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 2a3u_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ATELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.719 174.600 0.199 0.000 1.055 26 S CA 0.000 58.251 58.200 0.084 0.000 1.107 26 S CB 0.000 63.227 63.200 0.046 0.000 0.593 27 P HA 0.355 nan 4.420 nan 0.000 0.293 27 P C -0.926 176.359 177.300 -0.026 0.000 1.304 27 P CA -0.547 62.562 63.100 0.015 0.000 0.767 27 P CB 0.389 32.072 31.700 -0.028 0.000 1.247 28 Q N -0.227 119.459 119.800 -0.191 0.000 2.474 28 Q HA 0.053 4.394 4.340 0.001 0.000 0.256 28 Q C -1.537 174.434 176.000 -0.049 0.000 1.048 28 Q CA -1.102 54.581 55.803 -0.201 0.000 0.922 28 Q CB -0.738 27.884 28.738 -0.193 0.000 1.288 28 Q HN 0.292 nan 8.270 nan 0.000 0.484 29 P HA -0.165 nan 4.420 nan 0.000 0.214 29 P C 1.345 178.592 177.300 -0.087 0.000 1.163 29 P CA 1.344 64.435 63.100 -0.015 0.000 0.889 29 P CB 0.113 31.817 31.700 0.005 0.000 0.790 30 L N -0.852 120.312 121.223 -0.098 0.000 2.131 30 L HA -0.170 4.171 4.340 0.001 0.000 0.210 30 L C 2.406 179.135 176.870 -0.236 0.000 1.092 30 L CA 1.345 56.084 54.840 -0.168 0.000 0.759 30 L CB -0.775 41.231 42.059 -0.088 0.000 0.903 30 L HN 0.009 nan 8.230 nan 0.000 0.435 31 E N -0.274 119.831 120.200 -0.158 0.000 2.106 31 E HA -0.250 4.101 4.350 0.001 0.000 0.192 31 E C 2.060 178.565 176.600 -0.158 0.000 0.984 31 E CA 0.995 57.306 56.400 -0.150 0.000 0.806 31 E CB -0.079 29.559 29.700 -0.103 0.000 0.750 31 E HN 0.387 nan 8.360 nan 0.000 0.458 32 Q N 0.927 120.648 119.800 -0.131 0.000 2.119 32 Q HA -0.039 4.302 4.340 0.001 0.000 0.201 32 Q C 2.091 177.989 176.000 -0.171 0.000 0.972 32 Q CA 1.005 56.740 55.803 -0.113 0.000 0.847 32 Q CB -0.303 28.396 28.738 -0.066 0.000 0.903 32 Q HN 0.274 nan 8.270 nan 0.000 0.433 33 I N 0.148 120.565 120.570 -0.255 0.000 2.208 33 I HA -0.317 3.854 4.170 0.001 0.000 0.245 33 I C 2.138 177.980 176.117 -0.459 0.000 1.097 33 I CA 1.459 62.536 61.300 -0.373 0.000 1.363 33 I CB -0.215 37.457 38.000 -0.547 0.000 1.051 33 I HN 0.186 nan 8.210 nan 0.000 0.413 34 K N 0.203 120.285 120.400 -0.530 0.000 2.057 34 K HA -0.201 4.119 4.320 0.001 0.000 0.207 34 K C 2.065 178.552 176.600 -0.188 0.000 1.049 34 K CA 1.232 57.269 56.287 -0.418 0.000 0.931 34 K CB -0.315 31.971 32.500 -0.357 0.000 0.714 34 K HN 0.112 nan 8.250 nan 0.000 0.440 35 L N 1.206 122.337 121.223 -0.153 0.000 2.079 35 L HA -0.179 4.162 4.340 0.001 0.000 0.210 35 L C 1.933 178.766 176.870 -0.062 0.000 1.081 35 L CA 1.748 56.537 54.840 -0.085 0.000 0.752 35 L CB -0.447 41.568 42.059 -0.073 0.000 0.896 35 L HN 0.016 nan 8.230 nan 0.000 0.433 36 S N -0.588 115.065 115.700 -0.079 0.000 2.368 36 S HA -0.168 4.303 4.470 0.001 0.000 0.225 36 S C 1.761 176.359 174.600 -0.004 0.000 1.030 36 S CA 1.363 59.538 58.200 -0.041 0.000 0.999 36 S CB -0.292 62.879 63.200 -0.049 0.000 0.844 36 S HN 0.556 nan 8.310 nan 0.000 0.459 37 E N 0.872 121.073 120.200 0.002 0.000 2.077 37 E HA -0.124 4.226 4.350 0.001 0.000 0.193 37 E C 2.279 178.910 176.600 0.053 0.000 0.989 37 E CA 1.170 57.612 56.400 0.070 0.000 0.800 37 E CB -0.248 29.537 29.700 0.142 0.000 0.746 37 E HN 0.428 nan 8.360 nan 0.000 0.452 38 S N 0.692 116.407 115.700 0.024 0.000 2.368 38 S HA -0.217 4.253 4.470 0.001 0.000 0.225 38 S C 1.980 176.591 174.600 0.018 0.000 1.030 38 S CA 1.391 59.604 58.200 0.021 0.000 0.999 38 S CB -0.025 63.178 63.200 0.004 0.000 0.844 38 S HN 0.225 nan 8.310 nan 0.000 0.459 39 Q N -0.093 119.712 119.800 0.009 0.000 2.123 39 Q HA 0.119 4.460 4.340 0.001 0.000 0.199 39 Q C 2.118 178.129 176.000 0.017 0.000 0.966 39 Q CA 1.152 56.960 55.803 0.008 0.000 0.845 39 Q CB -0.134 28.603 28.738 -0.001 0.000 0.907 39 Q HN 0.514 nan 8.270 nan 0.000 0.439 40 L N -0.477 120.762 121.223 0.027 0.000 2.446 40 L HA 0.071 4.412 4.340 0.001 0.000 0.219 40 L C 0.601 177.498 176.870 0.044 0.000 1.116 40 L CA -0.013 54.849 54.840 0.036 0.000 0.844 40 L CB 0.223 42.311 42.059 0.048 0.000 0.970 40 L HN 0.035 nan 8.230 nan 0.000 0.457 41 S N -0.281 115.448 115.700 0.048 0.000 3.561 41 S HA -0.148 4.323 4.470 0.001 0.000 0.318 41 S C 0.464 175.104 174.600 0.065 0.000 1.181 41 S CA 0.517 58.748 58.200 0.051 0.000 0.916 41 S CB -1.636 61.586 63.200 0.038 0.000 0.966 41 S HN 0.701 nan 8.310 nan 0.000 0.550 42 G N -0.302 108.550 108.800 0.087 0.000 2.816 42 G HA2 0.700 4.661 3.960 0.001 0.000 0.288 42 G HA3 0.700 4.661 3.960 0.001 0.000 0.288 42 G C -0.790 174.208 174.900 0.164 0.000 1.334 42 G CA -1.083 44.084 45.100 0.110 0.000 0.978 42 G HN 0.266 nan 8.290 nan 0.000 0.493 43 R N -0.725 119.898 120.500 0.205 0.000 2.349 43 R HA 0.539 4.879 4.340 0.001 0.000 0.299 43 R C -0.878 175.696 176.300 0.457 0.000 1.027 43 R CA -0.433 55.855 56.100 0.314 0.000 0.958 43 R CB 1.854 32.298 30.300 0.240 0.000 1.047 43 R HN 0.216 nan 8.270 nan 0.000 0.468 44 V N 1.636 121.844 119.914 0.489 0.000 2.555 44 V HA 0.585 4.705 4.120 0.001 0.000 0.302 44 V C 0.297 176.634 176.094 0.405 0.000 1.038 44 V CA -0.715 61.800 62.300 0.358 0.000 0.887 44 V CB 2.037 34.007 31.823 0.244 0.000 0.991 44 V HN 0.954 nan 8.190 nan 0.000 0.434 45 G N 4.468 113.168 108.800 -0.167 0.000 2.530 45 G HA2 0.712 4.673 3.960 0.001 0.000 0.316 45 G HA3 0.712 4.673 3.960 0.001 0.000 0.316 45 G C -1.048 173.784 174.900 -0.113 0.000 1.298 45 G CA -0.438 44.499 45.100 -0.272 0.000 0.948 45 G HN 0.490 nan 8.290 nan 0.000 0.486 46 M N 2.888 122.540 119.600 0.086 0.000 2.413 46 M HA 0.564 5.044 4.480 0.001 0.000 0.287 46 M C -2.275 174.072 176.300 0.079 0.000 1.186 46 M CA -0.734 54.599 55.300 0.056 0.000 0.927 46 M CB 2.215 34.863 32.600 0.080 0.000 1.715 46 M HN 0.341 nan 8.290 nan 0.000 0.478 47 I N 2.604 123.195 120.570 0.036 0.000 2.619 47 I HA 0.430 4.601 4.170 0.001 0.000 0.292 47 I C -0.884 175.244 176.117 0.019 0.000 1.100 47 I CA -0.287 61.036 61.300 0.039 0.000 1.043 47 I CB 2.331 40.356 38.000 0.042 0.000 1.239 47 I HN 0.770 nan 8.210 nan 0.000 0.420 48 E N 7.380 127.585 120.200 0.008 0.000 2.191 48 E HA 0.543 4.893 4.350 0.001 0.000 0.263 48 E C -1.643 174.940 176.600 -0.028 0.000 0.881 48 E CA -0.559 55.832 56.400 -0.015 0.000 0.757 48 E CB 2.147 31.816 29.700 -0.050 0.000 1.147 48 E HN 0.615 nan 8.360 nan 0.000 0.414 49 M N 4.572 124.162 119.600 -0.017 0.000 2.386 49 M HA 0.276 4.757 4.480 0.001 0.000 0.293 49 M C -1.309 174.980 176.300 -0.018 0.000 1.120 49 M CA -0.745 54.545 55.300 -0.018 0.000 0.909 49 M CB 1.969 34.572 32.600 0.004 0.000 1.661 49 M HN 0.502 nan 8.290 nan 0.000 0.452 50 D N 3.570 123.952 120.400 -0.031 0.000 2.417 50 D HA 0.012 4.652 4.640 0.001 0.000 0.250 50 D C 0.662 176.958 176.300 -0.006 0.000 1.166 50 D CA -0.026 53.961 54.000 -0.021 0.000 0.881 50 D CB 1.210 41.991 40.800 -0.030 0.000 1.164 50 D HN 0.744 nan 8.370 nan 0.000 0.467 51 L N 5.669 126.892 121.223 0.000 0.000 2.056 51 L HA -0.067 4.274 4.340 0.001 0.000 0.207 51 L C 2.163 179.027 176.870 -0.010 0.000 1.078 51 L CA 2.148 56.986 54.840 -0.004 0.000 0.749 51 L CB -0.621 41.427 42.059 -0.017 0.000 0.901 51 L HN 0.573 nan 8.230 nan 0.000 0.433 52 A N -1.232 121.579 122.820 -0.015 0.000 1.929 52 A HA -0.124 4.196 4.320 0.001 0.000 0.216 52 A C 2.370 179.947 177.584 -0.011 0.000 1.176 52 A CA 1.788 53.816 52.037 -0.015 0.000 0.628 52 A CB -0.693 18.296 19.000 -0.019 0.000 0.816 52 A HN 0.625 nan 8.150 nan 0.000 0.444 53 S N -3.443 112.251 115.700 -0.011 0.000 2.520 53 S HA 0.423 4.893 4.470 0.001 0.000 0.219 53 S C 1.418 176.013 174.600 -0.008 0.000 1.028 53 S CA 1.152 59.346 58.200 -0.010 0.000 0.921 53 S CB 0.270 63.462 63.200 -0.012 0.000 0.844 53 S HN 1.890 nan 8.310 nan 0.000 0.495 54 G N 1.962 110.757 108.800 -0.007 0.000 2.176 54 G HA2 -0.301 3.659 3.960 0.001 0.000 0.253 54 G HA3 -0.301 3.659 3.960 0.001 0.000 0.253 54 G C 0.096 174.991 174.900 -0.009 0.000 0.979 54 G CA 0.091 45.188 45.100 -0.004 0.000 0.641 54 G HN 0.742 nan 8.290 nan 0.000 0.530 55 R N 1.325 121.815 120.500 -0.016 0.000 2.480 55 R HA 0.280 4.621 4.340 0.001 0.000 0.303 55 R C -0.333 175.952 176.300 -0.025 0.000 0.985 55 R CA 0.891 56.978 56.100 -0.022 0.000 1.051 55 R CB -0.034 30.248 30.300 -0.030 0.000 0.935 55 R HN 0.138 nan 8.270 nan 0.000 0.410 56 T N 6.565 121.108 114.554 -0.018 0.000 2.749 56 T HA 0.157 4.508 4.350 0.001 0.000 0.295 56 T C 1.029 175.712 174.700 -0.028 0.000 0.936 56 T CA -0.524 61.566 62.100 -0.016 0.000 1.060 56 T CB 1.054 69.921 68.868 -0.001 0.000 0.904 56 T HN 0.500 nan 8.240 nan 0.000 0.500 57 L N 2.749 123.944 121.223 -0.046 0.000 2.269 57 L HA 0.238 4.579 4.340 0.001 0.000 0.200 57 L C 1.202 178.049 176.870 -0.037 0.000 1.069 57 L CA 0.918 55.719 54.840 -0.064 0.000 0.804 57 L CB 0.135 42.117 42.059 -0.129 0.000 0.987 57 L HN 0.559 nan 8.230 nan 0.000 0.468 58 T N -0.160 114.382 114.554 -0.020 0.000 2.886 58 T HA 0.796 5.147 4.350 0.001 0.000 0.292 58 T C -0.915 173.818 174.700 0.054 0.000 1.012 58 T CA -0.543 61.568 62.100 0.018 0.000 0.982 58 T CB 2.086 70.960 68.868 0.009 0.000 1.018 58 T HN 0.065 nan 8.240 nan 0.000 0.451 59 A N 2.833 125.712 122.820 0.098 0.000 2.402 59 A HA 0.697 5.018 4.320 0.001 0.000 0.291 59 A C -1.729 175.988 177.584 0.222 0.000 1.051 59 A CA -0.790 51.319 52.037 0.120 0.000 0.716 59 A CB 1.396 20.438 19.000 0.070 0.000 1.223 59 A HN 0.845 nan 8.150 nan 0.000 0.425 60 W N 4.348 125.661 121.300 0.022 0.000 2.756 60 W HA 0.420 5.080 4.660 0.001 0.000 0.333 60 W C -0.191 176.372 176.519 0.074 0.000 1.025 60 W CA -0.593 56.775 57.345 0.037 0.000 1.246 60 W CB 0.924 30.400 29.460 0.026 0.000 1.358 60 W HN 0.966 nan 8.180 nan 0.000 0.444 61 R N 2.672 122.883 120.500 -0.483 0.000 3.502 61 R HA -0.245 4.095 4.340 0.001 0.000 0.266 61 R C 1.042 177.356 176.300 0.023 0.000 1.077 61 R CA 0.877 56.808 56.100 -0.281 0.000 0.718 61 R CB -1.806 28.362 30.300 -0.221 0.000 1.120 61 R HN 0.482 nan 8.270 nan 0.000 0.457 62 A N 0.147 122.977 122.820 0.017 0.000 2.121 62 A HA -0.113 4.208 4.320 0.001 0.000 0.218 62 A C 1.249 178.882 177.584 0.081 0.000 1.154 62 A CA 1.218 53.300 52.037 0.074 0.000 0.679 62 A CB 0.126 19.161 19.000 0.059 0.000 0.795 62 A HN 0.320 nan 8.150 nan 0.000 0.458 63 D N -0.070 120.356 120.400 0.043 0.000 2.402 63 D HA 0.114 4.755 4.640 0.001 0.000 0.216 63 D C -0.099 176.216 176.300 0.025 0.000 1.128 63 D CA 0.054 54.072 54.000 0.031 0.000 0.833 63 D CB 0.315 41.114 40.800 -0.003 0.000 0.971 63 D HN 0.573 nan 8.370 nan 0.000 0.503 64 E N 0.892 121.132 120.200 0.066 0.000 2.283 64 E HA 0.342 4.692 4.350 0.001 0.000 0.271 64 E C 0.202 176.805 176.600 0.005 0.000 1.031 64 E CA -0.560 55.832 56.400 -0.013 0.000 0.868 64 E CB 1.878 31.535 29.700 -0.072 0.000 1.094 64 E HN -0.136 nan 8.360 nan 0.000 0.401 65 R N 1.593 121.982 120.500 -0.184 0.000 2.441 65 R HA 0.387 4.728 4.340 0.001 0.000 0.284 65 R C -0.793 175.223 176.300 -0.474 0.000 1.070 65 R CA 0.045 56.038 56.100 -0.179 0.000 1.047 65 R CB 0.481 30.685 30.300 -0.160 0.000 1.016 65 R HN 0.325 nan 8.270 nan 0.000 0.477 66 F N 1.966 121.811 119.950 -0.174 0.000 2.588 66 F HA 0.353 4.880 4.527 0.001 0.000 0.310 66 F C -2.109 173.501 175.800 -0.316 0.000 1.082 66 F CA -2.848 55.017 58.000 -0.226 0.000 0.929 66 F CB 1.943 40.767 39.000 -0.293 0.000 1.254 66 F HN 0.299 nan 8.300 nan 0.000 0.455 67 P HA 0.205 nan 4.420 nan 0.000 0.267 67 P C 0.501 177.721 177.300 -0.134 0.000 1.205 67 P CA 0.132 63.194 63.100 -0.064 0.000 0.765 67 P CB 0.599 32.304 31.700 0.007 0.000 0.828 68 M N 2.107 121.646 119.600 -0.101 0.000 2.254 68 M HA -0.087 4.393 4.480 0.001 0.000 0.265 68 M C 0.929 177.349 176.300 0.199 0.000 1.066 68 M CA 1.341 56.647 55.300 0.011 0.000 1.123 68 M CB -0.469 32.194 32.600 0.106 0.000 1.388 68 M HN 0.448 nan 8.290 nan 0.000 0.425 69 M N -1.568 118.123 119.600 0.152 0.000 7.319 69 M HA -0.352 4.128 4.480 0.001 0.000 0.104 69 M C 1.049 177.539 176.300 0.316 0.000 0.480 69 M CA 1.214 56.629 55.300 0.191 0.000 1.311 69 M CB -1.344 31.359 32.600 0.173 0.000 0.421 69 M HN 0.023 nan 8.290 nan 0.000 0.175 70 S N -0.160 115.688 115.700 0.246 0.000 2.547 70 S HA -0.074 4.397 4.470 0.001 0.000 0.235 70 S C 1.561 176.222 174.600 0.101 0.000 0.980 70 S CA 1.426 59.746 58.200 0.199 0.000 0.941 70 S CB -0.753 62.503 63.200 0.095 0.000 0.763 70 S HN 0.790 nan 8.310 nan 0.000 0.532 71 T N 0.376 115.041 114.554 0.184 0.000 3.007 71 T HA -0.114 4.236 4.350 0.001 0.000 0.270 71 T C 1.533 176.311 174.700 0.129 0.000 1.107 71 T CA 0.795 62.983 62.100 0.147 0.000 1.118 71 T CB -0.852 68.162 68.868 0.244 0.000 0.889 71 T HN 0.581 nan 8.240 nan 0.000 0.506 72 F N 1.839 121.838 119.950 0.082 0.000 2.333 72 F HA 0.228 4.756 4.527 0.001 0.000 0.300 72 F C 1.881 177.700 175.800 0.032 0.000 1.083 72 F CA 0.330 58.362 58.000 0.053 0.000 1.395 72 F CB -0.502 38.510 39.000 0.020 0.000 1.056 72 F HN 0.041 nan 8.300 nan 0.000 0.529 73 K N 0.857 120.739 120.400 -0.863 0.000 2.209 73 K HA -0.074 4.246 4.320 0.001 0.000 0.204 73 K C 2.004 178.408 176.600 -0.326 0.000 1.048 73 K CA 1.298 57.102 56.287 -0.805 0.000 0.940 73 K CB -0.304 31.812 32.500 -0.641 0.000 0.729 73 K HN 0.294 nan 8.250 nan 0.000 0.451 74 V N 0.414 120.239 119.914 -0.148 0.000 2.307 74 V HA -0.205 3.916 4.120 0.001 0.000 0.245 74 V C 2.129 178.243 176.094 0.034 0.000 1.045 74 V CA 1.404 63.694 62.300 -0.017 0.000 1.024 74 V CB -0.239 31.613 31.823 0.048 0.000 0.651 74 V HN 0.071 nan 8.190 nan 0.000 0.449 75 V N -0.038 119.916 119.914 0.067 0.000 2.343 75 V HA -0.239 3.881 4.120 0.001 0.000 0.247 75 V C 2.416 178.557 176.094 0.078 0.000 1.051 75 V CA 1.997 64.383 62.300 0.144 0.000 1.036 75 V CB -0.623 31.322 31.823 0.205 0.000 0.654 75 V HN 0.532 nan 8.190 nan 0.000 0.451 76 L N 0.191 121.425 121.223 0.017 0.000 2.013 76 L HA -0.227 4.113 4.340 0.001 0.000 0.212 76 L C 2.309 179.113 176.870 -0.111 0.000 1.073 76 L CA 2.410 57.223 54.840 -0.045 0.000 0.753 76 L CB -0.969 41.032 42.059 -0.097 0.000 0.890 76 L HN 0.364 nan 8.230 nan 0.000 0.432 77 c N 0.100 118.644 118.600 -0.093 0.000 2.448 77 c HA 0.082 4.652 4.570 0.001 0.000 0.280 77 c C 2.715 176.837 174.090 0.053 0.000 1.398 77 c CA 0.319 56.624 56.329 -0.039 0.000 1.774 77 c CB -1.904 40.549 42.510 -0.096 0.000 1.888 77 c HN 0.789 nan 8.230 nan 0.000 0.519 78 G N 0.554 109.377 108.800 0.039 0.000 2.408 78 G HA2 -0.013 3.948 3.960 0.001 0.000 0.217 78 G HA3 -0.013 3.948 3.960 0.001 0.000 0.217 78 G C 1.849 176.631 174.900 -0.196 0.000 1.150 78 G CA 0.951 46.091 45.100 0.065 0.000 0.776 78 G HN 0.576 nan 8.290 nan 0.000 0.542 79 A N 0.176 122.641 122.820 -0.592 0.000 1.898 79 A HA 0.132 4.452 4.320 0.001 0.000 0.216 79 A C 2.583 179.892 177.584 -0.459 0.000 1.181 79 A CA 1.635 52.970 52.037 -1.169 0.000 0.620 79 A CB -0.551 17.769 19.000 -1.133 0.000 0.819 79 A HN 0.226 nan 8.150 nan 0.000 0.442 80 V N 0.203 119.978 119.914 -0.231 0.000 2.295 80 V HA -0.269 3.851 4.120 0.001 0.000 0.246 80 V C 2.556 178.635 176.094 -0.025 0.000 1.049 80 V CA 2.019 64.265 62.300 -0.091 0.000 1.024 80 V CB -0.782 31.019 31.823 -0.037 0.000 0.648 80 V HN 0.574 nan 8.190 nan 0.000 0.447 81 L N 0.010 121.244 121.223 0.019 0.000 2.131 81 L HA -0.154 4.187 4.340 0.001 0.000 0.210 81 L C 2.689 179.577 176.870 0.030 0.000 1.092 81 L CA 1.419 56.292 54.840 0.055 0.000 0.759 81 L CB -0.755 41.355 42.059 0.086 0.000 0.903 81 L HN 0.365 nan 8.230 nan 0.000 0.435 82 A N 0.169 122.993 122.820 0.007 0.000 1.933 82 A HA -0.203 4.117 4.320 0.001 0.000 0.218 82 A C 2.383 179.990 177.584 0.039 0.000 1.175 82 A CA 1.447 53.522 52.037 0.063 0.000 0.628 82 A CB -0.419 18.672 19.000 0.152 0.000 0.814 82 A HN 0.319 nan 8.150 nan 0.000 0.444 83 R N -0.762 119.735 120.500 -0.004 0.000 2.092 83 R HA -0.060 4.281 4.340 0.001 0.000 0.231 83 R C 2.003 178.315 176.300 0.021 0.000 1.119 83 R CA 1.339 57.444 56.100 0.009 0.000 0.970 83 R CB -0.480 29.814 30.300 -0.010 0.000 0.864 83 R HN 0.390 nan 8.270 nan 0.000 0.440 84 V N 1.491 121.419 119.914 0.023 0.000 2.295 84 V HA -0.244 3.877 4.120 0.001 0.000 0.246 84 V C 1.521 177.631 176.094 0.026 0.000 1.049 84 V CA 1.928 64.244 62.300 0.028 0.000 1.024 84 V CB -0.417 31.427 31.823 0.035 0.000 0.648 84 V HN 0.261 nan 8.190 nan 0.000 0.447 85 D N 0.651 121.069 120.400 0.030 0.000 2.149 85 D HA -0.129 4.511 4.640 0.001 0.000 0.198 85 D C 2.075 178.394 176.300 0.031 0.000 0.990 85 D CA 1.682 55.700 54.000 0.030 0.000 0.839 85 D CB -0.282 40.542 40.800 0.039 0.000 0.948 85 D HN 0.472 nan 8.370 nan 0.000 0.460 86 A N -0.417 122.424 122.820 0.036 0.000 2.206 86 A HA 0.337 4.658 4.320 0.001 0.000 0.211 86 A C 1.820 179.420 177.584 0.028 0.000 1.158 86 A CA 1.300 53.358 52.037 0.034 0.000 0.761 86 A CB -0.245 18.780 19.000 0.042 0.000 0.801 86 A HN 0.284 nan 8.150 nan 0.000 0.473 87 G N -0.791 108.024 108.800 0.025 0.000 2.143 87 G HA2 -0.220 3.740 3.960 0.001 0.000 0.249 87 G HA3 -0.220 3.740 3.960 0.001 0.000 0.249 87 G C 0.250 175.164 174.900 0.023 0.000 0.981 87 G CA 0.480 45.593 45.100 0.022 0.000 0.665 87 G HN 0.461 nan 8.290 nan 0.000 0.528 88 D N 0.051 120.466 120.400 0.024 0.000 2.349 88 D HA 0.324 4.964 4.640 0.001 0.000 0.214 88 D C 0.857 177.170 176.300 0.023 0.000 1.063 88 D CA 0.988 55.002 54.000 0.024 0.000 0.847 88 D CB 0.820 41.635 40.800 0.025 0.000 0.933 88 D HN 0.599 nan 8.370 nan 0.000 0.513 89 E N 0.063 120.277 120.200 0.023 0.000 2.423 89 E HA 0.319 4.670 4.350 0.001 0.000 0.280 89 E C -1.770 174.847 176.600 0.027 0.000 1.030 89 E CA -0.559 55.855 56.400 0.024 0.000 0.812 89 E CB 1.474 31.186 29.700 0.020 0.000 1.313 89 E HN -0.234 nan 8.360 nan 0.000 0.456 90 Q N 2.186 122.004 119.800 0.029 0.000 2.323 90 Q HA 0.431 4.771 4.340 0.001 0.000 0.271 90 Q C 0.327 176.351 176.000 0.040 0.000 1.048 90 Q CA -0.490 55.332 55.803 0.032 0.000 0.792 90 Q CB 2.036 30.790 28.738 0.027 0.000 1.280 90 Q HN 0.551 nan 8.270 nan 0.000 0.441 91 L N 1.233 122.488 121.223 0.053 0.000 2.275 91 L HA -0.169 4.171 4.340 0.001 0.000 0.215 91 L C 1.130 178.033 176.870 0.055 0.000 1.119 91 L CA 1.167 56.053 54.840 0.077 0.000 0.790 91 L CB 0.020 42.144 42.059 0.108 0.000 0.919 91 L HN 0.716 nan 8.230 nan 0.000 0.443 92 E N -0.313 119.909 120.200 0.037 0.000 2.285 92 E HA -0.070 4.280 4.350 0.001 0.000 0.194 92 E C 0.936 177.547 176.600 0.018 0.000 0.997 92 E CA 0.035 56.450 56.400 0.025 0.000 0.845 92 E CB -0.015 29.698 29.700 0.022 0.000 0.782 92 E HN 0.190 nan 8.360 nan 0.000 0.491 93 R N 1.817 122.330 120.500 0.021 0.000 2.480 93 R HA -0.029 4.311 4.340 0.001 0.000 0.303 93 R C -0.323 175.978 176.300 0.001 0.000 0.985 93 R CA 0.116 56.227 56.100 0.019 0.000 1.051 93 R CB 0.264 30.579 30.300 0.025 0.000 0.935 93 R HN -0.217 nan 8.270 nan 0.000 0.410 94 K N 4.949 125.346 120.400 -0.005 0.000 2.234 94 K HA 0.225 4.545 4.320 0.001 0.000 0.282 94 K C -0.696 175.841 176.600 -0.105 0.000 1.039 94 K CA -0.165 56.075 56.287 -0.079 0.000 0.928 94 K CB 0.709 33.158 32.500 -0.085 0.000 1.039 94 K HN 0.498 nan 8.250 nan 0.000 0.470 95 I N 5.248 125.732 120.570 -0.143 0.000 2.354 95 I HA 0.217 4.387 4.170 0.001 0.000 0.292 95 I C -0.111 175.910 176.117 -0.160 0.000 0.989 95 I CA -0.852 60.417 61.300 -0.050 0.000 1.188 95 I CB 1.102 39.134 38.000 0.054 0.000 1.342 95 I HN 0.562 nan 8.210 nan 0.000 0.457 96 H N 6.483 125.603 119.070 0.083 0.000 2.458 96 H HA 0.431 4.988 4.556 0.001 0.000 0.330 96 H C -1.076 174.282 175.328 0.050 0.000 1.111 96 H CA -0.238 55.790 56.048 -0.033 0.000 1.245 96 H CB 1.706 31.434 29.762 -0.057 0.000 1.456 96 H HN 0.502 nan 8.280 nan 0.000 0.488 97 Y N -0.331 120.020 120.300 0.085 0.000 2.665 97 Y HA 0.667 5.217 4.550 0.001 0.000 0.336 97 Y C -0.419 175.510 175.900 0.048 0.000 1.085 97 Y CA -1.421 56.709 58.100 0.050 0.000 1.096 97 Y CB 1.207 39.679 38.460 0.019 0.000 1.301 97 Y HN 0.326 nan 8.280 nan 0.000 0.493 98 R N 0.068 120.683 120.500 0.191 0.000 2.873 98 R HA 0.294 4.635 4.340 0.001 0.000 0.264 98 R C 0.673 177.058 176.300 0.141 0.000 1.026 98 R CA -0.978 55.178 56.100 0.094 0.000 1.002 98 R CB 1.756 32.091 30.300 0.060 0.000 1.174 98 R HN 0.915 nan 8.270 nan 0.000 0.488 99 Q N 1.129 120.976 119.800 0.078 0.000 2.170 99 Q HA -0.235 4.105 4.340 0.001 0.000 0.203 99 Q C 1.625 177.661 176.000 0.060 0.000 0.976 99 Q CA 1.885 57.733 55.803 0.076 0.000 0.858 99 Q CB 0.238 28.999 28.738 0.038 0.000 0.907 99 Q HN 0.596 nan 8.270 nan 0.000 0.433 100 Q N -0.693 119.133 119.800 0.043 0.000 2.364 100 Q HA -0.154 4.186 4.340 0.001 0.000 0.207 100 Q C 0.511 176.522 176.000 0.017 0.000 0.970 100 Q CA 1.252 57.068 55.803 0.022 0.000 0.888 100 Q CB 0.111 28.855 28.738 0.010 0.000 0.951 100 Q HN 0.347 nan 8.270 nan 0.000 0.469 101 D N 0.937 121.364 120.400 0.044 0.000 2.347 101 D HA 0.108 4.748 4.640 0.001 0.000 0.213 101 D C 0.402 176.703 176.300 0.002 0.000 0.985 101 D CA 0.263 54.275 54.000 0.020 0.000 0.879 101 D CB 0.224 41.062 40.800 0.063 0.000 0.919 101 D HN 0.274 nan 8.370 nan 0.000 0.526 102 L N 1.445 122.685 121.223 0.028 0.000 2.426 102 L HA 0.180 4.521 4.340 0.001 0.000 0.271 102 L C 0.585 177.459 176.870 0.005 0.000 1.169 102 L CA -0.477 54.369 54.840 0.009 0.000 0.836 102 L CB 1.091 43.170 42.059 0.034 0.000 1.112 102 L HN -0.180 nan 8.230 nan 0.000 0.465 103 V N -1.477 118.441 119.914 0.007 0.000 3.166 103 V HA 0.450 4.570 4.120 0.001 0.000 0.317 103 V C -0.275 175.848 176.094 0.048 0.000 1.136 103 V CA -1.131 61.187 62.300 0.029 0.000 1.035 103 V CB 1.746 33.597 31.823 0.046 0.000 1.110 103 V HN 0.618 nan 8.190 nan 0.000 0.450 104 D N 1.027 121.470 120.400 0.072 0.000 2.531 104 D HA 0.070 4.710 4.640 0.001 0.000 0.239 104 D C -0.393 176.018 176.300 0.184 0.000 1.144 104 D CA 1.210 55.275 54.000 0.107 0.000 0.869 104 D CB -0.565 40.296 40.800 0.102 0.000 1.160 104 D HN 1.020 nan 8.370 nan 0.000 0.484 105 Y N 2.071 122.383 120.300 0.020 0.000 2.883 105 Y HA -0.249 4.302 4.550 0.001 0.000 0.071 105 Y C -0.995 174.912 175.900 0.011 0.000 2.067 105 Y CA 0.500 58.611 58.100 0.017 0.000 1.096 105 Y CB -1.409 37.064 38.460 0.021 0.000 1.764 105 Y HN 0.300 nan 8.280 nan 0.000 0.309 106 S N 6.773 122.257 115.700 -0.360 0.000 2.399 106 S HA 0.220 4.691 4.470 0.001 0.000 0.198 106 S C -1.318 173.098 174.600 -0.307 0.000 1.294 106 S CA -0.093 57.928 58.200 -0.298 0.000 1.237 106 S CB 1.100 64.226 63.200 -0.124 0.000 1.286 106 S HN 0.581 nan 8.310 nan 0.000 0.404 107 P HA -0.096 nan 4.420 nan 0.000 0.218 107 P C 1.160 178.375 177.300 -0.143 0.000 1.148 107 P CA 1.069 63.995 63.100 -0.290 0.000 0.822 107 P CB 0.173 31.674 31.700 -0.332 0.000 0.784 108 V N 0.654 120.497 119.914 -0.119 0.000 2.581 108 V HA -0.088 4.032 4.120 0.001 0.000 0.240 108 V C 2.941 179.090 176.094 0.093 0.000 1.054 108 V CA 1.836 64.137 62.300 0.002 0.000 1.076 108 V CB -1.349 30.479 31.823 0.008 0.000 0.748 108 V HN 0.216 nan 8.190 nan 0.000 0.474 109 S N 1.953 117.674 115.700 0.035 0.000 2.419 109 S HA -0.258 4.213 4.470 0.001 0.000 0.233 109 S C 1.779 176.497 174.600 0.197 0.000 1.016 109 S CA 1.609 59.883 58.200 0.123 0.000 0.974 109 S CB -0.619 62.505 63.200 -0.127 0.000 0.786 109 S HN 0.869 nan 8.310 nan 0.000 0.492 110 E N 1.646 121.881 120.200 0.058 0.000 2.409 110 E HA -0.087 4.264 4.350 0.001 0.000 0.198 110 E C 1.531 178.127 176.600 -0.006 0.000 1.024 110 E CA 0.737 57.165 56.400 0.047 0.000 0.861 110 E CB -0.312 29.383 29.700 -0.010 0.000 0.788 110 E HN 0.555 nan 8.360 nan 0.000 0.521 111 K N -0.001 120.351 120.400 -0.081 0.000 2.404 111 K HA 0.074 4.395 4.320 0.001 0.000 0.194 111 K C 0.317 176.612 176.600 -0.509 0.000 1.023 111 K CA 0.189 56.302 56.287 -0.289 0.000 1.094 111 K CB 0.339 32.606 32.500 -0.387 0.000 0.841 111 K HN 0.274 nan 8.250 nan 0.000 0.523 112 H N 0.289 119.390 119.070 0.052 0.000 2.562 112 H HA 0.168 4.725 4.556 0.001 0.000 0.249 112 H C 1.084 176.311 175.328 -0.169 0.000 1.195 112 H CA -0.138 55.907 56.048 -0.004 0.000 0.938 112 H CB 0.376 30.172 29.762 0.058 0.000 1.891 112 H HN 0.047 nan 8.280 nan 0.000 0.595 113 L N -0.157 121.013 121.223 -0.088 0.000 2.141 113 L HA -0.061 4.279 4.340 0.001 0.000 0.209 113 L C 2.469 179.249 176.870 -0.149 0.000 1.094 113 L CA 1.202 55.926 54.840 -0.194 0.000 0.763 113 L CB -0.057 41.958 42.059 -0.074 0.000 0.908 113 L HN 0.291 nan 8.230 nan 0.000 0.437 114 A N 0.129 122.909 122.820 -0.066 0.000 1.935 114 A HA -0.133 4.188 4.320 0.001 0.000 0.214 114 A C 1.800 179.400 177.584 0.028 0.000 1.178 114 A CA 1.385 53.407 52.037 -0.025 0.000 0.640 114 A CB -0.149 18.843 19.000 -0.015 0.000 0.825 114 A HN 0.539 nan 8.150 nan 0.000 0.447 115 D N -1.943 118.492 120.400 0.057 0.000 2.407 115 D HA 0.340 4.980 4.640 0.001 0.000 0.208 115 D C 0.980 177.305 176.300 0.043 0.000 1.083 115 D CA 0.839 54.907 54.000 0.112 0.000 0.844 115 D CB -0.317 40.555 40.800 0.120 0.000 0.967 115 D HN 0.832 nan 8.370 nan 0.000 0.506 116 G N 0.473 109.209 108.800 -0.107 0.000 2.828 116 G HA2 -0.123 3.837 3.960 0.001 0.000 0.463 116 G HA3 -0.123 3.837 3.960 0.001 0.000 0.463 116 G C -0.745 174.056 174.900 -0.165 0.000 1.394 116 G CA -0.079 44.823 45.100 -0.329 0.000 0.862 116 G HN 0.259 nan 8.290 nan 0.000 0.540 117 M N 0.509 120.053 119.600 -0.093 0.000 2.484 117 M HA 0.481 4.961 4.480 0.001 0.000 0.289 117 M C 0.659 176.902 176.300 -0.094 0.000 1.206 117 M CA -0.363 54.872 55.300 -0.110 0.000 0.892 117 M CB 2.660 35.243 32.600 -0.028 0.000 1.712 117 M HN 1.127 nan 8.290 nan 0.000 0.462 118 T N -1.139 113.361 114.554 -0.091 0.000 2.828 118 T HA 0.276 4.627 4.350 0.001 0.000 0.290 118 T C 1.072 175.752 174.700 -0.033 0.000 1.019 118 T CA -0.836 61.235 62.100 -0.049 0.000 1.031 118 T CB 0.887 69.742 68.868 -0.022 0.000 1.001 118 T HN 0.414 nan 8.240 nan 0.000 0.531 119 V N 2.507 122.415 119.914 -0.010 0.000 2.332 119 V HA -0.066 4.055 4.120 0.001 0.000 0.248 119 V C 2.870 178.964 176.094 -0.000 0.000 1.055 119 V CA 2.441 64.735 62.300 -0.010 0.000 1.038 119 V CB -1.538 30.294 31.823 0.014 0.000 0.651 119 V HN 1.130 nan 8.190 nan 0.000 0.450 120 G N -0.927 107.916 108.800 0.072 0.000 2.418 120 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 120 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 120 G C 1.479 176.428 174.900 0.083 0.000 1.158 120 G CA 0.783 46.001 45.100 0.197 0.000 0.771 120 G HN 0.555 nan 8.290 nan 0.000 0.545 121 E N -0.101 120.106 120.200 0.011 0.000 2.110 121 E HA -0.041 4.310 4.350 0.001 0.000 0.193 121 E C 2.572 179.090 176.600 -0.136 0.000 0.988 121 E CA 0.428 56.798 56.400 -0.051 0.000 0.804 121 E CB -0.153 29.497 29.700 -0.083 0.000 0.745 121 E HN 0.398 nan 8.360 nan 0.000 0.458 122 L N 0.112 121.247 121.223 -0.147 0.000 2.046 122 L HA -0.231 4.110 4.340 0.001 0.000 0.208 122 L C 2.624 179.306 176.870 -0.313 0.000 1.077 122 L CA 0.774 55.499 54.840 -0.192 0.000 0.747 122 L CB -0.343 41.624 42.059 -0.153 0.000 0.896 122 L HN 0.302 nan 8.230 nan 0.000 0.432 123 c N -0.476 117.855 118.600 -0.449 0.000 2.446 123 c HA -0.122 4.448 4.570 0.001 0.000 0.277 123 c C 3.138 176.594 174.090 -1.055 0.000 1.275 123 c CA 0.700 56.521 56.329 -0.846 0.000 1.727 123 c CB -0.887 40.792 42.510 -1.385 0.000 2.010 123 c HN 0.618 nan 8.230 nan 0.000 0.486 124 A N 0.297 122.573 122.820 -0.905 0.000 1.902 124 A HA 0.022 4.343 4.320 0.001 0.000 0.217 124 A C 2.338 179.727 177.584 -0.325 0.000 1.181 124 A CA 2.123 53.791 52.037 -0.614 0.000 0.623 124 A CB -0.843 18.082 19.000 -0.125 0.000 0.818 124 A HN 0.586 nan 8.150 nan 0.000 0.443 125 A N -0.243 122.426 122.820 -0.252 0.000 1.898 125 A HA 0.207 4.528 4.320 0.001 0.000 0.216 125 A C 2.497 179.975 177.584 -0.177 0.000 1.181 125 A CA 1.956 53.895 52.037 -0.165 0.000 0.620 125 A CB -0.964 17.957 19.000 -0.133 0.000 0.819 125 A HN 1.019 nan 8.150 nan 0.000 0.442 126 A N -0.203 122.469 122.820 -0.246 0.000 1.902 126 A HA -0.045 4.275 4.320 0.001 0.000 0.217 126 A C 2.126 179.582 177.584 -0.213 0.000 1.181 126 A CA 1.604 53.505 52.037 -0.226 0.000 0.623 126 A CB -0.496 18.332 19.000 -0.288 0.000 0.818 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -0.503 119.904 120.570 -0.272 0.000 2.400 127 I HA -0.127 4.043 4.170 0.001 0.000 0.248 127 I C 2.692 178.758 176.117 -0.085 0.000 1.109 127 I CA 1.662 62.854 61.300 -0.180 0.000 1.425 127 I CB -0.264 37.627 38.000 -0.183 0.000 1.094 127 I HN 0.512 nan 8.210 nan 0.000 0.425 128 T N -2.061 112.442 114.554 -0.085 0.000 3.067 128 T HA 0.073 4.423 4.350 0.001 0.000 0.257 128 T C 1.458 176.161 174.700 0.006 0.000 1.105 128 T CA 0.518 62.610 62.100 -0.014 0.000 1.104 128 T CB 0.278 69.153 68.868 0.012 0.000 0.925 128 T HN 0.047 nan 8.240 nan 0.000 0.498 129 M N 0.204 119.803 119.600 -0.001 0.000 2.300 129 M HA 0.424 4.904 4.480 0.001 0.000 0.313 129 M C 0.998 177.391 176.300 0.154 0.000 0.988 129 M CA 0.035 55.368 55.300 0.056 0.000 1.012 129 M CB 0.074 32.675 32.600 0.002 0.000 1.586 129 M HN 0.355 nan 8.290 nan 0.000 0.562 130 S N 2.537 118.290 115.700 0.088 0.000 3.587 130 S HA -0.136 4.335 4.470 0.001 0.000 0.337 130 S C 0.100 174.834 174.600 0.224 0.000 1.119 130 S CA 0.493 58.774 58.200 0.136 0.000 0.976 130 S CB -1.250 62.047 63.200 0.162 0.000 0.922 130 S HN 0.643 nan 8.310 nan 0.000 0.503 131 D N 0.961 121.382 120.400 0.034 0.000 2.412 131 D HA 0.080 4.721 4.640 0.001 0.000 0.257 131 D C 1.295 177.587 176.300 -0.014 0.000 1.217 131 D CA -0.040 53.909 54.000 -0.085 0.000 0.897 131 D CB 0.306 41.015 40.800 -0.153 0.000 1.132 131 D HN 0.396 nan 8.370 nan 0.000 0.493 132 N N 2.009 120.743 118.700 0.056 0.000 2.216 132 N HA -0.107 4.634 4.740 0.001 0.000 0.183 132 N C 1.581 177.120 175.510 0.047 0.000 1.017 132 N CA 0.584 53.695 53.050 0.101 0.000 0.861 132 N CB 0.078 38.666 38.487 0.169 0.000 0.986 132 N HN 0.300 nan 8.380 nan 0.000 0.428 133 S N 0.992 116.674 115.700 -0.031 0.000 2.387 133 S HA 0.017 4.487 4.470 0.001 0.000 0.226 133 S C 2.131 176.648 174.600 -0.139 0.000 1.026 133 S CA 0.868 59.018 58.200 -0.084 0.000 0.972 133 S CB -0.151 62.959 63.200 -0.150 0.000 0.814 133 S HN 0.450 nan 8.310 nan 0.000 0.477 134 A N 1.858 124.582 122.820 -0.161 0.000 1.908 134 A HA 0.048 4.369 4.320 0.001 0.000 0.218 134 A C 2.373 179.892 177.584 -0.108 0.000 1.181 134 A CA 1.765 53.694 52.037 -0.180 0.000 0.627 134 A CB -1.159 17.735 19.000 -0.177 0.000 0.818 134 A HN 0.513 nan 8.150 nan 0.000 0.445 135 A N 0.146 122.933 122.820 -0.055 0.000 1.908 135 A HA -0.217 4.104 4.320 0.001 0.000 0.218 135 A C 1.944 179.605 177.584 0.128 0.000 1.181 135 A CA 1.939 53.979 52.037 0.005 0.000 0.627 135 A CB -0.650 18.383 19.000 0.055 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.445 136 N N 0.037 118.841 118.700 0.174 0.000 2.188 136 N HA -0.063 4.678 4.740 0.001 0.000 0.184 136 N C 1.638 177.295 175.510 0.246 0.000 1.018 136 N CA 1.209 54.449 53.050 0.315 0.000 0.858 136 N CB -0.495 38.158 38.487 0.276 0.000 0.989 136 N HN 0.513 nan 8.380 nan 0.000 0.426 137 L N 0.419 121.681 121.223 0.065 0.000 2.046 137 L HA -0.117 4.223 4.340 0.001 0.000 0.208 137 L C 2.146 179.048 176.870 0.054 0.000 1.077 137 L CA 0.854 55.707 54.840 0.023 0.000 0.747 137 L CB -0.415 41.581 42.059 -0.105 0.000 0.896 137 L HN 0.128 nan 8.230 nan 0.000 0.432 138 L N -1.039 120.196 121.223 0.019 0.000 2.056 138 L HA -0.228 4.112 4.340 0.001 0.000 0.207 138 L C 2.514 179.408 176.870 0.040 0.000 1.078 138 L CA 0.575 55.416 54.840 0.001 0.000 0.749 138 L CB -0.455 41.568 42.059 -0.060 0.000 0.901 138 L HN 0.230 nan 8.230 nan 0.000 0.433 139 L N 0.280 121.559 121.223 0.092 0.000 2.042 139 L HA -0.181 4.159 4.340 0.001 0.000 0.210 139 L C 2.639 179.557 176.870 0.080 0.000 1.076 139 L CA 2.050 56.911 54.840 0.035 0.000 0.749 139 L CB -0.861 41.169 42.059 -0.048 0.000 0.893 139 L HN 0.180 nan 8.230 nan 0.000 0.432 140 A N -1.318 121.675 122.820 0.288 0.000 1.902 140 A HA -0.234 4.086 4.320 0.001 0.000 0.217 140 A C 2.342 180.014 177.584 0.146 0.000 1.181 140 A CA 2.279 54.508 52.037 0.319 0.000 0.623 140 A CB -1.304 17.865 19.000 0.283 0.000 0.818 140 A HN 0.612 nan 8.150 nan 0.000 0.443 141 T N -1.642 112.966 114.554 0.090 0.000 2.929 141 T HA -0.081 4.269 4.350 0.001 0.000 0.271 141 T C 1.304 176.019 174.700 0.025 0.000 1.085 141 T CA 1.635 63.765 62.100 0.049 0.000 1.125 141 T CB -0.838 68.046 68.868 0.026 0.000 0.874 141 T HN 0.880 nan 8.240 nan 0.000 0.494 142 V N -2.359 117.559 119.914 0.007 0.000 3.444 142 V HA 0.726 4.847 4.120 0.001 0.000 0.308 142 V C 1.460 177.554 176.094 -0.000 0.000 1.371 142 V CA -0.075 62.212 62.300 -0.021 0.000 1.141 142 V CB -0.873 30.903 31.823 -0.080 0.000 1.037 142 V HN 0.759 nan 8.190 nan 0.000 0.433 143 G N -1.034 107.783 108.800 0.029 0.000 2.130 143 G HA2 0.235 4.196 3.960 0.001 0.000 0.216 143 G HA3 0.235 4.196 3.960 0.001 0.000 0.216 143 G C 1.077 175.982 174.900 0.009 0.000 0.999 143 G CA 0.064 45.187 45.100 0.038 0.000 0.686 143 G HN 2.278 nan 8.290 nan 0.000 0.515 144 G N -0.829 107.943 108.800 -0.047 0.000 2.752 144 G HA2 0.041 4.002 3.960 0.001 0.000 0.234 144 G HA3 0.041 4.002 3.960 0.001 0.000 0.234 144 G C -0.744 173.914 174.900 -0.402 0.000 1.367 144 G CA 0.294 45.200 45.100 -0.324 0.000 0.879 144 G HN 0.621 nan 8.290 nan 0.000 0.563 145 P HA -0.086 nan 4.420 nan 0.000 0.216 145 P C 2.279 179.456 177.300 -0.205 0.000 1.153 145 P CA 3.234 66.076 63.100 -0.430 0.000 0.858 145 P CB -0.148 31.261 31.700 -0.485 0.000 0.789 146 A N -0.442 122.295 122.820 -0.137 0.000 1.898 146 A HA -0.064 4.257 4.320 0.001 0.000 0.216 146 A C 2.484 180.052 177.584 -0.026 0.000 1.181 146 A CA 2.006 54.008 52.037 -0.058 0.000 0.620 146 A CB -1.826 17.161 19.000 -0.022 0.000 0.819 146 A HN 0.283 nan 8.150 nan 0.000 0.442 147 G N -0.378 108.405 108.800 -0.028 0.000 2.408 147 G HA2 -0.108 3.852 3.960 0.001 0.000 0.217 147 G HA3 -0.108 3.852 3.960 0.001 0.000 0.217 147 G C 1.462 176.388 174.900 0.043 0.000 1.150 147 G CA 1.160 46.267 45.100 0.011 0.000 0.776 147 G HN 0.453 nan 8.290 nan 0.000 0.542 148 L N 0.946 122.171 121.223 0.003 0.000 2.093 148 L HA 0.062 4.403 4.340 0.001 0.000 0.208 148 L C 2.857 179.804 176.870 0.128 0.000 1.085 148 L CA 2.245 57.127 54.840 0.070 0.000 0.755 148 L CB -0.833 41.237 42.059 0.018 0.000 0.904 148 L HN 0.155 nan 8.230 nan 0.000 0.435 149 T N -0.264 114.316 114.554 0.043 0.000 2.821 149 T HA -0.118 4.233 4.350 0.001 0.000 0.267 149 T C 1.906 176.636 174.700 0.050 0.000 1.046 149 T CA 1.199 63.320 62.100 0.034 0.000 1.139 149 T CB -0.429 68.431 68.868 -0.012 0.000 0.871 149 T HN 0.500 nan 8.240 nan 0.000 0.454 150 A N 1.057 123.913 122.820 0.060 0.000 1.933 150 A HA -0.019 4.301 4.320 0.001 0.000 0.218 150 A C 1.988 179.624 177.584 0.087 0.000 1.175 150 A CA 1.253 53.324 52.037 0.058 0.000 0.628 150 A CB -0.921 18.114 19.000 0.058 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 0.583 120.534 119.950 0.002 0.000 2.134 151 F HA -0.135 4.392 4.527 0.001 0.000 0.299 151 F C 1.827 177.636 175.800 0.015 0.000 1.097 151 F CA 1.671 59.678 58.000 0.012 0.000 1.264 151 F CB -0.348 38.662 39.000 0.017 0.000 1.001 151 F HN 0.142 nan 8.300 nan 0.000 0.479 152 L N 0.098 121.307 121.223 -0.023 0.000 2.042 152 L HA -0.236 4.104 4.340 0.001 0.000 0.210 152 L C 2.730 179.509 176.870 -0.152 0.000 1.076 152 L CA 1.165 55.934 54.840 -0.119 0.000 0.749 152 L CB -0.652 41.421 42.059 0.023 0.000 0.893 152 L HN 0.025 nan 8.230 nan 0.000 0.432 153 R N 0.002 120.451 120.500 -0.085 0.000 2.096 153 R HA -0.165 4.175 4.340 0.001 0.000 0.235 153 R C 2.139 178.374 176.300 -0.108 0.000 1.127 153 R CA 1.233 57.289 56.100 -0.073 0.000 0.968 153 R CB -0.666 29.612 30.300 -0.036 0.000 0.861 153 R HN 0.543 nan 8.270 nan 0.000 0.440 154 Q N 0.424 120.135 119.800 -0.148 0.000 2.226 154 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 154 Q C 1.830 177.703 176.000 -0.211 0.000 0.975 154 Q CA 1.207 56.916 55.803 -0.156 0.000 0.866 154 Q CB -0.057 28.598 28.738 -0.138 0.000 0.915 154 Q HN 0.499 nan 8.270 nan 0.000 0.440 155 I N -4.802 115.577 120.570 -0.318 0.000 3.861 155 I HA 0.411 4.582 4.170 0.001 0.000 0.329 155 I C 0.799 176.824 176.117 -0.152 0.000 1.321 155 I CA 0.439 61.581 61.300 -0.264 0.000 1.126 155 I CB 0.200 37.969 38.000 -0.386 0.000 1.018 155 I HN 0.144 nan 8.210 nan 0.000 0.407 156 G N 1.591 110.318 108.800 -0.121 0.000 2.141 156 G HA2 -0.266 3.694 3.960 0.001 0.000 0.231 156 G HA3 -0.266 3.694 3.960 0.001 0.000 0.231 156 G C -0.249 174.617 174.900 -0.056 0.000 0.984 156 G CA 0.254 45.310 45.100 -0.073 0.000 0.660 156 G HN 0.575 nan 8.290 nan 0.000 0.525 157 D N 0.502 120.862 120.400 -0.066 0.000 2.396 157 D HA 0.380 5.020 4.640 0.001 0.000 0.225 157 D C 0.752 177.034 176.300 -0.030 0.000 1.121 157 D CA -0.631 53.347 54.000 -0.035 0.000 0.853 157 D CB 0.169 40.954 40.800 -0.025 0.000 1.043 157 D HN 0.088 nan 8.370 nan 0.000 0.500 158 N N 2.869 121.556 118.700 -0.021 0.000 2.251 158 N HA 0.052 4.793 4.740 0.001 0.000 0.217 158 N C 0.855 176.357 175.510 -0.014 0.000 1.124 158 N CA 0.050 53.088 53.050 -0.019 0.000 0.843 158 N CB 1.461 39.937 38.487 -0.019 0.000 1.024 158 N HN 0.260 nan 8.380 nan 0.000 0.501 159 V N -0.409 119.500 119.914 -0.008 0.000 2.948 159 V HA 0.070 4.191 4.120 0.001 0.000 0.234 159 V C 0.801 176.892 176.094 -0.005 0.000 1.205 159 V CA 0.596 62.893 62.300 -0.006 0.000 1.234 159 V CB -0.147 31.677 31.823 0.002 0.000 1.020 159 V HN 0.045 nan 8.190 nan 0.000 0.491 160 T N 4.252 118.810 114.554 0.007 0.000 2.946 160 T HA 0.323 4.674 4.350 0.001 0.000 0.311 160 T C -0.039 174.661 174.700 -0.001 0.000 1.063 160 T CA 0.358 62.465 62.100 0.011 0.000 1.139 160 T CB -0.022 68.870 68.868 0.040 0.000 0.994 160 T HN 0.630 nan 8.240 nan 0.000 0.547 161 R N 1.560 122.050 120.500 -0.017 0.000 2.584 161 R HA 0.697 5.037 4.340 0.001 0.000 0.276 161 R C -1.990 174.268 176.300 -0.070 0.000 1.046 161 R CA -1.112 54.966 56.100 -0.036 0.000 0.906 161 R CB 0.975 31.249 30.300 -0.043 0.000 1.215 161 R HN 0.416 nan 8.270 nan 0.000 0.449 162 L N 1.950 123.113 121.223 -0.099 0.000 2.322 162 L HA 0.462 4.803 4.340 0.001 0.000 0.281 162 L C -0.808 175.944 176.870 -0.196 0.000 1.014 162 L CA 0.194 54.918 54.840 -0.193 0.000 0.815 162 L CB 2.010 43.913 42.059 -0.259 0.000 1.247 162 L HN 0.874 nan 8.230 nan 0.000 0.421 163 D N 2.022 122.298 120.400 -0.206 0.000 2.457 163 D HA 0.251 4.892 4.640 0.001 0.000 0.254 163 D C -0.050 176.144 176.300 -0.177 0.000 1.097 163 D CA 0.091 53.996 54.000 -0.159 0.000 0.870 163 D CB 0.574 41.315 40.800 -0.097 0.000 1.253 163 D HN 0.361 nan 8.370 nan 0.000 0.500 164 R N -0.573 119.792 120.500 -0.225 0.000 2.919 164 R HA 0.525 4.865 4.340 0.001 0.000 0.260 164 R C -1.169 174.960 176.300 -0.286 0.000 1.067 164 R CA -0.900 55.109 56.100 -0.151 0.000 1.003 164 R CB 1.418 31.694 30.300 -0.040 0.000 1.192 164 R HN -0.068 nan 8.270 nan 0.000 0.488 165 W N 0.250 121.486 121.300 -0.107 0.000 2.213 165 W HA 0.505 5.165 4.660 0.001 0.000 0.356 165 W C 0.319 176.795 176.519 -0.072 0.000 1.273 165 W CA -0.267 57.025 57.345 -0.088 0.000 1.391 165 W CB 0.485 29.924 29.460 -0.034 0.000 1.187 165 W HN 0.537 nan 8.180 nan 0.000 0.649 166 A N 1.563 124.534 122.820 0.251 0.000 2.511 166 A HA 0.487 4.808 4.320 0.001 0.000 0.242 166 A C 0.872 178.564 177.584 0.180 0.000 1.069 166 A CA 1.368 53.534 52.037 0.215 0.000 0.763 166 A CB -0.328 18.848 19.000 0.294 0.000 1.001 166 A HN 1.248 nan 8.150 nan 0.000 0.498 167 T N -0.371 114.266 114.554 0.140 0.000 12.085 167 T HA -0.215 4.136 4.350 0.001 0.000 0.379 167 T C 0.892 175.638 174.700 0.076 0.000 1.717 167 T CA 0.846 63.010 62.100 0.106 0.000 2.845 167 T CB -1.666 67.260 68.868 0.097 0.000 2.337 167 T HN 0.577 nan 8.240 nan 0.000 0.379 168 E N 2.912 123.156 120.200 0.074 0.000 2.347 168 E HA 0.262 4.612 4.350 0.001 0.000 0.196 168 E C 2.016 178.627 176.600 0.018 0.000 1.008 168 E CA 1.192 57.621 56.400 0.048 0.000 0.852 168 E CB -0.590 29.145 29.700 0.058 0.000 0.783 168 E HN 0.897 nan 8.360 nan 0.000 0.505 169 L N 0.025 121.244 121.223 -0.007 0.000 2.622 169 L HA 0.054 4.395 4.340 0.001 0.000 0.233 169 L C 1.185 178.043 176.870 -0.021 0.000 1.156 169 L CA 1.011 55.815 54.840 -0.060 0.000 0.866 169 L CB -0.649 41.297 42.059 -0.188 0.000 0.980 169 L HN 0.042 nan 8.230 nan 0.000 0.448 170 N N 0.111 118.821 118.700 0.018 0.000 2.230 170 N HA -0.106 4.635 4.740 0.001 0.000 0.202 170 N C 1.336 176.861 175.510 0.025 0.000 1.119 170 N CA 0.419 53.490 53.050 0.034 0.000 0.851 170 N CB -0.147 38.373 38.487 0.054 0.000 0.990 170 N HN 0.686 nan 8.380 nan 0.000 0.497 171 E N 1.287 121.495 120.200 0.014 0.000 2.160 171 E HA -0.096 4.254 4.350 0.001 0.000 0.195 171 E C 0.267 176.872 176.600 0.008 0.000 0.991 171 E CA 1.085 57.492 56.400 0.011 0.000 0.810 171 E CB -0.257 29.447 29.700 0.006 0.000 0.742 171 E HN 0.381 nan 8.360 nan 0.000 0.466 172 A N 0.255 123.077 122.820 0.003 0.000 2.560 172 A HA -0.196 4.125 4.320 0.001 0.000 0.299 172 A C 0.020 177.599 177.584 -0.007 0.000 1.484 172 A CA 0.598 52.635 52.037 0.000 0.000 0.749 172 A CB -2.334 16.679 19.000 0.021 0.000 1.072 172 A HN 0.339 nan 8.150 nan 0.000 0.426 173 L N 0.123 121.337 121.223 -0.015 0.000 2.397 173 L HA 0.347 4.688 4.340 0.001 0.000 0.271 173 L C -1.756 175.096 176.870 -0.030 0.000 1.148 173 L CA -1.944 52.886 54.840 -0.018 0.000 0.825 173 L CB 0.441 42.490 42.059 -0.017 0.000 1.117 173 L HN 0.197 nan 8.230 nan 0.000 0.456 174 P HA 0.080 nan 4.420 nan 0.000 0.268 174 P C 0.718 177.990 177.300 -0.046 0.000 1.204 174 P CA 0.516 63.592 63.100 -0.041 0.000 0.768 174 P CB 0.898 32.580 31.700 -0.030 0.000 0.842 175 G N 1.917 110.679 108.800 -0.063 0.000 2.212 175 G HA2 -0.238 3.723 3.960 0.001 0.000 0.266 175 G HA3 -0.238 3.723 3.960 0.001 0.000 0.266 175 G C 0.181 175.047 174.900 -0.057 0.000 0.978 175 G CA 0.036 45.100 45.100 -0.060 0.000 0.632 175 G HN 0.627 nan 8.290 nan 0.000 0.537 176 D N 0.698 121.065 120.400 -0.055 0.000 2.316 176 D HA 0.648 5.288 4.640 0.001 0.000 0.245 176 D C 1.294 177.557 176.300 -0.061 0.000 1.171 176 D CA 0.429 54.400 54.000 -0.050 0.000 0.856 176 D CB 0.911 41.686 40.800 -0.041 0.000 1.090 176 D HN 0.383 nan 8.370 nan 0.000 0.476 177 A N 5.057 127.842 122.820 -0.058 0.000 2.208 177 A HA 0.019 4.340 4.320 0.001 0.000 0.209 177 A C 1.171 178.718 177.584 -0.062 0.000 1.161 177 A CA 0.161 52.160 52.037 -0.064 0.000 0.782 177 A CB -0.002 18.965 19.000 -0.056 0.000 0.816 177 A HN 0.530 nan 8.150 nan 0.000 0.477 178 R N 1.208 121.673 120.500 -0.058 0.000 2.623 178 R HA 0.147 4.487 4.340 0.001 0.000 0.271 178 R C -0.497 175.758 176.300 -0.076 0.000 1.043 178 R CA 0.353 56.415 56.100 -0.064 0.000 1.083 178 R CB 0.050 30.316 30.300 -0.056 0.000 0.974 178 R HN 0.353 nan 8.270 nan 0.000 0.436 179 D N 0.393 120.737 120.400 -0.094 0.000 2.723 179 D HA -0.153 4.487 4.640 0.001 0.000 0.236 179 D C -0.235 176.014 176.300 -0.086 0.000 1.138 179 D CA 1.695 55.628 54.000 -0.112 0.000 0.676 179 D CB -1.073 39.650 40.800 -0.128 0.000 1.069 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -3.803 110.704 114.554 -0.077 0.000 2.942 180 T HA 0.733 5.084 4.350 0.001 0.000 0.289 180 T C 0.101 174.762 174.700 -0.066 0.000 1.044 180 T CA -0.509 61.541 62.100 -0.084 0.000 1.023 180 T CB 3.412 72.228 68.868 -0.086 0.000 1.123 180 T HN 0.042 nan 8.240 nan 0.000 0.512 181 T N -0.080 114.423 114.554 -0.086 0.000 2.696 181 T HA 0.777 5.128 4.350 0.001 0.000 0.291 181 T C -1.044 173.662 174.700 0.009 0.000 1.095 181 T CA -0.268 61.813 62.100 -0.031 0.000 1.026 181 T CB 1.473 70.340 68.868 -0.002 0.000 1.390 181 T HN 1.230 nan 8.240 nan 0.000 0.513 182 T N -0.167 114.433 114.554 0.076 0.000 2.916 182 T HA 0.598 4.949 4.350 0.001 0.000 0.292 182 T C -2.293 172.520 174.700 0.189 0.000 1.055 182 T CA -1.771 60.423 62.100 0.157 0.000 1.009 182 T CB 1.496 70.431 68.868 0.111 0.000 1.118 182 T HN 0.265 nan 8.240 nan 0.000 0.497 183 P HA -0.059 nan 4.420 nan 0.000 0.215 183 P C 1.696 179.073 177.300 0.128 0.000 1.153 183 P CA 1.708 64.922 63.100 0.190 0.000 0.853 183 P CB -0.224 31.545 31.700 0.115 0.000 0.788 184 A N -0.819 122.061 122.820 0.099 0.000 1.902 184 A HA -0.180 4.141 4.320 0.001 0.000 0.217 184 A C 2.357 179.981 177.584 0.066 0.000 1.181 184 A CA 2.239 54.317 52.037 0.068 0.000 0.623 184 A CB -1.533 17.497 19.000 0.050 0.000 0.818 184 A HN 0.123 nan 8.150 nan 0.000 0.443 185 S N -1.004 114.739 115.700 0.073 0.000 2.355 185 S HA -0.165 4.305 4.470 0.001 0.000 0.222 185 S C 2.011 176.658 174.600 0.080 0.000 1.031 185 S CA 1.822 60.059 58.200 0.062 0.000 0.993 185 S CB -0.339 62.894 63.200 0.054 0.000 0.859 185 S HN 0.565 nan 8.310 nan 0.000 0.453 186 M N 2.359 122.030 119.600 0.119 0.000 2.117 186 M HA 0.044 4.525 4.480 0.001 0.000 0.262 186 M C 1.969 178.335 176.300 0.110 0.000 1.065 186 M CA 1.463 56.850 55.300 0.144 0.000 1.114 186 M CB -0.943 31.804 32.600 0.245 0.000 1.361 186 M HN 0.241 nan 8.290 nan 0.000 0.408 187 A N -0.327 122.548 122.820 0.093 0.000 1.877 187 A HA 0.058 4.378 4.320 0.001 0.000 0.216 187 A C 2.378 179.994 177.584 0.053 0.000 1.186 187 A CA 2.107 54.183 52.037 0.065 0.000 0.620 187 A CB -1.462 17.569 19.000 0.051 0.000 0.822 187 A HN 0.633 nan 8.150 nan 0.000 0.443 188 A N -1.265 121.584 122.820 0.047 0.000 1.933 188 A HA -0.074 4.247 4.320 0.001 0.000 0.218 188 A C 2.302 179.906 177.584 0.035 0.000 1.175 188 A CA 2.272 54.328 52.037 0.033 0.000 0.628 188 A CB -1.189 17.825 19.000 0.024 0.000 0.814 188 A HN 0.420 nan 8.150 nan 0.000 0.444 189 T N 0.341 114.923 114.554 0.047 0.000 2.777 189 T HA -0.052 4.298 4.350 0.001 0.000 0.266 189 T C 1.806 176.548 174.700 0.070 0.000 1.040 189 T CA 1.419 63.549 62.100 0.051 0.000 1.141 189 T CB -0.359 68.549 68.868 0.065 0.000 0.868 189 T HN 0.371 nan 8.240 nan 0.000 0.444 190 L N 0.494 121.765 121.223 0.079 0.000 2.046 190 L HA -0.071 4.270 4.340 0.001 0.000 0.208 190 L C 2.810 179.720 176.870 0.065 0.000 1.077 190 L CA 1.365 56.255 54.840 0.083 0.000 0.747 190 L CB -0.459 41.649 42.059 0.082 0.000 0.896 190 L HN 0.153 nan 8.230 nan 0.000 0.432 191 R N 0.623 121.153 120.500 0.049 0.000 2.081 191 R HA -0.191 4.150 4.340 0.001 0.000 0.235 191 R C 2.301 178.621 176.300 0.033 0.000 1.131 191 R CA 1.515 57.636 56.100 0.035 0.000 0.960 191 R CB -0.015 30.300 30.300 0.025 0.000 0.856 191 R HN 0.248 nan 8.270 nan 0.000 0.436 192 K N 0.206 120.625 120.400 0.032 0.000 2.063 192 K HA -0.140 4.180 4.320 0.001 0.000 0.208 192 K C 2.093 178.720 176.600 0.044 0.000 1.048 192 K CA 1.622 57.923 56.287 0.025 0.000 0.928 192 K CB -0.145 32.359 32.500 0.006 0.000 0.713 192 K HN 0.218 nan 8.250 nan 0.000 0.442 193 L N 0.541 121.807 121.223 0.071 0.000 2.093 193 L HA -0.148 4.193 4.340 0.001 0.000 0.208 193 L C 2.158 179.075 176.870 0.078 0.000 1.085 193 L CA 0.966 55.867 54.840 0.103 0.000 0.755 193 L CB -0.239 41.906 42.059 0.143 0.000 0.904 193 L HN 0.168 nan 8.230 nan 0.000 0.435 194 L N -1.134 120.126 121.223 0.061 0.000 2.307 194 L HA -0.026 4.314 4.340 0.001 0.000 0.211 194 L C 2.070 178.955 176.870 0.026 0.000 1.099 194 L CA 1.368 56.235 54.840 0.045 0.000 0.816 194 L CB -0.235 41.851 42.059 0.045 0.000 0.952 194 L HN 0.417 nan 8.230 nan 0.000 0.455 195 T N -6.521 108.047 114.554 0.023 0.000 3.046 195 T HA 0.005 4.356 4.350 0.001 0.000 0.270 195 T C 1.514 176.220 174.700 0.010 0.000 0.920 195 T CA 0.402 62.509 62.100 0.011 0.000 0.874 195 T CB -0.012 68.859 68.868 0.004 0.000 1.214 195 T HN 0.143 nan 8.240 nan 0.000 0.536 196 S N 1.471 117.180 115.700 0.015 0.000 2.603 196 S HA 0.073 4.543 4.470 0.001 0.000 0.220 196 S C 1.074 175.680 174.600 0.010 0.000 0.967 196 S CA 0.394 58.600 58.200 0.010 0.000 0.920 196 S CB -0.693 62.511 63.200 0.007 0.000 0.773 196 S HN 0.621 nan 8.310 nan 0.000 0.529 197 Q N -0.753 119.055 119.800 0.014 0.000 2.465 197 Q HA -0.222 4.119 4.340 0.001 0.000 0.248 197 Q C 1.110 177.123 176.000 0.021 0.000 0.819 197 Q CA 0.977 56.789 55.803 0.015 0.000 1.219 197 Q CB -1.530 27.213 28.738 0.008 0.000 1.472 197 Q HN 0.627 nan 8.270 nan 0.000 0.630 198 R N 0.075 120.592 120.500 0.028 0.000 2.073 198 R HA 0.094 4.434 4.340 0.001 0.000 0.229 198 R C 0.924 177.260 176.300 0.060 0.000 1.120 198 R CA 0.797 56.920 56.100 0.038 0.000 0.967 198 R CB 0.160 30.480 30.300 0.034 0.000 0.862 198 R HN 0.194 nan 8.270 nan 0.000 0.436 199 L N 1.156 122.418 121.223 0.065 0.000 2.379 199 L HA 0.172 4.512 4.340 0.001 0.000 0.269 199 L C 0.699 177.590 176.870 0.035 0.000 1.084 199 L CA -0.672 54.206 54.840 0.065 0.000 0.802 199 L CB 1.479 43.581 42.059 0.072 0.000 1.175 199 L HN 0.182 nan 8.230 nan 0.000 0.448 200 S N 0.948 116.664 115.700 0.026 0.000 2.580 200 S HA 0.141 4.611 4.470 0.001 0.000 0.266 200 S C 1.129 175.728 174.600 -0.001 0.000 1.354 200 S CA -0.071 58.136 58.200 0.010 0.000 1.008 200 S CB 1.177 64.380 63.200 0.005 0.000 0.898 200 S HN 0.716 nan 8.310 nan 0.000 0.555 201 A N 1.530 124.346 122.820 -0.007 0.000 1.883 201 A HA -0.143 4.178 4.320 0.001 0.000 0.217 201 A C 2.337 179.902 177.584 -0.031 0.000 1.186 201 A CA 1.784 53.812 52.037 -0.015 0.000 0.624 201 A CB -0.929 18.062 19.000 -0.014 0.000 0.822 201 A HN 0.934 nan 8.150 nan 0.000 0.444 202 R N -0.509 119.970 120.500 -0.035 0.000 2.081 202 R HA -0.099 4.242 4.340 0.001 0.000 0.235 202 R C 2.403 178.651 176.300 -0.086 0.000 1.131 202 R CA 1.683 57.747 56.100 -0.059 0.000 0.960 202 R CB -0.270 29.999 30.300 -0.051 0.000 0.856 202 R HN 0.508 nan 8.270 nan 0.000 0.436 203 S N 0.518 116.180 115.700 -0.062 0.000 2.368 203 S HA -0.145 4.325 4.470 0.001 0.000 0.224 203 S C 1.776 176.333 174.600 -0.073 0.000 1.029 203 S CA 1.076 59.233 58.200 -0.071 0.000 0.988 203 S CB -0.084 63.107 63.200 -0.014 0.000 0.838 203 S HN 0.422 nan 8.310 nan 0.000 0.462 204 Q N 0.570 120.348 119.800 -0.037 0.000 2.096 204 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 204 Q C 2.398 178.366 176.000 -0.054 0.000 0.982 204 Q CA 1.263 57.053 55.803 -0.022 0.000 0.850 204 Q CB -0.173 28.561 28.738 -0.007 0.000 0.901 204 Q HN 0.446 nan 8.270 nan 0.000 0.422 205 R N 0.140 120.594 120.500 -0.076 0.000 2.096 205 R HA -0.185 4.155 4.340 0.001 0.000 0.235 205 R C 2.302 178.494 176.300 -0.179 0.000 1.127 205 R CA 1.431 57.475 56.100 -0.094 0.000 0.968 205 R CB -0.158 30.092 30.300 -0.083 0.000 0.861 205 R HN 0.170 nan 8.270 nan 0.000 0.440 206 Q N 0.990 120.620 119.800 -0.283 0.000 2.046 206 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 206 Q C 1.898 177.504 176.000 -0.657 0.000 0.975 206 Q CA 1.344 56.796 55.803 -0.585 0.000 0.836 206 Q CB -0.263 28.048 28.738 -0.712 0.000 0.896 206 Q HN 0.234 nan 8.270 nan 0.000 0.428 207 L N -0.098 120.939 121.223 -0.310 0.000 2.046 207 L HA -0.091 4.250 4.340 0.001 0.000 0.208 207 L C 2.086 178.993 176.870 0.061 0.000 1.077 207 L CA 1.639 56.480 54.840 0.003 0.000 0.747 207 L CB -0.912 41.206 42.059 0.099 0.000 0.896 207 L HN 0.486 nan 8.230 nan 0.000 0.432 208 L N -0.664 120.562 121.223 0.005 0.000 2.017 208 L HA -0.220 4.121 4.340 0.001 0.000 0.208 208 L C 2.508 179.415 176.870 0.061 0.000 1.073 208 L CA 2.044 56.921 54.840 0.061 0.000 0.745 208 L CB -0.915 41.173 42.059 0.050 0.000 0.894 208 L HN 0.441 nan 8.230 nan 0.000 0.432 209 Q N -1.089 118.686 119.800 -0.041 0.000 2.124 209 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 209 Q C 1.946 177.982 176.000 0.060 0.000 0.977 209 Q CA 1.984 57.764 55.803 -0.038 0.000 0.850 209 Q CB -0.487 28.166 28.738 -0.142 0.000 0.901 209 Q HN 0.606 nan 8.270 nan 0.000 0.429 210 W N -0.038 121.270 121.300 0.014 0.000 2.338 210 W HA -0.122 4.538 4.660 0.001 0.000 0.304 210 W C 2.006 178.528 176.519 0.005 0.000 1.212 210 W CA 0.964 58.310 57.345 0.002 0.000 1.264 210 W CB -0.834 28.622 29.460 -0.006 0.000 1.142 210 W HN 0.327 nan 8.180 nan 0.000 0.512 211 M N -0.619 119.127 119.600 0.244 0.000 2.175 211 M HA -0.170 4.310 4.480 0.001 0.000 0.264 211 M C 1.925 178.287 176.300 0.103 0.000 1.063 211 M CA 1.154 56.546 55.300 0.153 0.000 1.119 211 M CB -0.912 31.778 32.600 0.150 0.000 1.377 211 M HN -0.300 nan 8.290 nan 0.000 0.415 212 V N 0.393 120.359 119.914 0.088 0.000 2.490 212 V HA -0.254 3.867 4.120 0.001 0.000 0.250 212 V C 1.200 177.295 176.094 0.000 0.000 1.061 212 V CA 1.705 64.005 62.300 0.001 0.000 1.064 212 V CB -0.643 31.167 31.823 -0.021 0.000 0.670 212 V HN 0.388 nan 8.190 nan 0.000 0.461 213 D N -0.354 120.081 120.400 0.058 0.000 2.336 213 D HA 0.022 4.662 4.640 0.001 0.000 0.229 213 D C 0.607 176.938 176.300 0.052 0.000 1.061 213 D CA 0.131 54.167 54.000 0.060 0.000 0.875 213 D CB -0.417 40.449 40.800 0.111 0.000 0.904 213 D HN 0.471 nan 8.370 nan 0.000 0.525 214 D N 0.646 121.073 120.400 0.045 0.000 2.586 214 D HA -0.095 4.545 4.640 0.001 0.000 0.234 214 D C 1.171 177.483 176.300 0.021 0.000 1.132 214 D CA 0.294 54.313 54.000 0.032 0.000 0.860 214 D CB 0.690 41.505 40.800 0.026 0.000 1.159 214 D HN -0.190 nan 8.370 nan 0.000 0.490 215 R N 3.121 123.636 120.500 0.025 0.000 2.265 215 R HA 0.068 4.408 4.340 0.001 0.000 0.194 215 R C 1.610 177.926 176.300 0.025 0.000 0.931 215 R CA 0.121 56.235 56.100 0.023 0.000 1.032 215 R CB -0.196 30.121 30.300 0.029 0.000 0.980 215 R HN 0.375 nan 8.270 nan 0.000 0.497 216 V N 0.542 120.473 119.914 0.029 0.000 2.283 216 V HA -0.068 4.052 4.120 0.001 0.000 0.243 216 V C 2.105 178.205 176.094 0.010 0.000 1.039 216 V CA 2.213 64.529 62.300 0.027 0.000 1.016 216 V CB -0.335 31.505 31.823 0.029 0.000 0.650 216 V HN 0.290 nan 8.190 nan 0.000 0.449 217 A N -0.740 122.083 122.820 0.005 0.000 2.211 217 A HA 0.397 4.717 4.320 0.001 0.000 0.208 217 A C 2.130 179.710 177.584 -0.007 0.000 1.250 217 A CA 0.918 52.953 52.037 -0.003 0.000 0.935 217 A CB -0.463 18.534 19.000 -0.006 0.000 0.982 217 A HN 0.432 nan 8.150 nan 0.000 0.490 218 G N 1.645 110.442 108.800 -0.005 0.000 2.586 218 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 218 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 218 G C -0.249 174.637 174.900 -0.022 0.000 1.216 218 G CA 1.684 46.775 45.100 -0.015 0.000 0.786 218 G HN 0.450 nan 8.290 nan 0.000 0.583 219 P HA -0.073 nan 4.420 nan 0.000 0.215 219 P C 2.044 179.333 177.300 -0.018 0.000 1.153 219 P CA 0.704 63.793 63.100 -0.018 0.000 0.853 219 P CB -0.114 31.580 31.700 -0.010 0.000 0.788 220 L N -0.652 120.562 121.223 -0.015 0.000 2.017 220 L HA -0.138 4.203 4.340 0.001 0.000 0.208 220 L C 2.163 179.019 176.870 -0.023 0.000 1.073 220 L CA 1.802 56.632 54.840 -0.017 0.000 0.745 220 L CB -1.254 40.796 42.059 -0.014 0.000 0.894 220 L HN -0.123 nan 8.230 nan 0.000 0.432 221 I N -0.670 119.886 120.570 -0.024 0.000 2.208 221 I HA -0.315 3.856 4.170 0.001 0.000 0.245 221 I C 2.658 178.756 176.117 -0.032 0.000 1.097 221 I CA 1.308 62.590 61.300 -0.030 0.000 1.363 221 I CB -0.366 37.620 38.000 -0.023 0.000 1.051 221 I HN 0.266 nan 8.210 nan 0.000 0.413 222 R N 0.574 121.057 120.500 -0.028 0.000 2.105 222 R HA -0.164 4.177 4.340 0.001 0.000 0.239 222 R C 2.520 178.807 176.300 -0.023 0.000 1.135 222 R CA 1.786 57.871 56.100 -0.025 0.000 0.967 222 R CB -0.477 29.803 30.300 -0.033 0.000 0.861 222 R HN 0.482 nan 8.270 nan 0.000 0.442 223 S N 0.391 116.077 115.700 -0.024 0.000 2.442 223 S HA -0.083 4.388 4.470 0.001 0.000 0.236 223 S C 1.832 176.415 174.600 -0.028 0.000 1.007 223 S CA 1.236 59.423 58.200 -0.022 0.000 0.965 223 S CB -0.130 63.058 63.200 -0.020 0.000 0.773 223 S HN 0.266 nan 8.310 nan 0.000 0.504 224 V N -2.047 117.844 119.914 -0.038 0.000 3.528 224 V HA 0.521 4.641 4.120 0.001 0.000 0.294 224 V C 0.312 176.359 176.094 -0.078 0.000 1.404 224 V CA -0.555 61.714 62.300 -0.053 0.000 1.065 224 V CB -0.574 31.215 31.823 -0.056 0.000 0.904 224 V HN 0.358 nan 8.190 nan 0.000 0.435 225 L N 1.981 123.164 121.223 -0.067 0.000 2.350 225 L HA 0.526 4.867 4.340 0.001 0.000 0.275 225 L C -1.992 174.852 176.870 -0.044 0.000 1.099 225 L CA -1.667 53.114 54.840 -0.097 0.000 0.808 225 L CB 1.375 43.412 42.059 -0.037 0.000 1.149 225 L HN 0.119 nan 8.230 nan 0.000 0.442 226 P HA 0.084 nan 4.420 nan 0.000 0.270 226 P C -0.728 176.693 177.300 0.200 0.000 1.223 226 P CA -0.412 62.722 63.100 0.058 0.000 0.785 226 P CB 0.517 32.257 31.700 0.067 0.000 0.923 227 A N 1.503 124.401 122.820 0.130 0.000 2.531 227 A HA 0.411 4.732 4.320 0.001 0.000 0.236 227 A C 1.478 179.129 177.584 0.112 0.000 1.062 227 A CA 0.824 52.919 52.037 0.096 0.000 0.760 227 A CB -1.317 17.709 19.000 0.042 0.000 0.995 227 A HN 0.894 nan 8.150 nan 0.000 0.501 228 G N 0.236 109.055 108.800 0.032 0.000 2.194 228 G HA2 -0.226 3.734 3.960 0.001 0.000 0.236 228 G HA3 -0.226 3.734 3.960 0.001 0.000 0.236 228 G C -0.172 174.591 174.900 -0.229 0.000 0.987 228 G CA 0.202 45.236 45.100 -0.110 0.000 0.635 228 G HN 0.793 nan 8.290 nan 0.000 0.520 229 W N 0.824 122.077 121.300 -0.077 0.000 2.361 229 W HA 0.703 5.363 4.660 0.001 0.000 0.309 229 W C 0.477 176.992 176.519 -0.007 0.000 1.122 229 W CA -1.287 56.009 57.345 -0.082 0.000 1.208 229 W CB 0.439 29.820 29.460 -0.132 0.000 1.246 229 W HN 0.163 nan 8.180 nan 0.000 0.490 230 F N 5.632 125.601 119.950 0.032 0.000 2.443 230 F HA 0.480 5.008 4.527 0.001 0.000 0.353 230 F C -0.356 175.489 175.800 0.076 0.000 1.101 230 F CA -0.459 57.558 58.000 0.028 0.000 1.226 230 F CB 0.359 39.349 39.000 -0.017 0.000 1.140 230 F HN 0.203 nan 8.300 nan 0.000 0.557 231 I N 5.443 125.908 120.570 -0.175 0.000 2.619 231 I HA 0.731 4.901 4.170 0.001 0.000 0.292 231 I C -1.590 174.436 176.117 -0.151 0.000 1.100 231 I CA -0.452 60.863 61.300 0.024 0.000 1.043 231 I CB 1.751 39.762 38.000 0.018 0.000 1.239 231 I HN 0.717 nan 8.210 nan 0.000 0.420 232 A N 4.863 127.761 122.820 0.130 0.000 2.449 232 A HA 0.882 5.202 4.320 0.001 0.000 0.302 232 A C -1.646 176.010 177.584 0.120 0.000 1.048 232 A CA -0.146 51.959 52.037 0.114 0.000 0.708 232 A CB 1.303 20.465 19.000 0.269 0.000 1.274 232 A HN 0.886 nan 8.150 nan 0.000 0.410 233 D N -0.232 120.215 120.400 0.078 0.000 2.710 233 D HA 0.611 5.251 4.640 0.001 0.000 0.276 233 D C -1.079 175.248 176.300 0.045 0.000 1.267 233 D CA -0.617 53.418 54.000 0.059 0.000 0.772 233 D CB 1.043 41.865 40.800 0.036 0.000 1.299 233 D HN 0.434 nan 8.370 nan 0.000 0.421 234 K N 0.178 120.595 120.400 0.029 0.000 2.535 234 K HA 0.605 4.925 4.320 0.001 0.000 0.250 234 K C -1.253 175.351 176.600 0.007 0.000 0.948 234 K CA -0.304 55.993 56.287 0.018 0.000 0.796 234 K CB 1.843 34.352 32.500 0.016 0.000 1.216 234 K HN 0.688 nan 8.250 nan 0.000 0.432 235 T N -0.227 114.331 114.554 0.007 0.000 2.937 235 T HA 0.918 5.268 4.350 0.001 0.000 0.283 235 T C 0.190 174.910 174.700 0.033 0.000 1.012 235 T CA -0.692 61.411 62.100 0.006 0.000 0.997 235 T CB 1.726 70.592 68.868 -0.003 0.000 1.136 235 T HN 0.608 nan 8.240 nan 0.000 0.551 236 G N -1.061 107.771 108.800 0.053 0.000 2.692 236 G HA2 0.760 4.721 3.960 0.001 0.000 0.291 236 G HA3 0.760 4.721 3.960 0.001 0.000 0.291 236 G C -1.665 173.281 174.900 0.076 0.000 1.423 236 G CA -0.595 44.556 45.100 0.085 0.000 0.843 236 G HN 1.145 nan 8.290 nan 0.000 0.486 237 A N -0.888 121.972 122.820 0.066 0.000 2.572 237 A HA 1.022 5.342 4.320 0.001 0.000 0.295 237 A C -0.048 177.571 177.584 0.058 0.000 1.072 237 A CA 0.040 52.109 52.037 0.053 0.000 0.691 237 A CB 1.892 20.900 19.000 0.013 0.000 1.291 237 A HN 2.181 nan 8.150 nan 0.000 0.404 241 R N 0.132 120.648 120.500 0.028 0.000 3.627 241 R HA -0.265 4.076 4.340 0.001 0.000 0.281 241 R C 0.850 177.176 176.300 0.043 0.000 1.140 241 R CA 1.190 57.307 56.100 0.030 0.000 0.761 241 R CB -1.891 28.423 30.300 0.024 0.000 1.181 241 R HN 1.006 nan 8.270 nan 0.000 0.472 242 G N -1.894 106.933 108.800 0.045 0.000 2.179 242 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 242 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 242 G C 0.334 175.280 174.900 0.077 0.000 0.977 242 G CA 0.245 45.377 45.100 0.055 0.000 0.641 242 G HN 0.932 nan 8.290 nan 0.000 0.533 243 A N -0.370 122.500 122.820 0.084 0.000 2.540 243 A HA 0.651 4.972 4.320 0.001 0.000 0.239 243 A C 0.643 178.296 177.584 0.115 0.000 1.061 243 A CA 1.630 53.739 52.037 0.119 0.000 0.758 243 A CB 0.338 19.404 19.000 0.111 0.000 0.991 243 A HN 1.453 nan 8.150 nan 0.000 0.502 244 R N 0.586 121.175 120.500 0.147 0.000 2.594 244 R HA 0.632 4.972 4.340 0.001 0.000 0.265 244 R C -0.497 175.886 176.300 0.137 0.000 1.070 244 R CA 0.514 56.682 56.100 0.112 0.000 0.909 244 R CB 1.522 31.862 30.300 0.067 0.000 1.243 244 R HN 1.558 nan 8.270 nan 0.000 0.455 245 G N 2.119 110.973 108.800 0.089 0.000 2.623 245 G HA2 0.617 4.578 3.960 0.001 0.000 0.290 245 G HA3 0.617 4.578 3.960 0.001 0.000 0.290 245 G C -1.839 172.992 174.900 -0.116 0.000 1.437 245 G CA -0.476 44.605 45.100 -0.033 0.000 0.798 245 G HN 0.652 nan 8.290 nan 0.000 0.488 246 I N 0.088 120.491 120.570 -0.279 0.000 2.722 246 I HA 0.595 4.766 4.170 0.001 0.000 0.292 246 I C -1.107 174.865 176.117 -0.242 0.000 1.267 246 I CA -1.157 60.035 61.300 -0.181 0.000 1.036 246 I CB 2.220 40.158 38.000 -0.102 0.000 1.281 246 I HN 0.645 nan 8.210 nan 0.000 0.423 247 V N 4.273 124.113 119.914 -0.123 0.000 2.448 247 V HA 1.035 5.155 4.120 0.001 0.000 0.295 247 V C -0.372 175.721 176.094 -0.001 0.000 1.025 247 V CA -0.014 62.243 62.300 -0.072 0.000 0.859 247 V CB 0.838 32.656 31.823 -0.008 0.000 0.988 247 V HN 0.935 nan 8.190 nan 0.000 0.431 248 A N 5.043 127.878 122.820 0.025 0.000 2.594 248 A HA 0.928 5.248 4.320 0.001 0.000 0.291 248 A C -1.267 176.389 177.584 0.120 0.000 1.105 248 A CA -0.899 51.185 52.037 0.078 0.000 0.694 248 A CB 1.882 20.925 19.000 0.072 0.000 1.291 248 A HN 0.994 nan 8.150 nan 0.000 0.410 249 L N 0.923 122.257 121.223 0.185 0.000 2.341 249 L HA 0.773 5.113 4.340 0.001 0.000 0.278 249 L C -1.046 176.012 176.870 0.314 0.000 1.005 249 L CA -0.737 54.228 54.840 0.207 0.000 0.818 249 L CB 1.620 43.804 42.059 0.208 0.000 1.259 249 L HN 0.684 nan 8.230 nan 0.000 0.418 250 L N 2.248 123.640 121.223 0.282 0.000 2.434 250 L HA 1.003 5.344 4.340 0.001 0.000 0.260 250 L C -0.623 176.426 176.870 0.297 0.000 0.983 250 L CA 0.131 55.183 54.840 0.353 0.000 0.820 250 L CB 2.415 44.689 42.059 0.359 0.000 1.361 250 L HN 0.624 nan 8.230 nan 0.000 0.410 251 G N 3.018 111.918 108.800 0.167 0.000 2.411 251 G HA2 0.486 4.446 3.960 0.001 0.000 0.295 251 G HA3 0.486 4.446 3.960 0.001 0.000 0.295 251 G C -3.478 171.006 174.900 -0.693 0.000 1.542 251 G CA -0.565 44.400 45.100 -0.226 0.000 0.814 251 G HN 0.494 nan 8.290 nan 0.000 0.557 255 N N 1.086 119.702 118.700 -0.141 0.000 2.721 255 N HA -0.212 4.528 4.740 0.001 0.000 0.249 255 N C -0.648 174.941 175.510 0.133 0.000 1.072 255 N CA 1.339 54.417 53.050 0.046 0.000 0.710 255 N CB -0.443 38.064 38.487 0.034 0.000 0.993 255 N HN 0.582 nan 8.380 nan 0.000 0.547 256 K N 0.038 120.418 120.400 -0.034 0.000 2.316 256 K HA 0.590 4.910 4.320 0.001 0.000 0.251 256 K C -0.385 175.889 176.600 -0.544 0.000 0.934 256 K CA -0.489 55.664 56.287 -0.223 0.000 0.802 256 K CB 1.280 33.681 32.500 -0.166 0.000 1.171 256 K HN 0.032 nan 8.250 nan 0.000 0.426 257 A N 3.735 125.932 122.820 -1.038 0.000 3.026 257 A HA 0.051 4.371 4.320 0.001 0.000 0.272 257 A C 0.866 178.251 177.584 -0.331 0.000 1.782 257 A CA -0.028 51.410 52.037 -0.999 0.000 1.451 257 A CB -0.498 17.855 19.000 -1.079 0.000 1.081 257 A HN 1.024 nan 8.150 nan 0.000 0.611 258 E N 1.374 121.500 120.200 -0.124 0.000 2.107 258 E HA -0.045 4.306 4.350 0.001 0.000 0.191 258 E C 0.508 177.169 176.600 0.102 0.000 0.982 258 E CA 0.750 57.178 56.400 0.046 0.000 0.809 258 E CB 0.163 29.994 29.700 0.219 0.000 0.756 258 E HN 0.719 nan 8.360 nan 0.000 0.459 259 R N 0.031 120.642 120.500 0.184 0.000 2.795 259 R HA 0.465 4.806 4.340 0.001 0.000 0.275 259 R C -0.854 175.522 176.300 0.128 0.000 0.981 259 R CA -0.762 55.425 56.100 0.146 0.000 0.917 259 R CB 1.898 32.301 30.300 0.172 0.000 1.202 259 R HN 0.003 nan 8.270 nan 0.000 0.469 260 I N 2.048 122.664 120.570 0.076 0.000 2.365 260 I HA 0.265 4.435 4.170 0.001 0.000 0.291 260 I C -0.412 175.746 176.117 0.069 0.000 1.004 260 I CA -0.667 60.676 61.300 0.071 0.000 1.311 260 I CB 1.583 39.611 38.000 0.048 0.000 1.401 260 I HN 0.149 nan 8.210 nan 0.000 0.491 261 V N 7.307 127.263 119.914 0.071 0.000 2.483 261 V HA 0.370 4.491 4.120 0.001 0.000 0.297 261 V C -0.315 175.771 176.094 -0.013 0.000 1.027 261 V CA -0.635 61.691 62.300 0.044 0.000 0.855 261 V CB 2.048 33.920 31.823 0.082 0.000 0.995 261 V HN 0.370 nan 8.190 nan 0.000 0.424 262 V N 6.664 126.548 119.914 -0.050 0.000 2.409 262 V HA 0.579 4.699 4.120 0.001 0.000 0.291 262 V C -0.394 175.569 176.094 -0.217 0.000 1.020 262 V CA -0.341 61.866 62.300 -0.154 0.000 0.848 262 V CB 1.811 33.582 31.823 -0.087 0.000 0.990 262 V HN 0.715 nan 8.190 nan 0.000 0.430 263 I N 5.348 125.702 120.570 -0.360 0.000 2.499 263 I HA 0.514 4.684 4.170 0.001 0.000 0.288 263 I C -1.310 174.512 176.117 -0.492 0.000 1.048 263 I CA -0.499 60.614 61.300 -0.310 0.000 1.062 263 I CB 1.978 39.877 38.000 -0.168 0.000 1.238 263 I HN 0.488 nan 8.210 nan 0.000 0.426 264 Y N 5.931 126.055 120.300 -0.293 0.000 2.446 264 Y HA 0.688 5.239 4.550 0.001 0.000 0.345 264 Y C -0.465 175.275 175.900 -0.265 0.000 0.984 264 Y CA -0.860 57.049 58.100 -0.318 0.000 1.058 264 Y CB 2.175 40.313 38.460 -0.536 0.000 1.220 264 Y HN 0.250 nan 8.280 nan 0.000 0.455 265 L N 4.031 125.362 121.223 0.181 0.000 2.381 265 L HA 0.770 5.111 4.340 0.001 0.000 0.268 265 L C -0.766 176.305 176.870 0.335 0.000 0.997 265 L CA -1.019 53.962 54.840 0.234 0.000 0.818 265 L CB 2.476 44.619 42.059 0.141 0.000 1.310 265 L HN 0.699 nan 8.230 nan 0.000 0.416 266 R N 0.121 120.827 120.500 0.343 0.000 2.739 266 R HA 0.426 4.767 4.340 0.001 0.000 0.271 266 R C -1.441 174.941 176.300 0.137 0.000 1.010 266 R CA -0.838 55.396 56.100 0.224 0.000 0.897 266 R CB 1.539 31.956 30.300 0.195 0.000 1.236 266 R HN 0.587 nan 8.270 nan 0.000 0.466 267 D N 0.391 120.839 120.400 0.081 0.000 2.697 267 D HA -0.167 4.474 4.640 0.001 0.000 0.238 267 D C -0.977 175.359 176.300 0.060 0.000 1.152 267 D CA 1.960 55.992 54.000 0.053 0.000 0.666 267 D CB -0.658 40.159 40.800 0.029 0.000 1.037 267 D HN 0.653 nan 8.370 nan 0.000 0.423 268 T N -0.835 113.756 114.554 0.062 0.000 2.893 268 T HA 0.514 4.864 4.350 0.001 0.000 0.293 268 T C -2.146 172.579 174.700 0.041 0.000 1.027 268 T CA -1.640 60.493 62.100 0.055 0.000 0.988 268 T CB 2.462 71.369 68.868 0.064 0.000 1.043 268 T HN -0.213 nan 8.240 nan 0.000 0.461 269 P HA 0.298 nan 4.420 nan 0.000 0.257 269 P C 0.334 177.648 177.300 0.023 0.000 1.281 269 P CA -0.187 62.928 63.100 0.025 0.000 0.826 269 P CB -0.089 31.623 31.700 0.021 0.000 1.237 270 A N 1.208 124.044 122.820 0.026 0.000 2.425 270 A HA 0.362 4.682 4.320 0.001 0.000 0.242 270 A C 0.897 178.492 177.584 0.018 0.000 1.077 270 A CA -0.055 51.995 52.037 0.021 0.000 0.781 270 A CB -0.163 18.851 19.000 0.023 0.000 1.020 270 A HN 0.332 nan 8.150 nan 0.000 0.494 271 S N 1.674 117.382 115.700 0.013 0.000 2.569 271 S HA 0.100 4.571 4.470 0.001 0.000 0.274 271 S C 1.038 175.643 174.600 0.009 0.000 1.353 271 S CA 0.483 58.689 58.200 0.009 0.000 1.023 271 S CB 0.149 63.352 63.200 0.005 0.000 0.876 271 S HN 0.908 nan 8.310 nan 0.000 0.540 272 M N 2.721 122.325 119.600 0.006 0.000 2.108 272 M HA -0.015 4.465 4.480 0.001 0.000 0.261 272 M C 2.105 178.406 176.300 0.001 0.000 1.066 272 M CA 2.208 57.511 55.300 0.004 0.000 1.107 272 M CB -1.542 31.058 32.600 -0.001 0.000 1.356 272 M HN 0.940 nan 8.290 nan 0.000 0.406 273 A N -0.385 122.435 122.820 -0.001 0.000 1.908 273 A HA -0.229 4.092 4.320 0.001 0.000 0.218 273 A C 2.066 179.648 177.584 -0.004 0.000 1.181 273 A CA 2.217 54.252 52.037 -0.004 0.000 0.627 273 A CB -0.946 18.051 19.000 -0.004 0.000 0.818 273 A HN 0.700 nan 8.150 nan 0.000 0.445 274 E N -0.942 119.259 120.200 0.000 0.000 2.152 274 E HA -0.120 4.230 4.350 0.001 0.000 0.192 274 E C 2.300 178.901 176.600 0.003 0.000 0.983 274 E CA 0.822 57.222 56.400 0.000 0.000 0.818 274 E CB -0.068 29.634 29.700 0.004 0.000 0.758 274 E HN 0.539 nan 8.360 nan 0.000 0.467 275 R N 0.695 121.200 120.500 0.008 0.000 2.075 275 R HA -0.063 4.277 4.340 0.001 0.000 0.232 275 R C 2.019 178.320 176.300 0.002 0.000 1.126 275 R CA 1.241 57.349 56.100 0.013 0.000 0.963 275 R CB -0.098 30.215 30.300 0.023 0.000 0.858 275 R HN 0.088 nan 8.270 nan 0.000 0.435 276 N N 0.694 119.392 118.700 -0.003 0.000 2.120 276 N HA -0.169 4.572 4.740 0.001 0.000 0.188 276 N C 1.662 177.161 175.510 -0.018 0.000 1.024 276 N CA 1.284 54.327 53.050 -0.012 0.000 0.852 276 N CB -0.132 38.348 38.487 -0.013 0.000 1.003 276 N HN 0.342 nan 8.380 nan 0.000 0.424 277 Q N 0.237 120.027 119.800 -0.016 0.000 2.124 277 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 277 Q C 1.875 177.861 176.000 -0.024 0.000 0.977 277 Q CA 0.969 56.760 55.803 -0.021 0.000 0.850 277 Q CB 0.055 28.783 28.738 -0.017 0.000 0.901 277 Q HN 0.369 nan 8.270 nan 0.000 0.429 278 Q N 0.170 119.959 119.800 -0.018 0.000 2.123 278 Q HA -0.083 4.258 4.340 0.001 0.000 0.199 278 Q C 2.136 178.119 176.000 -0.029 0.000 0.966 278 Q CA 1.014 56.804 55.803 -0.022 0.000 0.845 278 Q CB -0.051 28.681 28.738 -0.011 0.000 0.907 278 Q HN 0.480 nan 8.270 nan 0.000 0.439 279 I N 0.767 121.321 120.570 -0.027 0.000 2.226 279 I HA -0.253 3.917 4.170 0.001 0.000 0.245 279 I C 2.362 178.454 176.117 -0.042 0.000 1.100 279 I CA 1.034 62.312 61.300 -0.036 0.000 1.374 279 I CB -0.426 37.553 38.000 -0.036 0.000 1.057 279 I HN 0.059 nan 8.210 nan 0.000 0.413 280 A N 0.954 123.749 122.820 -0.042 0.000 1.933 280 A HA -0.134 4.187 4.320 0.001 0.000 0.218 280 A C 2.434 179.982 177.584 -0.059 0.000 1.175 280 A CA 1.877 53.882 52.037 -0.053 0.000 0.628 280 A CB -1.391 17.579 19.000 -0.050 0.000 0.814 280 A HN 0.469 nan 8.150 nan 0.000 0.444 281 G N 0.027 108.797 108.800 -0.049 0.000 2.422 281 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 281 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 281 G C 1.508 176.380 174.900 -0.047 0.000 1.146 281 G CA 1.133 46.204 45.100 -0.048 0.000 0.769 281 G HN 0.494 nan 8.290 nan 0.000 0.547 282 I N 1.208 121.750 120.570 -0.046 0.000 2.252 282 I HA -0.070 4.100 4.170 0.001 0.000 0.245 282 I C 3.080 179.179 176.117 -0.030 0.000 1.102 282 I CA 0.962 62.237 61.300 -0.041 0.000 1.385 282 I CB -0.435 37.537 38.000 -0.047 0.000 1.064 282 I HN 0.238 nan 8.210 nan 0.000 0.414 283 G N 0.540 109.314 108.800 -0.044 0.000 2.440 283 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 283 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 283 G C 1.863 176.697 174.900 -0.110 0.000 1.154 283 G CA 0.843 45.908 45.100 -0.057 0.000 0.767 283 G HN 0.492 nan 8.290 nan 0.000 0.552 284 A N 1.155 123.905 122.820 -0.116 0.000 1.902 284 A HA 0.264 4.584 4.320 0.001 0.000 0.217 284 A C 2.815 180.328 177.584 -0.118 0.000 1.181 284 A CA 2.227 54.174 52.037 -0.150 0.000 0.623 284 A CB -0.752 18.180 19.000 -0.113 0.000 0.818 284 A HN 0.785 nan 8.150 nan 0.000 0.443 285 A N -0.250 122.549 122.820 -0.034 0.000 1.902 285 A HA -0.028 4.292 4.320 0.001 0.000 0.217 285 A C 2.162 179.804 177.584 0.097 0.000 1.181 285 A CA 1.469 53.547 52.037 0.068 0.000 0.623 285 A CB -0.576 18.474 19.000 0.084 0.000 0.818 285 A HN 0.477 nan 8.150 nan 0.000 0.443 286 L N -0.710 120.559 121.223 0.077 0.000 2.046 286 L HA -0.173 4.168 4.340 0.001 0.000 0.208 286 L C 2.492 179.531 176.870 0.282 0.000 1.077 286 L CA 1.256 56.216 54.840 0.199 0.000 0.747 286 L CB -0.528 41.681 42.059 0.250 0.000 0.896 286 L HN 0.367 nan 8.230 nan 0.000 0.432 287 I N -0.207 120.330 120.570 -0.055 0.000 2.179 287 I HA -0.283 3.888 4.170 0.001 0.000 0.242 287 I C 2.391 178.432 176.117 -0.126 0.000 1.088 287 I CA 1.464 62.532 61.300 -0.387 0.000 1.357 287 I CB -0.259 37.243 38.000 -0.829 0.000 1.051 287 I HN 0.269 nan 8.210 nan 0.000 0.409 288 E N -0.340 119.705 120.200 -0.258 0.000 2.268 288 E HA -0.135 4.215 4.350 0.001 0.000 0.195 288 E C 0.240 176.505 176.600 -0.559 0.000 0.995 288 E CA 0.754 56.884 56.400 -0.450 0.000 0.836 288 E CB 0.097 29.370 29.700 -0.711 0.000 0.763 288 E HN 0.569 nan 8.360 nan 0.000 0.491 289 H N -1.505 117.659 119.070 0.157 0.000 2.535 289 H HA 0.024 4.580 4.556 0.001 0.000 0.232 289 H C 0.074 175.532 175.328 0.218 0.000 1.405 289 H CA -0.403 55.735 56.048 0.149 0.000 1.224 289 H CB -0.532 29.273 29.762 0.071 0.000 1.763 289 H HN 0.307 nan 8.280 nan 0.000 0.529 290 W N 1.656 123.045 121.300 0.149 0.000 2.418 290 W HA -0.045 4.616 4.660 0.001 0.000 0.292 290 W C -0.209 176.386 176.519 0.126 0.000 1.213 290 W CA 0.777 58.228 57.345 0.176 0.000 1.283 290 W CB 0.586 30.224 29.460 0.296 0.000 1.119 290 W HN 0.241 nan 8.180 nan 0.000 0.542 291 Q N 2.251 122.177 119.800 0.210 0.000 2.402 291 Q HA 0.238 4.578 4.340 0.001 0.000 0.238 291 Q C -0.522 175.482 176.000 0.006 0.000 1.126 291 Q CA 0.681 56.530 55.803 0.077 0.000 0.904 291 Q CB 0.745 29.559 28.738 0.127 0.000 1.357 291 Q HN 0.280 nan 8.270 nan 0.000 0.491 292 R N 0.000 120.451 120.500 -0.082 0.000 2.786 292 R HA 0.000 4.340 4.340 0.001 0.000 0.208 292 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 292 R CB 0.000 30.250 30.300 -0.082 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535