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 3h20_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTLQAIGRQL KAMGCERFDI GVRDATTGQM MNREWSAAEV LQNTPWLKRM DATA SEQUENCE NAQGNDVYIR PAEQERHGLV LVDDLSEFDL DDMKAEGREP ALVVETSPKN DATA SEQUENCE YQAWVKVADA AGGELRGQIA RTLASEYDAD PASADSRHYG RLAGFTNRKX DATA SEQUENCE KHTTXXXYQP WVLLRESKGK TATAGPALVQ QAGQQIEQAQ RQQEKARRLA DATA SEQUENCE SLEXXXXXXX XXRRTALDEY RSEMAGLVKR FGDDLSKCDF IAAQKLASRG DATA SEQUENCE RSAEEIGKAM AEASPALAER KXXHEADYIE RTVSKVMGLP SVQLARAELA DATA SEQUENCE RAP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.200 176.300 -0.166 0.000 0.893 5 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 5 R CB 0.000 30.179 30.300 -0.202 0.000 0.687 6 T N 1.997 116.433 114.554 -0.197 0.000 2.652 6 T HA -0.083 4.267 4.350 0.000 0.000 0.267 6 T C 1.870 176.465 174.700 -0.176 0.000 1.039 6 T CA 1.672 63.627 62.100 -0.242 0.000 1.153 6 T CB -0.308 68.373 68.868 -0.312 0.000 0.863 6 T HN 0.186 nan 8.240 nan 0.000 0.428 7 L N 1.086 122.237 121.223 -0.121 0.000 2.012 7 L HA -0.109 4.231 4.340 0.000 0.000 0.210 7 L C 2.497 179.329 176.870 -0.064 0.000 1.073 7 L CA 1.816 56.612 54.840 -0.074 0.000 0.748 7 L CB -1.059 40.967 42.059 -0.055 0.000 0.891 7 L HN 0.208 nan 8.230 nan 0.000 0.431 8 Q N -0.945 118.813 119.800 -0.070 0.000 2.084 8 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 8 Q C 2.292 178.261 176.000 -0.053 0.000 0.978 8 Q CA 1.840 57.609 55.803 -0.057 0.000 0.844 8 Q CB -0.642 28.060 28.738 -0.059 0.000 0.898 8 Q HN 0.580 nan 8.270 nan 0.000 0.426 9 A N 0.250 123.030 122.820 -0.068 0.000 1.873 9 A HA -0.147 4.173 4.320 0.000 0.000 0.215 9 A C 2.103 179.666 177.584 -0.034 0.000 1.186 9 A CA 1.222 53.230 52.037 -0.049 0.000 0.616 9 A CB -0.694 18.270 19.000 -0.061 0.000 0.823 9 A HN 0.343 nan 8.150 nan 0.000 0.442 10 I N -0.177 120.367 120.570 -0.043 0.000 2.127 10 I HA -0.240 3.930 4.170 0.000 0.000 0.241 10 I C 2.751 178.839 176.117 -0.049 0.000 1.075 10 I CA 1.254 62.539 61.300 -0.026 0.000 1.334 10 I CB -0.734 37.268 38.000 0.003 0.000 1.040 10 I HN 0.399 nan 8.210 nan 0.000 0.405 11 G N 0.648 109.424 108.800 -0.041 0.000 2.476 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 11 G C 1.806 176.690 174.900 -0.026 0.000 1.164 11 G CA 0.723 45.803 45.100 -0.033 0.000 0.768 11 G HN 0.308 nan 8.290 nan 0.000 0.560 12 R N -0.219 120.267 120.500 -0.022 0.000 2.096 12 R HA -0.045 4.295 4.340 0.000 0.000 0.235 12 R C 2.685 178.979 176.300 -0.009 0.000 1.127 12 R CA 1.457 57.551 56.100 -0.010 0.000 0.968 12 R CB -0.356 29.940 30.300 -0.007 0.000 0.861 12 R HN 0.525 nan 8.270 nan 0.000 0.440 13 Q N 1.030 120.817 119.800 -0.021 0.000 2.050 13 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 13 Q C 2.101 178.057 176.000 -0.074 0.000 0.980 13 Q CA 1.317 57.101 55.803 -0.030 0.000 0.840 13 Q CB -0.023 28.704 28.738 -0.019 0.000 0.898 13 Q HN 0.321 nan 8.270 nan 0.000 0.424 14 L N 0.702 121.850 121.223 -0.126 0.000 2.042 14 L HA -0.222 4.118 4.340 0.000 0.000 0.210 14 L C 2.729 179.637 176.870 0.063 0.000 1.076 14 L CA 1.663 56.423 54.840 -0.134 0.000 0.749 14 L CB -0.614 41.318 42.059 -0.213 0.000 0.893 14 L HN 0.258 nan 8.230 nan 0.000 0.432 15 K N 0.553 120.972 120.400 0.031 0.000 2.057 15 K HA -0.174 4.146 4.320 0.000 0.000 0.207 15 K C 2.164 178.790 176.600 0.044 0.000 1.049 15 K CA 1.359 57.674 56.287 0.047 0.000 0.931 15 K CB -0.073 32.443 32.500 0.026 0.000 0.714 15 K HN 0.262 nan 8.250 nan 0.000 0.440 16 A N 1.045 123.881 122.820 0.027 0.000 1.930 16 A HA -0.119 4.201 4.320 0.000 0.000 0.217 16 A C 2.097 179.693 177.584 0.020 0.000 1.175 16 A CA 1.440 53.493 52.037 0.027 0.000 0.627 16 A CB -0.382 18.635 19.000 0.029 0.000 0.815 16 A HN 0.340 nan 8.150 nan 0.000 0.443 17 M N -1.837 117.765 119.600 0.003 0.000 2.132 17 M HA 0.056 4.536 4.480 0.000 0.000 0.263 17 M C 1.740 178.051 176.300 0.018 0.000 1.065 17 M CA 1.362 56.643 55.300 -0.032 0.000 1.122 17 M CB -0.199 32.385 32.600 -0.026 0.000 1.365 17 M HN 0.658 nan 8.290 nan 0.000 0.411 18 G N -0.171 108.682 108.800 0.088 0.000 2.179 18 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 18 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 18 G C 0.117 175.008 174.900 -0.014 0.000 0.977 18 G CA 0.089 45.220 45.100 0.051 0.000 0.641 18 G HN 0.510 nan 8.290 nan 0.000 0.533 19 C N 0.970 120.187 119.300 -0.139 0.000 2.657 19 C HA 0.484 4.944 4.460 0.000 0.000 0.404 19 C C 1.869 176.657 174.990 -0.336 0.000 1.291 19 C CA -0.393 58.368 59.018 -0.429 0.000 2.218 19 C CB 1.170 28.291 27.740 -1.031 0.000 2.687 19 C HN 0.468 nan 8.230 nan 0.000 0.634 20 E N 0.688 120.738 120.200 -0.251 0.000 2.107 20 E HA -0.020 4.330 4.350 0.000 0.000 0.191 20 E C 0.528 177.043 176.600 -0.142 0.000 0.982 20 E CA 1.086 57.413 56.400 -0.120 0.000 0.809 20 E CB 0.139 29.800 29.700 -0.065 0.000 0.756 20 E HN 0.641 nan 8.360 nan 0.000 0.459 21 R N -0.612 119.692 120.500 -0.328 0.000 2.744 21 R HA 0.532 4.872 4.340 0.000 0.000 0.279 21 R C -0.981 175.039 176.300 -0.467 0.000 0.977 21 R CA -0.540 55.441 56.100 -0.199 0.000 0.906 21 R CB 1.549 31.817 30.300 -0.054 0.000 1.197 21 R HN -0.145 nan 8.270 nan 0.000 0.463 22 F N -0.054 119.921 119.950 0.041 0.000 2.588 22 F HA 0.311 4.838 4.527 0.001 0.000 0.314 22 F C -0.184 175.636 175.800 0.033 0.000 1.069 22 F CA -0.972 57.041 58.000 0.022 0.000 0.931 22 F CB 1.894 40.930 39.000 0.060 0.000 1.260 22 F HN 0.225 nan 8.300 nan 0.000 0.465 23 D N 2.853 123.379 120.400 0.210 0.000 2.249 23 D HA 0.354 4.994 4.640 0.000 0.000 0.246 23 D C -0.382 176.090 176.300 0.288 0.000 1.114 23 D CA 0.044 54.141 54.000 0.163 0.000 0.854 23 D CB 1.611 42.477 40.800 0.111 0.000 1.132 23 D HN 0.131 nan 8.370 nan 0.000 0.461 24 I N 1.728 122.356 120.570 0.098 0.000 2.354 24 I HA 0.355 4.525 4.170 0.000 0.000 0.292 24 I C 0.885 176.970 176.117 -0.053 0.000 0.989 24 I CA -0.607 60.729 61.300 0.060 0.000 1.188 24 I CB 1.291 39.304 38.000 0.022 0.000 1.342 24 I HN 0.225 nan 8.210 nan 0.000 0.457 25 G N 5.515 114.189 108.800 -0.210 0.000 2.415 25 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 25 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 25 G C -1.132 173.654 174.900 -0.191 0.000 1.182 25 G CA -0.322 44.558 45.100 -0.366 0.000 0.924 25 G HN 0.319 nan 8.290 nan 0.000 0.470 26 V N 2.589 122.424 119.914 -0.132 0.000 2.443 26 V HA 0.546 4.666 4.120 0.000 0.000 0.293 26 V C 0.025 176.074 176.094 -0.075 0.000 1.021 26 V CA -0.810 61.410 62.300 -0.134 0.000 0.848 26 V CB 1.431 33.139 31.823 -0.191 0.000 0.998 26 V HN 0.802 nan 8.190 nan 0.000 0.424 27 R N 3.055 123.538 120.500 -0.028 0.000 2.513 27 R HA 0.344 4.684 4.340 0.000 0.000 0.301 27 R C -0.880 175.404 176.300 -0.028 0.000 0.968 27 R CA -0.627 55.469 56.100 -0.006 0.000 0.872 27 R CB 1.436 31.763 30.300 0.046 0.000 1.177 27 R HN 0.749 nan 8.270 nan 0.000 0.444 28 D N 3.703 124.080 120.400 -0.038 0.000 2.338 28 D HA 0.065 4.706 4.640 0.000 0.000 0.255 28 D C 0.748 177.031 176.300 -0.028 0.000 1.237 28 D CA 0.217 54.191 54.000 -0.043 0.000 0.883 28 D CB 1.569 42.347 40.800 -0.036 0.000 1.087 28 D HN 0.703 nan 8.370 nan 0.000 0.485 29 A N 3.331 126.131 122.820 -0.034 0.000 2.019 29 A HA -0.128 4.193 4.320 0.000 0.000 0.219 29 A C 1.973 179.544 177.584 -0.021 0.000 1.164 29 A CA 1.369 53.392 52.037 -0.022 0.000 0.644 29 A CB -0.006 18.974 19.000 -0.035 0.000 0.805 29 A HN 0.606 nan 8.150 nan 0.000 0.449 30 T N -1.929 112.610 114.554 -0.026 0.000 2.939 30 T HA -0.004 4.346 4.350 0.000 0.000 0.254 30 T C 1.962 176.652 174.700 -0.016 0.000 1.041 30 T CA 1.625 63.712 62.100 -0.021 0.000 1.142 30 T CB -0.096 68.758 68.868 -0.024 0.000 0.874 30 T HN 0.417 nan 8.240 nan 0.000 0.452 31 T N -0.468 114.076 114.554 -0.017 0.000 2.983 31 T HA 0.372 4.722 4.350 0.000 0.000 0.250 31 T C 1.628 176.322 174.700 -0.011 0.000 1.037 31 T CA 1.149 63.242 62.100 -0.012 0.000 1.142 31 T CB -0.031 68.830 68.868 -0.011 0.000 0.876 31 T HN 0.544 nan 8.240 nan 0.000 0.455 32 G N 0.967 109.759 108.800 -0.013 0.000 2.211 32 G HA2 -0.175 3.785 3.960 0.000 0.000 0.201 32 G HA3 -0.175 3.785 3.960 0.000 0.000 0.201 32 G C 0.068 174.958 174.900 -0.015 0.000 0.997 32 G CA 0.048 45.140 45.100 -0.013 0.000 0.652 32 G HN 0.587 nan 8.290 nan 0.000 0.500 33 Q N 0.175 119.967 119.800 -0.013 0.000 2.364 33 Q HA 0.625 4.965 4.340 0.000 0.000 0.267 33 Q C -0.105 175.886 176.000 -0.014 0.000 0.999 33 Q CA 0.036 55.834 55.803 -0.009 0.000 0.886 33 Q CB 0.482 29.219 28.738 -0.002 0.000 1.243 33 Q HN 0.419 nan 8.270 nan 0.000 0.415 34 M N 3.827 123.421 119.600 -0.010 0.000 2.395 34 M HA 0.497 4.977 4.480 0.000 0.000 0.307 34 M C -1.796 174.504 176.300 0.000 0.000 1.091 34 M CA -0.074 55.215 55.300 -0.019 0.000 0.919 34 M CB 1.984 34.566 32.600 -0.030 0.000 1.662 34 M HN 0.709 nan 8.290 nan 0.000 0.440 35 M N 3.285 122.885 119.600 -0.000 0.000 2.457 35 M HA 0.506 4.987 4.480 0.000 0.000 0.300 35 M C -1.442 174.854 176.300 -0.008 0.000 1.141 35 M CA -0.596 54.720 55.300 0.027 0.000 0.901 35 M CB 2.487 35.154 32.600 0.112 0.000 1.687 35 M HN 0.667 nan 8.290 nan 0.000 0.449 36 N N 1.952 120.642 118.700 -0.017 0.000 2.352 36 N HA 0.585 5.325 4.740 0.000 0.000 0.291 36 N C -1.580 173.846 175.510 -0.139 0.000 1.040 36 N CA -1.065 51.961 53.050 -0.040 0.000 0.864 36 N CB 1.669 40.175 38.487 0.032 0.000 1.440 36 N HN 0.373 nan 8.380 nan 0.000 0.483 37 R N 0.780 121.091 120.500 -0.314 0.000 2.750 37 R HA 0.424 4.765 4.340 0.000 0.000 0.281 37 R C -0.773 175.168 176.300 -0.597 0.000 0.972 37 R CA -0.677 55.062 56.100 -0.601 0.000 0.912 37 R CB 1.610 31.164 30.300 -1.242 0.000 1.187 37 R HN 0.626 nan 8.270 nan 0.000 0.464 38 E N 2.264 122.200 120.200 -0.439 0.000 2.151 38 E HA 0.370 4.720 4.350 0.000 0.000 0.275 38 E C -1.057 175.508 176.600 -0.058 0.000 0.936 38 E CA -0.465 55.820 56.400 -0.192 0.000 0.777 38 E CB 1.012 30.678 29.700 -0.056 0.000 1.108 38 E HN 0.299 nan 8.360 nan 0.000 0.401 39 W N 2.179 123.553 121.300 0.124 0.000 3.138 39 W HA 0.177 4.837 4.660 0.000 0.000 0.331 39 W C -0.021 176.595 176.519 0.163 0.000 1.166 39 W CA -1.077 56.341 57.345 0.121 0.000 1.212 39 W CB 1.410 30.946 29.460 0.126 0.000 1.399 39 W HN 0.518 nan 8.180 nan 0.000 0.514 40 S N 0.738 116.645 115.700 0.345 0.000 2.580 40 S HA 0.330 4.800 4.470 0.000 0.000 0.266 40 S C 1.229 176.023 174.600 0.324 0.000 1.354 40 S CA 0.344 58.702 58.200 0.263 0.000 1.008 40 S CB 1.093 64.382 63.200 0.150 0.000 0.898 40 S HN 0.639 nan 8.310 nan 0.000 0.555 41 A N 2.062 125.091 122.820 0.348 0.000 1.917 41 A HA 0.013 4.333 4.320 0.000 0.000 0.219 41 A C 2.463 180.109 177.584 0.103 0.000 1.182 41 A CA 2.193 54.384 52.037 0.257 0.000 0.633 41 A CB -1.784 17.382 19.000 0.276 0.000 0.819 41 A HN 1.437 nan 8.150 nan 0.000 0.448 42 A N -0.363 122.504 122.820 0.079 0.000 1.940 42 A HA -0.194 4.126 4.320 0.000 0.000 0.219 42 A C 1.914 179.475 177.584 -0.038 0.000 1.176 42 A CA 1.743 53.791 52.037 0.017 0.000 0.631 42 A CB -0.521 18.488 19.000 0.015 0.000 0.814 42 A HN 0.672 nan 8.150 nan 0.000 0.446 43 E N -0.423 119.752 120.200 -0.041 0.000 2.152 43 E HA -0.075 4.275 4.350 0.000 0.000 0.192 43 E C 1.949 178.324 176.600 -0.374 0.000 0.983 43 E CA 1.001 57.265 56.400 -0.228 0.000 0.818 43 E CB -0.222 29.351 29.700 -0.212 0.000 0.758 43 E HN 0.418 nan 8.360 nan 0.000 0.467 44 V N 1.561 121.431 119.914 -0.073 0.000 2.295 44 V HA -0.276 3.844 4.120 0.000 0.000 0.246 44 V C 2.318 178.375 176.094 -0.060 0.000 1.049 44 V CA 1.572 63.883 62.300 0.018 0.000 1.024 44 V CB -0.487 31.405 31.823 0.114 0.000 0.648 44 V HN 0.263 nan 8.190 nan 0.000 0.447 45 L N -0.464 120.729 121.223 -0.050 0.000 2.046 45 L HA -0.243 4.097 4.340 0.000 0.000 0.208 45 L C 2.672 179.500 176.870 -0.069 0.000 1.077 45 L CA 1.820 56.637 54.840 -0.039 0.000 0.747 45 L CB -0.592 41.449 42.059 -0.029 0.000 0.896 45 L HN 0.392 nan 8.230 nan 0.000 0.432 46 Q N 0.045 119.768 119.800 -0.128 0.000 2.226 46 Q HA -0.184 4.157 4.340 0.000 0.000 0.204 46 Q C 1.346 177.247 176.000 -0.165 0.000 0.975 46 Q CA 1.151 56.867 55.803 -0.147 0.000 0.866 46 Q CB 0.145 28.767 28.738 -0.193 0.000 0.915 46 Q HN 0.514 nan 8.270 nan 0.000 0.440 47 N N -0.565 117.986 118.700 -0.249 0.000 2.270 47 N HA 0.018 4.758 4.740 0.000 0.000 0.198 47 N C 0.740 176.295 175.510 0.075 0.000 1.117 47 N CA 0.290 53.232 53.050 -0.180 0.000 0.845 47 N CB 0.535 38.652 38.487 -0.617 0.000 0.980 47 N HN 0.168 nan 8.380 nan 0.000 0.486 48 T N 1.592 116.188 114.554 0.069 0.000 2.720 48 T HA -0.077 4.273 4.350 0.000 0.000 0.268 48 T C -0.777 174.026 174.700 0.172 0.000 1.037 48 T CA 1.093 63.288 62.100 0.157 0.000 1.144 48 T CB -0.860 68.068 68.868 0.100 0.000 0.864 48 T HN 0.271 nan 8.240 nan 0.000 0.444 49 P HA -0.111 nan 4.420 nan 0.000 0.215 49 P C 0.991 178.405 177.300 0.191 0.000 1.157 49 P CA 0.895 64.075 63.100 0.133 0.000 0.868 49 P CB -0.135 31.627 31.700 0.104 0.000 0.788 50 W N 0.406 121.731 121.300 0.043 0.000 2.358 50 W HA -0.123 4.538 4.660 0.000 0.000 0.303 50 W C 1.925 178.491 176.519 0.077 0.000 1.208 50 W CA 1.362 58.740 57.345 0.055 0.000 1.274 50 W CB -1.029 28.463 29.460 0.054 0.000 1.138 50 W HN -0.215 nan 8.180 nan 0.000 0.515 51 L N 0.577 121.815 121.223 0.024 0.000 2.046 51 L HA -0.235 4.105 4.340 0.000 0.000 0.208 51 L C 2.432 179.254 176.870 -0.080 0.000 1.077 51 L CA 1.759 56.482 54.840 -0.195 0.000 0.747 51 L CB -0.922 41.114 42.059 -0.038 0.000 0.896 51 L HN -0.081 nan 8.230 nan 0.000 0.432 52 K N -0.190 120.328 120.400 0.197 0.000 2.057 52 K HA -0.207 4.113 4.320 0.000 0.000 0.207 52 K C 2.209 178.826 176.600 0.029 0.000 1.049 52 K CA 1.252 57.664 56.287 0.208 0.000 0.931 52 K CB -0.213 32.392 32.500 0.175 0.000 0.714 52 K HN 0.174 nan 8.250 nan 0.000 0.440 53 R N 0.668 121.147 120.500 -0.035 0.000 2.080 53 R HA -0.142 4.198 4.340 0.000 0.000 0.236 53 R C 2.180 178.380 176.300 -0.168 0.000 1.137 53 R CA 1.696 57.753 56.100 -0.072 0.000 0.943 53 R CB -0.067 30.215 30.300 -0.031 0.000 0.846 53 R HN 0.083 nan 8.270 nan 0.000 0.431 54 M N 0.950 120.335 119.600 -0.359 0.000 2.117 54 M HA -0.183 4.297 4.480 0.000 0.000 0.262 54 M C 2.070 178.206 176.300 -0.272 0.000 1.065 54 M CA 1.528 56.584 55.300 -0.407 0.000 1.114 54 M CB -1.550 30.609 32.600 -0.735 0.000 1.361 54 M HN 0.412 nan 8.290 nan 0.000 0.408 55 N N 0.324 118.882 118.700 -0.237 0.000 2.084 55 N HA -0.125 4.615 4.740 0.000 0.000 0.190 55 N C 1.634 177.071 175.510 -0.121 0.000 1.030 55 N CA 1.536 54.487 53.050 -0.166 0.000 0.849 55 N CB 0.150 38.624 38.487 -0.022 0.000 1.012 55 N HN 0.299 nan 8.380 nan 0.000 0.423 56 A N 0.712 123.484 122.820 -0.079 0.000 2.019 56 A HA -0.138 4.183 4.320 0.000 0.000 0.219 56 A C 1.820 179.361 177.584 -0.071 0.000 1.164 56 A CA 1.136 53.135 52.037 -0.062 0.000 0.644 56 A CB -0.327 18.658 19.000 -0.025 0.000 0.805 56 A HN 0.507 nan 8.150 nan 0.000 0.449 57 Q N -1.644 118.105 119.800 -0.086 0.000 2.365 57 Q HA 0.297 4.638 4.340 0.000 0.000 0.203 57 Q C 0.874 176.825 176.000 -0.082 0.000 0.929 57 Q CA 0.324 56.083 55.803 -0.074 0.000 0.948 57 Q CB 0.211 28.907 28.738 -0.070 0.000 1.043 57 Q HN 0.850 nan 8.270 nan 0.000 0.505 58 G N 0.930 109.669 108.800 -0.101 0.000 2.148 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.203 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.203 58 G C -0.286 174.545 174.900 -0.114 0.000 0.993 58 G CA -0.641 44.400 45.100 -0.099 0.000 0.661 58 G HN 0.252 nan 8.290 nan 0.000 0.518 59 N N 1.481 120.090 118.700 -0.151 0.000 2.455 59 N HA 0.308 5.048 4.740 0.000 0.000 0.280 59 N C -0.862 174.512 175.510 -0.225 0.000 1.055 59 N CA -0.363 52.582 53.050 -0.175 0.000 0.961 59 N CB 1.132 39.486 38.487 -0.222 0.000 1.121 59 N HN 0.224 nan 8.380 nan 0.000 0.476 60 D N 0.996 121.271 120.400 -0.209 0.000 2.304 60 D HA 0.206 4.846 4.640 0.000 0.000 0.247 60 D C -0.169 175.830 176.300 -0.501 0.000 1.089 60 D CA 0.006 53.789 54.000 -0.361 0.000 0.910 60 D CB 1.985 42.569 40.800 -0.360 0.000 1.199 60 D HN 0.060 nan 8.370 nan 0.000 0.426 61 V N 2.820 122.323 119.914 -0.686 0.000 2.409 61 V HA 0.302 4.422 4.120 0.000 0.000 0.291 61 V C -0.811 174.908 176.094 -0.626 0.000 1.020 61 V CA -0.692 61.222 62.300 -0.642 0.000 0.848 61 V CB 0.545 31.804 31.823 -0.939 0.000 0.990 61 V HN 0.399 nan 8.190 nan 0.000 0.430 62 Y N 4.169 124.298 120.300 -0.284 0.000 2.562 62 Y HA 0.784 5.334 4.550 0.000 0.000 0.343 62 Y C -0.076 175.787 175.900 -0.061 0.000 1.025 62 Y CA -0.980 56.989 58.100 -0.218 0.000 1.082 62 Y CB 2.253 40.376 38.460 -0.560 0.000 1.264 62 Y HN 0.547 nan 8.280 nan 0.000 0.478 63 I N 2.216 123.053 120.570 0.444 0.000 2.752 63 I HA 0.619 4.789 4.170 0.000 0.000 0.295 63 I C -1.589 174.888 176.117 0.601 0.000 1.219 63 I CA -0.710 60.868 61.300 0.463 0.000 1.030 63 I CB 1.956 40.083 38.000 0.212 0.000 1.259 63 I HN 0.897 nan 8.210 nan 0.000 0.423 64 R N 4.853 125.609 120.500 0.427 0.000 2.734 64 R HA 0.652 4.992 4.340 0.000 0.000 0.271 64 R C -3.207 173.146 176.300 0.088 0.000 1.021 64 R CA -1.818 54.420 56.100 0.231 0.000 0.893 64 R CB 1.166 31.527 30.300 0.101 0.000 1.244 64 R HN 0.155 nan 8.270 nan 0.000 0.464 65 P HA 0.029 nan 4.420 nan 0.000 0.267 65 P C -0.468 176.711 177.300 -0.201 0.000 1.200 65 P CA 0.138 63.007 63.100 -0.385 0.000 0.772 65 P CB 0.656 31.828 31.700 -0.880 0.000 0.855 66 A N 2.071 124.772 122.820 -0.200 0.000 2.466 66 A HA 0.425 4.745 4.320 0.000 0.000 0.238 66 A C 0.745 178.299 177.584 -0.050 0.000 1.074 66 A CA -0.011 51.972 52.037 -0.090 0.000 0.774 66 A CB -0.732 18.222 19.000 -0.076 0.000 1.015 66 A HN 0.601 nan 8.150 nan 0.000 0.498 67 E N -0.456 119.728 120.200 -0.027 0.000 2.414 67 E HA 0.468 4.818 4.350 0.000 0.000 0.263 67 E C 1.019 177.622 176.600 0.004 0.000 1.000 67 E CA 1.103 57.502 56.400 -0.003 0.000 0.914 67 E CB -0.692 29.000 29.700 -0.013 0.000 0.948 67 E HN 2.381 nan 8.360 nan 0.000 0.444 68 Q N -0.163 119.650 119.800 0.021 0.000 2.460 68 Q HA -0.215 4.125 4.340 0.000 0.000 0.248 68 Q C 0.465 176.476 176.000 0.018 0.000 0.847 68 Q CA 2.250 58.062 55.803 0.015 0.000 1.214 68 Q CB -2.670 26.070 28.738 0.003 0.000 1.523 68 Q HN 1.439 nan 8.270 nan 0.000 0.602 69 E N -0.276 119.945 120.200 0.035 0.000 2.360 69 E HA 0.580 4.930 4.350 0.000 0.000 0.269 69 E C 0.300 176.973 176.600 0.122 0.000 1.022 69 E CA 0.716 57.139 56.400 0.038 0.000 0.887 69 E CB 0.725 30.400 29.700 -0.042 0.000 0.990 69 E HN 0.989 nan 8.360 nan 0.000 0.426 70 R N 3.641 124.178 120.500 0.062 0.000 2.196 70 R HA 0.483 4.823 4.340 0.000 0.000 0.340 70 R C -0.806 175.548 176.300 0.089 0.000 1.043 70 R CA 0.300 56.421 56.100 0.035 0.000 0.883 70 R CB -0.495 29.807 30.300 0.004 0.000 1.078 70 R HN 0.912 nan 8.270 nan 0.000 0.462 71 H N -1.668 117.386 119.070 -0.028 0.000 2.981 71 H HA 0.666 5.222 4.556 0.000 0.000 0.327 71 H C 0.324 175.659 175.328 0.011 0.000 1.342 71 H CA -0.276 55.760 56.048 -0.021 0.000 1.123 71 H CB 1.622 31.355 29.762 -0.048 0.000 1.851 71 H HN 0.507 nan 8.280 nan 0.000 0.531 72 G N 0.733 109.573 108.800 0.067 0.000 4.250 72 G HA2 0.333 4.293 3.960 0.000 0.000 0.295 72 G HA3 0.333 4.293 3.960 0.000 0.000 0.295 72 G C -1.091 173.917 174.900 0.180 0.000 1.081 72 G CA -0.221 44.899 45.100 0.034 0.000 0.854 72 G HN 0.353 nan 8.290 nan 0.000 0.524 73 L N 1.460 122.935 121.223 0.421 0.000 2.305 73 L HA 0.549 4.889 4.340 0.000 0.000 0.281 73 L C -0.213 176.951 176.870 0.490 0.000 1.085 73 L CA -0.472 54.635 54.840 0.444 0.000 0.813 73 L CB 1.812 44.100 42.059 0.382 0.000 1.157 73 L HN -0.083 nan 8.230 nan 0.000 0.436 74 V N 5.195 125.352 119.914 0.405 0.000 2.483 74 V HA 0.355 4.475 4.120 0.000 0.000 0.297 74 V C -0.337 175.832 176.094 0.125 0.000 1.027 74 V CA -0.884 61.572 62.300 0.260 0.000 0.855 74 V CB 1.849 33.759 31.823 0.144 0.000 0.995 74 V HN 0.514 nan 8.190 nan 0.000 0.424 75 L N 6.961 128.103 121.223 -0.135 0.000 2.331 75 L HA 0.562 4.902 4.340 0.000 0.000 0.278 75 L C -0.350 176.349 176.870 -0.285 0.000 1.106 75 L CA 0.548 55.038 54.840 -0.584 0.000 0.824 75 L CB 1.272 42.780 42.059 -0.919 0.000 1.142 75 L HN 0.470 nan 8.230 nan 0.000 0.443 76 V N 4.590 124.349 119.914 -0.257 0.000 2.407 76 V HA 0.443 4.563 4.120 0.000 0.000 0.291 76 V C -0.602 175.417 176.094 -0.124 0.000 1.018 76 V CA -0.727 61.496 62.300 -0.128 0.000 0.842 76 V CB 1.387 33.181 31.823 -0.048 0.000 0.996 76 V HN 0.734 nan 8.190 nan 0.000 0.426 77 D N 2.887 123.229 120.400 -0.096 0.000 2.228 77 D HA 0.453 5.093 4.640 0.000 0.000 0.247 77 D C 0.007 176.301 176.300 -0.010 0.000 0.995 77 D CA 0.067 54.030 54.000 -0.062 0.000 0.903 77 D CB 1.653 42.400 40.800 -0.089 0.000 1.205 77 D HN 0.686 nan 8.370 nan 0.000 0.459 78 D N 0.987 121.399 120.400 0.019 0.000 2.737 78 D HA -0.162 4.478 4.640 0.000 0.000 0.243 78 D C -1.187 175.153 176.300 0.067 0.000 1.109 78 D CA 0.501 54.524 54.000 0.038 0.000 0.702 78 D CB -1.168 39.646 40.800 0.024 0.000 1.068 78 D HN 0.313 nan 8.370 nan 0.000 0.432 79 L N 0.402 121.685 121.223 0.100 0.000 2.334 79 L HA 0.553 4.893 4.340 0.000 0.000 0.275 79 L C 1.199 178.205 176.870 0.226 0.000 1.036 79 L CA -0.660 54.259 54.840 0.130 0.000 0.807 79 L CB 1.716 43.826 42.059 0.086 0.000 1.231 79 L HN 0.230 nan 8.230 nan 0.000 0.438 80 S N -0.327 115.498 115.700 0.209 0.000 2.693 80 S HA 0.184 4.654 4.470 0.000 0.000 0.276 80 S C 0.860 175.553 174.600 0.155 0.000 1.192 80 S CA -0.374 57.989 58.200 0.272 0.000 0.994 80 S CB 1.271 64.653 63.200 0.302 0.000 1.012 80 S HN 0.788 nan 8.310 nan 0.000 0.550 81 E N 0.431 120.656 120.200 0.043 0.000 2.110 81 E HA -0.184 4.166 4.350 0.000 0.000 0.193 81 E C 1.215 177.619 176.600 -0.327 0.000 0.988 81 E CA 1.250 57.454 56.400 -0.328 0.000 0.804 81 E CB -0.724 28.715 29.700 -0.434 0.000 0.745 81 E HN 0.693 nan 8.360 nan 0.000 0.458 82 F N 2.191 122.136 119.950 -0.009 0.000 2.186 82 F HA -0.083 4.444 4.527 0.000 0.000 0.299 82 F C 2.018 177.808 175.800 -0.017 0.000 1.090 82 F CA 1.233 59.228 58.000 -0.007 0.000 1.307 82 F CB -0.340 38.671 39.000 0.019 0.000 1.019 82 F HN -0.061 nan 8.300 nan 0.000 0.489 83 D N 0.591 121.090 120.400 0.164 0.000 2.123 83 D HA -0.155 4.486 4.640 0.000 0.000 0.196 83 D C 2.409 178.643 176.300 -0.110 0.000 0.992 83 D CA 1.217 55.253 54.000 0.059 0.000 0.833 83 D CB -0.560 40.279 40.800 0.064 0.000 0.954 83 D HN 0.252 nan 8.370 nan 0.000 0.455 84 L N 0.877 122.015 121.223 -0.141 0.000 2.083 84 L HA -0.161 4.179 4.340 0.000 0.000 0.209 84 L C 2.029 178.802 176.870 -0.163 0.000 1.083 84 L CA 0.938 55.654 54.840 -0.207 0.000 0.752 84 L CB -0.284 41.615 42.059 -0.266 0.000 0.899 84 L HN -0.092 nan 8.230 nan 0.000 0.433 85 D N 0.147 120.479 120.400 -0.113 0.000 2.104 85 D HA -0.198 4.442 4.640 0.000 0.000 0.194 85 D C 1.760 178.046 176.300 -0.023 0.000 0.994 85 D CA 1.409 55.373 54.000 -0.059 0.000 0.830 85 D CB -0.245 40.548 40.800 -0.012 0.000 0.959 85 D HN 0.306 nan 8.370 nan 0.000 0.452 86 D N 0.082 120.484 120.400 0.004 0.000 2.097 86 D HA -0.096 4.544 4.640 0.000 0.000 0.195 86 D C 2.282 178.585 176.300 0.006 0.000 0.989 86 D CA 0.635 54.669 54.000 0.058 0.000 0.827 86 D CB -0.291 40.607 40.800 0.163 0.000 0.966 86 D HN 0.236 nan 8.370 nan 0.000 0.456 87 M N 0.413 119.878 119.600 -0.225 0.000 2.073 87 M HA -0.204 4.276 4.480 0.000 0.000 0.258 87 M C 2.111 178.351 176.300 -0.100 0.000 1.070 87 M CA 1.580 56.679 55.300 -0.334 0.000 1.103 87 M CB -0.257 32.019 32.600 -0.540 0.000 1.321 87 M HN -0.074 nan 8.290 nan 0.000 0.405 88 K N 0.216 120.564 120.400 -0.088 0.000 2.063 88 K HA -0.105 4.215 4.320 0.000 0.000 0.208 88 K C 1.936 178.533 176.600 -0.005 0.000 1.048 88 K CA 1.528 57.791 56.287 -0.041 0.000 0.928 88 K CB -0.309 32.162 32.500 -0.049 0.000 0.713 88 K HN 0.328 nan 8.250 nan 0.000 0.442 89 A N 1.064 123.888 122.820 0.007 0.000 2.209 89 A HA -0.099 4.222 4.320 0.000 0.000 0.212 89 A C 1.139 178.750 177.584 0.045 0.000 1.158 89 A CA 1.007 53.059 52.037 0.026 0.000 0.742 89 A CB -0.096 18.923 19.000 0.031 0.000 0.790 89 A HN 0.282 nan 8.150 nan 0.000 0.472 90 E N -1.581 118.657 120.200 0.063 0.000 2.548 90 E HA 0.322 4.672 4.350 0.000 0.000 0.206 90 E C 0.869 177.516 176.600 0.079 0.000 1.005 90 E CA 0.166 56.619 56.400 0.089 0.000 0.951 90 E CB 0.297 30.095 29.700 0.162 0.000 1.035 90 E HN 0.603 nan 8.360 nan 0.000 0.470 91 G N 2.295 111.127 108.800 0.053 0.000 2.143 91 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 91 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 91 G C 0.525 175.457 174.900 0.054 0.000 0.991 91 G CA 0.021 45.148 45.100 0.046 0.000 0.689 91 G HN 0.098 nan 8.290 nan 0.000 0.522 92 R N 0.770 121.303 120.500 0.056 0.000 3.534 92 R HA 0.429 4.769 4.340 0.000 0.000 0.312 92 R C 0.175 176.473 176.300 -0.004 0.000 1.419 92 R CA -0.310 55.819 56.100 0.048 0.000 1.262 92 R CB 0.143 30.496 30.300 0.089 0.000 1.437 92 R HN 0.527 nan 8.270 nan 0.000 0.627 93 E N 1.293 121.497 120.200 0.007 0.000 2.417 93 E HA 0.050 4.400 4.350 0.000 0.000 0.261 93 E C -2.200 174.408 176.600 0.013 0.000 1.000 93 E CA -1.373 55.024 56.400 -0.004 0.000 0.919 93 E CB 0.178 29.883 29.700 0.007 0.000 0.955 93 E HN 0.044 nan 8.360 nan 0.000 0.455 94 P HA -0.021 nan 4.420 nan 0.000 0.271 94 P C -0.185 177.157 177.300 0.070 0.000 1.216 94 P CA 0.091 63.217 63.100 0.043 0.000 0.776 94 P CB 1.155 32.868 31.700 0.020 0.000 0.881 95 A N 4.003 126.894 122.820 0.117 0.000 2.016 95 A HA 0.156 4.476 4.320 0.000 0.000 0.217 95 A C 0.759 178.413 177.584 0.118 0.000 1.162 95 A CA 1.242 53.346 52.037 0.113 0.000 0.662 95 A CB -0.810 18.269 19.000 0.132 0.000 0.812 95 A HN 0.620 nan 8.150 nan 0.000 0.450 96 L N -5.017 116.309 121.223 0.171 0.000 2.622 96 L HA 0.796 5.136 4.340 0.000 0.000 0.258 96 L C -1.388 175.598 176.870 0.193 0.000 0.996 96 L CA -1.134 53.804 54.840 0.164 0.000 0.858 96 L CB 2.066 44.227 42.059 0.170 0.000 1.449 96 L HN -0.221 nan 8.230 nan 0.000 0.411 97 V N 1.601 121.603 119.914 0.146 0.000 2.588 97 V HA 0.686 4.806 4.120 0.000 0.000 0.304 97 V C -0.489 175.718 176.094 0.190 0.000 1.042 97 V CA -0.573 61.812 62.300 0.142 0.000 0.877 97 V CB 2.107 33.954 31.823 0.041 0.000 0.996 97 V HN 0.587 nan 8.190 nan 0.000 0.425 98 V N 3.538 123.592 119.914 0.233 0.000 2.487 98 V HA 0.408 4.528 4.120 0.000 0.000 0.298 98 V C -0.089 176.144 176.094 0.233 0.000 1.028 98 V CA -0.636 61.798 62.300 0.223 0.000 0.860 98 V CB 1.865 33.825 31.823 0.229 0.000 0.991 98 V HN 0.968 nan 8.190 nan 0.000 0.427 99 E N 2.416 122.726 120.200 0.183 0.000 2.089 99 E HA 0.225 4.575 4.350 0.000 0.000 0.284 99 E C 1.020 177.602 176.600 -0.031 0.000 1.023 99 E CA 0.087 56.477 56.400 -0.016 0.000 0.819 99 E CB 1.212 30.881 29.700 -0.052 0.000 1.076 99 E HN 0.893 nan 8.360 nan 0.000 0.396 100 T N 0.327 114.839 114.554 -0.070 0.000 3.009 100 T HA 0.037 4.387 4.350 0.000 0.000 0.258 100 T C 0.699 175.368 174.700 -0.053 0.000 1.063 100 T CA 0.513 62.596 62.100 -0.027 0.000 1.139 100 T CB 0.055 68.921 68.868 -0.003 0.000 0.890 100 T HN 0.327 nan 8.240 nan 0.000 0.471 101 S N 0.041 115.679 115.700 -0.104 0.000 2.625 101 S HA 0.600 5.070 4.470 0.000 0.000 0.271 101 S C -3.478 171.033 174.600 -0.148 0.000 1.161 101 S CA -1.706 56.440 58.200 -0.090 0.000 0.820 101 S CB 1.160 64.321 63.200 -0.065 0.000 1.137 101 S HN -0.049 nan 8.310 nan 0.000 0.470 102 P HA 0.145 nan 4.420 nan 0.000 0.260 102 P C -0.223 176.989 177.300 -0.146 0.000 1.185 102 P CA 0.578 63.615 63.100 -0.106 0.000 0.763 102 P CB 0.011 31.687 31.700 -0.040 0.000 0.776 103 K N -0.375 119.890 120.400 -0.225 0.000 3.500 103 K HA -0.152 4.168 4.320 0.000 0.000 0.313 103 K C -0.323 176.108 176.600 -0.281 0.000 1.338 103 K CA 0.834 57.023 56.287 -0.164 0.000 0.963 103 K CB -1.898 30.606 32.500 0.008 0.000 1.267 103 K HN 0.544 nan 8.250 nan 0.000 0.448 104 N N 0.395 118.790 118.700 -0.507 0.000 2.407 104 N HA 0.418 5.158 4.740 0.000 0.000 0.277 104 N C -0.869 174.341 175.510 -0.499 0.000 0.995 104 N CA -0.252 52.601 53.050 -0.328 0.000 0.903 104 N CB 0.916 39.314 38.487 -0.148 0.000 1.218 104 N HN 0.012 nan 8.380 nan 0.000 0.487 105 Y N 0.048 120.357 120.300 0.016 0.000 2.536 105 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 105 Y C 0.265 176.165 175.900 0.000 0.000 1.000 105 Y CA -0.842 57.264 58.100 0.011 0.000 1.051 105 Y CB 1.937 40.395 38.460 -0.003 0.000 1.259 105 Y HN 0.195 nan 8.280 nan 0.000 0.468 106 Q N 1.133 121.036 119.800 0.172 0.000 2.342 106 Q HA 0.849 5.190 4.340 0.000 0.000 0.267 106 Q C -1.274 174.755 176.000 0.048 0.000 1.038 106 Q CA -1.210 54.625 55.803 0.053 0.000 0.832 106 Q CB 2.611 31.358 28.738 0.015 0.000 1.323 106 Q HN 0.767 nan 8.270 nan 0.000 0.448 107 A N 1.751 124.541 122.820 -0.049 0.000 2.386 107 A HA 0.676 4.996 4.320 0.000 0.000 0.311 107 A C -1.934 175.600 177.584 -0.084 0.000 1.068 107 A CA -0.546 51.488 52.037 -0.005 0.000 0.743 107 A CB 0.780 19.771 19.000 -0.015 0.000 1.258 107 A HN 0.712 nan 8.150 nan 0.000 0.429 108 W N 1.827 123.171 121.300 0.074 0.000 2.349 108 W HA 0.539 5.199 4.660 0.000 0.000 0.309 108 W C -0.539 176.020 176.519 0.067 0.000 1.083 108 W CA -0.400 56.996 57.345 0.085 0.000 1.224 108 W CB 1.911 31.431 29.460 0.100 0.000 1.256 108 W HN 0.423 nan 8.180 nan 0.000 0.461 109 V N 4.084 124.153 119.914 0.259 0.000 2.398 109 V HA 0.264 4.385 4.120 0.000 0.000 0.286 109 V C 0.057 176.266 176.094 0.193 0.000 1.026 109 V CA -1.512 60.893 62.300 0.175 0.000 0.868 109 V CB 1.290 33.180 31.823 0.111 0.000 0.982 109 V HN 0.388 nan 8.190 nan 0.000 0.443 110 K N 3.616 124.110 120.400 0.156 0.000 2.267 110 K HA 0.352 4.673 4.320 0.000 0.000 0.282 110 K C 0.690 177.348 176.600 0.098 0.000 1.078 110 K CA -0.354 56.014 56.287 0.135 0.000 0.903 110 K CB 1.353 33.919 32.500 0.110 0.000 1.111 110 K HN 0.634 nan 8.250 nan 0.000 0.475 111 V N 1.022 120.990 119.914 0.090 0.000 3.471 111 V HA 0.438 4.558 4.120 0.000 0.000 0.258 111 V C 0.354 176.475 176.094 0.046 0.000 1.192 111 V CA 0.573 62.911 62.300 0.064 0.000 1.116 111 V CB -0.199 31.659 31.823 0.058 0.000 0.792 111 V HN 0.671 nan 8.190 nan 0.000 0.459 112 A N -0.436 122.411 122.820 0.045 0.000 2.566 112 A HA 0.560 4.880 4.320 0.000 0.000 0.290 112 A C -0.099 177.505 177.584 0.032 0.000 1.071 112 A CA 0.207 52.261 52.037 0.029 0.000 0.658 112 A CB 0.514 19.521 19.000 0.013 0.000 1.285 112 A HN -0.000 nan 8.150 nan 0.000 0.427 113 D N 0.228 120.642 120.400 0.024 0.000 2.178 113 D HA 0.289 4.929 4.640 0.000 0.000 0.202 113 D C 0.784 177.095 176.300 0.018 0.000 0.974 113 D CA 2.243 56.258 54.000 0.025 0.000 0.841 113 D CB 0.145 40.955 40.800 0.018 0.000 0.953 113 D HN 0.991 nan 8.370 nan 0.000 0.478 114 A N -0.392 122.427 122.820 -0.002 0.000 2.488 114 A HA 0.722 5.042 4.320 0.000 0.000 0.295 114 A C -1.446 176.109 177.584 -0.048 0.000 1.045 114 A CA -0.291 51.728 52.037 -0.030 0.000 0.703 114 A CB 1.875 20.862 19.000 -0.022 0.000 1.271 114 A HN 0.058 nan 8.150 nan 0.000 0.400 115 A N 1.345 124.107 122.820 -0.096 0.000 2.455 115 A HA 0.826 5.146 4.320 0.000 0.000 0.300 115 A C 0.314 177.825 177.584 -0.121 0.000 1.040 115 A CA 0.020 52.006 52.037 -0.085 0.000 0.697 115 A CB 1.117 20.080 19.000 -0.061 0.000 1.265 115 A HN 2.175 nan 8.150 nan 0.000 0.407 116 G N 0.340 109.093 108.800 -0.077 0.000 2.699 116 G HA2 0.411 4.371 3.960 0.000 0.000 0.246 116 G HA3 0.411 4.371 3.960 0.000 0.000 0.246 116 G C 1.149 176.007 174.900 -0.071 0.000 1.219 116 G CA 0.209 45.267 45.100 -0.071 0.000 0.866 116 G HN 1.509 nan 8.290 nan 0.000 0.572 117 G N -0.781 107.987 108.800 -0.052 0.000 2.469 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 117 G C 1.409 176.299 174.900 -0.016 0.000 1.150 117 G CA 1.336 46.418 45.100 -0.029 0.000 0.763 117 G HN 0.771 nan 8.290 nan 0.000 0.561 118 E N 0.175 120.365 120.200 -0.016 0.000 2.049 118 E HA -0.165 4.185 4.350 0.000 0.000 0.198 118 E C 2.473 179.068 176.600 -0.009 0.000 1.007 118 E CA 1.152 57.545 56.400 -0.010 0.000 0.809 118 E CB -0.318 29.375 29.700 -0.011 0.000 0.749 118 E HN 0.461 nan 8.360 nan 0.000 0.450 119 L N 0.089 121.304 121.223 -0.015 0.000 2.056 119 L HA -0.110 4.231 4.340 0.000 0.000 0.207 119 L C 2.949 179.817 176.870 -0.004 0.000 1.078 119 L CA 1.144 55.978 54.840 -0.010 0.000 0.749 119 L CB -0.341 41.709 42.059 -0.014 0.000 0.901 119 L HN 0.096 nan 8.230 nan 0.000 0.433 120 R N -0.140 120.354 120.500 -0.011 0.000 2.081 120 R HA -0.109 4.231 4.340 0.000 0.000 0.235 120 R C 2.357 178.672 176.300 0.026 0.000 1.131 120 R CA 1.298 57.404 56.100 0.009 0.000 0.960 120 R CB -0.677 29.621 30.300 -0.004 0.000 0.856 120 R HN 0.441 nan 8.270 nan 0.000 0.436 121 G N 0.484 109.294 108.800 0.017 0.000 2.402 121 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 121 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 121 G C 1.362 176.268 174.900 0.010 0.000 1.162 121 G CA 0.524 45.635 45.100 0.018 0.000 0.777 121 G HN 0.244 nan 8.290 nan 0.000 0.539 122 Q N 0.355 120.158 119.800 0.007 0.000 2.084 122 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 122 Q C 2.392 178.397 176.000 0.007 0.000 0.978 122 Q CA 1.293 57.098 55.803 0.003 0.000 0.844 122 Q CB -0.352 28.387 28.738 0.001 0.000 0.898 122 Q HN 0.562 nan 8.270 nan 0.000 0.426 123 I N 0.078 120.657 120.570 0.015 0.000 2.252 123 I HA -0.237 3.933 4.170 0.000 0.000 0.245 123 I C 2.251 178.385 176.117 0.029 0.000 1.102 123 I CA 0.845 62.160 61.300 0.025 0.000 1.385 123 I CB -0.533 37.489 38.000 0.035 0.000 1.064 123 I HN 0.296 nan 8.210 nan 0.000 0.414 124 A N 1.097 123.933 122.820 0.026 0.000 1.883 124 A HA -0.238 4.082 4.320 0.000 0.000 0.217 124 A C 2.414 179.999 177.584 0.000 0.000 1.186 124 A CA 1.715 53.760 52.037 0.014 0.000 0.624 124 A CB -0.616 18.389 19.000 0.009 0.000 0.822 124 A HN 0.331 nan 8.150 nan 0.000 0.444 125 R N -1.240 119.258 120.500 -0.004 0.000 2.092 125 R HA -0.075 4.265 4.340 0.000 0.000 0.231 125 R C 2.285 178.578 176.300 -0.011 0.000 1.119 125 R CA 1.707 57.799 56.100 -0.012 0.000 0.970 125 R CB -0.728 29.565 30.300 -0.012 0.000 0.864 125 R HN 0.533 nan 8.270 nan 0.000 0.440 126 T N 1.662 116.213 114.554 -0.005 0.000 2.708 126 T HA -0.068 4.282 4.350 0.000 0.000 0.266 126 T C 1.889 176.579 174.700 -0.016 0.000 1.037 126 T CA 1.037 63.128 62.100 -0.015 0.000 1.146 126 T CB -0.101 68.763 68.868 -0.007 0.000 0.865 126 T HN 0.122 nan 8.240 nan 0.000 0.435 127 L N 0.633 121.873 121.223 0.030 0.000 2.093 127 L HA -0.013 4.327 4.340 0.000 0.000 0.208 127 L C 3.019 179.954 176.870 0.109 0.000 1.085 127 L CA 1.005 55.907 54.840 0.103 0.000 0.755 127 L CB -0.628 41.522 42.059 0.152 0.000 0.904 127 L HN 0.232 nan 8.230 nan 0.000 0.435 128 A N -0.871 121.978 122.820 0.047 0.000 1.933 128 A HA -0.229 4.091 4.320 0.000 0.000 0.218 128 A C 2.552 180.140 177.584 0.007 0.000 1.175 128 A CA 2.077 54.133 52.037 0.032 0.000 0.628 128 A CB -0.626 18.369 19.000 -0.009 0.000 0.814 128 A HN 0.356 nan 8.150 nan 0.000 0.444 129 S N -0.680 115.004 115.700 -0.027 0.000 2.355 129 S HA -0.176 4.294 4.470 0.000 0.000 0.222 129 S C 1.912 176.439 174.600 -0.120 0.000 1.031 129 S CA 1.541 59.707 58.200 -0.057 0.000 0.993 129 S CB -0.373 62.794 63.200 -0.055 0.000 0.859 129 S HN 0.641 nan 8.310 nan 0.000 0.453 130 E N -0.774 119.297 120.200 -0.216 0.000 2.097 130 E HA -0.164 4.187 4.350 0.000 0.000 0.196 130 E C 0.667 176.872 176.600 -0.658 0.000 1.000 130 E CA 1.444 57.540 56.400 -0.507 0.000 0.804 130 E CB -0.113 29.127 29.700 -0.767 0.000 0.740 130 E HN 0.704 nan 8.360 nan 0.000 0.454 131 Y N -0.328 119.974 120.300 0.004 0.000 2.636 131 Y HA 0.145 4.695 4.550 0.000 0.000 0.260 131 Y C -0.050 175.857 175.900 0.011 0.000 1.177 131 Y CA -0.437 57.670 58.100 0.012 0.000 1.209 131 Y CB 0.375 38.844 38.460 0.015 0.000 1.166 131 Y HN -0.119 nan 8.280 nan 0.000 0.531 132 D N 0.805 121.239 120.400 0.057 0.000 2.692 132 D HA -0.201 4.439 4.640 0.000 0.000 0.233 132 D C 0.345 176.681 176.300 0.060 0.000 1.172 132 D CA 0.689 54.714 54.000 0.041 0.000 0.636 132 D CB -0.682 40.138 40.800 0.033 0.000 1.028 132 D HN 0.431 nan 8.370 nan 0.000 0.419 133 A N 0.293 123.153 122.820 0.066 0.000 2.301 133 A HA 0.424 4.744 4.320 0.000 0.000 0.287 133 A C 0.341 177.931 177.584 0.010 0.000 1.274 133 A CA -0.143 51.923 52.037 0.049 0.000 0.865 133 A CB 0.393 19.428 19.000 0.058 0.000 1.324 133 A HN 0.251 nan 8.150 nan 0.000 0.508 134 D N 0.167 120.560 120.400 -0.012 0.000 2.346 134 D HA 0.197 4.837 4.640 0.000 0.000 0.260 134 D C -1.396 174.866 176.300 -0.064 0.000 1.252 134 D CA -1.571 52.408 54.000 -0.036 0.000 0.895 134 D CB 0.967 41.738 40.800 -0.047 0.000 1.097 134 D HN 0.134 nan 8.370 nan 0.000 0.489 135 P HA -0.071 nan 4.420 nan 0.000 0.221 135 P C 0.942 178.196 177.300 -0.077 0.000 1.150 135 P CA 0.489 63.557 63.100 -0.054 0.000 0.800 135 P CB 0.243 31.924 31.700 -0.032 0.000 0.787 136 A N 0.079 122.851 122.820 -0.079 0.000 2.067 136 A HA -0.042 4.278 4.320 0.000 0.000 0.219 136 A C 2.249 179.715 177.584 -0.198 0.000 1.158 136 A CA 1.402 53.390 52.037 -0.081 0.000 0.661 136 A CB -1.147 17.831 19.000 -0.036 0.000 0.801 136 A HN 0.176 nan 8.150 nan 0.000 0.452 137 S N -0.514 114.981 115.700 -0.341 0.000 2.558 137 S HA 0.338 4.808 4.470 0.000 0.000 0.217 137 S C 0.949 175.235 174.600 -0.523 0.000 0.975 137 S CA 0.335 58.048 58.200 -0.810 0.000 0.912 137 S CB -0.014 62.848 63.200 -0.562 0.000 0.776 137 S HN 0.651 nan 8.310 nan 0.000 0.526 138 A N 2.845 125.522 122.820 -0.240 0.000 2.666 138 A HA 0.513 4.834 4.320 0.000 0.000 0.312 138 A C -0.135 177.414 177.584 -0.059 0.000 1.471 138 A CA -0.598 51.367 52.037 -0.119 0.000 1.134 138 A CB -0.498 18.459 19.000 -0.072 0.000 1.129 138 A HN 0.513 nan 8.150 nan 0.000 0.539 139 D N -0.984 119.404 120.400 -0.020 0.000 2.622 139 D HA 0.302 4.942 4.640 0.000 0.000 0.255 139 D C 0.620 176.961 176.300 0.068 0.000 1.246 139 D CA 0.028 54.047 54.000 0.032 0.000 0.795 139 D CB 0.360 41.190 40.800 0.050 0.000 1.369 139 D HN 0.125 nan 8.370 nan 0.000 0.425 140 S N -0.191 115.547 115.700 0.065 0.000 2.555 140 S HA -0.033 4.437 4.470 0.000 0.000 0.230 140 S C 0.955 175.626 174.600 0.118 0.000 0.978 140 S CA 0.154 58.408 58.200 0.090 0.000 0.934 140 S CB -0.259 62.974 63.200 0.055 0.000 0.766 140 S HN 0.476 nan 8.310 nan 0.000 0.533 141 R N 0.495 121.045 120.500 0.084 0.000 2.659 141 R HA 0.305 4.645 4.340 0.000 0.000 0.418 141 R C -0.827 175.459 176.300 -0.022 0.000 1.076 141 R CA -0.244 55.870 56.100 0.025 0.000 1.093 141 R CB -0.334 29.950 30.300 -0.027 0.000 1.400 141 R HN 0.539 nan 8.270 nan 0.000 0.583 142 H N -0.346 118.715 119.070 -0.016 0.000 2.582 142 H HA 0.155 4.712 4.556 0.000 0.000 0.345 142 H C -0.594 174.760 175.328 0.042 0.000 1.104 142 H CA 0.089 56.125 56.048 -0.020 0.000 1.390 142 H CB 0.491 30.242 29.762 -0.018 0.000 1.461 142 H HN -0.094 nan 8.280 nan 0.000 0.551 143 Y N 2.445 122.581 120.300 -0.272 0.000 2.359 143 Y HA 0.275 4.825 4.550 0.000 0.000 0.330 143 Y C 1.092 177.111 175.900 0.198 0.000 1.143 143 Y CA 0.684 58.784 58.100 0.000 0.000 1.318 143 Y CB 1.062 39.407 38.460 -0.191 0.000 1.234 143 Y HN 0.780 nan 8.280 nan 0.000 0.522 144 G N 3.524 112.695 108.800 0.620 0.000 2.552 144 G HA2 0.487 4.447 3.960 0.000 0.000 0.318 144 G HA3 0.487 4.447 3.960 0.000 0.000 0.318 144 G C -0.684 174.531 174.900 0.525 0.000 1.240 144 G CA -1.037 44.375 45.100 0.519 0.000 1.002 144 G HN 0.365 nan 8.290 nan 0.000 0.493 145 R N -0.654 120.057 120.500 0.351 0.000 2.441 145 R HA 0.286 4.626 4.340 0.000 0.000 0.284 145 R C -0.670 175.752 176.300 0.203 0.000 1.070 145 R CA -0.749 55.448 56.100 0.161 0.000 1.047 145 R CB 1.453 31.793 30.300 0.068 0.000 1.016 145 R HN 0.311 nan 8.270 nan 0.000 0.477 146 L N 1.986 123.280 121.223 0.118 0.000 2.276 146 L HA 0.377 4.717 4.340 0.000 0.000 0.286 146 L C -0.063 176.966 176.870 0.265 0.000 1.061 146 L CA -0.099 54.852 54.840 0.184 0.000 0.807 146 L CB 1.203 43.359 42.059 0.161 0.000 1.177 146 L HN 0.775 nan 8.230 nan 0.000 0.429 147 A N 3.591 126.533 122.820 0.203 0.000 2.425 147 A HA 0.517 4.837 4.320 0.000 0.000 0.242 147 A C 1.179 178.819 177.584 0.093 0.000 1.077 147 A CA 0.400 52.530 52.037 0.156 0.000 0.781 147 A CB -0.167 18.893 19.000 0.099 0.000 1.020 147 A HN 1.818 nan 8.150 nan 0.000 0.494 148 G N -0.866 107.948 108.800 0.024 0.000 2.163 148 G HA2 -0.118 3.842 3.960 0.000 0.000 0.213 148 G HA3 -0.118 3.842 3.960 0.000 0.000 0.213 148 G C -0.211 174.472 174.900 -0.362 0.000 0.991 148 G CA 0.166 45.130 45.100 -0.227 0.000 0.653 148 G HN 0.769 nan 8.290 nan 0.000 0.518 149 F N 0.926 121.015 119.950 0.233 0.000 2.603 149 F HA 0.676 5.203 4.527 0.000 0.000 0.317 149 F C 0.837 176.468 175.800 -0.282 0.000 1.066 149 F CA -0.264 57.736 58.000 0.000 0.000 0.941 149 F CB 1.622 40.562 39.000 -0.100 0.000 1.291 149 F HN 0.156 nan 8.300 nan 0.000 0.472 150 T N -0.938 113.316 114.554 -0.500 0.000 2.907 150 T HA 0.175 4.525 4.350 0.000 0.000 0.298 150 T C -0.147 174.359 174.700 -0.323 0.000 1.017 150 T CA -0.790 60.899 62.100 -0.684 0.000 1.118 150 T CB 0.753 69.124 68.868 -0.829 0.000 0.948 150 T HN 0.486 nan 8.240 nan 0.000 0.531 151 N N 1.656 120.197 118.700 -0.264 0.000 2.402 151 N HA 0.089 4.829 4.740 0.000 0.000 0.252 151 N C 0.762 176.168 175.510 -0.173 0.000 1.118 151 N CA -0.489 52.453 53.050 -0.181 0.000 0.945 151 N CB 0.538 38.952 38.487 -0.121 0.000 1.147 151 N HN 0.470 nan 8.380 nan 0.000 0.495 152 R N 2.353 122.757 120.500 -0.160 0.000 2.300 152 R HA 0.103 4.443 4.340 0.000 0.000 0.199 152 R C 0.643 176.892 176.300 -0.085 0.000 0.920 152 R CA 0.031 56.052 56.100 -0.132 0.000 1.046 152 R CB 0.182 30.399 30.300 -0.138 0.000 0.984 152 R HN 0.541 nan 8.270 nan 0.000 0.493 156 H N -0.434 118.627 119.070 -0.016 0.000 2.615 156 H HA 0.943 5.499 4.556 0.000 0.000 0.346 156 H C 0.879 176.206 175.328 -0.003 0.000 1.200 156 H CA 0.018 56.062 56.048 -0.006 0.000 1.264 156 H CB 1.196 30.958 29.762 0.001 0.000 1.699 156 H HN 1.773 nan 8.280 nan 0.000 0.567 157 T N 1.310 115.865 114.554 0.001 0.000 2.769 157 T HA 0.664 5.014 4.350 0.000 0.000 0.293 157 T C 1.253 175.956 174.700 0.005 0.000 0.931 157 T CA 1.229 63.330 62.100 0.002 0.000 1.139 157 T CB -1.802 67.067 68.868 0.003 0.000 0.881 157 T HN 2.316 nan 8.240 nan 0.000 0.532 163 Q N 3.405 123.170 119.800 -0.060 0.000 2.296 163 Q HA 0.498 4.838 4.340 0.000 0.000 0.262 163 Q C -2.546 173.360 176.000 -0.156 0.000 0.981 163 Q CA -2.307 53.425 55.803 -0.119 0.000 0.905 163 Q CB 1.241 29.873 28.738 -0.177 0.000 1.186 163 Q HN 0.559 nan 8.270 nan 0.000 0.399 164 P HA 0.054 nan 4.420 nan 0.000 0.274 164 P C -1.120 176.098 177.300 -0.137 0.000 1.231 164 P CA -0.209 62.860 63.100 -0.052 0.000 0.790 164 P CB 0.490 32.174 31.700 -0.025 0.000 0.951 165 W N 0.960 122.242 121.300 -0.030 0.000 2.365 165 W HA 0.311 4.972 4.660 0.000 0.000 0.316 165 W C -0.187 176.317 176.519 -0.026 0.000 1.164 165 W CA -0.368 56.960 57.345 -0.028 0.000 1.204 165 W CB 0.934 30.372 29.460 -0.037 0.000 1.213 165 W HN 0.035 nan 8.180 nan 0.000 0.539 166 V N 5.854 125.894 119.914 0.210 0.000 2.427 166 V HA 0.205 4.325 4.120 0.000 0.000 0.268 166 V C 0.114 176.309 176.094 0.168 0.000 1.046 166 V CA -0.476 61.910 62.300 0.143 0.000 0.970 166 V CB -0.311 31.577 31.823 0.108 0.000 1.001 166 V HN 0.311 nan 8.190 nan 0.000 0.476 167 L N 5.436 126.734 121.223 0.126 0.000 2.346 167 L HA 0.539 4.879 4.340 0.000 0.000 0.276 167 L C -0.448 176.485 176.870 0.105 0.000 1.006 167 L CA -0.871 54.030 54.840 0.101 0.000 0.817 167 L CB 1.913 44.022 42.059 0.083 0.000 1.272 167 L HN 0.440 nan 8.230 nan 0.000 0.421 168 L N 3.496 124.767 121.223 0.080 0.000 2.325 168 L HA 0.275 4.615 4.340 0.000 0.000 0.284 168 L C 1.027 177.941 176.870 0.074 0.000 1.089 168 L CA 0.390 55.281 54.840 0.085 0.000 0.836 168 L CB 0.187 42.281 42.059 0.058 0.000 1.184 168 L HN 0.503 nan 8.230 nan 0.000 0.444 169 R N 2.882 123.441 120.500 0.098 0.000 2.156 169 R HA 0.193 4.533 4.340 0.000 0.000 0.207 169 R C -0.164 176.159 176.300 0.038 0.000 1.040 169 R CA 0.607 56.753 56.100 0.077 0.000 1.013 169 R CB -0.123 30.249 30.300 0.119 0.000 0.931 169 R HN 0.850 nan 8.270 nan 0.000 0.465 170 E N -1.081 119.145 120.200 0.044 0.000 2.412 170 E HA 0.364 4.714 4.350 0.000 0.000 0.279 170 E C -0.997 175.630 176.600 0.046 0.000 0.984 170 E CA -0.794 55.622 56.400 0.028 0.000 0.788 170 E CB 1.871 31.573 29.700 0.004 0.000 1.277 170 E HN -0.089 nan 8.360 nan 0.000 0.455 171 S N 0.425 116.147 115.700 0.036 0.000 2.646 171 S HA 0.228 4.698 4.470 0.000 0.000 0.217 171 S C 0.225 174.845 174.600 0.033 0.000 0.836 171 S CA -0.726 57.500 58.200 0.042 0.000 1.094 171 S CB 0.020 63.241 63.200 0.035 0.000 1.557 171 S HN 0.532 nan 8.310 nan 0.000 0.449 172 K N 1.531 121.950 120.400 0.032 0.000 2.097 172 K HA 0.166 4.486 4.320 0.000 0.000 0.205 172 K C 1.673 178.292 176.600 0.031 0.000 1.050 172 K CA 1.113 57.415 56.287 0.026 0.000 0.938 172 K CB -0.429 32.084 32.500 0.022 0.000 0.718 172 K HN 0.902 nan 8.250 nan 0.000 0.442 173 G N 1.479 110.305 108.800 0.043 0.000 2.159 173 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 173 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 173 G C -0.211 174.716 174.900 0.045 0.000 0.977 173 G CA 0.269 45.397 45.100 0.045 0.000 0.652 173 G HN 0.234 nan 8.290 nan 0.000 0.531 174 K N 0.860 121.286 120.400 0.042 0.000 2.118 174 K HA 0.472 4.792 4.320 0.000 0.000 0.267 174 K C 0.510 177.138 176.600 0.047 0.000 0.991 174 K CA -0.299 56.011 56.287 0.038 0.000 0.916 174 K CB 0.747 33.265 32.500 0.030 0.000 1.041 174 K HN 0.100 nan 8.250 nan 0.000 0.455 175 T N 1.838 116.418 114.554 0.044 0.000 2.928 175 T HA 0.058 4.408 4.350 0.000 0.000 0.305 175 T C 0.268 174.995 174.700 0.044 0.000 1.035 175 T CA -0.314 61.815 62.100 0.048 0.000 1.145 175 T CB 0.664 69.557 68.868 0.041 0.000 0.963 175 T HN 0.636 nan 8.240 nan 0.000 0.545 176 A N 3.530 126.381 122.820 0.051 0.000 2.498 176 A HA 0.229 4.550 4.320 0.000 0.000 0.239 176 A C 1.783 179.390 177.584 0.039 0.000 1.068 176 A CA -0.291 51.773 52.037 0.045 0.000 0.766 176 A CB -0.149 18.883 19.000 0.054 0.000 1.003 176 A HN 0.921 nan 8.150 nan 0.000 0.497 177 T N 2.179 116.753 114.554 0.033 0.000 2.699 177 T HA -0.169 4.182 4.350 0.000 0.000 0.268 177 T C 1.786 176.506 174.700 0.033 0.000 1.036 177 T CA 2.186 64.304 62.100 0.030 0.000 1.147 177 T CB -0.235 68.649 68.868 0.027 0.000 0.862 177 T HN 0.936 nan 8.240 nan 0.000 0.446 178 A N 0.854 123.698 122.820 0.040 0.000 2.278 178 A HA 0.490 4.810 4.320 0.000 0.000 0.212 178 A C 2.294 179.903 177.584 0.042 0.000 1.213 178 A CA 0.822 52.884 52.037 0.042 0.000 0.840 178 A CB -0.878 18.154 19.000 0.053 0.000 0.866 178 A HN 0.469 nan 8.150 nan 0.000 0.489 179 G N 1.546 110.372 108.800 0.042 0.000 2.545 179 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 179 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 179 G C -0.230 174.689 174.900 0.032 0.000 1.218 179 G CA 1.408 46.533 45.100 0.042 0.000 0.787 179 G HN 0.473 nan 8.290 nan 0.000 0.571 180 P HA -0.089 nan 4.420 nan 0.000 0.216 180 P C 2.156 179.467 177.300 0.019 0.000 1.153 180 P CA 2.140 65.252 63.100 0.020 0.000 0.858 180 P CB -0.195 31.516 31.700 0.018 0.000 0.789 181 A N -0.950 121.883 122.820 0.021 0.000 1.933 181 A HA -0.148 4.172 4.320 0.000 0.000 0.218 181 A C 2.195 179.790 177.584 0.020 0.000 1.175 181 A CA 1.370 53.418 52.037 0.019 0.000 0.628 181 A CB -1.604 17.409 19.000 0.021 0.000 0.814 181 A HN 0.126 nan 8.150 nan 0.000 0.444 182 L N -0.656 120.582 121.223 0.026 0.000 2.093 182 L HA -0.129 4.211 4.340 0.000 0.000 0.208 182 L C 2.477 179.359 176.870 0.020 0.000 1.085 182 L CA 0.774 55.630 54.840 0.027 0.000 0.755 182 L CB -0.427 41.656 42.059 0.040 0.000 0.904 182 L HN 0.233 nan 8.230 nan 0.000 0.435 183 V N -0.490 119.435 119.914 0.018 0.000 2.343 183 V HA -0.312 3.808 4.120 0.000 0.000 0.247 183 V C 2.442 178.540 176.094 0.007 0.000 1.051 183 V CA 1.704 64.011 62.300 0.011 0.000 1.036 183 V CB -0.535 31.294 31.823 0.010 0.000 0.654 183 V HN 0.490 nan 8.190 nan 0.000 0.451 184 Q N -0.460 119.345 119.800 0.008 0.000 2.050 184 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 184 Q C 2.394 178.397 176.000 0.004 0.000 0.980 184 Q CA 2.075 57.882 55.803 0.006 0.000 0.840 184 Q CB -0.234 28.509 28.738 0.007 0.000 0.898 184 Q HN 0.703 nan 8.270 nan 0.000 0.424 185 Q N 0.228 120.031 119.800 0.006 0.000 2.050 185 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 185 Q C 2.038 178.039 176.000 0.001 0.000 0.980 185 Q CA 1.437 57.242 55.803 0.003 0.000 0.840 185 Q CB -0.177 28.563 28.738 0.004 0.000 0.898 185 Q HN 0.381 nan 8.270 nan 0.000 0.424 186 A N 0.468 123.290 122.820 0.003 0.000 1.908 186 A HA -0.142 4.178 4.320 0.000 0.000 0.218 186 A C 2.270 179.853 177.584 -0.001 0.000 1.181 186 A CA 1.748 53.786 52.037 0.001 0.000 0.627 186 A CB -1.361 17.642 19.000 0.003 0.000 0.818 186 A HN 0.621 nan 8.150 nan 0.000 0.445 187 G N -1.357 107.443 108.800 -0.000 0.000 2.418 187 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 187 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 187 G C 1.570 176.469 174.900 -0.002 0.000 1.158 187 G CA 0.924 46.023 45.100 -0.002 0.000 0.771 187 G HN 0.465 nan 8.290 nan 0.000 0.545 188 Q N 0.220 120.019 119.800 -0.001 0.000 2.084 188 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 188 Q C 2.699 178.697 176.000 -0.003 0.000 0.978 188 Q CA 1.357 57.159 55.803 -0.002 0.000 0.844 188 Q CB -0.377 28.360 28.738 -0.002 0.000 0.898 188 Q HN 0.636 nan 8.270 nan 0.000 0.426 189 Q N -0.055 119.742 119.800 -0.004 0.000 2.079 189 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 189 Q C 2.201 178.198 176.000 -0.005 0.000 0.974 189 Q CA 0.927 56.727 55.803 -0.005 0.000 0.840 189 Q CB -0.067 28.668 28.738 -0.006 0.000 0.898 189 Q HN 0.360 nan 8.270 nan 0.000 0.430 190 I N 0.737 121.304 120.570 -0.004 0.000 2.252 190 I HA -0.250 3.920 4.170 0.000 0.000 0.245 190 I C 2.034 178.149 176.117 -0.004 0.000 1.102 190 I CA 1.170 62.468 61.300 -0.004 0.000 1.385 190 I CB -0.202 37.796 38.000 -0.004 0.000 1.064 190 I HN 0.208 nan 8.210 nan 0.000 0.414 191 E N 0.278 120.476 120.200 -0.004 0.000 2.118 191 E HA -0.320 4.031 4.350 0.000 0.000 0.195 191 E C 2.085 178.683 176.600 -0.004 0.000 0.992 191 E CA 1.340 57.738 56.400 -0.003 0.000 0.804 191 E CB -0.100 29.598 29.700 -0.003 0.000 0.741 191 E HN 0.405 nan 8.360 nan 0.000 0.458 192 Q N 0.958 120.756 119.800 -0.004 0.000 2.050 192 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 192 Q C 2.016 178.013 176.000 -0.004 0.000 0.980 192 Q CA 1.943 57.743 55.803 -0.004 0.000 0.840 192 Q CB -0.343 28.392 28.738 -0.005 0.000 0.898 192 Q HN 0.224 nan 8.270 nan 0.000 0.424 193 A N 0.240 123.057 122.820 -0.005 0.000 1.908 193 A HA -0.281 4.040 4.320 0.000 0.000 0.218 193 A C 2.050 179.632 177.584 -0.004 0.000 1.181 193 A CA 1.855 53.890 52.037 -0.005 0.000 0.627 193 A CB -0.690 18.308 19.000 -0.005 0.000 0.818 193 A HN 0.616 nan 8.150 nan 0.000 0.445 194 Q N -0.955 118.843 119.800 -0.004 0.000 2.119 194 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 194 Q C 2.362 178.360 176.000 -0.003 0.000 0.972 194 Q CA 1.229 57.029 55.803 -0.003 0.000 0.847 194 Q CB -0.150 28.586 28.738 -0.003 0.000 0.903 194 Q HN 0.619 nan 8.270 nan 0.000 0.433 195 R N 0.208 120.706 120.500 -0.003 0.000 2.081 195 R HA -0.127 4.213 4.340 0.000 0.000 0.235 195 R C 2.239 178.537 176.300 -0.003 0.000 1.131 195 R CA 1.016 57.114 56.100 -0.003 0.000 0.960 195 R CB -0.044 30.254 30.300 -0.003 0.000 0.856 195 R HN 0.267 nan 8.270 nan 0.000 0.436 196 Q N 0.547 120.345 119.800 -0.004 0.000 2.119 196 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 196 Q C 1.966 177.964 176.000 -0.004 0.000 0.972 196 Q CA 1.315 57.116 55.803 -0.004 0.000 0.847 196 Q CB -0.190 28.545 28.738 -0.004 0.000 0.903 196 Q HN 0.473 nan 8.270 nan 0.000 0.433 197 Q N 0.671 120.469 119.800 -0.003 0.000 2.050 197 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 197 Q C 1.851 177.850 176.000 -0.003 0.000 0.980 197 Q CA 1.762 57.563 55.803 -0.003 0.000 0.840 197 Q CB 0.067 28.803 28.738 -0.003 0.000 0.898 197 Q HN 0.226 nan 8.270 nan 0.000 0.424 198 E N 0.820 121.019 120.200 -0.003 0.000 2.110 198 E HA -0.205 4.146 4.350 0.000 0.000 0.193 198 E C 1.823 178.421 176.600 -0.003 0.000 0.988 198 E CA 1.545 57.943 56.400 -0.003 0.000 0.804 198 E CB -0.132 29.567 29.700 -0.003 0.000 0.745 198 E HN 0.299 nan 8.360 nan 0.000 0.458 199 K N -0.090 120.308 120.400 -0.003 0.000 2.009 199 K HA -0.164 4.156 4.320 0.000 0.000 0.210 199 K C 2.077 178.675 176.600 -0.003 0.000 1.049 199 K CA 1.507 57.792 56.287 -0.003 0.000 0.929 199 K CB -0.392 32.106 32.500 -0.004 0.000 0.714 199 K HN 0.176 nan 8.250 nan 0.000 0.440 200 A N 1.828 124.646 122.820 -0.003 0.000 1.940 200 A HA -0.204 4.116 4.320 0.000 0.000 0.219 200 A C 2.213 179.795 177.584 -0.003 0.000 1.176 200 A CA 1.660 53.695 52.037 -0.003 0.000 0.631 200 A CB -0.632 18.366 19.000 -0.003 0.000 0.814 200 A HN 0.468 nan 8.150 nan 0.000 0.446 201 R N -0.424 120.074 120.500 -0.003 0.000 2.070 201 R HA -0.140 4.200 4.340 0.000 0.000 0.233 201 R C 2.391 178.690 176.300 -0.002 0.000 1.137 201 R CA 1.736 57.835 56.100 -0.002 0.000 0.945 201 R CB -0.306 29.993 30.300 -0.002 0.000 0.845 201 R HN 0.514 nan 8.270 nan 0.000 0.430 202 R N 0.131 120.629 120.500 -0.003 0.000 2.096 202 R HA -0.148 4.192 4.340 0.000 0.000 0.235 202 R C 2.320 178.619 176.300 -0.003 0.000 1.127 202 R CA 1.214 57.312 56.100 -0.003 0.000 0.968 202 R CB -0.369 29.930 30.300 -0.003 0.000 0.861 202 R HN 0.206 nan 8.270 nan 0.000 0.440 203 L N 0.472 121.693 121.223 -0.003 0.000 2.027 203 L HA -0.046 4.294 4.340 0.000 0.000 0.206 203 L C 2.256 179.123 176.870 -0.004 0.000 1.074 203 L CA 1.874 56.712 54.840 -0.004 0.000 0.745 203 L CB -0.668 41.388 42.059 -0.004 0.000 0.898 203 L HN 0.109 nan 8.230 nan 0.000 0.433 204 A N -1.868 120.950 122.820 -0.003 0.000 1.972 204 A HA -0.220 4.100 4.320 0.000 0.000 0.219 204 A C 2.519 180.101 177.584 -0.003 0.000 1.169 204 A CA 1.788 53.823 52.037 -0.003 0.000 0.635 204 A CB -1.032 17.966 19.000 -0.003 0.000 0.810 204 A HN 0.502 nan 8.150 nan 0.000 0.446 205 S N -0.385 115.314 115.700 -0.002 0.000 2.370 205 S HA -0.143 4.327 4.470 0.000 0.000 0.226 205 S C 1.872 176.471 174.600 -0.003 0.000 1.033 205 S CA 1.668 59.867 58.200 -0.002 0.000 1.011 205 S CB -0.472 62.727 63.200 -0.002 0.000 0.852 205 S HN 0.515 nan 8.310 nan 0.000 0.457 206 L N 0.417 121.638 121.223 -0.003 0.000 2.109 206 L HA 0.106 4.446 4.340 0.000 0.000 0.207 206 L C 1.454 178.321 176.870 -0.005 0.000 1.086 206 L CA 0.755 55.593 54.840 -0.004 0.000 0.760 206 L CB -0.347 41.709 42.059 -0.005 0.000 0.910 206 L HN 0.304 nan 8.230 nan 0.000 0.437 218 R N 1.185 121.690 120.500 0.009 0.000 2.196 218 R HA 0.697 5.037 4.340 0.000 0.000 0.340 218 R C 0.394 176.703 176.300 0.015 0.000 1.043 218 R CA 0.525 56.633 56.100 0.013 0.000 0.883 218 R CB 0.095 30.402 30.300 0.013 0.000 1.078 218 R HN 0.561 nan 8.270 nan 0.000 0.462 219 T N 0.640 115.205 114.554 0.018 0.000 2.852 219 T HA 0.521 4.871 4.350 0.000 0.000 0.281 219 T C 1.934 176.650 174.700 0.027 0.000 0.993 219 T CA 0.521 62.631 62.100 0.018 0.000 0.933 219 T CB 1.017 69.893 68.868 0.014 0.000 1.187 219 T HN 0.775 nan 8.240 nan 0.000 0.559 220 A N 0.661 123.494 122.820 0.022 0.000 1.908 220 A HA -0.029 4.291 4.320 0.000 0.000 0.218 220 A C 2.187 179.810 177.584 0.065 0.000 1.181 220 A CA 1.959 54.015 52.037 0.031 0.000 0.627 220 A CB -1.093 17.910 19.000 0.006 0.000 0.818 220 A HN 0.698 nan 8.150 nan 0.000 0.445 221 L N 0.282 121.536 121.223 0.052 0.000 1.994 221 L HA -0.188 4.152 4.340 0.000 0.000 0.208 221 L C 1.749 178.696 176.870 0.128 0.000 1.071 221 L CA 2.631 57.523 54.840 0.085 0.000 0.745 221 L CB -0.687 41.401 42.059 0.047 0.000 0.892 221 L HN 0.391 nan 8.230 nan 0.000 0.431 222 D N -0.615 119.831 120.400 0.077 0.000 2.149 222 D HA -0.242 4.399 4.640 0.000 0.000 0.198 222 D C 2.036 178.373 176.300 0.061 0.000 0.990 222 D CA 1.466 55.503 54.000 0.061 0.000 0.839 222 D CB -0.056 40.766 40.800 0.037 0.000 0.948 222 D HN 0.569 nan 8.370 nan 0.000 0.460 223 E N -0.501 119.740 120.200 0.069 0.000 2.051 223 E HA -0.207 4.144 4.350 0.000 0.000 0.192 223 E C 2.094 178.743 176.600 0.082 0.000 0.991 223 E CA 0.602 57.038 56.400 0.060 0.000 0.799 223 E CB -0.105 29.629 29.700 0.057 0.000 0.748 223 E HN 0.308 nan 8.360 nan 0.000 0.449 224 Y N 1.201 121.502 120.300 0.001 0.000 2.145 224 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 224 Y C 2.178 178.087 175.900 0.015 0.000 1.145 224 Y CA 1.946 60.050 58.100 0.006 0.000 1.148 224 Y CB -0.087 38.376 38.460 0.005 0.000 0.981 224 Y HN -0.101 nan 8.280 nan 0.000 0.507 225 R N -0.540 119.959 120.500 -0.000 0.000 2.096 225 R HA -0.162 4.178 4.340 0.000 0.000 0.235 225 R C 2.720 178.957 176.300 -0.105 0.000 1.127 225 R CA 1.355 57.405 56.100 -0.084 0.000 0.968 225 R CB -0.661 29.667 30.300 0.046 0.000 0.861 225 R HN 0.272 nan 8.270 nan 0.000 0.440 226 S N 0.484 116.151 115.700 -0.055 0.000 2.359 226 S HA -0.156 4.314 4.470 0.000 0.000 0.224 226 S C 1.746 176.305 174.600 -0.068 0.000 1.035 226 S CA 1.249 59.422 58.200 -0.044 0.000 1.018 226 S CB -0.045 63.145 63.200 -0.017 0.000 0.876 226 S HN 0.243 nan 8.310 nan 0.000 0.448 227 E N 0.825 120.970 120.200 -0.091 0.000 2.051 227 E HA -0.097 4.253 4.350 0.000 0.000 0.192 227 E C 2.188 178.716 176.600 -0.120 0.000 0.991 227 E CA 0.952 57.299 56.400 -0.088 0.000 0.799 227 E CB -0.414 29.238 29.700 -0.079 0.000 0.748 227 E HN 0.485 nan 8.360 nan 0.000 0.449 228 M N 0.378 119.834 119.600 -0.238 0.000 2.108 228 M HA -0.088 4.392 4.480 0.000 0.000 0.261 228 M C 2.374 178.611 176.300 -0.105 0.000 1.066 228 M CA 1.269 56.435 55.300 -0.223 0.000 1.107 228 M CB -1.241 31.116 32.600 -0.407 0.000 1.356 228 M HN 0.050 nan 8.290 nan 0.000 0.406 229 A N 0.080 122.844 122.820 -0.092 0.000 1.986 229 A HA -0.066 4.254 4.320 0.000 0.000 0.220 229 A C 2.398 179.959 177.584 -0.039 0.000 1.171 229 A CA 2.079 54.086 52.037 -0.052 0.000 0.640 229 A CB -1.255 17.720 19.000 -0.042 0.000 0.811 229 A HN 0.559 nan 8.150 nan 0.000 0.451 230 G N -1.107 107.670 108.800 -0.039 0.000 2.492 230 G HA2 0.124 4.084 3.960 0.000 0.000 0.214 230 G HA3 0.124 4.084 3.960 0.000 0.000 0.214 230 G C 1.481 176.364 174.900 -0.028 0.000 1.147 230 G CA 0.546 45.626 45.100 -0.033 0.000 0.809 230 G HN 0.397 nan 8.290 nan 0.000 0.533 231 L N 1.097 122.322 121.223 0.003 0.000 2.109 231 L HA -0.036 4.304 4.340 0.000 0.000 0.207 231 L C 2.994 179.912 176.870 0.080 0.000 1.086 231 L CA 0.959 55.848 54.840 0.082 0.000 0.760 231 L CB -0.271 41.871 42.059 0.137 0.000 0.910 231 L HN 0.229 nan 8.230 nan 0.000 0.437 232 V N -3.392 116.546 119.914 0.040 0.000 2.970 232 V HA -0.157 3.963 4.120 0.000 0.000 0.260 232 V C 2.158 178.253 176.094 0.003 0.000 1.100 232 V CA 1.178 63.504 62.300 0.043 0.000 1.122 232 V CB -0.694 31.145 31.823 0.026 0.000 0.721 232 V HN 0.382 nan 8.190 nan 0.000 0.483 233 K N 1.463 121.841 120.400 -0.037 0.000 2.103 233 K HA -0.046 4.274 4.320 0.000 0.000 0.204 233 K C 2.385 178.913 176.600 -0.119 0.000 1.052 233 K CA 1.793 58.041 56.287 -0.064 0.000 0.945 233 K CB -0.163 32.297 32.500 -0.065 0.000 0.722 233 K HN 0.697 nan 8.250 nan 0.000 0.443 234 R N -0.675 119.689 120.500 -0.226 0.000 2.237 234 R HA 0.090 4.430 4.340 0.000 0.000 0.195 234 R C 0.387 176.382 176.300 -0.509 0.000 0.956 234 R CA 0.442 56.283 56.100 -0.432 0.000 1.029 234 R CB 0.200 30.116 30.300 -0.640 0.000 0.972 234 R HN -0.001 nan 8.270 nan 0.000 0.493 235 F N 1.312 121.266 119.950 0.007 0.000 2.908 235 F HA 0.457 4.984 4.527 0.000 0.000 0.328 235 F C 1.491 177.298 175.800 0.012 0.000 1.211 235 F CA -1.153 56.854 58.000 0.012 0.000 1.291 235 F CB 1.037 40.051 39.000 0.022 0.000 0.962 235 F HN 0.088 nan 8.300 nan 0.000 0.505 236 G N 0.194 109.065 108.800 0.118 0.000 2.535 236 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 236 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 236 G C 1.193 176.138 174.900 0.074 0.000 1.122 236 G CA 1.101 46.247 45.100 0.077 0.000 0.769 236 G HN 0.426 nan 8.290 nan 0.000 0.549 237 D N -0.994 119.460 120.400 0.091 0.000 2.349 237 D HA 0.058 4.698 4.640 0.000 0.000 0.214 237 D C 0.094 176.432 176.300 0.063 0.000 1.063 237 D CA -0.094 53.946 54.000 0.066 0.000 0.847 237 D CB 0.427 41.263 40.800 0.060 0.000 0.933 237 D HN 0.100 nan 8.370 nan 0.000 0.513 238 D N 0.356 120.808 120.400 0.087 0.000 2.714 238 D HA 0.150 4.790 4.640 0.000 0.000 0.264 238 D C 1.075 177.418 176.300 0.073 0.000 1.231 238 D CA -0.324 53.710 54.000 0.056 0.000 0.802 238 D CB 0.274 41.087 40.800 0.022 0.000 1.319 238 D HN -0.015 nan 8.370 nan 0.000 0.528 239 L N 0.575 121.840 121.223 0.070 0.000 2.201 239 L HA -0.130 4.210 4.340 0.000 0.000 0.212 239 L C 2.450 179.397 176.870 0.130 0.000 1.105 239 L CA 1.267 56.162 54.840 0.092 0.000 0.775 239 L CB -0.274 41.827 42.059 0.069 0.000 0.913 239 L HN 0.249 nan 8.230 nan 0.000 0.440 240 S N -0.215 115.556 115.700 0.119 0.000 2.383 240 S HA -0.248 4.222 4.470 0.000 0.000 0.227 240 S C 2.002 176.727 174.600 0.207 0.000 1.026 240 S CA 1.120 59.458 58.200 0.230 0.000 0.981 240 S CB -0.290 63.029 63.200 0.198 0.000 0.818 240 S HN 0.386 nan 8.310 nan 0.000 0.472 241 K N 0.658 121.110 120.400 0.086 0.000 2.057 241 K HA -0.104 4.216 4.320 0.000 0.000 0.207 241 K C 2.152 178.800 176.600 0.080 0.000 1.049 241 K CA 1.591 57.884 56.287 0.011 0.000 0.931 241 K CB -0.645 31.751 32.500 -0.174 0.000 0.714 241 K HN 0.503 nan 8.250 nan 0.000 0.440 242 C N 1.584 120.945 119.300 0.101 0.000 2.398 242 C HA -0.135 4.325 4.460 0.000 0.000 0.276 242 C C 2.240 177.323 174.990 0.154 0.000 1.222 242 C CA 1.055 60.156 59.018 0.139 0.000 1.746 242 C CB -0.935 26.888 27.740 0.137 0.000 2.039 242 C HN 0.595 nan 8.230 nan 0.000 0.470 243 D N -0.218 120.312 120.400 0.217 0.000 2.116 243 D HA -0.150 4.490 4.640 0.000 0.000 0.193 243 D C 1.762 178.185 176.300 0.205 0.000 0.998 243 D CA 1.203 55.368 54.000 0.275 0.000 0.836 243 D CB -0.572 40.425 40.800 0.330 0.000 0.951 243 D HN 0.529 nan 8.370 nan 0.000 0.449 244 F N 1.107 121.090 119.950 0.056 0.000 2.095 244 F HA -0.157 4.370 4.527 0.000 0.000 0.298 244 F C 2.200 178.004 175.800 0.008 0.000 1.104 244 F CA 1.302 59.306 58.000 0.006 0.000 1.232 244 F CB -0.198 38.791 39.000 -0.019 0.000 0.987 244 F HN -0.093 nan 8.300 nan 0.000 0.475 245 I N 0.053 120.713 120.570 0.149 0.000 2.252 245 I HA -0.264 3.906 4.170 0.000 0.000 0.245 245 I C 2.688 178.796 176.117 -0.014 0.000 1.102 245 I CA 1.058 62.390 61.300 0.053 0.000 1.385 245 I CB -0.989 37.083 38.000 0.120 0.000 1.064 245 I HN 0.243 nan 8.210 nan 0.000 0.414 246 A N 0.956 123.791 122.820 0.026 0.000 1.877 246 A HA -0.169 4.151 4.320 0.000 0.000 0.216 246 A C 2.572 180.177 177.584 0.036 0.000 1.186 246 A CA 1.901 53.956 52.037 0.029 0.000 0.620 246 A CB -0.873 18.132 19.000 0.009 0.000 0.822 246 A HN 0.420 nan 8.150 nan 0.000 0.443 247 A N -0.869 121.956 122.820 0.008 0.000 1.908 247 A HA -0.250 4.070 4.320 0.000 0.000 0.218 247 A C 2.218 179.706 177.584 -0.160 0.000 1.181 247 A CA 1.866 53.860 52.037 -0.071 0.000 0.627 247 A CB -0.621 18.300 19.000 -0.132 0.000 0.818 247 A HN 0.673 nan 8.150 nan 0.000 0.445 248 Q N -0.336 119.300 119.800 -0.274 0.000 2.124 248 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 248 Q C 1.972 177.897 176.000 -0.124 0.000 0.977 248 Q CA 1.942 57.586 55.803 -0.265 0.000 0.850 248 Q CB -0.101 28.425 28.738 -0.354 0.000 0.901 248 Q HN 0.698 nan 8.270 nan 0.000 0.429 249 K N -0.161 120.193 120.400 -0.077 0.000 2.025 249 K HA -0.134 4.186 4.320 0.000 0.000 0.207 249 K C 2.099 178.684 176.600 -0.024 0.000 1.049 249 K CA 1.088 57.355 56.287 -0.034 0.000 0.933 249 K CB -0.070 32.423 32.500 -0.012 0.000 0.714 249 K HN 0.089 nan 8.250 nan 0.000 0.438 250 L N 0.807 122.022 121.223 -0.013 0.000 2.042 250 L HA -0.206 4.134 4.340 0.000 0.000 0.210 250 L C 2.317 179.172 176.870 -0.024 0.000 1.076 250 L CA 1.927 56.765 54.840 -0.003 0.000 0.749 250 L CB -0.793 41.280 42.059 0.023 0.000 0.893 250 L HN 0.193 nan 8.230 nan 0.000 0.432 251 A N -1.935 120.856 122.820 -0.048 0.000 1.930 251 A HA -0.160 4.160 4.320 0.000 0.000 0.217 251 A C 2.481 180.039 177.584 -0.044 0.000 1.175 251 A CA 1.807 53.812 52.037 -0.054 0.000 0.627 251 A CB -0.700 18.251 19.000 -0.081 0.000 0.815 251 A HN 0.394 nan 8.150 nan 0.000 0.443 252 S N -0.585 115.089 115.700 -0.045 0.000 2.419 252 S HA -0.089 4.381 4.470 0.000 0.000 0.233 252 S C 1.746 176.334 174.600 -0.021 0.000 1.016 252 S CA 1.156 59.337 58.200 -0.032 0.000 0.974 252 S CB -0.202 62.980 63.200 -0.031 0.000 0.786 252 S HN 0.605 nan 8.310 nan 0.000 0.492 253 R N 0.018 120.507 120.500 -0.018 0.000 2.334 253 R HA 0.236 4.576 4.340 0.000 0.000 0.220 253 R C 1.313 177.607 176.300 -0.011 0.000 0.917 253 R CA 0.492 56.585 56.100 -0.011 0.000 1.073 253 R CB 0.304 30.600 30.300 -0.006 0.000 1.056 253 R HN 0.410 nan 8.270 nan 0.000 0.506 254 G N 0.937 109.727 108.800 -0.016 0.000 2.176 254 G HA2 -0.221 3.740 3.960 0.000 0.000 0.232 254 G HA3 -0.221 3.740 3.960 0.000 0.000 0.232 254 G C -0.069 174.822 174.900 -0.016 0.000 0.986 254 G CA -0.624 44.467 45.100 -0.015 0.000 0.643 254 G HN 0.056 nan 8.290 nan 0.000 0.522 255 R N 1.142 121.631 120.500 -0.017 0.000 2.590 255 R HA 0.448 4.788 4.340 0.000 0.000 0.274 255 R C 0.979 177.263 176.300 -0.026 0.000 1.061 255 R CA 0.461 56.550 56.100 -0.018 0.000 1.081 255 R CB 0.993 31.284 30.300 -0.014 0.000 0.984 255 R HN 0.468 nan 8.270 nan 0.000 0.448 256 S N 0.997 116.681 115.700 -0.026 0.000 2.593 256 S HA 0.170 4.640 4.470 0.000 0.000 0.269 256 S C 1.498 176.074 174.600 -0.040 0.000 1.334 256 S CA 0.110 58.292 58.200 -0.030 0.000 1.015 256 S CB 1.054 64.238 63.200 -0.026 0.000 0.912 256 S HN 0.587 nan 8.310 nan 0.000 0.541 257 A N 2.409 125.204 122.820 -0.041 0.000 1.940 257 A HA -0.098 4.222 4.320 0.000 0.000 0.219 257 A C 2.106 179.658 177.584 -0.053 0.000 1.176 257 A CA 1.883 53.890 52.037 -0.050 0.000 0.631 257 A CB -0.968 18.005 19.000 -0.044 0.000 0.814 257 A HN 0.998 nan 8.150 nan 0.000 0.446 258 E N -0.310 119.864 120.200 -0.043 0.000 2.072 258 E HA -0.189 4.161 4.350 0.000 0.000 0.190 258 E C 1.925 178.496 176.600 -0.049 0.000 0.982 258 E CA 1.065 57.439 56.400 -0.043 0.000 0.803 258 E CB -0.135 29.546 29.700 -0.032 0.000 0.755 258 E HN 0.733 nan 8.360 nan 0.000 0.453 259 E N 0.318 120.492 120.200 -0.044 0.000 2.058 259 E HA -0.214 4.137 4.350 0.000 0.000 0.194 259 E C 2.175 178.734 176.600 -0.067 0.000 0.997 259 E CA 1.443 57.816 56.400 -0.045 0.000 0.801 259 E CB -0.089 29.592 29.700 -0.031 0.000 0.746 259 E HN 0.372 nan 8.360 nan 0.000 0.450 260 I N 0.427 120.952 120.570 -0.074 0.000 2.252 260 I HA -0.156 4.014 4.170 0.000 0.000 0.245 260 I C 2.561 178.586 176.117 -0.154 0.000 1.102 260 I CA 1.046 62.282 61.300 -0.106 0.000 1.385 260 I CB -0.527 37.421 38.000 -0.086 0.000 1.064 260 I HN 0.157 nan 8.210 nan 0.000 0.414 261 G N 1.082 109.811 108.800 -0.118 0.000 2.446 261 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 261 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 261 G C 1.680 176.509 174.900 -0.118 0.000 1.168 261 G CA 1.183 46.214 45.100 -0.115 0.000 0.771 261 G HN 0.335 nan 8.290 nan 0.000 0.551 262 K N 0.646 120.987 120.400 -0.098 0.000 2.097 262 K HA 0.109 4.429 4.320 0.000 0.000 0.206 262 K C 2.687 179.215 176.600 -0.121 0.000 1.049 262 K CA 1.379 57.615 56.287 -0.085 0.000 0.933 262 K CB -0.329 32.136 32.500 -0.059 0.000 0.717 262 K HN 0.214 nan 8.250 nan 0.000 0.442 263 A N 1.027 123.740 122.820 -0.178 0.000 1.898 263 A HA -0.120 4.201 4.320 0.000 0.000 0.216 263 A C 2.137 179.432 177.584 -0.481 0.000 1.181 263 A CA 1.598 53.469 52.037 -0.277 0.000 0.620 263 A CB -0.449 18.375 19.000 -0.293 0.000 0.819 263 A HN 0.361 nan 8.150 nan 0.000 0.442 264 M N -0.524 118.771 119.600 -0.508 0.000 2.117 264 M HA -0.140 4.340 4.480 0.000 0.000 0.262 264 M C 2.531 178.735 176.300 -0.160 0.000 1.065 264 M CA 1.405 56.452 55.300 -0.423 0.000 1.114 264 M CB -0.419 32.029 32.600 -0.253 0.000 1.361 264 M HN 0.474 nan 8.290 nan 0.000 0.408 265 A N -0.199 122.555 122.820 -0.111 0.000 1.978 265 A HA -0.224 4.097 4.320 0.000 0.000 0.220 265 A C 1.947 179.514 177.584 -0.028 0.000 1.170 265 A CA 2.224 54.236 52.037 -0.042 0.000 0.636 265 A CB -0.572 18.405 19.000 -0.038 0.000 0.810 265 A HN 0.470 nan 8.150 nan 0.000 0.448 266 E N -1.046 119.124 120.200 -0.050 0.000 2.140 266 E HA 0.243 4.593 4.350 0.000 0.000 0.191 266 E C 1.524 178.136 176.600 0.020 0.000 0.973 266 E CA 1.239 57.630 56.400 -0.015 0.000 0.829 266 E CB -0.081 29.609 29.700 -0.018 0.000 0.781 266 E HN 0.439 nan 8.360 nan 0.000 0.466 267 A N -0.552 122.285 122.820 0.028 0.000 2.456 267 A HA 0.262 4.583 4.320 0.000 0.000 0.237 267 A C 0.756 178.484 177.584 0.241 0.000 1.217 267 A CA 0.145 52.271 52.037 0.148 0.000 0.962 267 A CB 0.207 19.361 19.000 0.258 0.000 1.079 267 A HN 0.102 nan 8.150 nan 0.000 0.536 268 S N 1.963 117.773 115.700 0.184 0.000 2.465 268 S HA 0.289 4.759 4.470 0.000 0.000 0.280 268 S C -0.881 173.816 174.600 0.162 0.000 1.232 268 S CA -1.090 57.265 58.200 0.258 0.000 1.066 268 S CB 0.795 64.137 63.200 0.236 0.000 0.929 268 S HN 0.285 nan 8.310 nan 0.000 0.494 269 P HA -0.040 nan 4.420 nan 0.000 0.217 269 P C 1.312 178.642 177.300 0.050 0.000 1.150 269 P CA 1.220 64.369 63.100 0.082 0.000 0.832 269 P CB -0.111 31.632 31.700 0.071 0.000 0.787 270 A N 0.014 122.873 122.820 0.065 0.000 1.933 270 A HA -0.159 4.161 4.320 0.000 0.000 0.218 270 A C 2.275 179.776 177.584 -0.139 0.000 1.175 270 A CA 1.524 53.539 52.037 -0.037 0.000 0.628 270 A CB -1.629 17.370 19.000 -0.002 0.000 0.814 270 A HN 0.212 nan 8.150 nan 0.000 0.444 271 L N -0.455 120.773 121.223 0.009 0.000 2.056 271 L HA -0.007 4.333 4.340 0.000 0.000 0.207 271 L C 2.630 179.498 176.870 -0.004 0.000 1.078 271 L CA 1.920 56.778 54.840 0.031 0.000 0.749 271 L CB -0.468 41.690 42.059 0.166 0.000 0.901 271 L HN 0.313 nan 8.230 nan 0.000 0.433 272 A N -0.796 122.031 122.820 0.012 0.000 2.084 272 A HA -0.243 4.077 4.320 0.000 0.000 0.221 272 A C 2.134 179.708 177.584 -0.016 0.000 1.161 272 A CA 1.944 53.984 52.037 0.006 0.000 0.653 272 A CB -0.618 18.393 19.000 0.017 0.000 0.802 272 A HN 0.666 nan 8.150 nan 0.000 0.457 273 E N -0.550 119.624 120.200 -0.043 0.000 2.216 273 E HA -0.016 4.335 4.350 0.000 0.000 0.192 273 E C 1.527 178.088 176.600 -0.065 0.000 0.988 273 E CA 0.450 56.816 56.400 -0.057 0.000 0.834 273 E CB -0.270 29.383 29.700 -0.078 0.000 0.772 273 E HN 0.689 nan 8.360 nan 0.000 0.479 274 R N 1.841 122.293 120.500 -0.080 0.000 2.774 274 R HA 0.403 4.744 4.340 0.000 0.000 0.269 274 R C 0.493 176.779 176.300 -0.023 0.000 1.068 274 R CA 0.569 56.632 56.100 -0.062 0.000 1.180 274 R CB -0.955 29.314 30.300 -0.050 0.000 1.077 274 R HN 0.223 nan 8.270 nan 0.000 0.513 279 E N 0.140 120.374 120.200 0.058 0.000 2.031 279 E HA 0.140 4.490 4.350 0.000 0.000 0.193 279 E C 2.700 179.364 176.600 0.107 0.000 0.994 279 E CA 2.955 59.408 56.400 0.089 0.000 0.800 279 E CB -1.021 28.713 29.700 0.057 0.000 0.752 279 E HN 1.831 nan 8.360 nan 0.000 0.447 280 A N 1.190 124.046 122.820 0.060 0.000 1.908 280 A HA -0.000 4.320 4.320 0.000 0.000 0.218 280 A C 2.401 180.009 177.584 0.040 0.000 1.181 280 A CA 2.649 54.708 52.037 0.037 0.000 0.627 280 A CB -1.385 17.627 19.000 0.020 0.000 0.818 280 A HN 0.679 nan 8.150 nan 0.000 0.445 281 D N -1.803 118.633 120.400 0.059 0.000 2.117 281 D HA -0.223 4.418 4.640 0.000 0.000 0.197 281 D C 1.921 178.272 176.300 0.084 0.000 0.987 281 D CA 1.543 55.578 54.000 0.059 0.000 0.829 281 D CB -0.652 40.185 40.800 0.062 0.000 0.961 281 D HN 0.670 nan 8.370 nan 0.000 0.460 282 Y N 0.675 120.980 120.300 0.008 0.000 2.181 282 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 282 Y C 2.261 178.173 175.900 0.019 0.000 1.146 282 Y CA 1.434 59.543 58.100 0.016 0.000 1.164 282 Y CB -0.310 38.160 38.460 0.017 0.000 0.982 282 Y HN 0.248 nan 8.280 nan 0.000 0.515 283 I N 0.355 120.822 120.570 -0.171 0.000 2.127 283 I HA -0.299 3.872 4.170 0.000 0.000 0.241 283 I C 2.476 178.482 176.117 -0.185 0.000 1.075 283 I CA 1.956 63.111 61.300 -0.242 0.000 1.334 283 I CB -0.526 37.417 38.000 -0.096 0.000 1.040 283 I HN 0.256 nan 8.210 nan 0.000 0.405 284 E N 1.475 121.618 120.200 -0.096 0.000 2.085 284 E HA -0.292 4.058 4.350 0.000 0.000 0.194 284 E C 2.243 178.804 176.600 -0.066 0.000 0.994 284 E CA 1.673 58.034 56.400 -0.064 0.000 0.801 284 E CB -0.205 29.477 29.700 -0.029 0.000 0.743 284 E HN 0.255 nan 8.360 nan 0.000 0.453 285 R N -0.667 119.794 120.500 -0.066 0.000 2.075 285 R HA -0.074 4.267 4.340 0.000 0.000 0.232 285 R C 2.199 178.468 176.300 -0.052 0.000 1.126 285 R CA 1.906 57.983 56.100 -0.038 0.000 0.963 285 R CB -0.504 29.796 30.300 0.000 0.000 0.858 285 R HN 0.222 nan 8.270 nan 0.000 0.435 286 T N 0.248 114.706 114.554 -0.159 0.000 2.684 286 T HA -0.134 4.217 4.350 0.000 0.000 0.267 286 T C 1.769 176.421 174.700 -0.081 0.000 1.036 286 T CA 1.685 63.708 62.100 -0.128 0.000 1.148 286 T CB -0.186 68.473 68.868 -0.350 0.000 0.863 286 T HN 0.045 nan 8.240 nan 0.000 0.436 287 V N 1.033 120.877 119.914 -0.116 0.000 2.427 287 V HA -0.141 3.979 4.120 0.000 0.000 0.248 287 V C 2.681 178.738 176.094 -0.062 0.000 1.051 287 V CA 1.804 64.045 62.300 -0.098 0.000 1.048 287 V CB -0.793 30.974 31.823 -0.094 0.000 0.666 287 V HN 0.477 nan 8.190 nan 0.000 0.456 288 S N -0.498 115.179 115.700 -0.038 0.000 2.356 288 S HA -0.240 4.230 4.470 0.000 0.000 0.223 288 S C 2.114 176.722 174.600 0.014 0.000 1.032 288 S CA 1.719 59.911 58.200 -0.013 0.000 1.005 288 S CB -0.197 62.999 63.200 -0.006 0.000 0.867 288 S HN 0.584 nan 8.310 nan 0.000 0.449 289 K N 0.277 120.710 120.400 0.055 0.000 2.057 289 K HA -0.042 4.278 4.320 0.000 0.000 0.207 289 K C 2.081 178.760 176.600 0.131 0.000 1.049 289 K CA 1.412 57.785 56.287 0.143 0.000 0.931 289 K CB -0.490 32.179 32.500 0.282 0.000 0.714 289 K HN 0.261 nan 8.250 nan 0.000 0.440 290 V N 1.558 121.468 119.914 -0.008 0.000 2.295 290 V HA -0.254 3.867 4.120 0.000 0.000 0.246 290 V C 2.284 178.324 176.094 -0.090 0.000 1.049 290 V CA 1.499 63.685 62.300 -0.189 0.000 1.024 290 V CB -0.295 31.331 31.823 -0.327 0.000 0.648 290 V HN 0.354 nan 8.190 nan 0.000 0.447 291 M N 0.191 119.757 119.600 -0.057 0.000 2.374 291 M HA -0.001 4.479 4.480 0.000 0.000 0.264 291 M C 2.110 178.401 176.300 -0.015 0.000 1.067 291 M CA 1.538 56.815 55.300 -0.039 0.000 1.103 291 M CB -1.577 31.002 32.600 -0.034 0.000 1.402 291 M HN 0.428 nan 8.290 nan 0.000 0.444 292 G N -0.180 108.622 108.800 0.003 0.000 2.712 292 G HA2 0.132 4.092 3.960 0.000 0.000 0.212 292 G HA3 0.132 4.092 3.960 0.000 0.000 0.212 292 G C 0.747 175.661 174.900 0.023 0.000 1.142 292 G CA -0.235 44.875 45.100 0.016 0.000 0.789 292 G HN 0.308 nan 8.290 nan 0.000 0.535 293 L N 0.972 122.210 121.223 0.025 0.000 2.410 293 L HA 0.177 4.517 4.340 0.000 0.000 0.273 293 L C -1.082 175.797 176.870 0.015 0.000 1.152 293 L CA -1.642 53.219 54.840 0.034 0.000 0.855 293 L CB 1.569 43.652 42.059 0.040 0.000 1.129 293 L HN -0.050 nan 8.230 nan 0.000 0.463 294 P HA -0.200 nan 4.420 nan 0.000 0.216 294 P C 1.617 178.921 177.300 0.007 0.000 1.153 294 P CA 1.456 64.562 63.100 0.011 0.000 0.858 294 P CB 0.116 31.825 31.700 0.014 0.000 0.789 295 S N -1.030 114.676 115.700 0.010 0.000 2.359 295 S HA -0.144 4.326 4.470 0.000 0.000 0.224 295 S C 2.026 176.621 174.600 -0.008 0.000 1.035 295 S CA 1.737 59.940 58.200 0.004 0.000 1.018 295 S CB -1.761 61.445 63.200 0.010 0.000 0.876 295 S HN -0.016 nan 8.310 nan 0.000 0.448 296 V N 2.218 122.121 119.914 -0.018 0.000 2.323 296 V HA -0.158 3.962 4.120 0.000 0.000 0.244 296 V C 2.952 179.033 176.094 -0.022 0.000 1.041 296 V CA 1.993 64.274 62.300 -0.031 0.000 1.025 296 V CB -1.032 30.759 31.823 -0.054 0.000 0.656 296 V HN 0.515 nan 8.190 nan 0.000 0.451 297 Q N -0.694 119.097 119.800 -0.015 0.000 2.061 297 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 297 Q C 2.280 178.275 176.000 -0.008 0.000 0.984 297 Q CA 1.901 57.698 55.803 -0.011 0.000 0.846 297 Q CB -0.321 28.413 28.738 -0.006 0.000 0.902 297 Q HN 0.501 nan 8.270 nan 0.000 0.421 298 L N 0.502 121.721 121.223 -0.006 0.000 2.027 298 L HA -0.095 4.245 4.340 0.000 0.000 0.206 298 L C 2.165 179.032 176.870 -0.006 0.000 1.074 298 L CA 2.050 56.888 54.840 -0.004 0.000 0.745 298 L CB -0.882 41.177 42.059 -0.001 0.000 0.898 298 L HN 0.127 nan 8.230 nan 0.000 0.433 299 A N -0.301 122.514 122.820 -0.008 0.000 1.883 299 A HA -0.259 4.061 4.320 0.000 0.000 0.217 299 A C 2.436 180.014 177.584 -0.010 0.000 1.186 299 A CA 2.063 54.095 52.037 -0.009 0.000 0.624 299 A CB -0.605 18.388 19.000 -0.012 0.000 0.822 299 A HN 0.504 nan 8.150 nan 0.000 0.444 300 R N -0.692 119.800 120.500 -0.013 0.000 2.081 300 R HA -0.078 4.262 4.340 0.000 0.000 0.235 300 R C 2.497 178.791 176.300 -0.010 0.000 1.131 300 R CA 1.223 57.314 56.100 -0.013 0.000 0.960 300 R CB -0.484 29.805 30.300 -0.017 0.000 0.856 300 R HN 0.528 nan 8.270 nan 0.000 0.436 301 A N 1.296 124.110 122.820 -0.009 0.000 1.902 301 A HA -0.202 4.118 4.320 0.000 0.000 0.217 301 A C 1.864 179.445 177.584 -0.005 0.000 1.181 301 A CA 1.461 53.494 52.037 -0.006 0.000 0.623 301 A CB -0.317 18.680 19.000 -0.005 0.000 0.818 301 A HN 0.335 nan 8.150 nan 0.000 0.443 302 E N -0.376 119.821 120.200 -0.005 0.000 2.152 302 E HA -0.061 4.290 4.350 0.000 0.000 0.192 302 E C 1.898 178.495 176.600 -0.005 0.000 0.983 302 E CA 0.661 57.058 56.400 -0.004 0.000 0.818 302 E CB -0.205 29.493 29.700 -0.003 0.000 0.758 302 E HN 0.610 nan 8.360 nan 0.000 0.467 303 L N 0.566 121.785 121.223 -0.006 0.000 2.056 303 L HA -0.140 4.200 4.340 0.000 0.000 0.207 303 L C 2.524 179.390 176.870 -0.006 0.000 1.078 303 L CA 0.869 55.705 54.840 -0.006 0.000 0.749 303 L CB -0.366 41.688 42.059 -0.008 0.000 0.901 303 L HN 0.144 nan 8.230 nan 0.000 0.433 304 A N 0.347 123.163 122.820 -0.006 0.000 2.076 304 A HA -0.227 4.094 4.320 0.000 0.000 0.220 304 A C 2.541 180.122 177.584 -0.005 0.000 1.160 304 A CA 1.917 53.950 52.037 -0.006 0.000 0.653 304 A CB -0.744 18.253 19.000 -0.006 0.000 0.801 304 A HN 0.453 nan 8.150 nan 0.000 0.455 305 R N -0.617 119.881 120.500 -0.004 0.000 2.275 305 R HA 0.615 4.955 4.340 0.000 0.000 0.199 305 R C 1.122 177.420 176.300 -0.003 0.000 0.989 305 R CA 1.119 57.217 56.100 -0.003 0.000 1.016 305 R CB -1.367 28.931 30.300 -0.003 0.000 0.918 305 R HN 0.860 nan 8.270 nan 0.000 0.473 306 A N 1.567 124.385 122.820 -0.003 0.000 2.286 306 A HA 0.639 4.959 4.320 0.000 0.000 0.286 306 A C -1.778 175.804 177.584 -0.003 0.000 1.097 306 A CA -1.236 50.800 52.037 -0.003 0.000 0.821 306 A CB 0.036 19.034 19.000 -0.003 0.000 1.076 306 A HN 0.392 nan 8.150 nan 0.000 0.490 307 P HA 0.000 nan 4.420 nan 0.000 0.216 307 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 307 P CB 0.000 31.699 31.700 -0.002 0.000 0.726