0.000 0.220 294 G C 1.270 176.094 174.900 -0.127 0.000 1.121 294 G CA 1.117 46.192 45.100 -0.042 0.000 0.758 294 G HN 0.766 nan 8.290 nan 0.000 0.559 295 I N -0.121 120.328 120.570 -0.201 0.000 3.564 295 I HA 0.331 4.502 4.170 0.001 0.000 0.294 295 I C 2.187 178.225 176.117 -0.131 0.000 1.289 295 I CA -0.468 60.665 61.300 -0.277 0.000 1.325 295 I CB -0.855 36.827 38.000 -0.530 0.000 1.039 295 I HN -0.056 nan 8.210 nan 0.000 0.474 296 G N 2.427 111.188 108.800 -0.065 0.000 2.556 296 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 296 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 296 G C -0.298 174.592 174.900 -0.018 0.000 1.156 296 G CA 1.146 46.234 45.100 -0.021 0.000 0.766 296 G HN 0.412 nan 8.290 nan 0.000 0.583 297 P HA -0.038 nan 4.420 nan 0.000 0.221 297 P C 1.800 179.092 177.300 -0.014 0.000 1.145 297 P CA 0.594 63.687 63.100 -0.012 0.000 0.795 297 P CB -0.031 31.655 31.700 -0.023 0.000 0.775 298 I N 0.690 121.233 120.570 -0.045 0.000 2.090 298 I HA -0.154 4.017 4.170 0.001 0.000 0.236 298 I C -0.383 175.740 176.117 0.009 0.000 1.064 298 I CA 1.958 63.242 61.300 -0.027 0.000 1.324 298 I CB -1.961 36.013 38.000 -0.045 0.000 1.044 298 I HN 0.046 nan 8.210 nan 0.000 0.399 299 P HA -0.141 nan 4.420 nan 0.000 0.218 299 P C 1.360 178.669 177.300 0.016 0.000 1.149 299 P CA 1.893 65.003 63.100 0.017 0.000 0.817 299 P CB -0.032 31.678 31.700 0.016 0.000 0.785 300 A N 0.175 123.007 122.820 0.020 0.000 1.877 300 A HA -0.144 4.177 4.320 0.001 0.000 0.216 300 A C 2.374 179.981 177.584 0.039 0.000 1.186 300 A CA 1.393 53.447 52.037 0.029 0.000 0.620 300 A CB -1.554 17.474 19.000 0.047 0.000 0.822 300 A HN 0.102 nan 8.150 nan 0.000 0.443 301 I N -0.492 120.114 120.570 0.060 0.000 2.179 301 I HA -0.273 3.897 4.170 0.001 0.000 0.242 301 I C 2.479 178.646 176.117 0.084 0.000 1.088 301 I CA 1.545 62.906 61.300 0.101 0.000 1.357 301 I CB -0.288 37.801 38.000 0.149 0.000 1.051 301 I HN 0.302 nan 8.210 nan 0.000 0.409 302 K N 0.449 120.886 120.400 0.061 0.000 2.032 302 K HA -0.245 4.076 4.320 0.001 0.000 0.209 302 K C 2.160 178.772 176.600 0.019 0.000 1.048 302 K CA 1.575 57.893 56.287 0.051 0.000 0.927 302 K CB -0.227 32.297 32.500 0.040 0.000 0.712 302 K HN 0.437 nan 8.250 nan 0.000 0.441 303 Q N 0.004 119.801 119.800 -0.005 0.000 2.079 303 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 303 Q C 2.224 178.177 176.000 -0.078 0.000 0.974 303 Q CA 1.352 57.128 55.803 -0.045 0.000 0.840 303 Q CB -0.149 28.554 28.738 -0.059 0.000 0.898 303 Q HN 0.339 nan 8.270 nan 0.000 0.430 304 A N 0.420 123.201 122.820 -0.065 0.000 1.898 304 A HA -0.125 4.195 4.320 0.001 0.000 0.216 304 A C 2.341 179.826 177.584 -0.165 0.000 1.181 304 A CA 1.227 53.197 52.037 -0.112 0.000 0.620 304 A CB -0.686 18.284 19.000 -0.052 0.000 0.819 304 A HN 0.202 nan 8.150 nan 0.000 0.442 305 V N -0.234 119.636 119.914 -0.074 0.000 2.343 305 V HA -0.229 3.892 4.120 0.001 0.000 0.247 305 V C 2.748 178.799 176.094 -0.071 0.000 1.051 305 V CA 2.478 64.752 62.300 -0.043 0.000 1.036 305 V CB -1.203 30.706 31.823 0.143 0.000 0.654 305 V HN 0.607 nan 8.190 nan 0.000 0.451 306 T N -0.529 113.998 114.554 -0.044 0.000 2.746 306 T HA -0.211 4.140 4.350 0.001 0.000 0.267 306 T C 1.948 176.586 174.700 -0.103 0.000 1.039 306 T CA 1.457 63.531 62.100 -0.044 0.000 1.142 306 T CB -0.218 68.632 68.868 -0.029 0.000 0.866 306 T HN 0.446 nan 8.240 nan 0.000 0.444 307 K N 1.009 121.318 120.400 -0.152 0.000 2.097 307 K HA 0.019 4.339 4.320 0.001 0.000 0.206 307 K C 2.481 178.935 176.600 -0.243 0.000 1.049 307 K CA 1.153 57.330 56.287 -0.184 0.000 0.933 307 K CB -0.218 32.153 32.500 -0.214 0.000 0.717 307 K HN 0.284 nan 8.250 nan 0.000 0.442 308 A N 0.416 123.001 122.820 -0.392 0.000 2.119 308 A HA 0.056 4.376 4.320 0.001 0.000 0.217 308 A C 1.431 178.755 177.584 -0.434 0.000 1.153 308 A CA 1.133 52.776 52.037 -0.657 0.000 0.692 308 A CB -0.449 17.632 19.000 -1.533 0.000 0.799 308 A HN 0.442 nan 8.150 nan 0.000 0.458 309 G N -2.979 105.711 108.800 -0.183 0.000 2.160 309 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 309 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 309 G C -0.280 174.770 174.900 0.252 0.000 1.022 309 G CA 0.304 45.421 45.100 0.029 0.000 0.741 309 G HN 0.376 nan 8.290 nan 0.000 0.508 310 W N 0.530 121.827 121.300 -0.005 0.000 2.576 310 W HA 0.784 5.445 4.660 0.000 0.000 0.360 310 W C 0.824 177.348 176.519 0.008 0.000 1.109 310 W CA -1.084 56.259 57.345 -0.003 0.000 1.237 310 W CB 1.134 30.587 29.460 -0.012 0.000 1.369 310 W HN 0.577 nan 8.180 nan 0.000 0.609 311 S N 0.520 116.369 115.700 0.249 0.000 2.654 311 S HA 0.395 4.865 4.470 0.001 0.000 0.283 311 S C 0.885 175.594 174.600 0.183 0.000 1.180 311 S CA -0.608 57.691 58.200 0.165 0.000 1.021 311 S CB 0.976 64.234 63.200 0.096 0.000 1.018 311 S HN 0.457 nan 8.310 nan 0.000 0.532 312 L N 0.717 122.044 121.223 0.174 0.000 2.079 312 L HA -0.101 4.240 4.340 0.001 0.000 0.210 312 L C 2.490 179.473 176.870 0.189 0.000 1.081 312 L CA 1.285 56.261 54.840 0.225 0.000 0.752 312 L CB -0.537 41.644 42.059 0.204 0.000 0.896 312 L HN 0.705 nan 8.230 nan 0.000 0.433 313 E N -0.079 120.186 120.200 0.109 0.000 2.265 313 E HA -0.189 4.162 4.350 0.001 0.000 0.196 313 E C 1.576 178.172 176.600 -0.007 0.000 0.996 313 E CA 0.831 57.268 56.400 0.063 0.000 0.832 313 E CB -0.240 29.481 29.700 0.036 0.000 0.756 313 E HN 0.508 nan 8.360 nan 0.000 0.491 314 D N 0.269 120.637 120.400 -0.054 0.000 2.269 314 D HA -0.056 4.584 4.640 0.001 0.000 0.208 314 D C 0.411 176.506 176.300 -0.340 0.000 0.963 314 D CA 0.265 54.128 54.000 -0.228 0.000 0.864 314 D CB 0.219 40.806 40.800 -0.354 0.000 0.936 314 D HN -0.026 nan 8.370 nan 0.000 0.505 315 V N 2.922 122.703 119.914 -0.223 0.000 2.446 315 V HA -0.034 4.087 4.120 0.001 0.000 0.276 315 V C 1.215 177.145 176.094 -0.274 0.000 1.030 315 V CA 0.035 62.122 62.300 -0.354 0.000 1.033 315 V CB 1.172 32.660 31.823 -0.559 0.000 0.993 315 V HN -0.009 nan 8.190 nan 0.000 0.477 316 D N 3.648 123.882 120.400 -0.277 0.000 2.123 316 D HA 0.048 4.688 4.640 0.001 0.000 0.200 316 D C 0.394 176.632 176.300 -0.102 0.000 0.976 316 D CA 1.381 55.286 54.000 -0.158 0.000 0.831 316 D CB 0.499 41.209 40.800 -0.151 0.000 0.974 316 D HN 0.302 nan 8.370 nan 0.000 0.469 317 I N 0.255 120.718 120.570 -0.179 0.000 2.607 317 I HA 0.243 4.414 4.170 0.001 0.000 0.290 317 I C -1.042 174.973 176.117 -0.170 0.000 1.129 317 I CA -0.602 60.660 61.300 -0.063 0.000 1.042 317 I CB 1.758 39.737 38.000 -0.035 0.000 1.242 317 I HN -0.279 nan 8.210 nan 0.000 0.421 318 F N 3.699 123.666 119.950 0.028 0.000 2.469 318 F HA 0.460 4.988 4.527 0.000 0.000 0.332 318 F C 0.716 176.534 175.800 0.029 0.000 1.103 318 F CA -0.626 57.395 58.000 0.036 0.000 0.979 318 F CB 1.709 40.727 39.000 0.031 0.000 1.137 318 F HN 0.235 nan 8.300 nan 0.000 0.463 319 E N 4.366 124.688 120.200 0.204 0.000 2.114 319 E HA 0.440 4.790 4.350 0.001 0.000 0.266 319 E C -0.856 175.816 176.600 0.120 0.000 0.896 319 E CA -0.231 56.248 56.400 0.133 0.000 0.750 319 E CB 2.137 31.888 29.700 0.084 0.000 1.121 319 E HN 0.524 nan 8.360 nan 0.000 0.413 320 I N 2.936 123.555 120.570 0.083 0.000 2.410 320 I HA 0.155 4.325 4.170 0.001 0.000 0.286 320 I C 0.182 176.289 176.117 -0.018 0.000 1.009 320 I CA -0.942 60.379 61.300 0.035 0.000 1.111 320 I CB 1.425 39.431 38.000 0.010 0.000 1.262 320 I HN 0.236 nan 8.210 nan 0.000 0.443 321 N N 5.088 123.757 118.700 -0.051 0.000 2.454 321 N HA -0.041 4.699 4.740 0.001 0.000 0.260 321 N C -0.052 175.370 175.510 -0.147 0.000 1.218 321 N CA 0.468 53.443 53.050 -0.125 0.000 0.904 321 N CB 0.608 38.975 38.487 -0.200 0.000 1.065 321 N HN 0.467 nan 8.380 nan 0.000 0.462 322 E N 2.894 123.002 120.200 -0.154 0.000 2.110 322 E HA 0.116 4.466 4.350 0.001 0.000 0.300 322 E C 0.666 177.127 176.600 -0.232 0.000 1.278 322 E CA -0.385 55.936 56.400 -0.131 0.000 1.365 322 E CB -0.014 29.642 29.700 -0.073 0.000 1.283 322 E HN 0.674 nan 8.360 nan 0.000 0.490 323 A N 2.120 124.773 122.820 -0.280 0.000 1.892 323 A HA -0.121 4.200 4.320 0.001 0.000 0.218 323 A C 0.427 177.499 177.584 -0.853 0.000 1.188 323 A CA 1.321 53.075 52.037 -0.473 0.000 0.631 323 A CB 0.001 18.866 19.000 -0.225 0.000 0.822 323 A HN 0.400 nan 8.150 nan 0.000 0.447 324 F N -4.764 115.166 119.950 -0.034 0.000 2.619 324 F HA 0.562 5.090 4.527 0.001 0.000 0.308 324 F C 0.973 176.765 175.800 -0.014 0.000 1.097 324 F CA -0.448 57.546 58.000 -0.009 0.000 0.953 324 F CB 1.477 40.465 39.000 -0.021 0.000 1.287 324 F HN 0.033 nan 8.300 nan 0.000 0.446 325 A N 1.460 124.384 122.820 0.173 0.000 1.940 325 A HA -0.022 4.299 4.320 0.001 0.000 0.219 325 A C 2.185 179.825 177.584 0.092 0.000 1.176 325 A CA 2.160 54.257 52.037 0.100 0.000 0.631 325 A CB -1.034 18.019 19.000 0.088 0.000 0.814 325 A HN 0.932 nan 8.150 nan 0.000 0.446 326 A N -0.625 122.269 122.820 0.123 0.000 1.908 326 A HA -0.029 4.291 4.320 0.001 0.000 0.218 326 A C 2.235 179.837 177.584 0.030 0.000 1.181 326 A CA 1.944 54.024 52.037 0.071 0.000 0.627 326 A CB -0.829 18.200 19.000 0.049 0.000 0.818 326 A HN 0.407 nan 8.150 nan 0.000 0.445 327 V N -0.402 119.542 119.914 0.051 0.000 2.323 327 V HA -0.172 3.949 4.120 0.001 0.000 0.244 327 V C 2.756 178.810 176.094 -0.066 0.000 1.041 327 V CA 2.102 64.388 62.300 -0.024 0.000 1.025 327 V CB -0.814 31.041 31.823 0.052 0.000 0.656 327 V HN 0.554 nan 8.190 nan 0.000 0.451 328 S N 0.737 116.424 115.700 -0.022 0.000 2.365 328 S HA -0.251 4.219 4.470 0.001 0.000 0.225 328 S C 2.223 176.788 174.600 -0.058 0.000 1.039 328 S CA 1.687 59.860 58.200 -0.044 0.000 1.033 328 S CB -0.589 62.601 63.200 -0.017 0.000 0.887 328 S HN 0.656 nan 8.310 nan 0.000 0.447 329 A N 1.498 124.300 122.820 -0.029 0.000 1.902 329 A HA 0.145 4.465 4.320 0.001 0.000 0.217 329 A C 2.377 179.935 177.584 -0.044 0.000 1.181 329 A CA 1.689 53.714 52.037 -0.020 0.000 0.623 329 A CB -1.107 17.902 19.000 0.015 0.000 0.818 329 A HN 0.525 nan 8.150 nan 0.000 0.443 330 A N 0.011 122.777 122.820 -0.091 0.000 1.902 330 A HA -0.097 4.223 4.320 0.001 0.000 0.217 330 A C 2.113 179.527 177.584 -0.284 0.000 1.181 330 A CA 1.575 53.485 52.037 -0.211 0.000 0.623 330 A CB -0.621 18.100 19.000 -0.464 0.000 0.818 330 A HN 0.504 nan 8.150 nan 0.000 0.443 331 I N -0.600 119.816 120.570 -0.257 0.000 2.179 331 I HA -0.213 3.957 4.170 0.001 0.000 0.242 331 I C 2.362 178.387 176.117 -0.153 0.000 1.088 331 I CA 1.144 62.315 61.300 -0.215 0.000 1.357 331 I CB -0.405 37.487 38.000 -0.180 0.000 1.051 331 I HN 0.148 nan 8.210 nan 0.000 0.409 332 V N 1.090 120.924 119.914 -0.134 0.000 2.287 332 V HA -0.337 3.783 4.120 0.001 0.000 0.248 332 V C 2.557 178.609 176.094 -0.070 0.000 1.053 332 V CA 2.085 64.310 62.300 -0.124 0.000 1.027 332 V CB -0.715 31.049 31.823 -0.098 0.000 0.646 332 V HN 0.432 nan 8.190 nan 0.000 0.447 333 K N 0.015 120.399 120.400 -0.027 0.000 2.025 333 K HA -0.254 4.066 4.320 0.001 0.000 0.207 333 K C 2.254 178.890 176.600 0.059 0.000 1.049 333 K CA 2.079 58.386 56.287 0.032 0.000 0.933 333 K CB -0.133 32.417 32.500 0.083 0.000 0.714 333 K HN 0.575 nan 8.250 nan 0.000 0.438 334 E N 0.517 120.763 120.200 0.076 0.000 2.077 334 E HA -0.157 4.193 4.350 0.001 0.000 0.193 334 E C 2.004 178.637 176.600 0.055 0.000 0.989 334 E CA 1.034 57.508 56.400 0.125 0.000 0.800 334 E CB 0.009 29.822 29.700 0.188 0.000 0.746 334 E HN 0.325 nan 8.360 nan 0.000 0.452 335 L N -0.564 120.655 121.223 -0.006 0.000 2.395 335 L HA 0.110 4.450 4.340 0.001 0.000 0.218 335 L C 1.382 178.239 176.870 -0.020 0.000 1.130 335 L CA 0.472 55.299 54.840 -0.022 0.000 0.826 335 L CB -0.088 41.923 42.059 -0.080 0.000 0.941 335 L HN 0.472 nan 8.230 nan 0.000 0.451 336 G N 0.940 109.727 108.800 -0.023 0.000 2.198 336 G HA2 -0.262 3.698 3.960 0.001 0.000 0.257 336 G HA3 -0.262 3.698 3.960 0.001 0.000 0.257 336 G C 0.112 174.989 174.900 -0.039 0.000 1.042 336 G CA -0.169 44.922 45.100 -0.015 0.000 0.791 336 G HN 0.214 nan 8.290 nan 0.000 0.502 337 L N -0.224 120.940 121.223 -0.099 0.000 2.436 337 L HA 0.322 4.662 4.340 0.001 0.000 0.265 337 L C 0.915 177.741 176.870 -0.073 0.000 1.168 337 L CA -0.991 53.762 54.840 -0.144 0.000 0.815 337 L CB 0.590 42.424 42.059 -0.374 0.000 1.109 337 L HN 0.196 nan 8.230 nan 0.000 0.462 338 N N 3.370 122.054 118.700 -0.026 0.000 2.420 338 N HA 0.099 4.840 4.740 0.001 0.000 0.262 338 N C -1.657 173.852 175.510 -0.001 0.000 1.144 338 N CA -1.807 51.245 53.050 0.004 0.000 0.952 338 N CB 1.212 39.723 38.487 0.039 0.000 1.081 338 N HN 0.278 nan 8.380 nan 0.000 0.480 339 P HA -0.119 nan 4.420 nan 0.000 0.218 339 P C 0.303 177.617 177.300 0.024 0.000 1.146 339 P CA 1.128 64.228 63.100 0.000 0.000 0.813 339 P CB 0.459 32.160 31.700 0.001 0.000 0.778 340 E N -0.441 119.777 120.200 0.030 0.000 2.516 340 E HA -0.046 4.304 4.350 0.001 0.000 0.199 340 E C 1.312 177.946 176.600 0.056 0.000 1.069 340 E CA 0.686 57.108 56.400 0.037 0.000 0.876 340 E CB -0.389 29.327 29.700 0.028 0.000 0.843 340 E HN 0.342 nan 8.360 nan 0.000 0.530 341 K N -0.680 119.771 120.400 0.086 0.000 2.374 341 K HA 0.213 4.533 4.320 0.001 0.000 0.202 341 K C -0.545 176.188 176.600 0.223 0.000 1.040 341 K CA -0.004 56.375 56.287 0.153 0.000 1.085 341 K CB 1.637 34.273 32.500 0.226 0.000 0.873 341 K HN -0.145 nan 8.250 nan 0.000 0.539 342 V N 2.695 122.691 119.914 0.136 0.000 2.444 342 V HA 0.163 4.284 4.120 0.001 0.000 0.294 342 V C -0.557 175.590 176.094 0.088 0.000 1.022 342 V CA -1.106 61.266 62.300 0.120 0.000 0.850 342 V CB 1.295 33.114 31.823 -0.007 0.000 0.992 342 V HN 0.388 nan 8.190 nan 0.000 0.426 343 N N 2.818 121.581 118.700 0.106 0.000 2.714 343 N HA -0.213 4.527 4.740 0.001 0.000 0.253 343 N C 0.762 176.325 175.510 0.088 0.000 1.024 343 N CA 1.199 54.303 53.050 0.090 0.000 0.726 343 N CB -0.735 37.789 38.487 0.063 0.000 0.908 343 N HN 0.946 nan 8.380 nan 0.000 0.542 344 I N -2.734 117.890 120.570 0.088 0.000 2.928 344 I HA -0.019 4.151 4.170 0.001 0.000 0.266 344 I C 1.098 177.265 176.117 0.083 0.000 1.234 344 I CA 1.064 62.408 61.300 0.073 0.000 1.483 344 I CB 0.114 38.147 38.000 0.054 0.000 1.097 344 I HN -0.042 nan 8.210 nan 0.000 0.455 345 E N 2.324 122.595 120.200 0.118 0.000 2.444 345 E HA 0.325 4.675 4.350 0.001 0.000 0.191 345 E C 1.026 177.774 176.600 0.247 0.000 1.041 345 E CA 0.528 57.026 56.400 0.163 0.000 0.883 345 E CB 0.127 29.960 29.700 0.222 0.000 1.024 345 E HN 0.625 nan 8.360 nan 0.000 0.470 346 G N 0.120 109.020 108.800 0.167 0.000 2.795 346 G HA2 -0.005 3.956 3.960 0.001 0.000 0.664 346 G HA3 -0.005 3.956 3.960 0.001 0.000 0.664 346 G C 0.053 175.032 174.900 0.131 0.000 1.381 346 G CA -0.612 44.575 45.100 0.146 0.000 0.853 346 G HN 0.479 nan 8.290 nan 0.000 0.545 347 G N -2.153 106.698 108.800 0.086 0.000 3.086 347 G HA2 0.822 4.783 3.960 0.001 0.000 0.282 347 G HA3 0.822 4.783 3.960 0.001 0.000 0.282 347 G C 1.118 176.040 174.900 0.037 0.000 1.343 347 G CA 0.995 46.124 45.100 0.048 0.000 0.895 347 G HN 2.065 nan 8.290 nan 0.000 0.557 348 A N -0.750 122.064 122.820 -0.010 0.000 2.131 348 A HA 0.026 4.347 4.320 0.001 0.000 0.220 348 A C 2.245 179.880 177.584 0.085 0.000 1.158 348 A CA 1.396 53.431 52.037 -0.002 0.000 0.665 348 A CB -0.616 18.302 19.000 -0.136 0.000 0.795 348 A HN 0.515 nan 8.150 nan 0.000 0.460 349 I N -0.667 119.937 120.570 0.057 0.000 2.208 349 I HA -0.305 3.865 4.170 0.001 0.000 0.245 349 I C 2.842 179.029 176.117 0.116 0.000 1.097 349 I CA 1.344 62.700 61.300 0.094 0.000 1.363 349 I CB -0.202 37.820 38.000 0.038 0.000 1.051 349 I HN 0.380 nan 8.210 nan 0.000 0.413 350 A N 0.064 122.933 122.820 0.082 0.000 1.911 350 A HA 0.099 4.419 4.320 0.001 0.000 0.212 350 A C 2.158 179.839 177.584 0.162 0.000 1.189 350 A CA 0.664 52.719 52.037 0.029 0.000 0.639 350 A CB -0.437 18.593 19.000 0.049 0.000 0.839 350 A HN 0.317 nan 8.150 nan 0.000 0.449 351 L N -1.269 120.065 121.223 0.186 0.000 2.307 351 L HA 0.328 4.668 4.340 0.001 0.000 0.211 351 L C 1.251 178.235 176.870 0.190 0.000 1.099 351 L CA 0.669 55.594 54.840 0.142 0.000 0.816 351 L CB -0.225 41.833 42.059 -0.002 0.000 0.952 351 L HN 0.630 nan 8.230 nan 0.000 0.455 352 G N -0.715 108.206 108.800 0.201 0.000 2.603 352 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 352 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 352 G C -1.157 173.718 174.900 -0.041 0.000 1.286 352 G CA -0.664 44.365 45.100 -0.119 0.000 0.871 352 G HN 0.251 nan 8.290 nan 0.000 0.568 353 H N 0.841 119.761 119.070 -0.250 0.000 2.538 353 H HA 0.555 5.111 4.556 0.000 0.000 0.239 353 H C -2.661 172.560 175.328 -0.179 0.000 1.401 353 H CA -1.952 53.985 56.048 -0.185 0.000 1.499 353 H CB 1.217 30.863 29.762 -0.194 0.000 1.624 353 H HN 0.409 nan 8.280 nan 0.000 0.524 354 P HA 0.079 nan 4.420 nan 0.000 0.280 354 P C 1.257 178.433 177.300 -0.206 0.000 1.300 354 P CA -0.199 62.795 63.100 -0.177 0.000 0.785 354 P CB 0.889 32.539 31.700 -0.082 0.000 0.874 355 L N 2.668 123.685 121.223 -0.342 0.000 1.991 355 L HA -0.239 4.101 4.340 0.001 0.000 0.221 355 L C 2.542 179.354 176.870 -0.097 0.000 1.079 355 L CA 2.450 57.084 54.840 -0.344 0.000 0.778 355 L CB -1.503 40.400 42.059 -0.260 0.000 0.893 355 L HN 0.474 nan 8.230 nan 0.000 0.437 356 G N -1.371 107.407 108.800 -0.036 0.000 2.534 356 G HA2 -0.012 3.948 3.960 0.001 0.000 0.217 356 G HA3 -0.012 3.948 3.960 0.001 0.000 0.217 356 G C 1.617 176.521 174.900 0.007 0.000 1.128 356 G CA 0.702 45.816 45.100 0.023 0.000 0.784 356 G HN 0.497 nan 8.290 nan 0.000 0.542 357 A N 0.422 123.242 122.820 -0.000 0.000 1.984 357 A HA 0.245 4.565 4.320 0.001 0.000 0.214 357 A C 2.581 180.156 177.584 -0.015 0.000 1.173 357 A CA 1.565 53.591 52.037 -0.018 0.000 0.673 357 A CB -0.301 18.695 19.000 -0.007 0.000 0.830 357 A HN 0.219 nan 8.150 nan 0.000 0.453 358 S N 0.140 115.865 115.700 0.043 0.000 2.387 358 S HA -0.128 4.342 4.470 0.001 0.000 0.230 358 S C 2.011 176.615 174.600 0.007 0.000 1.035 358 S CA 1.291 59.530 58.200 0.064 0.000 1.014 358 S CB -0.556 62.768 63.200 0.206 0.000 0.836 358 S HN 0.760 nan 8.310 nan 0.000 0.466 359 G N -0.371 108.428 108.800 -0.003 0.000 2.422 359 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 359 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 359 G C 1.653 176.515 174.900 -0.063 0.000 1.146 359 G CA 1.036 46.118 45.100 -0.031 0.000 0.769 359 G HN 0.599 nan 8.290 nan 0.000 0.547 360 C N -0.217 119.025 119.300 -0.096 0.000 2.485 360 C HA 0.255 4.715 4.460 0.001 0.000 0.278 360 C C 2.752 177.700 174.990 -0.070 0.000 1.356 360 C CA 0.661 59.607 59.018 -0.120 0.000 1.747 360 C CB -0.680 26.932 27.740 -0.213 0.000 2.001 360 C HN 0.391 nan 8.230 nan 0.000 0.501 361 R N 1.846 122.316 120.500 -0.050 0.000 2.083 361 R HA -0.136 4.204 4.340 0.001 0.000 0.237 361 R C 2.052 178.351 176.300 -0.002 0.000 1.137 361 R CA 2.498 58.584 56.100 -0.023 0.000 0.951 361 R CB -1.041 29.246 30.300 -0.023 0.000 0.851 361 R HN 0.801 nan 8.270 nan 0.000 0.434 362 I N -1.017 119.550 120.570 -0.005 0.000 2.394 362 I HA -0.194 3.976 4.170 0.001 0.000 0.251 362 I C 2.236 178.367 176.117 0.022 0.000 1.136 362 I CA 1.090 62.399 61.300 0.015 0.000 1.425 362 I CB -0.465 37.539 38.000 0.007 0.000 1.079 362 I HN 0.041 nan 8.210 nan 0.000 0.425 363 L N 1.237 122.460 121.223 -0.001 0.000 2.046 363 L HA -0.093 4.247 4.340 0.001 0.000 0.208 363 L C 2.446 179.317 176.870 0.002 0.000 1.077 363 L CA 1.703 56.538 54.840 -0.009 0.000 0.747 363 L CB -0.608 41.427 42.059 -0.040 0.000 0.896 363 L HN 0.119 nan 8.230 nan 0.000 0.432 364 V N -0.539 119.387 119.914 0.020 0.000 2.287 364 V HA -0.345 3.775 4.120 0.001 0.000 0.248 364 V C 2.486 178.679 176.094 0.165 0.000 1.053 364 V CA 2.375 64.726 62.300 0.084 0.000 1.027 364 V CB -1.100 30.781 31.823 0.097 0.000 0.646 364 V HN 0.564 nan 8.190 nan 0.000 0.447 365 T N 0.318 114.959 114.554 0.144 0.000 2.746 365 T HA -0.189 4.162 4.350 0.001 0.000 0.267 365 T C 1.884 176.669 174.700 0.142 0.000 1.039 365 T CA 1.779 63.997 62.100 0.196 0.000 1.142 365 T CB -0.380 68.600 68.868 0.187 0.000 0.866 365 T HN 0.293 nan 8.240 nan 0.000 0.444 366 L N 1.108 122.378 121.223 0.079 0.000 1.990 366 L HA -0.054 4.287 4.340 0.001 0.000 0.213 366 L C 2.191 179.059 176.870 -0.004 0.000 1.072 366 L CA 1.687 56.550 54.840 0.038 0.000 0.755 366 L CB -0.806 41.266 42.059 0.022 0.000 0.889 366 L HN 0.252 nan 8.230 nan 0.000 0.432 367 L N -1.344 119.847 121.223 -0.053 0.000 2.046 367 L HA -0.242 4.098 4.340 0.001 0.000 0.208 367 L C 2.645 179.385 176.870 -0.216 0.000 1.077 367 L CA 1.189 55.932 54.840 -0.162 0.000 0.747 367 L CB -0.917 40.986 42.059 -0.260 0.000 0.896 367 L HN 0.427 nan 8.230 nan 0.000 0.432 368 H N -1.016 118.062 119.070 0.013 0.000 2.462 368 H HA -0.064 4.492 4.556 0.001 0.000 0.292 368 H C 2.320 177.633 175.328 -0.026 0.000 1.049 368 H CA 1.661 57.713 56.048 0.007 0.000 1.334 368 H CB -0.160 29.624 29.762 0.037 0.000 1.404 368 H HN 0.313 nan 8.280 nan 0.000 0.544 369 T N 1.458 116.051 114.554 0.064 0.000 2.737 369 T HA -0.054 4.296 4.350 0.001 0.000 0.265 369 T C 2.464 177.139 174.700 -0.041 0.000 1.038 369 T CA 0.548 62.639 62.100 -0.016 0.000 1.144 369 T CB -0.275 68.593 68.868 -0.001 0.000 0.866 369 T HN 0.163 nan 8.240 nan 0.000 0.434 370 L N 0.840 122.040 121.223 -0.038 0.000 2.012 370 L HA -0.154 4.187 4.340 0.001 0.000 0.210 370 L C 2.814 179.654 176.870 -0.050 0.000 1.073 370 L CA 1.633 56.442 54.840 -0.052 0.000 0.748 370 L CB -0.548 41.477 42.059 -0.057 0.000 0.891 370 L HN 0.373 nan 8.230 nan 0.000 0.431 371 E N 0.539 120.713 120.200 -0.043 0.000 2.031 371 E HA -0.296 4.054 4.350 0.001 0.000 0.193 371 E C 2.391 178.978 176.600 -0.021 0.000 0.994 371 E CA 1.433 57.818 56.400 -0.025 0.000 0.800 371 E CB -0.043 29.655 29.700 -0.002 0.000 0.752 371 E HN 0.296 nan 8.360 nan 0.000 0.447 372 R N -0.113 120.372 120.500 -0.026 0.000 2.081 372 R HA -0.109 4.231 4.340 0.001 0.000 0.235 372 R C 2.188 178.442 176.300 -0.077 0.000 1.131 372 R CA 1.828 57.892 56.100 -0.060 0.000 0.960 372 R CB -0.106 30.120 30.300 -0.124 0.000 0.856 372 R HN 0.278 nan 8.270 nan 0.000 0.436 373 M N -0.434 119.116 119.600 -0.083 0.000 2.556 373 M HA 0.160 4.641 4.480 0.001 0.000 0.245 373 M C 0.739 177.006 176.300 -0.054 0.000 1.128 373 M CA 0.695 55.950 55.300 -0.075 0.000 1.069 373 M CB 0.828 33.381 32.600 -0.079 0.000 1.469 373 M HN 0.461 nan 8.290 nan 0.000 0.494 374 G N 2.687 111.458 108.800 -0.048 0.000 2.323 374 G HA2 -0.254 3.706 3.960 0.001 0.000 0.292 374 G HA3 -0.254 3.706 3.960 0.001 0.000 0.292 374 G C -0.150 174.720 174.900 -0.050 0.000 1.040 374 G CA 0.157 45.232 45.100 -0.043 0.000 0.942 374 G HN 0.454 nan 8.290 nan 0.000 0.506 375 R N -0.905 119.560 120.500 -0.058 0.000 2.758 375 R HA 0.691 5.032 4.340 0.001 0.000 0.265 375 R C 0.868 177.119 176.300 -0.081 0.000 1.016 375 R CA -0.225 55.831 56.100 -0.072 0.000 1.040 375 R CB 1.377 31.632 30.300 -0.074 0.000 1.152 375 R HN 0.140 nan 8.270 nan 0.000 0.503 376 S N 0.324 115.958 115.700 -0.110 0.000 2.620 376 S HA 0.159 4.629 4.470 0.001 0.000 0.234 376 S C 0.275 174.793 174.600 -0.136 0.000 1.064 376 S CA 0.324 58.454 58.200 -0.116 0.000 0.920 376 S CB 0.366 63.483 63.200 -0.139 0.000 0.826 376 S HN 0.365 nan 8.310 nan 0.000 0.557 377 R N 0.787 121.151 120.500 -0.227 0.000 2.445 377 R HA 0.640 4.981 4.340 0.001 0.000 0.308 377 R C -0.338 175.843 176.300 -0.198 0.000 0.961 377 R CA -0.348 55.573 56.100 -0.299 0.000 0.862 377 R CB 1.775 31.572 30.300 -0.839 0.000 1.144 377 R HN 0.329 nan 8.270 nan 0.000 0.447 378 G N 0.956 109.737 108.800 -0.032 0.000 2.574 378 G HA2 0.585 4.546 3.960 0.001 0.000 0.299 378 G HA3 0.585 4.546 3.960 0.001 0.000 0.299 378 G C -1.412 173.489 174.900 0.002 0.000 1.298 378 G CA -0.422 44.635 45.100 -0.072 0.000 0.952 378 G HN 0.319 nan 8.290 nan 0.000 0.477 379 V N 0.221 120.062 119.914 -0.122 0.000 2.588 379 V HA 0.765 4.885 4.120 0.001 0.000 0.304 379 V C 0.091 176.219 176.094 0.058 0.000 1.042 379 V CA -0.707 61.583 62.300 -0.017 0.000 0.877 379 V CB 1.540 33.338 31.823 -0.041 0.000 0.996 379 V HN 1.204 nan 8.190 nan 0.000 0.425 380 A N 3.658 126.521 122.820 0.071 0.000 2.330 380 A HA 1.019 5.339 4.320 0.001 0.000 0.327 380 A C -0.231 177.403 177.584 0.084 0.000 1.155 380 A CA -0.102 51.979 52.037 0.073 0.000 0.803 380 A CB 1.531 20.552 19.000 0.036 0.000 1.208 380 A HN 1.627 nan 8.150 nan 0.000 0.477 381 A N 1.566 124.434 122.820 0.080 0.000 2.574 381 A HA 0.762 5.082 4.320 0.001 0.000 0.297 381 A C -1.668 175.935 177.584 0.031 0.000 1.062 381 A CA -0.398 51.679 52.037 0.067 0.000 0.686 381 A CB 0.987 20.043 19.000 0.092 0.000 1.285 381 A HN 0.979 nan 8.150 nan 0.000 0.403 382 L N 0.699 121.936 121.223 0.023 0.000 2.434 382 L HA 0.645 4.985 4.340 0.001 0.000 0.260 382 L C 0.270 177.147 176.870 0.010 0.000 0.983 382 L CA -0.498 54.342 54.840 -0.000 0.000 0.820 382 L CB 1.664 43.722 42.059 -0.001 0.000 1.361 382 L HN 1.002 nan 8.230 nan 0.000 0.410 383 C N 0.566 119.867 119.300 0.000 0.000 2.500 383 C HA 0.845 5.306 4.460 0.001 0.000 0.367 383 C C 0.061 175.078 174.990 0.045 0.000 1.283 383 C CA -0.874 58.155 59.018 0.018 0.000 2.456 383 C CB -0.079 27.669 27.740 0.014 0.000 2.457 383 C HN 0.653 nan 8.230 nan 0.000 0.632 384 I N 1.466 122.070 120.570 0.057 0.000 2.571 384 I HA 0.466 4.637 4.170 0.001 0.000 0.289 384 I C 0.854 177.020 176.117 0.082 0.000 1.115 384 I CA -0.304 61.038 61.300 0.070 0.000 1.045 384 I CB 1.557 39.596 38.000 0.065 0.000 1.238 384 I HN 1.058 nan 8.210 nan 0.000 0.424 385 G N 2.797 111.650 108.800 0.088 0.000 2.391 385 G HA2 0.363 4.323 3.960 0.001 0.000 0.234 385 G HA3 0.363 4.323 3.960 0.001 0.000 0.234 385 G C 0.991 175.964 174.900 0.121 0.000 1.284 385 G CA 0.700 45.858 45.100 0.098 0.000 0.873 385 G HN 1.274 nan 8.290 nan 0.000 0.549 386 G N 0.019 108.923 108.800 0.175 0.000 2.176 386 G HA2 0.245 4.206 3.960 0.001 0.000 0.253 386 G HA3 0.245 4.206 3.960 0.001 0.000 0.253 386 G C 1.188 176.191 174.900 0.172 0.000 0.979 386 G CA 0.867 46.138 45.100 0.284 0.000 0.641 386 G HN 2.771 nan 8.290 nan 0.000 0.530 387 G N -0.905 107.961 108.800 0.110 0.000 2.600 387 G HA2 0.111 4.071 3.960 0.001 0.000 0.251 387 G HA3 0.111 4.071 3.960 0.001 0.000 0.251 387 G C -0.117 174.811 174.900 0.046 0.000 1.142 387 G CA 0.739 45.874 45.100 0.058 0.000 0.994 387 G HN 1.124 nan 8.290 nan 0.000 0.511 388 M N -0.696 118.937 119.600 0.055 0.000 2.691 388 M HA 0.769 5.249 4.480 0.001 0.000 0.293 388 M C 0.418 176.745 176.300 0.044 0.000 1.259 388 M CA -0.414 54.916 55.300 0.050 0.000 0.827 388 M CB 2.552 35.189 32.600 0.062 0.000 1.753 388 M HN 0.642 nan 8.290 nan 0.000 0.465 389 G N 0.738 109.566 108.800 0.046 0.000 2.659 389 G HA2 0.823 4.784 3.960 0.001 0.000 0.296 389 G HA3 0.823 4.784 3.960 0.001 0.000 0.296 389 G C -2.270 172.671 174.900 0.070 0.000 1.369 389 G CA -0.497 44.630 45.100 0.045 0.000 0.937 389 G HN 0.751 nan 8.290 nan 0.000 0.485 390 I N 0.307 120.922 120.570 0.075 0.000 2.722 390 I HA 0.783 4.953 4.170 0.001 0.000 0.295 390 I C -0.700 175.479 176.117 0.104 0.000 1.161 390 I CA -0.878 60.490 61.300 0.114 0.000 1.032 390 I CB 2.115 40.181 38.000 0.110 0.000 1.244 390 I HN 0.881 nan 8.210 nan 0.000 0.421 391 A N 7.674 130.579 122.820 0.142 0.000 2.572 391 A HA 0.838 5.158 4.320 0.001 0.000 0.295 391 A C -1.549 176.130 177.584 0.158 0.000 1.072 391 A CA -0.633 51.477 52.037 0.122 0.000 0.691 391 A CB 2.069 21.129 19.000 0.101 0.000 1.291 391 A HN 0.779 nan 8.150 nan 0.000 0.404 392 M N 1.321 120.988 119.600 0.112 0.000 2.386 392 M HA 0.553 5.033 4.480 0.001 0.000 0.293 392 M C -1.881 174.448 176.300 0.048 0.000 1.120 392 M CA -0.278 55.085 55.300 0.106 0.000 0.909 392 M CB 1.684 34.327 32.600 0.073 0.000 1.661 392 M HN 0.710 nan 8.290 nan 0.000 0.452 393 C N 4.367 123.660 119.300 -0.012 0.000 2.319 393 C HA 0.831 5.291 4.460 0.001 0.000 0.335 393 C C -0.137 174.853 174.990 0.000 0.000 1.274 393 C CA -0.729 58.248 59.018 -0.068 0.000 1.806 393 C CB 0.604 28.059 27.740 -0.475 0.000 2.329 393 C HN 0.670 nan 8.230 nan 0.000 0.524 394 V N 2.217 122.212 119.914 0.136 0.000 2.914 394 V HA 0.769 4.889 4.120 0.001 0.000 0.314 394 V C -1.058 175.181 176.094 0.243 0.000 1.084 394 V CA -0.536 61.844 62.300 0.132 0.000 0.963 394 V CB 1.838 33.692 31.823 0.053 0.000 1.025 394 V HN 0.908 nan 8.190 nan 0.000 0.432 395 Q N 1.775 121.676 119.800 0.168 0.000 2.285 395 Q HA 0.478 4.818 4.340 0.001 0.000 0.269 395 Q C -0.656 175.374 176.000 0.050 0.000 1.030 395 Q CA -0.741 55.143 55.803 0.136 0.000 0.788 395 Q CB 2.293 31.165 28.738 0.223 0.000 1.266 395 Q HN 0.946 nan 8.270 nan 0.000 0.438 396 R N 2.810 123.313 120.500 0.007 0.000 2.489 396 R HA 0.095 4.435 4.340 0.001 0.000 0.287 396 R C -0.501 175.795 176.300 -0.007 0.000 1.053 396 R CA 0.561 56.654 56.100 -0.013 0.000 1.036 396 R CB 0.671 30.951 30.300 -0.034 0.000 0.966 396 R HN 0.590 nan 8.270 nan 0.000 0.432 397 E N 0.000 120.195 120.200 -0.008 0.000 2.725 397 E HA 0.000 4.350 4.350 0.001 0.000 0.291 397 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 397 E CB 0.000 29.701 29.700 0.001 0.000 0.812 397 E HN 0.000 nan 8.360 nan 0.000 0.440