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 2a6w_1_B DATA FIRST_RESID 8 DATA SEQUENCE LKWNKGYSLP NLLEVTDQQK ELSQWTLGDK VKLEEGRFVL TPGKNTKGSL DATA SEQUENCE WLKPEYSIKD AMTIEWTFRS FGFRGSTKGG LAFWLKQGNE GDSTELFGGS DATA SEQUENCE SKKFNGLMIL LRLDDKLGES VTAYLNDGTK DLDIESSPYF AScLFQYQDS DATA SEQUENCE MVPSTLRLTY NPLDNHLLKL QMDNRVcFQT RKVKFMGSSP FRIGTSAIND DATA SEQUENCE ASKESFEILK MKLYDGVIE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.105 176.870 0.392 0.000 1.165 8 L CA 0.000 54.992 54.840 0.254 0.000 0.813 8 L CB 0.000 42.200 42.059 0.235 0.000 0.961 9 K N 3.122 123.667 120.400 0.241 0.000 2.276 9 K HA 0.342 4.661 4.320 -0.002 0.000 0.283 9 K C -0.507 176.183 176.600 0.150 0.000 1.044 9 K CA -0.216 56.109 56.287 0.062 0.000 0.944 9 K CB 1.216 33.674 32.500 -0.070 0.000 1.012 9 K HN 0.562 nan 8.250 nan 0.000 0.472 10 W N 1.514 122.731 121.300 -0.140 0.000 2.578 10 W HA 0.378 5.037 4.660 -0.001 0.000 0.364 10 W C 0.035 176.446 176.519 -0.181 0.000 1.144 10 W CA -1.071 56.020 57.345 -0.424 0.000 1.242 10 W CB 0.323 29.287 29.460 -0.827 0.000 1.382 10 W HN 0.311 nan 8.180 nan 0.000 0.625 11 N N 1.795 120.498 118.700 0.005 0.000 2.439 11 N HA 0.064 4.803 4.740 -0.002 0.000 0.243 11 N C 0.677 176.280 175.510 0.155 0.000 1.088 11 N CA 0.054 53.146 53.050 0.069 0.000 0.940 11 N CB 0.719 39.316 38.487 0.182 0.000 1.180 11 N HN 0.598 nan 8.380 nan 0.000 0.505 12 K N 1.794 122.194 120.400 0.000 0.000 2.152 12 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 12 K C 1.570 178.243 176.600 0.123 0.000 1.048 12 K CA 1.361 57.702 56.287 0.089 0.000 0.933 12 K CB 0.053 32.525 32.500 -0.047 0.000 0.721 12 K HN 0.544 nan 8.250 nan 0.000 0.447 13 G N -0.397 108.440 108.800 0.061 0.000 2.534 13 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 13 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 13 G C 0.548 175.239 174.900 -0.349 0.000 1.128 13 G CA 0.446 45.471 45.100 -0.124 0.000 0.784 13 G HN 0.294 nan 8.290 nan 0.000 0.542 14 Y N 0.629 120.972 120.300 0.073 0.000 2.716 14 Y HA 0.461 5.010 4.550 -0.002 0.000 0.260 14 Y C 0.604 176.542 175.900 0.064 0.000 1.141 14 Y CA -0.595 57.516 58.100 0.018 0.000 1.168 14 Y CB 0.596 39.048 38.460 -0.013 0.000 1.189 14 Y HN -0.003 nan 8.280 nan 0.000 0.549 15 S N 0.101 115.971 115.700 0.284 0.000 2.671 15 S HA 0.602 5.071 4.470 -0.002 0.000 0.299 15 S C -0.681 174.212 174.600 0.488 0.000 1.116 15 S CA -0.796 57.585 58.200 0.301 0.000 0.912 15 S CB 1.734 65.085 63.200 0.251 0.000 1.130 15 S HN 0.110 nan 8.310 nan 0.000 0.501 16 L N 3.150 124.500 121.223 0.212 0.000 2.350 16 L HA 0.403 4.742 4.340 -0.002 0.000 0.275 16 L C -1.867 175.043 176.870 0.068 0.000 1.099 16 L CA -1.780 53.062 54.840 0.003 0.000 0.808 16 L CB 0.782 42.656 42.059 -0.308 0.000 1.149 16 L HN 0.418 nan 8.230 nan 0.000 0.442 17 P HA -0.015 nan 4.420 nan 0.000 0.274 17 P C -0.737 176.583 177.300 0.034 0.000 1.256 17 P CA -0.593 62.572 63.100 0.108 0.000 0.795 17 P CB 0.417 32.183 31.700 0.111 0.000 1.038 18 N N 0.978 119.704 118.700 0.043 0.000 2.417 18 N HA -0.033 4.706 4.740 -0.002 0.000 0.272 18 N C 1.122 176.613 175.510 -0.031 0.000 1.304 18 N CA 0.247 53.296 53.050 -0.002 0.000 0.906 18 N CB 0.031 38.531 38.487 0.022 0.000 1.135 18 N HN 0.313 nan 8.380 nan 0.000 0.483 19 L N 3.466 124.645 121.223 -0.075 0.000 2.240 19 L HA -0.120 4.219 4.340 -0.002 0.000 0.211 19 L C 2.137 178.928 176.870 -0.131 0.000 1.106 19 L CA 0.217 54.971 54.840 -0.143 0.000 0.793 19 L CB -0.228 41.689 42.059 -0.236 0.000 0.927 19 L HN 0.471 nan 8.230 nan 0.000 0.446 20 L N 0.427 121.596 121.223 -0.091 0.000 2.079 20 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 20 L C 2.201 179.040 176.870 -0.051 0.000 1.081 20 L CA 1.872 56.670 54.840 -0.070 0.000 0.752 20 L CB -0.377 41.652 42.059 -0.050 0.000 0.896 20 L HN 0.221 nan 8.230 nan 0.000 0.433 21 E N -1.494 118.684 120.200 -0.036 0.000 2.435 21 E HA 0.030 4.379 4.350 -0.002 0.000 0.195 21 E C 0.493 177.084 176.600 -0.015 0.000 1.029 21 E CA -0.211 56.179 56.400 -0.017 0.000 0.865 21 E CB 0.251 29.953 29.700 0.003 0.000 0.833 21 E HN 0.203 nan 8.360 nan 0.000 0.510 22 V N 1.723 121.619 119.914 -0.030 0.000 2.694 22 V HA -0.089 4.030 4.120 -0.002 0.000 0.306 22 V C 1.319 177.404 176.094 -0.016 0.000 1.054 22 V CA 1.495 63.784 62.300 -0.019 0.000 1.161 22 V CB 1.095 32.894 31.823 -0.041 0.000 0.916 22 V HN 0.404 nan 8.190 nan 0.000 0.490 23 T N -0.896 113.659 114.554 0.002 0.000 3.105 23 T HA 0.136 4.485 4.350 -0.002 0.000 0.257 23 T C 0.261 174.969 174.700 0.014 0.000 0.949 23 T CA 0.014 62.116 62.100 0.004 0.000 0.959 23 T CB 0.372 69.244 68.868 0.006 0.000 1.205 23 T HN 0.530 nan 8.240 nan 0.000 0.496 24 D N 1.133 121.547 120.400 0.024 0.000 2.441 24 D HA 0.359 4.998 4.640 -0.002 0.000 0.231 24 D C 0.814 177.142 176.300 0.048 0.000 1.073 24 D CA -0.306 53.714 54.000 0.033 0.000 0.850 24 D CB 1.881 42.701 40.800 0.033 0.000 1.062 24 D HN 0.241 nan 8.370 nan 0.000 0.524 25 Q N 1.973 121.806 119.800 0.055 0.000 2.016 25 Q HA -0.149 4.190 4.340 -0.002 0.000 0.200 25 Q C 1.592 177.652 176.000 0.100 0.000 0.978 25 Q CA 1.233 57.085 55.803 0.082 0.000 0.833 25 Q CB 0.289 29.081 28.738 0.090 0.000 0.895 25 Q HN 0.609 nan 8.270 nan 0.000 0.427 26 Q N 0.448 120.298 119.800 0.084 0.000 2.135 26 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 26 Q C 1.994 178.043 176.000 0.081 0.000 0.981 26 Q CA 1.473 57.327 55.803 0.083 0.000 0.856 26 Q CB -0.026 28.750 28.738 0.064 0.000 0.902 26 Q HN 0.162 nan 8.270 nan 0.000 0.425 27 K N 0.825 121.267 120.400 0.070 0.000 1.973 27 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 27 K C 1.626 178.274 176.600 0.081 0.000 1.045 27 K CA 1.486 57.811 56.287 0.064 0.000 0.937 27 K CB 0.118 32.647 32.500 0.049 0.000 0.721 27 K HN 0.109 nan 8.250 nan 0.000 0.438 28 E N 0.074 120.326 120.200 0.087 0.000 2.299 28 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 28 E C 0.915 177.607 176.600 0.154 0.000 0.998 28 E CA 0.447 56.908 56.400 0.101 0.000 0.851 28 E CB 0.270 30.017 29.700 0.078 0.000 0.795 28 E HN 0.312 nan 8.360 nan 0.000 0.492 29 L N 1.240 122.570 121.223 0.179 0.000 2.928 29 L HA 0.125 4.464 4.340 -0.002 0.000 0.246 29 L C 1.753 178.787 176.870 0.274 0.000 1.239 29 L CA -0.187 54.816 54.840 0.273 0.000 1.035 29 L CB 0.161 42.383 42.059 0.273 0.000 1.360 29 L HN 0.079 nan 8.230 nan 0.000 0.529 30 S N -1.003 114.811 115.700 0.190 0.000 2.442 30 S HA -0.148 4.321 4.470 -0.002 0.000 0.236 30 S C 1.585 176.248 174.600 0.105 0.000 1.007 30 S CA 0.632 58.909 58.200 0.129 0.000 0.965 30 S CB -0.037 63.212 63.200 0.081 0.000 0.773 30 S HN 0.446 nan 8.310 nan 0.000 0.504 31 Q N -0.398 119.473 119.800 0.120 0.000 2.360 31 Q HA 0.251 4.590 4.340 -0.002 0.000 0.202 31 Q C -0.978 174.888 176.000 -0.224 0.000 0.915 31 Q CA 0.160 55.927 55.803 -0.061 0.000 0.943 31 Q CB -0.049 28.607 28.738 -0.138 0.000 1.064 31 Q HN 0.709 nan 8.270 nan 0.000 0.511 32 W N 0.379 121.719 121.300 0.067 0.000 2.736 32 W HA 0.331 4.989 4.660 -0.002 0.000 0.335 32 W C -0.250 176.316 176.519 0.078 0.000 1.059 32 W CA -0.569 56.824 57.345 0.080 0.000 1.226 32 W CB 1.458 30.953 29.460 0.059 0.000 1.416 32 W HN -0.361 nan 8.180 nan 0.000 0.505 33 T N 4.268 119.009 114.554 0.312 0.000 2.743 33 T HA 0.384 4.733 4.350 -0.002 0.000 0.292 33 T C -0.509 174.329 174.700 0.230 0.000 0.972 33 T CA -0.621 61.616 62.100 0.229 0.000 0.967 33 T CB 0.192 69.172 68.868 0.187 0.000 0.926 33 T HN -0.058 nan 8.240 nan 0.000 0.459 34 L N 3.721 125.039 121.223 0.158 0.000 2.313 34 L HA 0.543 4.882 4.340 -0.002 0.000 0.282 34 L C 0.959 177.890 176.870 0.101 0.000 1.092 34 L CA 0.190 55.088 54.840 0.097 0.000 0.831 34 L CB 0.489 42.606 42.059 0.096 0.000 1.159 34 L HN 0.768 nan 8.230 nan 0.000 0.442 35 G N 1.472 110.329 108.800 0.094 0.000 2.415 35 G HA2 0.520 4.479 3.960 -0.002 0.000 0.327 35 G HA3 0.520 4.479 3.960 -0.002 0.000 0.327 35 G C -0.292 174.648 174.900 0.068 0.000 1.182 35 G CA -0.196 44.961 45.100 0.095 0.000 0.924 35 G HN 0.722 nan 8.290 nan 0.000 0.470 36 D N 0.337 120.771 120.400 0.058 0.000 3.608 36 D HA -0.194 4.445 4.640 -0.002 0.000 0.152 36 D C 0.749 177.081 176.300 0.054 0.000 0.971 36 D CA 1.199 55.228 54.000 0.049 0.000 1.072 36 D CB -0.228 40.598 40.800 0.044 0.000 0.507 36 D HN 0.408 nan 8.370 nan 0.000 0.520 37 K N 0.867 121.300 120.400 0.055 0.000 2.417 37 K HA 0.230 4.549 4.320 -0.002 0.000 0.196 37 K C 0.360 177.007 176.600 0.079 0.000 1.023 37 K CA -0.048 56.276 56.287 0.062 0.000 1.122 37 K CB 0.077 32.611 32.500 0.057 0.000 0.850 37 K HN 0.279 nan 8.250 nan 0.000 0.521 38 V N 2.360 122.323 119.914 0.081 0.000 2.788 38 V HA -0.024 4.095 4.120 -0.002 0.000 0.307 38 V C -0.002 176.190 176.094 0.163 0.000 1.069 38 V CA 0.451 62.816 62.300 0.107 0.000 1.173 38 V CB 0.307 32.157 31.823 0.046 0.000 0.925 38 V HN 0.357 nan 8.190 nan 0.000 0.492 39 K N 5.587 126.121 120.400 0.224 0.000 2.513 39 K HA 0.515 4.834 4.320 -0.002 0.000 0.251 39 K C -1.593 175.144 176.600 0.229 0.000 0.939 39 K CA -0.915 55.495 56.287 0.204 0.000 0.793 39 K CB 1.718 34.290 32.500 0.119 0.000 1.241 39 K HN 0.612 nan 8.250 nan 0.000 0.431 40 L N 3.144 124.443 121.223 0.127 0.000 2.319 40 L HA 0.390 4.729 4.340 -0.002 0.000 0.280 40 L C -0.925 175.891 176.870 -0.090 0.000 1.099 40 L CA 0.750 55.488 54.840 -0.170 0.000 0.828 40 L CB 0.787 42.646 42.059 -0.333 0.000 1.150 40 L HN 0.844 nan 8.230 nan 0.000 0.442 41 E N 3.900 124.038 120.200 -0.104 0.000 2.294 41 E HA 0.202 4.552 4.350 -0.002 0.000 0.272 41 E C -0.900 175.663 176.600 -0.062 0.000 0.896 41 E CA -0.480 55.892 56.400 -0.047 0.000 0.802 41 E CB 0.820 30.521 29.700 0.001 0.000 1.267 41 E HN 0.599 nan 8.360 nan 0.000 0.406 42 E N 2.615 122.781 120.200 -0.056 0.000 2.202 42 E HA -0.289 4.060 4.350 -0.002 0.000 0.214 42 E C 0.509 177.064 176.600 -0.075 0.000 1.303 42 E CA 1.472 57.841 56.400 -0.053 0.000 0.714 42 E CB -1.448 28.234 29.700 -0.029 0.000 1.130 42 E HN 1.062 nan 8.360 nan 0.000 0.356 43 G N 0.100 108.830 108.800 -0.118 0.000 2.157 43 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.248 43 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.248 43 G C 0.156 174.957 174.900 -0.165 0.000 0.979 43 G CA 0.503 45.521 45.100 -0.136 0.000 0.650 43 G HN 0.560 nan 8.290 nan 0.000 0.529 44 R N -0.991 119.401 120.500 -0.180 0.000 2.764 44 R HA 0.713 5.052 4.340 -0.002 0.000 0.270 44 R C -1.632 174.558 176.300 -0.182 0.000 1.014 44 R CA -1.360 54.642 56.100 -0.164 0.000 0.904 44 R CB 0.222 30.507 30.300 -0.024 0.000 1.236 44 R HN 0.157 nan 8.270 nan 0.000 0.466 45 F N 0.528 120.490 119.950 0.021 0.000 2.410 45 F HA 0.378 4.904 4.527 -0.002 0.000 0.348 45 F C 0.392 176.227 175.800 0.058 0.000 1.106 45 F CA -0.462 57.554 58.000 0.028 0.000 1.163 45 F CB 1.757 40.763 39.000 0.010 0.000 1.129 45 F HN 0.118 nan 8.300 nan 0.000 0.516 46 V N 6.362 126.430 119.914 0.256 0.000 2.311 46 V HA 0.132 4.251 4.120 -0.002 0.000 0.275 46 V C 0.937 177.143 176.094 0.186 0.000 1.022 46 V CA -0.368 62.047 62.300 0.193 0.000 0.830 46 V CB 0.905 32.811 31.823 0.137 0.000 1.012 46 V HN 0.761 nan 8.190 nan 0.000 0.452 47 L N 3.480 124.809 121.223 0.177 0.000 2.141 47 L HA -0.013 4.327 4.340 -0.002 0.000 0.209 47 L C 1.363 178.311 176.870 0.131 0.000 1.094 47 L CA 1.397 56.312 54.840 0.124 0.000 0.763 47 L CB -0.204 41.901 42.059 0.077 0.000 0.908 47 L HN 0.845 nan 8.230 nan 0.000 0.437 48 T N -4.476 110.176 114.554 0.164 0.000 3.317 48 T HA 0.305 4.654 4.350 -0.002 0.000 0.361 48 T C -2.116 172.644 174.700 0.100 0.000 1.499 48 T CA -1.402 60.784 62.100 0.144 0.000 1.529 48 T CB 0.975 69.975 68.868 0.221 0.000 0.997 48 T HN -0.124 nan 8.240 nan 0.000 0.624 49 P HA 0.195 nan 4.420 nan 0.000 0.231 49 P C 0.925 178.249 177.300 0.041 0.000 1.168 49 P CA 0.515 63.654 63.100 0.064 0.000 0.779 49 P CB 0.138 31.879 31.700 0.068 0.000 0.844 50 G N -0.414 108.408 108.800 0.037 0.000 2.735 50 G HA2 0.409 4.368 3.960 -0.002 0.000 0.301 50 G HA3 0.409 4.368 3.960 -0.002 0.000 0.301 50 G C -0.958 173.948 174.900 0.009 0.000 1.279 50 G CA -0.716 44.396 45.100 0.019 0.000 1.019 50 G HN -0.162 nan 8.290 nan 0.000 0.497 51 K N 1.224 121.620 120.400 -0.006 0.000 2.401 51 K HA 0.059 4.378 4.320 -0.002 0.000 0.278 51 K C -0.049 176.548 176.600 -0.006 0.000 1.018 51 K CA -0.061 56.214 56.287 -0.020 0.000 0.981 51 K CB 0.263 32.745 32.500 -0.030 0.000 0.933 51 K HN 0.519 nan 8.250 nan 0.000 0.477 52 N N 1.556 120.253 118.700 -0.005 0.000 2.705 52 N HA -0.160 4.579 4.740 -0.002 0.000 0.255 52 N C -0.616 174.904 175.510 0.018 0.000 1.008 52 N CA 1.414 54.466 53.050 0.004 0.000 0.742 52 N CB -1.311 37.172 38.487 -0.006 0.000 0.906 52 N HN 0.788 nan 8.380 nan 0.000 0.541 53 T N -2.030 112.545 114.554 0.036 0.000 2.940 53 T HA 0.681 5.030 4.350 -0.002 0.000 0.288 53 T C 0.234 174.971 174.700 0.062 0.000 1.033 53 T CA -0.934 61.193 62.100 0.045 0.000 1.033 53 T CB 2.944 71.843 68.868 0.052 0.000 1.079 53 T HN 0.335 nan 8.240 nan 0.000 0.496 54 K N -0.002 120.429 120.400 0.053 0.000 2.385 54 K HA 0.838 5.157 4.320 -0.002 0.000 0.248 54 K C -0.589 176.042 176.600 0.052 0.000 0.955 54 K CA -1.211 55.108 56.287 0.054 0.000 0.816 54 K CB 2.211 34.733 32.500 0.035 0.000 1.250 54 K HN 0.960 nan 8.250 nan 0.000 0.434 55 G N -0.075 108.751 108.800 0.043 0.000 2.677 55 G HA2 0.580 4.539 3.960 -0.002 0.000 0.291 55 G HA3 0.580 4.539 3.960 -0.002 0.000 0.291 55 G C -1.562 173.334 174.900 -0.007 0.000 1.435 55 G CA -0.765 44.355 45.100 0.032 0.000 0.826 55 G HN 0.880 nan 8.290 nan 0.000 0.491 56 S N -0.882 114.809 115.700 -0.014 0.000 2.547 56 S HA 0.745 5.214 4.470 -0.002 0.000 0.270 56 S C -1.506 173.050 174.600 -0.074 0.000 1.150 56 S CA -0.817 57.342 58.200 -0.069 0.000 0.850 56 S CB 1.605 64.826 63.200 0.034 0.000 1.118 56 S HN 0.745 nan 8.310 nan 0.000 0.461 57 L N 1.632 122.751 121.223 -0.173 0.000 2.376 57 L HA 0.605 4.944 4.340 -0.002 0.000 0.275 57 L C -1.670 175.271 176.870 0.118 0.000 0.987 57 L CA -0.267 54.570 54.840 -0.005 0.000 0.828 57 L CB 1.533 43.502 42.059 -0.150 0.000 1.249 57 L HN 0.800 nan 8.230 nan 0.000 0.409 58 W N 4.058 125.571 121.300 0.355 0.000 2.600 58 W HA 0.485 5.143 4.660 -0.003 0.000 0.325 58 W C -0.448 176.066 176.519 -0.007 0.000 1.034 58 W CA -0.672 56.801 57.345 0.212 0.000 1.226 58 W CB 1.938 31.428 29.460 0.051 0.000 1.379 58 W HN 0.183 nan 8.180 nan 0.000 0.466 59 L N 4.554 125.685 121.223 -0.154 0.000 2.410 59 L HA 0.146 4.485 4.340 -0.002 0.000 0.273 59 L C 1.122 177.865 176.870 -0.212 0.000 1.152 59 L CA 0.690 55.082 54.840 -0.747 0.000 0.855 59 L CB 0.691 42.292 42.059 -0.764 0.000 1.129 59 L HN 0.538 nan 8.230 nan 0.000 0.463 60 K N 4.306 124.548 120.400 -0.264 0.000 2.021 60 K HA 0.099 4.418 4.320 -0.002 0.000 0.205 60 K C -1.485 175.072 176.600 -0.073 0.000 1.047 60 K CA 0.449 56.668 56.287 -0.113 0.000 0.943 60 K CB -0.883 31.556 32.500 -0.102 0.000 0.725 60 K HN 0.596 nan 8.250 nan 0.000 0.439 61 P HA 0.033 nan 4.420 nan 0.000 0.271 61 P C -1.019 176.396 177.300 0.191 0.000 1.216 61 P CA 0.438 63.529 63.100 -0.015 0.000 0.771 61 P CB 0.730 32.292 31.700 -0.229 0.000 0.864 62 E N 1.475 121.812 120.200 0.228 0.000 2.313 62 E HA 0.223 4.572 4.350 -0.002 0.000 0.272 62 E C -0.930 175.901 176.600 0.384 0.000 1.038 62 E CA -0.485 56.082 56.400 0.277 0.000 0.863 62 E CB 0.715 30.503 29.700 0.146 0.000 1.060 62 E HN 0.432 nan 8.360 nan 0.000 0.402 63 Y N 1.079 121.492 120.300 0.188 0.000 2.331 63 Y HA 0.245 4.794 4.550 -0.002 0.000 0.338 63 Y C -0.818 175.123 175.900 0.068 0.000 0.992 63 Y CA -0.622 57.461 58.100 -0.030 0.000 1.121 63 Y CB 1.316 39.676 38.460 -0.167 0.000 1.184 63 Y HN 0.316 nan 8.280 nan 0.000 0.469 64 S N 7.606 122.942 115.700 -0.606 0.000 2.420 64 S HA 0.387 4.856 4.470 -0.002 0.000 0.313 64 S C -0.309 173.933 174.600 -0.597 0.000 1.079 64 S CA -0.659 57.306 58.200 -0.392 0.000 1.104 64 S CB 0.294 63.349 63.200 -0.243 0.000 0.969 64 S HN 0.736 nan 8.310 nan 0.000 0.471 65 I N 3.832 124.322 120.570 -0.134 0.000 2.638 65 I HA 0.188 4.357 4.170 -0.002 0.000 0.286 65 I C 0.584 176.709 176.117 0.014 0.000 1.088 65 I CA -0.034 61.307 61.300 0.068 0.000 1.397 65 I CB 0.445 38.702 38.000 0.428 0.000 1.414 65 I HN 0.540 nan 8.210 nan 0.000 0.566 66 K N 4.097 124.513 120.400 0.028 0.000 4.447 66 K HA 0.195 4.514 4.320 -0.002 0.000 0.186 66 K C 0.916 177.526 176.600 0.017 0.000 1.136 66 K CA 0.012 56.307 56.287 0.013 0.000 1.893 66 K CB -0.540 31.960 32.500 -0.000 0.000 2.651 66 K HN 0.507 nan 8.250 nan 0.000 0.552 67 D N 0.522 120.923 120.400 0.002 0.000 2.162 67 D HA 0.111 4.750 4.640 -0.002 0.000 0.203 67 D C 0.075 176.341 176.300 -0.057 0.000 0.967 67 D CA 0.694 54.673 54.000 -0.035 0.000 0.840 67 D CB 0.368 41.150 40.800 -0.030 0.000 0.972 67 D HN 0.392 nan 8.370 nan 0.000 0.482 68 A N -0.443 122.375 122.820 -0.004 0.000 2.608 68 A HA 0.679 4.998 4.320 -0.002 0.000 0.292 68 A C -1.430 176.200 177.584 0.078 0.000 1.066 68 A CA -0.775 51.258 52.037 -0.005 0.000 0.676 68 A CB 1.114 20.095 19.000 -0.031 0.000 1.277 68 A HN 0.069 nan 8.150 nan 0.000 0.413 69 M N -0.417 119.226 119.600 0.071 0.000 2.531 69 M HA 0.838 5.317 4.480 -0.002 0.000 0.286 69 M C -1.262 175.048 176.300 0.017 0.000 1.232 69 M CA -0.348 54.986 55.300 0.058 0.000 0.877 69 M CB 2.301 34.919 32.600 0.029 0.000 1.726 69 M HN 0.449 nan 8.290 nan 0.000 0.463 70 T N 2.727 117.295 114.554 0.023 0.000 2.848 70 T HA 0.723 5.072 4.350 -0.002 0.000 0.285 70 T C -0.764 173.958 174.700 0.037 0.000 0.995 70 T CA -0.472 61.638 62.100 0.016 0.000 0.970 70 T CB 1.419 70.272 68.868 -0.025 0.000 0.976 70 T HN 0.608 nan 8.240 nan 0.000 0.441 71 I N 2.520 123.071 120.570 -0.031 0.000 2.436 71 I HA 0.369 4.538 4.170 -0.002 0.000 0.289 71 I C -0.041 176.017 176.117 -0.099 0.000 1.010 71 I CA -0.611 60.633 61.300 -0.093 0.000 1.098 71 I CB 1.797 39.733 38.000 -0.105 0.000 1.266 71 I HN 0.472 nan 8.210 nan 0.000 0.434 72 E N 5.495 125.604 120.200 -0.151 0.000 2.191 72 E HA 0.298 4.647 4.350 -0.002 0.000 0.263 72 E C -1.759 174.702 176.600 -0.233 0.000 0.881 72 E CA -0.629 55.697 56.400 -0.122 0.000 0.757 72 E CB 1.911 31.591 29.700 -0.033 0.000 1.147 72 E HN 0.382 nan 8.360 nan 0.000 0.414 73 W N 1.379 122.610 121.300 -0.115 0.000 2.573 73 W HA 0.297 4.957 4.660 -0.000 0.000 0.326 73 W C -0.023 176.527 176.519 0.052 0.000 1.049 73 W CA -0.430 56.885 57.345 -0.049 0.000 1.220 73 W CB 1.920 31.259 29.460 -0.201 0.000 1.373 73 W HN 0.175 nan 8.180 nan 0.000 0.507 74 T N 4.874 119.624 114.554 0.326 0.000 2.758 74 T HA 0.610 4.959 4.350 -0.002 0.000 0.285 74 T C -0.891 174.016 174.700 0.345 0.000 0.981 74 T CA -0.353 61.876 62.100 0.215 0.000 0.965 74 T CB 0.148 69.053 68.868 0.061 0.000 0.927 74 T HN 0.269 nan 8.240 nan 0.000 0.448 75 F N 0.800 120.858 119.950 0.180 0.000 2.692 75 F HA 0.896 5.422 4.527 -0.002 0.000 0.320 75 F C -0.834 175.084 175.800 0.196 0.000 1.123 75 F CA -1.618 56.516 58.000 0.224 0.000 0.961 75 F CB 1.773 40.966 39.000 0.322 0.000 1.383 75 F HN 0.466 nan 8.300 nan 0.000 0.483 76 R N 0.745 121.424 120.500 0.298 0.000 2.594 76 R HA 0.560 4.899 4.340 -0.002 0.000 0.265 76 R C -2.026 174.515 176.300 0.403 0.000 1.070 76 R CA -0.624 55.594 56.100 0.196 0.000 0.909 76 R CB 2.165 32.509 30.300 0.073 0.000 1.243 76 R HN 0.985 nan 8.270 nan 0.000 0.455 77 S N 4.241 120.182 115.700 0.402 0.000 2.498 77 S HA 0.612 5.082 4.470 -0.002 0.000 0.317 77 S C -1.390 173.370 174.600 0.266 0.000 1.090 77 S CA -0.484 57.889 58.200 0.289 0.000 1.089 77 S CB 0.505 63.947 63.200 0.405 0.000 0.997 77 S HN 0.474 nan 8.310 nan 0.000 0.470 78 F N 3.148 123.082 119.950 -0.028 0.000 2.588 78 F HA 0.659 5.186 4.527 -0.001 0.000 0.314 78 F C 1.020 176.801 175.800 -0.031 0.000 1.069 78 F CA 0.259 58.246 58.000 -0.022 0.000 0.931 78 F CB 1.876 40.874 39.000 -0.003 0.000 1.260 78 F HN 0.822 nan 8.300 nan 0.000 0.465 79 G N 2.612 111.049 108.800 -0.605 0.000 2.284 79 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 79 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 79 G C -0.732 174.079 174.900 -0.148 0.000 1.009 79 G CA 0.094 44.911 45.100 -0.471 0.000 0.625 79 G HN 0.764 nan 8.290 nan 0.000 0.501 80 F N 0.560 120.366 119.950 -0.240 0.000 2.608 80 F HA 0.818 5.346 4.527 0.001 0.000 0.309 80 F C -0.568 175.157 175.800 -0.126 0.000 1.103 80 F CA -1.222 56.680 58.000 -0.162 0.000 0.954 80 F CB 1.911 40.834 39.000 -0.127 0.000 1.267 80 F HN 0.119 nan 8.300 nan 0.000 0.444 81 R N 3.222 123.233 120.500 -0.815 0.000 2.451 81 R HA 0.747 5.087 4.340 -0.002 0.000 0.307 81 R C -0.514 175.394 176.300 -0.654 0.000 0.965 81 R CA 0.044 55.832 56.100 -0.520 0.000 0.865 81 R CB 1.569 31.638 30.300 -0.385 0.000 1.174 81 R HN 1.127 nan 8.270 nan 0.000 0.455 82 G N 0.966 109.637 108.800 -0.214 0.000 2.359 82 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.303 82 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.303 82 G C -1.216 173.805 174.900 0.201 0.000 1.293 82 G CA -0.485 44.598 45.100 -0.028 0.000 0.964 82 G HN 0.706 nan 8.290 nan 0.000 0.531 83 S N -0.560 115.253 115.700 0.188 0.000 2.537 83 S HA 0.621 5.091 4.470 -0.002 0.000 0.286 83 S C 0.255 174.979 174.600 0.208 0.000 1.299 83 S CA 1.333 59.636 58.200 0.171 0.000 1.067 83 S CB 0.691 63.962 63.200 0.119 0.000 0.864 83 S HN 1.363 nan 8.310 nan 0.000 0.494 84 T N 3.497 118.156 114.554 0.176 0.000 2.883 84 T HA 0.405 4.754 4.350 -0.002 0.000 0.301 84 T C 0.457 175.239 174.700 0.138 0.000 1.158 84 T CA -0.973 61.206 62.100 0.131 0.000 1.007 84 T CB 1.821 70.780 68.868 0.150 0.000 1.186 84 T HN 0.636 nan 8.240 nan 0.000 0.499 85 K N 0.514 120.974 120.400 0.100 0.000 2.459 85 K HA 0.171 4.490 4.320 -0.002 0.000 0.193 85 K C 1.353 178.047 176.600 0.157 0.000 1.030 85 K CA -0.025 56.323 56.287 0.102 0.000 1.026 85 K CB 0.104 32.630 32.500 0.043 0.000 0.809 85 K HN 0.672 nan 8.250 nan 0.000 0.504 86 G N 0.461 109.393 108.800 0.220 0.000 2.553 86 G HA2 0.475 4.434 3.960 -0.002 0.000 0.278 86 G HA3 0.475 4.434 3.960 -0.002 0.000 0.278 86 G C -0.181 174.935 174.900 0.360 0.000 1.349 86 G CA -0.079 45.208 45.100 0.312 0.000 1.037 86 G HN 0.257 nan 8.290 nan 0.000 0.508 87 G N -2.106 106.801 108.800 0.179 0.000 2.411 87 G HA2 0.532 4.491 3.960 -0.002 0.000 0.295 87 G HA3 0.532 4.491 3.960 -0.002 0.000 0.295 87 G C -2.126 172.284 174.900 -0.817 0.000 1.542 87 G CA -0.627 44.343 45.100 -0.217 0.000 0.814 87 G HN 1.068 nan 8.290 nan 0.000 0.557 88 L N 1.109 121.720 121.223 -1.021 0.000 2.333 88 L HA 0.937 5.276 4.340 -0.002 0.000 0.280 88 L C 0.114 176.380 176.870 -1.007 0.000 1.004 88 L CA -0.634 53.546 54.840 -1.099 0.000 0.820 88 L CB 1.399 42.818 42.059 -1.067 0.000 1.247 88 L HN 1.285 nan 8.230 nan 0.000 0.416 89 A N 4.290 126.475 122.820 -1.057 0.000 2.374 89 A HA 0.846 5.165 4.320 -0.002 0.000 0.317 89 A C -1.539 175.162 177.584 -1.471 0.000 1.094 89 A CA -0.377 50.976 52.037 -1.140 0.000 0.765 89 A CB 0.791 19.161 19.000 -1.050 0.000 1.268 89 A HN 0.559 nan 8.150 nan 0.000 0.438 90 F N 0.226 119.568 119.950 -1.013 0.000 2.507 90 F HA 0.634 5.161 4.527 -0.000 0.000 0.325 90 F C -0.803 174.573 175.800 -0.707 0.000 1.116 90 F CA -0.125 57.361 58.000 -0.857 0.000 0.930 90 F CB 1.848 40.402 39.000 -0.742 0.000 1.146 90 F HN 0.616 nan 8.300 nan 0.000 0.447 91 W N 4.412 125.647 121.300 -0.109 0.000 2.736 91 W HA 0.726 5.384 4.660 -0.003 0.000 0.335 91 W C -1.489 175.132 176.519 0.170 0.000 1.059 91 W CA -0.782 56.574 57.345 0.019 0.000 1.226 91 W CB 1.647 31.112 29.460 0.008 0.000 1.416 91 W HN 0.151 nan 8.180 nan 0.000 0.505 92 L N 3.822 125.333 121.223 0.480 0.000 2.427 92 L HA 0.459 4.798 4.340 -0.002 0.000 0.264 92 L C -0.609 176.582 176.870 0.535 0.000 0.989 92 L CA -0.701 54.372 54.840 0.387 0.000 0.865 92 L CB 0.608 42.721 42.059 0.090 0.000 1.209 92 L HN 0.352 nan 8.230 nan 0.000 0.430 93 K N 2.873 123.606 120.400 0.555 0.000 2.350 93 K HA 0.792 5.111 4.320 -0.002 0.000 0.241 93 K C -1.064 175.745 176.600 0.349 0.000 0.994 93 K CA -0.860 55.716 56.287 0.483 0.000 0.839 93 K CB 2.474 35.200 32.500 0.378 0.000 1.244 93 K HN 0.471 nan 8.250 nan 0.000 0.443 94 Q N -0.655 119.298 119.800 0.254 0.000 2.626 94 Q HA 0.558 4.897 4.340 -0.002 0.000 0.300 94 Q C -0.670 175.378 176.000 0.079 0.000 0.988 94 Q CA -0.827 55.041 55.803 0.108 0.000 0.761 94 Q CB 2.312 31.079 28.738 0.049 0.000 1.494 94 Q HN 0.809 nan 8.270 nan 0.000 0.439 95 G N 1.048 109.862 108.800 0.024 0.000 2.760 95 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 95 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 95 G C -0.919 173.979 174.900 -0.004 0.000 1.359 95 G CA -0.682 44.426 45.100 0.013 0.000 0.861 95 G HN 0.558 nan 8.290 nan 0.000 0.541 96 N N 1.973 120.667 118.700 -0.011 0.000 2.508 96 N HA 0.341 5.080 4.740 -0.002 0.000 0.264 96 N C 0.320 175.810 175.510 -0.034 0.000 1.216 96 N CA 0.543 53.577 53.050 -0.027 0.000 0.943 96 N CB 1.066 39.538 38.487 -0.025 0.000 1.113 96 N HN 0.818 nan 8.380 nan 0.000 0.447 97 E N 0.185 120.346 120.200 -0.065 0.000 2.227 97 E HA 0.504 4.854 4.350 -0.002 0.000 0.268 97 E C 0.137 176.679 176.600 -0.096 0.000 0.907 97 E CA -1.023 55.319 56.400 -0.098 0.000 0.786 97 E CB 1.424 31.018 29.700 -0.178 0.000 1.191 97 E HN 0.469 nan 8.360 nan 0.000 0.411 98 G N 1.240 109.983 108.800 -0.095 0.000 2.679 98 G HA2 0.044 4.003 3.960 -0.002 0.000 0.202 98 G HA3 0.044 4.003 3.960 -0.002 0.000 0.202 98 G C 0.322 175.152 174.900 -0.117 0.000 1.566 98 G CA 0.562 45.611 45.100 -0.086 0.000 1.074 98 G HN 0.760 nan 8.290 nan 0.000 0.564 99 D N -1.948 118.390 120.400 -0.103 0.000 2.525 99 D HA 0.083 4.722 4.640 -0.002 0.000 0.231 99 D C 0.926 177.163 176.300 -0.106 0.000 1.216 99 D CA 0.038 53.970 54.000 -0.114 0.000 0.813 99 D CB -0.190 40.562 40.800 -0.080 0.000 1.108 99 D HN 0.252 nan 8.370 nan 0.000 0.524 100 S N 0.550 116.195 115.700 -0.092 0.000 2.576 100 S HA 0.229 4.698 4.470 -0.002 0.000 0.272 100 S C 0.947 175.501 174.600 -0.077 0.000 1.352 100 S CA 0.814 58.973 58.200 -0.069 0.000 1.021 100 S CB 0.658 63.829 63.200 -0.049 0.000 0.887 100 S HN 0.380 nan 8.310 nan 0.000 0.542 101 T N -0.541 113.986 114.554 -0.046 0.000 3.337 101 T HA 0.265 4.614 4.350 -0.002 0.000 0.299 101 T C 0.934 175.622 174.700 -0.019 0.000 0.998 101 T CA 0.071 62.155 62.100 -0.027 0.000 0.948 101 T CB -0.106 68.760 68.868 -0.003 0.000 1.170 101 T HN 0.782 nan 8.240 nan 0.000 0.508 102 E N 0.850 121.035 120.200 -0.025 0.000 2.204 102 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 102 E C 0.554 177.118 176.600 -0.060 0.000 0.989 102 E CA 0.247 56.624 56.400 -0.038 0.000 0.824 102 E CB -0.032 29.653 29.700 -0.026 0.000 0.756 102 E HN 0.438 nan 8.360 nan 0.000 0.477 103 L N 1.374 122.601 121.223 0.008 0.000 2.272 103 L HA 0.224 4.563 4.340 -0.002 0.000 0.284 103 L C -0.954 176.047 176.870 0.217 0.000 1.045 103 L CA -0.501 54.377 54.840 0.062 0.000 0.842 103 L CB -0.263 41.945 42.059 0.249 0.000 1.224 103 L HN 0.144 nan 8.230 nan 0.000 0.430 104 F N 4.307 124.297 119.950 0.067 0.000 3.079 104 F HA -0.196 4.331 4.527 0.001 0.000 0.274 104 F C 1.657 177.486 175.800 0.049 0.000 0.940 104 F CA 1.227 59.239 58.000 0.020 0.000 0.932 104 F CB -1.835 37.131 39.000 -0.057 0.000 0.891 104 F HN 0.827 nan 8.300 nan 0.000 0.722 105 G N -1.153 107.715 108.800 0.112 0.000 2.189 105 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.267 105 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.267 105 G C 1.141 176.103 174.900 0.104 0.000 0.975 105 G CA 0.499 45.648 45.100 0.080 0.000 0.644 105 G HN 1.377 nan 8.290 nan 0.000 0.537 106 G N -1.546 107.341 108.800 0.144 0.000 2.692 106 G HA2 0.543 4.502 3.960 -0.002 0.000 0.201 106 G HA3 0.543 4.502 3.960 -0.002 0.000 0.201 106 G C 0.281 175.019 174.900 -0.270 0.000 1.063 106 G CA 1.455 46.582 45.100 0.045 0.000 0.790 106 G HN 1.491 nan 8.290 nan 0.000 0.599 107 S N -0.776 114.721 115.700 -0.339 0.000 2.565 107 S HA 0.544 5.013 4.470 -0.002 0.000 0.269 107 S C -0.476 174.030 174.600 -0.157 0.000 1.153 107 S CA -0.038 57.892 58.200 -0.449 0.000 0.835 107 S CB 1.308 63.888 63.200 -1.033 0.000 1.122 107 S HN 0.445 nan 8.310 nan 0.000 0.462 108 S N 1.450 117.091 115.700 -0.097 0.000 2.566 108 S HA 0.171 4.641 4.470 -0.002 0.000 0.280 108 S C 1.173 175.868 174.600 0.157 0.000 1.343 108 S CA 0.211 58.424 58.200 0.021 0.000 1.036 108 S CB 0.307 63.523 63.200 0.027 0.000 0.866 108 S HN 0.712 nan 8.310 nan 0.000 0.526 109 K N 1.719 122.222 120.400 0.171 0.000 2.280 109 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 109 K C 0.576 177.368 176.600 0.320 0.000 1.047 109 K CA 0.934 57.383 56.287 0.270 0.000 0.942 109 K CB -0.027 32.560 32.500 0.145 0.000 0.739 109 K HN 0.456 nan 8.250 nan 0.000 0.457 110 K N 1.208 121.732 120.400 0.207 0.000 2.266 110 K HA 0.130 4.449 4.320 -0.002 0.000 0.274 110 K C -1.129 175.588 176.600 0.194 0.000 1.090 110 K CA -0.383 55.971 56.287 0.111 0.000 0.925 110 K CB 0.238 32.764 32.500 0.044 0.000 1.225 110 K HN -0.115 nan 8.250 nan 0.000 0.458 111 F N 0.512 120.505 119.950 0.072 0.000 2.643 111 F HA 0.502 5.028 4.527 -0.002 0.000 0.314 111 F C -1.173 174.698 175.800 0.117 0.000 1.096 111 F CA -1.300 56.750 58.000 0.084 0.000 0.953 111 F CB 1.158 40.235 39.000 0.128 0.000 1.345 111 F HN 0.133 nan 8.300 nan 0.000 0.468 112 N N 0.716 119.566 118.700 0.251 0.000 2.479 112 N HA 0.658 5.397 4.740 -0.002 0.000 0.261 112 N C -0.251 175.514 175.510 0.424 0.000 0.979 112 N CA 0.493 53.644 53.050 0.168 0.000 0.930 112 N CB 1.496 40.053 38.487 0.117 0.000 1.172 112 N HN 1.292 nan 8.380 nan 0.000 0.499 113 G N 1.460 110.547 108.800 0.480 0.000 2.347 113 G HA2 0.122 4.081 3.960 -0.002 0.000 0.224 113 G HA3 0.122 4.081 3.960 -0.002 0.000 0.224 113 G C -2.157 173.212 174.900 0.783 0.000 1.318 113 G CA -0.633 44.889 45.100 0.703 0.000 1.016 113 G HN 0.528 nan 8.290 nan 0.000 0.469 114 L N 0.417 122.123 121.223 0.805 0.000 2.386 114 L HA 0.935 5.274 4.340 -0.002 0.000 0.271 114 L C -0.332 176.823 176.870 0.474 0.000 0.993 114 L CA -0.712 54.528 54.840 0.666 0.000 0.819 114 L CB 1.880 44.309 42.059 0.616 0.000 1.294 114 L HN 0.908 nan 8.230 nan 0.000 0.414 115 M N 5.888 125.684 119.600 0.327 0.000 2.190 115 M HA 0.577 5.056 4.480 -0.002 0.000 0.312 115 M C -1.766 174.481 176.300 -0.089 0.000 0.990 115 M CA -0.392 54.786 55.300 -0.203 0.000 0.927 115 M CB 1.233 33.568 32.600 -0.442 0.000 1.571 115 M HN 0.623 nan 8.290 nan 0.000 0.427 116 I N 5.493 125.907 120.570 -0.261 0.000 2.378 116 I HA 0.391 4.560 4.170 -0.002 0.000 0.291 116 I C -1.249 174.660 176.117 -0.346 0.000 0.992 116 I CA -0.839 60.353 61.300 -0.181 0.000 1.154 116 I CB 1.826 39.774 38.000 -0.087 0.000 1.315 116 I HN 0.564 nan 8.210 nan 0.000 0.448 117 L N 8.070 129.107 121.223 -0.309 0.000 2.356 117 L HA 0.577 4.916 4.340 -0.002 0.000 0.277 117 L C -1.371 175.262 176.870 -0.395 0.000 0.996 117 L CA -0.469 54.090 54.840 -0.468 0.000 0.822 117 L CB 1.493 43.313 42.059 -0.399 0.000 1.256 117 L HN 0.373 nan 8.230 nan 0.000 0.413 118 L N 6.243 127.172 121.223 -0.491 0.000 2.280 118 L HA 0.768 5.107 4.340 -0.002 0.000 0.287 118 L C -0.093 176.572 176.870 -0.341 0.000 1.023 118 L CA 0.046 54.612 54.840 -0.456 0.000 0.819 118 L CB 1.076 42.727 42.059 -0.679 0.000 1.212 118 L HN 0.804 nan 8.230 nan 0.000 0.420 119 R N 2.426 122.897 120.500 -0.048 0.000 2.741 119 R HA 0.604 4.943 4.340 -0.002 0.000 0.274 119 R C -1.776 174.703 176.300 0.297 0.000 1.029 119 R CA -1.057 55.157 56.100 0.191 0.000 0.880 119 R CB 0.749 31.079 30.300 0.051 0.000 1.264 119 R HN 0.212 nan 8.270 nan 0.000 0.465 120 L N 2.288 123.679 121.223 0.280 0.000 2.312 120 L HA 0.260 4.599 4.340 -0.002 0.000 0.287 120 L C -0.258 176.703 176.870 0.153 0.000 1.091 120 L CA 0.250 55.206 54.840 0.192 0.000 0.846 120 L CB 0.788 42.942 42.059 0.158 0.000 1.219 120 L HN 0.505 nan 8.230 nan 0.000 0.439 121 D N 1.828 122.303 120.400 0.126 0.000 2.304 121 D HA -0.026 4.613 4.640 -0.002 0.000 0.250 121 D C 0.520 176.885 176.300 0.108 0.000 1.107 121 D CA -0.378 53.693 54.000 0.118 0.000 0.885 121 D CB 1.553 42.407 40.800 0.090 0.000 1.192 121 D HN 0.628 nan 8.370 nan 0.000 0.436 122 D N 3.545 124.013 120.400 0.113 0.000 2.190 122 D HA -0.245 4.394 4.640 -0.002 0.000 0.200 122 D C 1.165 177.515 176.300 0.083 0.000 0.992 122 D CA 1.615 55.671 54.000 0.093 0.000 0.854 122 D CB 0.019 40.872 40.800 0.088 0.000 0.936 122 D HN 0.430 nan 8.370 nan 0.000 0.462 123 K N -0.316 120.142 120.400 0.097 0.000 2.190 123 K HA 0.235 4.554 4.320 -0.002 0.000 0.202 123 K C 2.348 178.995 176.600 0.078 0.000 1.045 123 K CA 0.120 56.460 56.287 0.088 0.000 0.976 123 K CB 0.101 32.665 32.500 0.106 0.000 0.849 123 K HN 0.145 nan 8.250 nan 0.000 0.468 124 L N 0.823 122.094 121.223 0.081 0.000 2.240 124 L HA 0.031 4.370 4.340 -0.002 0.000 0.211 124 L C 1.179 178.080 176.870 0.052 0.000 1.106 124 L CA 0.661 55.534 54.840 0.054 0.000 0.793 124 L CB -0.571 41.494 42.059 0.009 0.000 0.927 124 L HN 0.450 nan 8.230 nan 0.000 0.446 125 G N 0.313 109.150 108.800 0.062 0.000 2.568 125 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.222 125 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.222 125 G C -0.410 174.544 174.900 0.090 0.000 1.321 125 G CA -0.626 44.511 45.100 0.062 0.000 0.893 125 G HN 0.254 nan 8.290 nan 0.000 0.569 126 E N 0.846 121.099 120.200 0.088 0.000 2.493 126 E HA 0.395 4.744 4.350 -0.002 0.000 0.255 126 E C 0.542 177.282 176.600 0.233 0.000 0.999 126 E CA 1.119 57.627 56.400 0.179 0.000 0.934 126 E CB 0.328 30.045 29.700 0.029 0.000 0.940 126 E HN 1.063 nan 8.360 nan 0.000 0.473 127 S N 0.535 116.414 115.700 0.298 0.000 2.567 127 S HA 0.405 4.874 4.470 -0.002 0.000 0.270 127 S C -0.878 173.763 174.600 0.069 0.000 1.152 127 S CA -1.108 57.184 58.200 0.153 0.000 0.835 127 S CB 1.270 64.472 63.200 0.002 0.000 1.115 127 S HN 0.161 nan 8.310 nan 0.000 0.459 128 V N 2.378 122.284 119.914 -0.014 0.000 2.394 128 V HA 0.746 4.865 4.120 -0.002 0.000 0.282 128 V C 0.200 176.135 176.094 -0.265 0.000 1.031 128 V CA -0.050 62.167 62.300 -0.139 0.000 0.881 128 V CB 1.114 32.864 31.823 -0.122 0.000 0.982 128 V HN 1.147 nan 8.190 nan 0.000 0.451 129 T N 1.950 116.294 114.554 -0.349 0.000 2.876 129 T HA 0.867 5.216 4.350 -0.002 0.000 0.289 129 T C -0.500 173.852 174.700 -0.580 0.000 1.014 129 T CA -0.684 61.044 62.100 -0.620 0.000 0.986 129 T CB 2.034 70.446 68.868 -0.760 0.000 1.021 129 T HN 0.941 nan 8.240 nan 0.000 0.458 130 A N 2.368 124.663 122.820 -0.875 0.000 2.343 130 A HA 0.787 5.107 4.320 -0.002 0.000 0.316 130 A C -1.545 175.553 177.584 -0.811 0.000 1.104 130 A CA -0.929 50.653 52.037 -0.759 0.000 0.768 130 A CB 0.770 19.072 19.000 -1.164 0.000 1.213 130 A HN 0.843 nan 8.150 nan 0.000 0.456 131 Y N 1.439 121.783 120.300 0.073 0.000 2.477 131 Y HA 0.625 5.174 4.550 -0.000 0.000 0.347 131 Y C -0.470 175.732 175.900 0.503 0.000 0.981 131 Y CA -1.060 57.240 58.100 0.332 0.000 1.033 131 Y CB 1.914 40.542 38.460 0.281 0.000 1.245 131 Y HN 0.481 nan 8.280 nan 0.000 0.455 132 L N 2.813 124.358 121.223 0.538 0.000 2.334 132 L HA 0.499 4.838 4.340 -0.002 0.000 0.276 132 L C -0.660 176.261 176.870 0.084 0.000 1.014 132 L CA -0.903 54.096 54.840 0.264 0.000 0.815 132 L CB 1.742 43.765 42.059 -0.060 0.000 1.268 132 L HN 0.817 nan 8.230 nan 0.000 0.428 133 N N 0.160 118.785 118.700 -0.124 0.000 2.284 133 N HA 0.380 5.119 4.740 -0.002 0.000 0.289 133 N C -0.994 174.360 175.510 -0.260 0.000 1.179 133 N CA -0.433 52.375 53.050 -0.403 0.000 0.774 133 N CB 2.100 39.888 38.487 -1.165 0.000 1.548 133 N HN 0.653 nan 8.380 nan 0.000 0.473 134 D N 1.098 121.380 120.400 -0.196 0.000 2.479 134 D HA 0.221 4.860 4.640 -0.002 0.000 0.218 134 D C 0.985 177.234 176.300 -0.086 0.000 1.177 134 D CA 0.179 54.116 54.000 -0.105 0.000 0.830 134 D CB 0.251 41.000 40.800 -0.086 0.000 1.014 134 D HN 0.845 nan 8.370 nan 0.000 0.503 135 G N 0.480 109.203 108.800 -0.128 0.000 2.176 135 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.253 135 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.253 135 G C 1.188 176.053 174.900 -0.058 0.000 0.979 135 G CA 0.854 45.911 45.100 -0.072 0.000 0.641 135 G HN 0.603 nan 8.290 nan 0.000 0.530 136 T N -1.820 112.693 114.554 -0.068 0.000 3.054 136 T HA 0.433 4.783 4.350 -0.002 0.000 0.259 136 T C 0.832 175.507 174.700 -0.042 0.000 1.092 136 T CA 1.482 63.554 62.100 -0.048 0.000 1.121 136 T CB 0.092 68.932 68.868 -0.046 0.000 0.912 136 T HN 1.086 nan 8.240 nan 0.000 0.489 137 K N -0.233 120.135 120.400 -0.053 0.000 2.533 137 K HA 0.498 4.817 4.320 -0.002 0.000 0.284 137 K C -2.092 174.489 176.600 -0.032 0.000 1.025 137 K CA -1.080 55.186 56.287 -0.035 0.000 0.900 137 K CB 0.717 33.199 32.500 -0.029 0.000 1.519 137 K HN -0.229 nan 8.250 nan 0.000 0.432 138 D N 1.400 121.798 120.400 -0.002 0.000 2.390 138 D HA 0.108 4.747 4.640 -0.002 0.000 0.249 138 D C -0.385 175.932 176.300 0.029 0.000 1.144 138 D CA -0.245 53.772 54.000 0.028 0.000 0.880 138 D CB 0.742 41.562 40.800 0.034 0.000 1.182 138 D HN 0.381 nan 8.370 nan 0.000 0.451 139 L N 2.636 123.900 121.223 0.068 0.000 2.418 139 L HA 0.094 4.433 4.340 -0.002 0.000 0.274 139 L C 0.036 176.952 176.870 0.076 0.000 1.135 139 L CA -0.010 54.880 54.840 0.083 0.000 0.870 139 L CB 0.500 42.675 42.059 0.194 0.000 1.154 139 L HN 0.166 nan 8.230 nan 0.000 0.462 140 D N 4.882 125.318 120.400 0.059 0.000 2.524 140 D HA 0.072 4.711 4.640 -0.002 0.000 0.222 140 D C 1.169 177.505 176.300 0.060 0.000 1.142 140 D CA 0.153 54.182 54.000 0.050 0.000 0.973 140 D CB 0.030 40.854 40.800 0.039 0.000 1.025 140 D HN 0.683 nan 8.370 nan 0.000 0.519 141 I N 1.757 122.355 120.570 0.046 0.000 2.546 141 I HA -0.151 4.018 4.170 -0.002 0.000 0.255 141 I C 1.490 177.671 176.117 0.106 0.000 1.163 141 I CA 0.630 61.952 61.300 0.037 0.000 1.457 141 I CB 0.384 38.376 38.000 -0.014 0.000 1.092 141 I HN 0.279 nan 8.210 nan 0.000 0.434 142 E N 0.255 120.504 120.200 0.082 0.000 2.268 142 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 142 E C 2.071 178.719 176.600 0.081 0.000 0.995 142 E CA 1.244 57.695 56.400 0.085 0.000 0.836 142 E CB -0.254 29.480 29.700 0.056 0.000 0.763 142 E HN 0.502 nan 8.360 nan 0.000 0.491 143 S N 0.084 115.826 115.700 0.070 0.000 2.607 143 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 143 S C 0.613 175.235 174.600 0.038 0.000 0.969 143 S CA 0.306 58.535 58.200 0.048 0.000 0.927 143 S CB -0.214 63.006 63.200 0.034 0.000 0.772 143 S HN 0.004 nan 8.310 nan 0.000 0.533 144 S N 2.334 118.093 115.700 0.099 0.000 3.628 144 S HA -0.057 4.412 4.470 -0.002 0.000 0.373 144 S C -2.076 172.431 174.600 -0.155 0.000 0.968 144 S CA 0.785 59.017 58.200 0.053 0.000 1.215 144 S CB -1.259 61.903 63.200 -0.063 0.000 0.912 144 S HN 0.727 nan 8.310 nan 0.000 0.495 145 P HA 0.164 nan 4.420 nan 0.000 0.243 145 P C -0.057 177.278 177.300 0.059 0.000 1.668 145 P CA -0.291 62.835 63.100 0.042 0.000 0.898 145 P CB -0.739 31.048 31.700 0.144 0.000 1.637 146 Y N -1.127 119.121 120.300 -0.087 0.000 2.346 146 Y HA 0.288 4.837 4.550 -0.002 0.000 0.330 146 Y C 1.408 177.129 175.900 -0.298 0.000 1.178 146 Y CA -1.399 56.376 58.100 -0.542 0.000 1.331 146 Y CB -0.297 37.590 38.460 -0.956 0.000 1.253 146 Y HN -0.074 nan 8.280 nan 0.000 0.529 147 F N 0.247 120.096 119.950 -0.170 0.000 2.664 147 F HA 0.701 5.227 4.527 -0.002 0.000 0.296 147 F C 0.444 176.114 175.800 -0.217 0.000 1.125 147 F CA -0.220 57.681 58.000 -0.165 0.000 1.444 147 F CB -0.124 38.783 39.000 -0.156 0.000 1.114 147 F HN 0.620 nan 8.300 nan 0.000 0.576 148 A N 0.107 122.365 122.820 -0.938 0.000 2.612 148 A HA 0.767 5.086 4.320 -0.002 0.000 0.293 148 A C -0.735 176.378 177.584 -0.785 0.000 1.075 148 A CA -0.035 51.474 52.037 -0.881 0.000 0.680 148 A CB 0.870 18.918 19.000 -1.586 0.000 1.279 148 A HN 0.651 nan 8.150 nan 0.000 0.411 149 S N -1.173 114.256 115.700 -0.450 0.000 2.587 149 S HA 0.788 5.257 4.470 -0.002 0.000 0.269 149 S C -0.500 174.039 174.600 -0.101 0.000 1.154 149 S CA -0.228 57.761 58.200 -0.352 0.000 0.824 149 S CB 0.732 63.611 63.200 -0.534 0.000 1.118 149 S HN 2.586 nan 8.310 nan 0.000 0.462 150 c N 0.405 118.965 118.600 -0.067 0.000 3.241 150 c HA 0.809 5.378 4.570 -0.002 0.000 0.312 150 c C -1.055 173.059 174.090 0.040 0.000 1.350 150 c CA -1.180 55.157 56.329 0.013 0.000 1.415 150 c CB -0.116 42.431 42.510 0.061 0.000 1.770 150 c HN 1.034 nan 8.230 nan 0.000 0.466 151 L N 1.688 122.962 121.223 0.085 0.000 2.305 151 L HA 0.673 5.012 4.340 -0.002 0.000 0.281 151 L C -0.633 176.389 176.870 0.253 0.000 1.085 151 L CA 0.096 55.011 54.840 0.126 0.000 0.813 151 L CB 0.992 43.099 42.059 0.080 0.000 1.157 151 L HN 0.733 nan 8.230 nan 0.000 0.436 152 F N 2.780 122.785 119.950 0.092 0.000 2.630 152 F HA 0.244 4.770 4.527 -0.002 0.000 0.325 152 F C -0.435 175.503 175.800 0.230 0.000 1.184 152 F CA -0.555 57.530 58.000 0.143 0.000 1.011 152 F CB 1.666 40.758 39.000 0.153 0.000 1.268 152 F HN 0.438 nan 8.300 nan 0.000 0.480 153 Q N 5.446 124.953 119.800 -0.489 0.000 2.294 153 Q HA 0.281 4.620 4.340 -0.002 0.000 0.257 153 Q C -0.893 174.777 176.000 -0.551 0.000 0.955 153 Q CA -0.088 55.470 55.803 -0.408 0.000 0.936 153 Q CB 0.736 29.286 28.738 -0.312 0.000 1.188 153 Q HN 0.837 nan 8.270 nan 0.000 0.420 154 Y N 0.645 120.805 120.300 -0.233 0.000 2.460 154 Y HA 0.294 4.843 4.550 -0.002 0.000 0.276 154 Y C 0.186 176.125 175.900 0.064 0.000 1.119 154 Y CA -0.692 57.386 58.100 -0.037 0.000 1.181 154 Y CB 0.232 38.894 38.460 0.338 0.000 1.304 154 Y HN 0.439 nan 8.280 nan 0.000 0.536 155 Q N 2.622 122.026 119.800 -0.659 0.000 2.330 155 Q HA 0.016 4.355 4.340 -0.002 0.000 0.279 155 Q C -0.445 175.498 176.000 -0.095 0.000 1.024 155 Q CA 1.034 56.636 55.803 -0.336 0.000 0.900 155 Q CB 0.273 28.756 28.738 -0.425 0.000 1.221 155 Q HN 0.451 nan 8.270 nan 0.000 0.396 156 D N 0.977 121.404 120.400 0.044 0.000 2.699 156 D HA -0.169 4.470 4.640 -0.002 0.000 0.239 156 D C -1.480 174.958 176.300 0.230 0.000 1.136 156 D CA 1.123 55.209 54.000 0.143 0.000 0.668 156 D CB -0.727 40.052 40.800 -0.035 0.000 1.060 156 D HN 0.297 nan 8.370 nan 0.000 0.429 157 S N -0.100 115.723 115.700 0.205 0.000 2.502 157 S HA 0.499 4.968 4.470 -0.002 0.000 0.304 157 S C 1.289 175.811 174.600 -0.130 0.000 1.097 157 S CA -0.820 57.408 58.200 0.047 0.000 1.045 157 S CB 1.210 64.398 63.200 -0.020 0.000 1.019 157 S HN 0.209 nan 8.310 nan 0.000 0.481 158 M N 3.038 122.431 119.600 -0.345 0.000 2.319 158 M HA 0.048 4.527 4.480 -0.002 0.000 0.265 158 M C 0.273 176.405 176.300 -0.279 0.000 1.068 158 M CA 0.793 55.768 55.300 -0.542 0.000 1.118 158 M CB -0.145 32.148 32.600 -0.512 0.000 1.395 158 M HN 0.460 nan 8.290 nan 0.000 0.435 159 V N 2.999 122.805 119.914 -0.179 0.000 2.446 159 V HA 0.086 4.205 4.120 -0.002 0.000 0.276 159 V C -2.077 173.938 176.094 -0.131 0.000 1.030 159 V CA -1.221 61.000 62.300 -0.132 0.000 1.033 159 V CB -0.408 31.357 31.823 -0.097 0.000 0.993 159 V HN 0.130 nan 8.190 nan 0.000 0.477 160 P HA 0.229 nan 4.420 nan 0.000 0.272 160 P C -0.371 176.803 177.300 -0.211 0.000 1.223 160 P CA -0.016 62.978 63.100 -0.177 0.000 0.784 160 P CB 0.530 32.150 31.700 -0.135 0.000 0.923 161 S N 0.176 115.621 115.700 -0.425 0.000 2.638 161 S HA 0.593 5.062 4.470 -0.002 0.000 0.298 161 S C -0.301 174.074 174.600 -0.374 0.000 1.111 161 S CA -0.518 57.459 58.200 -0.371 0.000 1.027 161 S CB 0.987 63.948 63.200 -0.399 0.000 1.064 161 S HN 0.336 nan 8.310 nan 0.000 0.525 162 T N 2.255 116.741 114.554 -0.113 0.000 2.792 162 T HA 0.458 4.807 4.350 -0.002 0.000 0.280 162 T C -0.744 173.968 174.700 0.020 0.000 0.990 162 T CA -0.426 61.666 62.100 -0.013 0.000 0.960 162 T CB 0.682 69.528 68.868 -0.037 0.000 0.939 162 T HN 0.486 nan 8.240 nan 0.000 0.439 163 L N 4.166 125.431 121.223 0.070 0.000 2.272 163 L HA 0.653 4.992 4.340 -0.002 0.000 0.289 163 L C -0.016 176.785 176.870 -0.115 0.000 1.032 163 L CA -0.705 54.068 54.840 -0.111 0.000 0.810 163 L CB 0.640 42.478 42.059 -0.367 0.000 1.205 163 L HN 0.505 nan 8.230 nan 0.000 0.422 164 R N 5.512 125.924 120.500 -0.147 0.000 2.388 164 R HA 0.457 4.796 4.340 -0.002 0.000 0.314 164 R C -1.902 174.310 176.300 -0.146 0.000 0.959 164 R CA -0.767 55.258 56.100 -0.125 0.000 0.851 164 R CB 1.386 31.614 30.300 -0.121 0.000 1.168 164 R HN 0.627 nan 8.270 nan 0.000 0.472 165 L N 3.938 125.097 121.223 -0.107 0.000 2.280 165 L HA 0.462 4.801 4.340 -0.002 0.000 0.287 165 L C -1.040 175.801 176.870 -0.049 0.000 1.023 165 L CA 0.162 54.947 54.840 -0.090 0.000 0.819 165 L CB 2.023 44.053 42.059 -0.049 0.000 1.212 165 L HN 0.575 nan 8.230 nan 0.000 0.420 166 T N 4.778 119.313 114.554 -0.030 0.000 2.794 166 T HA 0.385 4.734 4.350 -0.002 0.000 0.280 166 T C -1.493 173.291 174.700 0.140 0.000 0.987 166 T CA -0.078 62.032 62.100 0.018 0.000 0.993 166 T CB 0.782 69.639 68.868 -0.019 0.000 0.939 166 T HN 0.370 nan 8.240 nan 0.000 0.449 167 Y N 3.498 123.792 120.300 -0.011 0.000 2.361 167 Y HA 0.567 5.116 4.550 -0.001 0.000 0.337 167 Y C -0.654 175.283 175.900 0.062 0.000 0.965 167 Y CA -1.666 56.465 58.100 0.052 0.000 1.091 167 Y CB 1.260 39.730 38.460 0.017 0.000 1.182 167 Y HN 0.541 nan 8.280 nan 0.000 0.450 168 N N 8.560 127.041 118.700 -0.365 0.000 2.762 168 N HA 0.351 5.090 4.740 -0.002 0.000 0.252 168 N C -2.506 172.730 175.510 -0.457 0.000 1.269 168 N CA -2.397 50.466 53.050 -0.312 0.000 0.799 168 N CB 1.463 39.872 38.487 -0.130 0.000 1.173 168 N HN 0.314 nan 8.380 nan 0.000 0.516 169 P HA -0.194 nan 4.420 nan 0.000 0.218 169 P C 1.633 178.599 177.300 -0.555 0.000 1.154 169 P CA 0.758 63.460 63.100 -0.663 0.000 0.872 169 P CB 0.416 31.914 31.700 -0.336 0.000 0.790 170 L N 0.012 121.054 121.223 -0.302 0.000 2.042 170 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 170 L C 0.978 177.746 176.870 -0.169 0.000 1.076 170 L CA 1.978 56.701 54.840 -0.195 0.000 0.749 170 L CB -1.430 40.558 42.059 -0.119 0.000 0.893 170 L HN -0.159 nan 8.230 nan 0.000 0.432 171 D N 0.885 121.192 120.400 -0.155 0.000 2.934 171 D HA -0.002 4.637 4.640 -0.002 0.000 0.237 171 D C -0.120 176.134 176.300 -0.077 0.000 1.158 171 D CA -0.002 53.944 54.000 -0.090 0.000 0.971 171 D CB -1.039 39.724 40.800 -0.060 0.000 1.123 171 D HN 0.337 nan 8.370 nan 0.000 0.467 172 N N 2.658 121.294 118.700 -0.107 0.000 2.699 172 N HA -0.261 4.479 4.740 -0.002 0.000 0.256 172 N C -0.597 174.957 175.510 0.074 0.000 0.993 172 N CA 0.771 53.802 53.050 -0.032 0.000 0.759 172 N CB -1.030 37.485 38.487 0.047 0.000 0.906 172 N HN 0.597 nan 8.380 nan 0.000 0.541 173 H N -3.400 115.679 119.070 0.014 0.000 2.756 173 H HA -0.212 4.343 4.556 -0.002 0.000 0.315 173 H C 0.501 175.944 175.328 0.191 0.000 1.210 173 H CA 0.681 56.773 56.048 0.074 0.000 1.150 173 H CB -1.349 28.542 29.762 0.215 0.000 1.463 173 H HN 0.379 nan 8.280 nan 0.000 0.427 174 L N 1.093 122.402 121.223 0.144 0.000 2.410 174 L HA 0.261 4.600 4.340 -0.002 0.000 0.273 174 L C -0.057 177.007 176.870 0.324 0.000 1.144 174 L CA -0.036 54.919 54.840 0.191 0.000 0.863 174 L CB 0.364 42.477 42.059 0.090 0.000 1.140 174 L HN 0.288 nan 8.230 nan 0.000 0.463 175 L N 6.329 127.785 121.223 0.389 0.000 2.313 175 L HA 0.562 4.901 4.340 -0.002 0.000 0.283 175 L C -0.701 176.319 176.870 0.250 0.000 1.013 175 L CA -0.095 54.995 54.840 0.418 0.000 0.816 175 L CB 1.054 43.407 42.059 0.491 0.000 1.236 175 L HN 0.765 nan 8.230 nan 0.000 0.419 176 K N 4.628 125.076 120.400 0.081 0.000 2.427 176 K HA 0.655 4.974 4.320 -0.002 0.000 0.252 176 K C -2.093 174.319 176.600 -0.314 0.000 0.931 176 K CA -0.763 55.452 56.287 -0.121 0.000 0.793 176 K CB 1.825 34.288 32.500 -0.061 0.000 1.211 176 K HN 0.559 nan 8.250 nan 0.000 0.426 177 L N 3.369 124.197 121.223 -0.658 0.000 2.356 177 L HA 0.423 4.762 4.340 -0.002 0.000 0.277 177 L C -1.423 175.174 176.870 -0.456 0.000 0.996 177 L CA 0.029 54.478 54.840 -0.652 0.000 0.822 177 L CB 1.907 43.298 42.059 -1.113 0.000 1.256 177 L HN 0.711 nan 8.230 nan 0.000 0.413 178 Q N 5.143 124.762 119.800 -0.302 0.000 2.337 178 Q HA 0.660 4.999 4.340 -0.002 0.000 0.266 178 Q C -1.221 174.639 176.000 -0.234 0.000 1.023 178 Q CA -0.776 54.893 55.803 -0.224 0.000 0.829 178 Q CB 2.522 31.167 28.738 -0.156 0.000 1.306 178 Q HN 0.475 nan 8.270 nan 0.000 0.449 179 M N 2.258 121.714 119.600 -0.239 0.000 2.125 179 M HA 0.228 4.707 4.480 -0.002 0.000 0.321 179 M C -0.931 175.308 176.300 -0.102 0.000 0.983 179 M CA -0.426 54.685 55.300 -0.316 0.000 0.934 179 M CB 1.153 33.286 32.600 -0.778 0.000 1.542 179 M HN 0.640 nan 8.290 nan 0.000 0.424 180 D N 2.625 123.001 120.400 -0.040 0.000 2.686 180 D HA -0.248 4.392 4.640 -0.002 0.000 0.235 180 D C 0.138 176.435 176.300 -0.005 0.000 1.160 180 D CA 1.228 55.238 54.000 0.017 0.000 0.645 180 D CB -1.230 39.636 40.800 0.109 0.000 1.039 180 D HN 1.025 nan 8.370 nan 0.000 0.423 181 N N -2.150 116.523 118.700 -0.044 0.000 2.863 181 N HA -0.267 4.472 4.740 -0.002 0.000 0.245 181 N C -0.212 175.274 175.510 -0.040 0.000 1.001 181 N CA 1.239 54.259 53.050 -0.049 0.000 0.901 181 N CB -0.489 37.975 38.487 -0.039 0.000 1.124 181 N HN 0.440 nan 8.380 nan 0.000 0.582 182 R N 0.822 121.304 120.500 -0.030 0.000 2.407 182 R HA 0.487 4.826 4.340 -0.002 0.000 0.303 182 R C -0.272 175.997 176.300 -0.052 0.000 0.981 182 R CA -0.778 55.312 56.100 -0.017 0.000 0.905 182 R CB 1.650 31.968 30.300 0.028 0.000 1.099 182 R HN -0.125 nan 8.270 nan 0.000 0.459 183 V N 2.947 122.832 119.914 -0.048 0.000 2.529 183 V HA -0.088 4.031 4.120 -0.002 0.000 0.292 183 V C 1.189 177.246 176.094 -0.061 0.000 1.028 183 V CA 0.064 62.319 62.300 -0.075 0.000 1.074 183 V CB 1.085 32.880 31.823 -0.047 0.000 0.958 183 V HN 1.002 nan 8.190 nan 0.000 0.481 184 c N 5.957 124.480 118.600 -0.128 0.000 2.568 184 c HA 0.439 5.008 4.570 -0.002 0.000 0.284 184 c C 0.490 174.624 174.090 0.074 0.000 1.338 184 c CA 0.385 56.676 56.329 -0.063 0.000 1.724 184 c CB -0.503 41.913 42.510 -0.156 0.000 2.131 184 c HN 0.848 nan 8.230 nan 0.000 0.513 185 F N 0.825 120.744 119.950 -0.052 0.000 2.711 185 F HA 0.630 5.156 4.527 -0.002 0.000 0.313 185 F C -1.293 174.519 175.800 0.019 0.000 1.141 185 F CA -0.865 57.123 58.000 -0.020 0.000 0.941 185 F CB 0.745 39.718 39.000 -0.045 0.000 1.349 185 F HN 0.406 nan 8.300 nan 0.000 0.464 186 Q N 0.718 120.706 119.800 0.314 0.000 2.309 186 Q HA 0.718 5.057 4.340 -0.002 0.000 0.273 186 Q C -1.763 174.437 176.000 0.334 0.000 1.040 186 Q CA -0.831 55.128 55.803 0.260 0.000 0.834 186 Q CB 2.701 31.500 28.738 0.101 0.000 1.345 186 Q HN 1.020 nan 8.270 nan 0.000 0.414 187 T N -0.983 113.784 114.554 0.354 0.000 2.894 187 T HA 0.557 4.906 4.350 -0.002 0.000 0.309 187 T C -0.079 174.752 174.700 0.219 0.000 1.208 187 T CA -0.971 61.291 62.100 0.270 0.000 1.016 187 T CB 2.059 71.109 68.868 0.304 0.000 1.192 187 T HN 0.740 nan 8.240 nan 0.000 0.491 188 R N -0.230 120.363 120.500 0.154 0.000 2.437 188 R HA 0.247 4.586 4.340 -0.002 0.000 0.257 188 R C 1.444 177.798 176.300 0.090 0.000 0.927 188 R CA -0.231 55.959 56.100 0.149 0.000 1.078 188 R CB 0.300 30.676 30.300 0.126 0.000 1.161 188 R HN 0.570 nan 8.270 nan 0.000 0.529 189 K N 1.006 121.427 120.400 0.035 0.000 2.555 189 K HA 0.032 4.351 4.320 -0.002 0.000 0.193 189 K C 0.492 177.000 176.600 -0.153 0.000 1.032 189 K CA 0.403 56.664 56.287 -0.044 0.000 1.004 189 K CB 0.517 32.989 32.500 -0.047 0.000 0.804 189 K HN -0.068 nan 8.250 nan 0.000 0.496 190 V N 1.452 121.268 119.914 -0.164 0.000 2.370 190 V HA 0.322 4.441 4.120 -0.002 0.000 0.283 190 V C -1.137 174.790 176.094 -0.279 0.000 1.023 190 V CA -0.638 61.453 62.300 -0.349 0.000 0.857 190 V CB 1.145 32.690 31.823 -0.463 0.000 0.985 190 V HN -0.016 nan 8.190 nan 0.000 0.443 191 K N 5.253 125.418 120.400 -0.392 0.000 2.318 191 K HA 0.713 5.032 4.320 -0.002 0.000 0.249 191 K C -1.415 174.917 176.600 -0.447 0.000 0.942 191 K CA -0.311 55.797 56.287 -0.299 0.000 0.808 191 K CB 2.060 34.418 32.500 -0.237 0.000 1.189 191 K HN 0.630 nan 8.250 nan 0.000 0.428 192 F N 1.337 121.317 119.950 0.050 0.000 2.557 192 F HA 0.457 4.983 4.527 -0.002 0.000 0.336 192 F C 0.460 176.281 175.800 0.035 0.000 1.058 192 F CA -1.099 56.946 58.000 0.076 0.000 0.988 192 F CB 1.050 40.186 39.000 0.226 0.000 1.275 192 F HN 0.187 nan 8.300 nan 0.000 0.488 193 M N 1.800 121.506 119.600 0.177 0.000 2.474 193 M HA 0.040 4.519 4.480 -0.002 0.000 0.352 193 M C 1.405 177.741 176.300 0.059 0.000 1.690 193 M CA 0.300 55.634 55.300 0.057 0.000 1.112 193 M CB -0.130 32.463 32.600 -0.010 0.000 2.062 193 M HN 0.935 nan 8.290 nan 0.000 0.461 194 G N 1.782 110.638 108.800 0.093 0.000 2.442 194 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.219 194 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.219 194 G C 0.754 175.694 174.900 0.068 0.000 1.141 194 G CA 0.577 45.758 45.100 0.135 0.000 0.763 194 G HN 0.672 nan 8.290 nan 0.000 0.554 195 S N -0.354 115.354 115.700 0.013 0.000 2.499 195 S HA 0.577 5.046 4.470 -0.002 0.000 0.238 195 S C -0.313 174.255 174.600 -0.053 0.000 1.205 195 S CA -0.409 57.782 58.200 -0.015 0.000 1.203 195 S CB 0.906 64.105 63.200 -0.002 0.000 0.954 195 S HN 0.199 nan 8.310 nan 0.000 0.484 196 S N 2.229 117.865 115.700 -0.107 0.000 2.540 196 S HA 0.668 5.137 4.470 -0.002 0.000 0.275 196 S C -2.920 171.525 174.600 -0.259 0.000 1.123 196 S CA -1.415 56.702 58.200 -0.140 0.000 0.907 196 S CB 1.152 64.282 63.200 -0.117 0.000 1.081 196 S HN 0.065 nan 8.310 nan 0.000 0.476 197 P HA 0.386 nan 4.420 nan 0.000 0.274 197 P C -1.135 176.044 177.300 -0.201 0.000 1.246 197 P CA -0.244 62.766 63.100 -0.150 0.000 0.795 197 P CB 0.273 31.961 31.700 -0.020 0.000 1.006 198 F N 0.191 120.207 119.950 0.110 0.000 2.422 198 F HA 0.483 5.009 4.527 -0.002 0.000 0.333 198 F C 1.240 177.143 175.800 0.172 0.000 1.095 198 F CA -0.415 57.662 58.000 0.129 0.000 1.038 198 F CB 1.340 40.412 39.000 0.119 0.000 1.156 198 F HN 0.098 nan 8.300 nan 0.000 0.483 199 R N 3.555 124.287 120.500 0.386 0.000 2.460 199 R HA 0.749 5.088 4.340 -0.002 0.000 0.303 199 R C -1.593 175.029 176.300 0.536 0.000 0.968 199 R CA -0.380 55.938 56.100 0.365 0.000 0.889 199 R CB 0.824 31.239 30.300 0.191 0.000 1.123 199 R HN 0.757 nan 8.270 nan 0.000 0.455 200 I N 3.494 124.374 120.570 0.517 0.000 2.465 200 I HA 0.645 4.814 4.170 -0.002 0.000 0.291 200 I C 0.253 176.636 176.117 0.444 0.000 1.014 200 I CA -0.568 61.013 61.300 0.468 0.000 1.093 200 I CB 2.306 40.492 38.000 0.311 0.000 1.267 200 I HN 0.915 nan 8.210 nan 0.000 0.431 201 G N 2.594 111.491 108.800 0.161 0.000 2.489 201 G HA2 0.574 4.533 3.960 -0.002 0.000 0.305 201 G HA3 0.574 4.533 3.960 -0.002 0.000 0.305 201 G C -1.641 172.979 174.900 -0.466 0.000 1.311 201 G CA -0.361 44.557 45.100 -0.303 0.000 0.813 201 G HN 0.502 nan 8.290 nan 0.000 0.480 202 T N -1.203 112.912 114.554 -0.731 0.000 2.894 202 T HA 0.767 5.116 4.350 -0.002 0.000 0.309 202 T C -0.765 173.584 174.700 -0.584 0.000 1.208 202 T CA 0.464 62.056 62.100 -0.848 0.000 1.016 202 T CB 1.435 69.477 68.868 -1.377 0.000 1.192 202 T HN 1.939 nan 8.240 nan 0.000 0.491 203 S N 1.558 116.982 115.700 -0.460 0.000 2.570 203 S HA 0.941 5.410 4.470 -0.002 0.000 0.270 203 S C -1.092 173.328 174.600 -0.299 0.000 1.149 203 S CA -0.485 57.584 58.200 -0.219 0.000 0.837 203 S CB 1.537 64.793 63.200 0.093 0.000 1.124 203 S HN 1.475 nan 8.310 nan 0.000 0.465 204 A N 1.154 123.863 122.820 -0.185 0.000 2.594 204 A HA 0.871 5.190 4.320 -0.002 0.000 0.295 204 A C -1.458 176.107 177.584 -0.032 0.000 1.071 204 A CA -0.756 51.137 52.037 -0.241 0.000 0.685 204 A CB 1.351 20.105 19.000 -0.410 0.000 1.285 204 A HN 1.466 nan 8.150 nan 0.000 0.405 205 I N 1.548 122.128 120.570 0.017 0.000 2.686 205 I HA 0.533 4.702 4.170 -0.002 0.000 0.295 205 I C -1.026 175.225 176.117 0.222 0.000 1.114 205 I CA -0.667 60.697 61.300 0.106 0.000 1.038 205 I CB 2.029 40.058 38.000 0.048 0.000 1.238 205 I HN 0.993 nan 8.210 nan 0.000 0.420 206 N N 4.223 123.052 118.700 0.214 0.000 2.989 206 N HA 0.598 5.337 4.740 -0.002 0.000 0.338 206 N C -1.353 174.211 175.510 0.090 0.000 1.369 206 N CA -0.413 52.773 53.050 0.227 0.000 0.794 206 N CB 0.691 39.289 38.487 0.185 0.000 1.359 206 N HN 0.611 nan 8.380 nan 0.000 0.609 207 D N -2.700 117.712 120.400 0.020 0.000 2.989 207 D HA 0.466 5.105 4.640 -0.002 0.000 0.284 207 D C 0.607 176.859 176.300 -0.080 0.000 1.212 207 D CA -0.175 53.808 54.000 -0.028 0.000 1.055 207 D CB -0.008 40.775 40.800 -0.030 0.000 1.351 207 D HN 0.541 nan 8.370 nan 0.000 0.611 208 A N -0.284 122.477 122.820 -0.098 0.000 2.070 208 A HA 0.092 4.411 4.320 -0.002 0.000 0.220 208 A C 1.122 178.595 177.584 -0.184 0.000 1.159 208 A CA 0.779 52.751 52.037 -0.109 0.000 0.656 208 A CB -0.813 18.137 19.000 -0.084 0.000 0.800 208 A HN 0.386 nan 8.150 nan 0.000 0.453 209 S N 0.007 115.513 115.700 -0.324 0.000 2.584 209 S HA 0.200 4.669 4.470 -0.002 0.000 0.270 209 S C 0.787 175.176 174.600 -0.352 0.000 1.346 209 S CA -0.325 57.525 58.200 -0.584 0.000 1.018 209 S CB 0.606 63.012 63.200 -1.324 0.000 0.899 209 S HN 0.257 nan 8.310 nan 0.000 0.542 210 K N 1.466 121.705 120.400 -0.268 0.000 2.684 210 K HA 0.156 4.475 4.320 -0.002 0.000 0.215 210 K C 0.155 176.689 176.600 -0.109 0.000 1.073 210 K CA -0.077 56.135 56.287 -0.126 0.000 1.197 210 K CB -0.363 32.094 32.500 -0.070 0.000 0.955 210 K HN 0.642 nan 8.250 nan 0.000 0.473 211 E N 0.825 120.934 120.200 -0.153 0.000 2.558 211 E HA -0.064 4.285 4.350 -0.002 0.000 0.255 211 E C -0.732 175.708 176.600 -0.265 0.000 0.968 211 E CA 0.334 56.601 56.400 -0.221 0.000 0.939 211 E CB 0.426 29.943 29.700 -0.305 0.000 0.921 211 E HN -0.095 nan 8.360 nan 0.000 0.477 212 S N 5.382 120.939 115.700 -0.239 0.000 2.488 212 S HA 0.296 4.765 4.470 -0.002 0.000 0.310 212 S C -0.998 173.545 174.600 -0.094 0.000 1.093 212 S CA -0.683 57.465 58.200 -0.086 0.000 1.129 212 S CB -0.069 63.153 63.200 0.037 0.000 0.989 212 S HN 0.397 nan 8.310 nan 0.000 0.479 213 F N 3.476 123.509 119.950 0.140 0.000 2.438 213 F HA 0.384 4.909 4.527 -0.003 0.000 0.356 213 F C 1.045 176.926 175.800 0.135 0.000 1.099 213 F CA -0.276 57.809 58.000 0.141 0.000 1.185 213 F CB 0.875 39.911 39.000 0.061 0.000 1.115 213 F HN 0.444 nan 8.300 nan 0.000 0.526 214 E N 4.128 124.536 120.200 0.346 0.000 2.288 214 E HA 0.529 4.878 4.350 -0.002 0.000 0.268 214 E C -1.104 175.682 176.600 0.310 0.000 0.885 214 E CA -0.963 55.602 56.400 0.275 0.000 0.767 214 E CB 2.838 32.665 29.700 0.211 0.000 1.220 214 E HN 0.270 nan 8.360 nan 0.000 0.427 215 I N 3.002 123.750 120.570 0.296 0.000 2.406 215 I HA 0.140 4.309 4.170 -0.002 0.000 0.290 215 I C 0.391 176.678 176.117 0.284 0.000 0.999 215 I CA -0.436 61.069 61.300 0.341 0.000 1.124 215 I CB 1.385 39.590 38.000 0.342 0.000 1.289 215 I HN 0.559 nan 8.210 nan 0.000 0.441 216 L N 5.828 127.181 121.223 0.217 0.000 2.425 216 L HA 0.199 4.538 4.340 -0.002 0.000 0.215 216 L C 0.613 177.519 176.870 0.060 0.000 1.065 216 L CA 1.003 55.903 54.840 0.100 0.000 0.842 216 L CB -0.022 42.065 42.059 0.046 0.000 1.033 216 L HN 0.612 nan 8.230 nan 0.000 0.474 217 K N -1.159 119.293 120.400 0.086 0.000 2.625 217 K HA 0.543 4.862 4.320 -0.002 0.000 0.284 217 K C -1.262 175.302 176.600 -0.060 0.000 0.984 217 K CA -0.710 55.562 56.287 -0.026 0.000 0.865 217 K CB 1.861 34.297 32.500 -0.107 0.000 1.468 217 K HN -0.220 nan 8.250 nan 0.000 0.407 218 M N 1.983 121.439 119.600 -0.239 0.000 2.284 218 M HA 0.367 4.846 4.480 -0.002 0.000 0.281 218 M C -2.202 173.856 176.300 -0.403 0.000 1.083 218 M CA -0.262 54.755 55.300 -0.472 0.000 0.965 218 M CB 2.227 34.324 32.600 -0.839 0.000 1.717 218 M HN 0.799 nan 8.290 nan 0.000 0.479 219 K N 4.109 124.252 120.400 -0.428 0.000 2.422 219 K HA 0.657 4.976 4.320 -0.002 0.000 0.251 219 K C -1.407 175.011 176.600 -0.303 0.000 0.933 219 K CA -0.847 55.188 56.287 -0.419 0.000 0.798 219 K CB 3.487 35.587 32.500 -0.666 0.000 1.238 219 K HN 0.741 nan 8.250 nan 0.000 0.428 220 L N 2.830 123.917 121.223 -0.227 0.000 2.317 220 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 220 L C -1.567 175.173 176.870 -0.217 0.000 1.024 220 L CA -0.534 54.194 54.840 -0.186 0.000 0.810 220 L CB 0.704 42.629 42.059 -0.225 0.000 1.240 220 L HN 0.546 nan 8.230 nan 0.000 0.427 221 Y N 2.381 122.657 120.300 -0.039 0.000 2.429 221 Y HA 0.296 4.845 4.550 -0.002 0.000 0.342 221 Y C 0.336 176.235 175.900 -0.001 0.000 1.004 221 Y CA -0.797 57.322 58.100 0.031 0.000 1.075 221 Y CB 1.537 40.019 38.460 0.037 0.000 1.214 221 Y HN 0.529 nan 8.280 nan 0.000 0.455 222 D N 2.025 122.546 120.400 0.201 0.000 2.344 222 D HA 0.239 4.878 4.640 -0.002 0.000 0.242 222 D C 0.494 176.882 176.300 0.148 0.000 1.159 222 D CA 0.409 54.522 54.000 0.188 0.000 0.859 222 D CB 0.181 41.082 40.800 0.170 0.000 0.925 222 D HN 0.828 nan 8.370 nan 0.000 0.510 223 G N -1.148 107.731 108.800 0.131 0.000 2.561 223 G HA2 0.315 4.274 3.960 -0.002 0.000 0.310 223 G HA3 0.315 4.274 3.960 -0.002 0.000 0.310 223 G C -1.106 173.814 174.900 0.033 0.000 1.292 223 G CA -0.559 44.583 45.100 0.071 0.000 0.811 223 G HN -0.033 nan 8.290 nan 0.000 0.482 224 V N 0.837 120.747 119.914 -0.007 0.000 2.775 224 V HA 0.348 4.467 4.120 -0.002 0.000 0.299 224 V C 0.434 176.479 176.094 -0.083 0.000 1.062 224 V CA -0.184 62.088 62.300 -0.046 0.000 1.063 224 V CB 1.286 33.083 31.823 -0.044 0.000 0.994 224 V HN 0.470 nan 8.190 nan 0.000 0.483 225 I N 4.102 124.582 120.570 -0.150 0.000 2.365 225 I HA 0.421 4.590 4.170 -0.002 0.000 0.291 225 I C 0.281 176.324 176.117 -0.123 0.000 1.004 225 I CA -0.009 61.173 61.300 -0.195 0.000 1.311 225 I CB 0.499 38.298 38.000 -0.334 0.000 1.401 225 I HN 0.854 nan 8.210 nan 0.000 0.491 226 E N 0.000 120.145 120.200 -0.091 0.000 2.725 226 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 226 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 226 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440