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 2za1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNI IREEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 G N -0.623 108.213 108.800 0.059 0.000 3.326 2 G HA2 0.428 4.389 3.960 0.003 0.000 0.681 2 G HA3 0.428 4.389 3.960 0.003 0.000 0.681 2 G C -0.428 174.564 174.900 0.153 0.000 1.255 2 G CA 0.339 45.476 45.100 0.062 0.000 0.976 2 G HN 2.504 nan 8.290 nan 0.000 0.563 3 F N 2.390 122.298 119.950 -0.069 0.000 2.069 3 F HA -0.028 4.501 4.527 0.003 0.000 0.298 3 F C 2.616 178.422 175.800 0.010 0.000 1.113 3 F CA 2.261 60.223 58.000 -0.064 0.000 1.214 3 F CB -0.279 38.578 39.000 -0.237 0.000 0.978 3 F HN 0.626 nan 8.300 nan 0.000 0.474 4 K N -0.364 120.068 120.400 0.053 0.000 2.044 4 K HA -0.215 4.107 4.320 0.003 0.000 0.210 4 K C 2.138 178.746 176.600 0.014 0.000 1.049 4 K CA 1.845 58.131 56.287 -0.001 0.000 0.927 4 K CB -1.032 31.531 32.500 0.105 0.000 0.713 4 K HN 0.317 nan 8.250 nan 0.000 0.443 5 V N 1.681 121.619 119.914 0.040 0.000 2.307 5 V HA -0.259 3.863 4.120 0.003 0.000 0.245 5 V C 2.274 178.387 176.094 0.033 0.000 1.045 5 V CA 1.877 64.195 62.300 0.030 0.000 1.024 5 V CB -0.240 31.600 31.823 0.029 0.000 0.651 5 V HN 0.287 nan 8.190 nan 0.000 0.449 6 K N -0.643 119.800 120.400 0.072 0.000 2.097 6 K HA -0.145 4.177 4.320 0.003 0.000 0.206 6 K C 2.157 178.791 176.600 0.056 0.000 1.049 6 K CA 1.990 58.334 56.287 0.095 0.000 0.933 6 K CB -0.248 32.371 32.500 0.198 0.000 0.717 6 K HN 0.553 nan 8.250 nan 0.000 0.442 7 L N 0.845 122.055 121.223 -0.021 0.000 2.072 7 L HA -0.146 4.196 4.340 0.003 0.000 0.205 7 L C 2.761 179.606 176.870 -0.042 0.000 1.079 7 L CA 1.056 55.844 54.840 -0.086 0.000 0.752 7 L CB -0.382 41.514 42.059 -0.273 0.000 0.906 7 L HN 0.363 nan 8.230 nan 0.000 0.436 8 E N 0.902 121.084 120.200 -0.030 0.000 2.038 8 E HA -0.251 4.100 4.350 0.003 0.000 0.195 8 E C 2.010 178.589 176.600 -0.035 0.000 1.000 8 E CA 1.572 57.950 56.400 -0.038 0.000 0.803 8 E CB 0.080 29.768 29.700 -0.020 0.000 0.750 8 E HN 0.418 nan 8.360 nan 0.000 0.448 9 K N 0.240 120.633 120.400 -0.012 0.000 1.977 9 K HA -0.200 4.122 4.320 0.003 0.000 0.218 9 K C 2.525 179.125 176.600 -0.001 0.000 1.051 9 K CA 1.720 58.004 56.287 -0.005 0.000 0.953 9 K CB -0.446 32.057 32.500 0.004 0.000 0.727 9 K HN 0.039 nan 8.250 nan 0.000 0.445 10 R N 1.437 121.943 120.500 0.011 0.000 2.140 10 R HA -0.243 4.099 4.340 0.003 0.000 0.250 10 R C 2.394 178.710 176.300 0.027 0.000 1.150 10 R CA 1.762 57.877 56.100 0.025 0.000 0.966 10 R CB -0.180 30.145 30.300 0.041 0.000 0.869 10 R HN 0.166 nan 8.270 nan 0.000 0.445 11 R N 0.325 120.823 120.500 -0.004 0.000 2.113 11 R HA -0.198 4.144 4.340 0.003 0.000 0.231 11 R C 1.837 178.133 176.300 -0.006 0.000 1.129 11 R CA 2.462 58.542 56.100 -0.034 0.000 0.915 11 R CB -0.529 29.668 30.300 -0.172 0.000 0.837 11 R HN 0.288 nan 8.270 nan 0.000 0.430 12 N N -0.319 118.360 118.700 -0.034 0.000 2.334 12 N HA -0.157 4.584 4.740 0.003 0.000 0.187 12 N C 1.277 176.812 175.510 0.041 0.000 1.016 12 N CA 1.364 54.414 53.050 0.001 0.000 0.879 12 N CB -0.055 38.425 38.487 -0.012 0.000 0.965 12 N HN 0.394 nan 8.380 nan 0.000 0.438 13 A N -0.067 122.779 122.820 0.042 0.000 2.072 13 A HA 0.090 4.411 4.320 0.003 0.000 0.216 13 A C 1.675 179.307 177.584 0.080 0.000 1.156 13 A CA 0.799 52.865 52.037 0.049 0.000 0.701 13 A CB -0.275 18.744 19.000 0.031 0.000 0.816 13 A HN 0.468 nan 8.150 nan 0.000 0.458 14 I N -6.462 114.181 120.570 0.122 0.000 4.442 14 I HA 0.284 4.456 4.170 0.003 0.000 0.331 14 I C -0.636 175.669 176.117 0.314 0.000 1.364 14 I CA -0.384 61.032 61.300 0.192 0.000 1.207 14 I CB -0.310 37.785 38.000 0.159 0.000 1.298 14 I HN 0.055 nan 8.210 nan 0.000 0.463 15 N N 2.537 121.400 118.700 0.271 0.000 2.556 15 N HA -0.169 4.572 4.740 0.003 0.000 0.288 15 N C -0.232 175.500 175.510 0.371 0.000 1.226 15 N CA 1.648 54.911 53.050 0.356 0.000 0.719 15 N CB -0.911 37.719 38.487 0.239 0.000 0.923 15 N HN 0.741 nan 8.380 nan 0.000 0.544 16 T N -1.383 113.507 114.554 0.559 0.000 3.121 16 T HA 0.327 4.678 4.350 0.003 0.000 0.377 16 T C -0.274 174.676 174.700 0.417 0.000 1.820 16 T CA -0.289 62.010 62.100 0.331 0.000 1.098 16 T CB -0.272 68.795 68.868 0.333 0.000 1.681 16 T HN 0.748 nan 8.240 nan 0.000 0.492 17 C N 4.081 123.571 119.300 0.317 0.000 2.647 17 C HA 0.727 5.189 4.460 0.003 0.000 0.296 17 C C 0.446 175.523 174.990 0.145 0.000 1.403 17 C CA -0.776 58.401 59.018 0.264 0.000 1.781 17 C CB -1.998 25.919 27.740 0.294 0.000 2.464 17 C HN 0.786 nan 8.230 nan 0.000 0.559 18 L N 2.117 123.420 121.223 0.133 0.000 2.369 18 L HA 0.427 4.769 4.340 0.003 0.000 0.279 18 L C 0.044 176.916 176.870 0.004 0.000 1.108 18 L CA -0.116 54.769 54.840 0.076 0.000 0.852 18 L CB 0.099 42.232 42.059 0.124 0.000 1.169 18 L HN 0.594 nan 8.230 nan 0.000 0.452 19 C N 7.427 126.710 119.300 -0.029 0.000 2.239 19 C HA 0.502 4.964 4.460 0.003 0.000 0.325 19 C C 0.320 175.226 174.990 -0.140 0.000 1.231 19 C CA -1.029 57.943 59.018 -0.077 0.000 1.652 19 C CB -1.309 26.420 27.740 -0.018 0.000 2.284 19 C HN 0.780 nan 8.230 nan 0.000 0.499 20 I N 5.483 125.873 120.570 -0.299 0.000 2.474 20 I HA 0.376 4.547 4.170 0.003 0.000 0.287 20 I C 1.155 177.249 176.117 -0.037 0.000 1.048 20 I CA 0.336 61.493 61.300 -0.238 0.000 1.383 20 I CB 1.111 38.865 38.000 -0.410 0.000 1.412 20 I HN 0.849 nan 8.210 nan 0.000 0.531 21 G N 6.244 115.057 108.800 0.022 0.000 2.343 21 G HA2 0.529 4.490 3.960 0.003 0.000 0.319 21 G HA3 0.529 4.490 3.960 0.003 0.000 0.319 21 G C -1.100 173.858 174.900 0.095 0.000 1.126 21 G CA -0.350 44.791 45.100 0.069 0.000 0.889 21 G HN 0.437 nan 8.290 nan 0.000 0.457 22 L N 2.166 123.459 121.223 0.117 0.000 2.387 22 L HA 0.485 4.826 4.340 0.003 0.000 0.259 22 L C -1.092 175.792 176.870 0.023 0.000 1.050 22 L CA -0.864 54.025 54.840 0.082 0.000 0.922 22 L CB 1.084 43.189 42.059 0.077 0.000 1.280 22 L HN 0.286 nan 8.230 nan 0.000 0.449 23 D N 5.626 125.900 120.400 -0.210 0.000 2.460 23 D HA 0.349 4.990 4.640 0.003 0.000 0.268 23 D C -2.567 173.306 176.300 -0.711 0.000 1.153 23 D CA -1.216 52.325 54.000 -0.765 0.000 0.929 23 D CB 1.097 41.037 40.800 -1.433 0.000 1.015 23 D HN 0.322 nan 8.370 nan 0.000 0.502 24 P HA 0.143 nan 4.420 nan 0.000 0.281 24 P C -0.366 176.894 177.300 -0.066 0.000 1.252 24 P CA -0.336 62.712 63.100 -0.086 0.000 0.778 24 P CB 1.034 32.822 31.700 0.147 0.000 0.895 25 D N 0.333 120.704 120.400 -0.048 0.000 2.592 25 D HA 0.181 4.822 4.640 0.003 0.000 0.259 25 D C 0.894 177.134 176.300 -0.100 0.000 1.144 25 D CA -0.674 53.385 54.000 0.097 0.000 1.080 25 D CB 0.407 41.324 40.800 0.196 0.000 1.225 25 D HN 0.203 nan 8.370 nan 0.000 0.619 26 E N -0.366 119.834 120.200 0.001 0.000 2.049 26 E HA -0.216 4.136 4.350 0.003 0.000 0.198 26 E C 1.665 178.188 176.600 -0.128 0.000 1.007 26 E CA 1.426 57.787 56.400 -0.065 0.000 0.809 26 E CB -0.035 29.667 29.700 0.004 0.000 0.749 26 E HN 0.406 nan 8.360 nan 0.000 0.450 27 K N 0.541 120.881 120.400 -0.100 0.000 2.147 27 K HA -0.139 4.182 4.320 0.003 0.000 0.205 27 K C 1.677 178.162 176.600 -0.191 0.000 1.049 27 K CA 1.158 57.377 56.287 -0.114 0.000 0.936 27 K CB -0.004 32.456 32.500 -0.068 0.000 0.722 27 K HN 0.130 nan 8.250 nan 0.000 0.446 28 D N 1.023 121.250 120.400 -0.287 0.000 2.178 28 D HA -0.094 4.548 4.640 0.003 0.000 0.202 28 D C 1.920 177.805 176.300 -0.691 0.000 0.974 28 D CA 0.974 54.656 54.000 -0.530 0.000 0.841 28 D CB -0.022 40.345 40.800 -0.721 0.000 0.953 28 D HN 0.212 nan 8.370 nan 0.000 0.478 29 I N 1.652 121.902 120.570 -0.534 0.000 2.141 29 I HA -0.222 3.949 4.170 0.003 0.000 0.236 29 I C 2.634 178.657 176.117 -0.157 0.000 1.071 29 I CA 0.960 62.023 61.300 -0.395 0.000 1.345 29 I CB -0.355 37.422 38.000 -0.371 0.000 1.066 29 I HN -0.003 nan 8.210 nan 0.000 0.406 30 E N 1.220 121.342 120.200 -0.130 0.000 2.110 30 E HA -0.288 4.064 4.350 0.003 0.000 0.193 30 E C 1.820 178.341 176.600 -0.132 0.000 0.988 30 E CA 1.560 57.895 56.400 -0.108 0.000 0.804 30 E CB -0.796 28.852 29.700 -0.087 0.000 0.745 30 E HN 0.549 nan 8.360 nan 0.000 0.458 31 N N 0.576 119.199 118.700 -0.127 0.000 2.120 31 N HA -0.184 4.557 4.740 0.003 0.000 0.188 31 N C 1.816 177.255 175.510 -0.119 0.000 1.024 31 N CA 1.040 54.019 53.050 -0.119 0.000 0.852 31 N CB -0.262 38.164 38.487 -0.100 0.000 1.003 31 N HN 0.199 nan 8.380 nan 0.000 0.424 32 F N 1.988 121.787 119.950 -0.251 0.000 2.095 32 F HA -0.134 4.394 4.527 0.002 0.000 0.298 32 F C 2.713 178.375 175.800 -0.229 0.000 1.104 32 F CA 1.737 59.614 58.000 -0.206 0.000 1.232 32 F CB -0.521 38.380 39.000 -0.164 0.000 0.987 32 F HN 0.023 nan 8.300 nan 0.000 0.475 33 M N 0.149 119.640 119.600 -0.182 0.000 2.149 33 M HA -0.219 4.263 4.480 0.003 0.000 0.261 33 M C 1.736 177.705 176.300 -0.553 0.000 1.064 33 M CA 1.740 56.673 55.300 -0.613 0.000 1.102 33 M CB -0.186 32.025 32.600 -0.649 0.000 1.369 33 M HN -0.049 nan 8.290 nan 0.000 0.408 34 K N 0.580 120.767 120.400 -0.355 0.000 2.098 34 K HA 0.056 4.378 4.320 0.003 0.000 0.203 34 K C 1.592 178.013 176.600 -0.299 0.000 1.051 34 K CA 1.289 57.404 56.287 -0.286 0.000 0.957 34 K CB -0.994 31.389 32.500 -0.194 0.000 0.738 34 K HN 0.595 nan 8.250 nan 0.000 0.447 35 N N 1.109 119.627 118.700 -0.303 0.000 1.997 35 N HA -0.214 4.527 4.740 0.003 0.000 0.198 35 N C 1.683 176.963 175.510 -0.382 0.000 1.063 35 N CA 1.267 54.139 53.050 -0.297 0.000 0.860 35 N CB -0.143 38.168 38.487 -0.294 0.000 1.063 35 N HN 0.085 nan 8.380 nan 0.000 0.424 36 E N 1.315 121.196 120.200 -0.531 0.000 2.132 36 E HA -0.273 4.079 4.350 0.003 0.000 0.218 36 E C 1.699 177.878 176.600 -0.702 0.000 1.058 36 E CA 1.745 57.789 56.400 -0.592 0.000 0.882 36 E CB -0.199 29.101 29.700 -0.667 0.000 0.774 36 E HN 0.201 nan 8.360 nan 0.000 0.467 37 K N -0.248 119.729 120.400 -0.705 0.000 2.283 37 K HA -0.123 4.199 4.320 0.003 0.000 0.202 37 K C 2.012 178.377 176.600 -0.393 0.000 1.048 37 K CA 1.337 57.208 56.287 -0.693 0.000 0.948 37 K CB -0.016 32.251 32.500 -0.388 0.000 0.742 37 K HN 0.161 nan 8.250 nan 0.000 0.458 38 E N 0.217 120.229 120.200 -0.313 0.000 2.021 38 E HA -0.105 4.247 4.350 0.003 0.000 0.189 38 E C 0.513 177.004 176.600 -0.181 0.000 0.980 38 E CA 0.898 57.178 56.400 -0.199 0.000 0.803 38 E CB 0.094 29.693 29.700 -0.169 0.000 0.766 38 E HN 0.192 nan 8.360 nan 0.000 0.449 39 N N 1.330 119.908 118.700 -0.203 0.000 2.623 39 N HA -0.020 4.721 4.740 0.003 0.000 0.263 39 N C -1.339 174.073 175.510 -0.164 0.000 1.218 39 N CA 0.131 53.093 53.050 -0.148 0.000 0.949 39 N CB -0.660 37.755 38.487 -0.120 0.000 1.270 39 N HN 0.190 nan 8.380 nan 0.000 0.507 40 N N 0.696 119.271 118.700 -0.209 0.000 2.717 40 N HA -0.320 4.421 4.740 0.003 0.000 0.298 40 N C -1.216 174.257 175.510 -0.062 0.000 1.128 40 N CA 0.658 53.611 53.050 -0.162 0.000 0.778 40 N CB -2.027 36.485 38.487 0.042 0.000 0.972 40 N HN 0.267 nan 8.380 nan 0.000 0.573 41 Y N -2.027 118.263 120.300 -0.017 0.000 2.993 41 Y HA -0.329 4.223 4.550 0.004 0.000 0.206 41 Y C 1.458 177.348 175.900 -0.017 0.000 1.256 41 Y CA 0.940 59.032 58.100 -0.015 0.000 0.808 41 Y CB -1.933 36.545 38.460 0.030 0.000 1.211 41 Y HN 0.777 nan 8.280 nan 0.000 0.417 42 N N 1.087 119.794 118.700 0.011 0.000 2.148 42 N HA -0.118 4.624 4.740 0.003 0.000 0.186 42 N C 1.507 177.072 175.510 0.093 0.000 1.031 42 N CA 1.553 54.632 53.050 0.048 0.000 0.848 42 N CB 0.016 38.516 38.487 0.022 0.000 1.005 42 N HN 0.490 nan 8.380 nan 0.000 0.427 43 N N 0.279 119.035 118.700 0.093 0.000 2.270 43 N HA -0.031 4.710 4.740 0.003 0.000 0.181 43 N C 1.704 177.347 175.510 0.223 0.000 1.016 43 N CA 0.679 53.865 53.050 0.227 0.000 0.870 43 N CB 0.029 38.718 38.487 0.338 0.000 0.979 43 N HN 0.373 nan 8.380 nan 0.000 0.431 44 I N 1.753 122.400 120.570 0.127 0.000 2.202 44 I HA -0.228 3.943 4.170 0.003 0.000 0.242 44 I C 2.103 178.220 176.117 0.001 0.000 1.091 44 I CA 1.180 62.451 61.300 -0.048 0.000 1.368 44 I CB -0.156 37.750 38.000 -0.158 0.000 1.058 44 I HN 0.030 nan 8.210 nan 0.000 0.410 45 K N 0.838 121.277 120.400 0.064 0.000 2.152 45 K HA -0.183 4.139 4.320 0.003 0.000 0.206 45 K C 2.073 178.715 176.600 0.070 0.000 1.048 45 K CA 1.192 57.516 56.287 0.061 0.000 0.933 45 K CB -0.099 32.447 32.500 0.075 0.000 0.721 45 K HN 0.331 nan 8.250 nan 0.000 0.447 46 K N 0.574 121.033 120.400 0.099 0.000 2.025 46 K HA -0.069 4.253 4.320 0.003 0.000 0.207 46 K C 1.833 178.494 176.600 0.102 0.000 1.049 46 K CA 1.092 57.442 56.287 0.104 0.000 0.933 46 K CB -0.123 32.463 32.500 0.143 0.000 0.714 46 K HN 0.137 nan 8.250 nan 0.000 0.438 47 N N 1.226 120.011 118.700 0.143 0.000 2.043 47 N HA -0.140 4.601 4.740 0.003 0.000 0.193 47 N C 1.597 177.135 175.510 0.047 0.000 1.037 47 N CA 0.966 54.093 53.050 0.128 0.000 0.851 47 N CB -0.365 38.290 38.487 0.281 0.000 1.027 47 N HN 0.018 nan 8.380 nan 0.000 0.422 48 L N 1.391 122.660 121.223 0.077 0.000 2.556 48 L HA -0.101 4.241 4.340 0.003 0.000 0.230 48 L C 1.626 178.500 176.870 0.007 0.000 1.163 48 L CA 1.400 56.263 54.840 0.039 0.000 0.819 48 L CB -0.788 41.301 42.059 0.052 0.000 0.939 48 L HN 0.199 nan 8.230 nan 0.000 0.452 49 K N -1.282 119.126 120.400 0.012 0.000 2.367 49 K HA 0.076 4.397 4.320 0.003 0.000 0.195 49 K C 0.366 176.954 176.600 -0.021 0.000 1.060 49 K CA -0.324 55.961 56.287 -0.003 0.000 1.022 49 K CB 0.673 33.179 32.500 0.010 0.000 0.894 49 K HN 0.132 nan 8.250 nan 0.000 0.540 50 E N 1.986 122.180 120.200 -0.009 0.000 2.414 50 E HA -0.092 4.260 4.350 0.003 0.000 0.263 50 E C 0.659 177.215 176.600 -0.074 0.000 1.000 50 E CA 0.352 56.745 56.400 -0.011 0.000 0.914 50 E CB 1.243 30.997 29.700 0.090 0.000 0.948 50 E HN 0.109 nan 8.360 nan 0.000 0.444 51 K N 3.069 123.354 120.400 -0.192 0.000 2.015 51 K HA -0.234 4.087 4.320 0.003 0.000 0.216 51 K C 1.054 177.441 176.600 -0.355 0.000 1.052 51 K CA 1.715 57.786 56.287 -0.359 0.000 0.937 51 K CB -0.186 31.935 32.500 -0.630 0.000 0.719 51 K HN 0.413 nan 8.250 nan 0.000 0.446 52 Y N 0.502 120.796 120.300 -0.009 0.000 2.578 52 Y HA 0.044 4.595 4.550 0.001 0.000 0.297 52 Y C 1.677 177.665 175.900 0.148 0.000 1.176 52 Y CA 0.094 58.205 58.100 0.018 0.000 1.315 52 Y CB -0.312 38.047 38.460 -0.168 0.000 1.031 52 Y HN 0.196 nan 8.280 nan 0.000 0.524 53 I N -0.094 120.568 120.570 0.153 0.000 3.111 53 I HA -0.204 3.967 4.170 0.003 0.000 0.272 53 I C 1.294 177.368 176.117 -0.072 0.000 1.268 53 I CA 0.855 62.078 61.300 -0.128 0.000 1.467 53 I CB 0.034 37.815 38.000 -0.364 0.000 1.087 53 I HN 0.205 nan 8.210 nan 0.000 0.467 54 N N 1.263 119.963 118.700 -0.001 0.000 2.467 54 N HA -0.004 4.737 4.740 0.003 0.000 0.184 54 N C 0.560 176.098 175.510 0.048 0.000 1.106 54 N CA 0.417 53.471 53.050 0.007 0.000 0.892 54 N CB -0.041 38.444 38.487 -0.004 0.000 0.969 54 N HN 0.447 nan 8.380 nan 0.000 0.454 55 N N 0.787 119.546 118.700 0.098 0.000 2.235 55 N HA 0.028 4.770 4.740 0.003 0.000 0.209 55 N C 0.157 175.733 175.510 0.109 0.000 1.122 55 N CA -0.003 53.116 53.050 0.115 0.000 0.845 55 N CB 1.069 39.658 38.487 0.170 0.000 1.004 55 N HN 0.042 nan 8.380 nan 0.000 0.499 56 V N 0.166 120.138 119.914 0.097 0.000 2.637 56 V HA 0.177 4.299 4.120 0.003 0.000 0.296 56 V C 1.395 177.537 176.094 0.080 0.000 1.046 56 V CA -0.373 61.991 62.300 0.106 0.000 1.066 56 V CB 1.179 33.071 31.823 0.115 0.000 0.968 56 V HN 0.148 nan 8.190 nan 0.000 0.483 57 S N 3.220 118.962 115.700 0.069 0.000 2.548 57 S HA 0.366 4.838 4.470 0.003 0.000 0.215 57 S C 0.380 175.016 174.600 0.060 0.000 0.976 57 S CA 0.010 58.239 58.200 0.047 0.000 0.908 57 S CB -0.432 62.773 63.200 0.010 0.000 0.781 57 S HN 0.675 nan 8.310 nan 0.000 0.519 58 I N 1.861 122.487 120.570 0.094 0.000 2.410 58 I HA 0.361 4.532 4.170 0.003 0.000 0.286 58 I C -0.371 175.818 176.117 0.121 0.000 1.009 58 I CA -0.871 60.487 61.300 0.097 0.000 1.111 58 I CB 1.490 39.566 38.000 0.126 0.000 1.262 58 I HN 0.041 nan 8.210 nan 0.000 0.443 59 K N 4.043 124.466 120.400 0.038 0.000 3.077 59 K HA -0.254 4.068 4.320 0.003 0.000 0.264 59 K C 1.324 178.003 176.600 0.132 0.000 1.008 59 K CA 0.610 56.913 56.287 0.026 0.000 0.740 59 K CB -0.813 31.595 32.500 -0.154 0.000 1.273 59 K HN 0.659 nan 8.250 nan 0.000 0.477 60 K N 1.006 121.466 120.400 0.101 0.000 2.103 60 K HA -0.212 4.110 4.320 0.003 0.000 0.207 60 K C 0.990 177.643 176.600 0.088 0.000 1.048 60 K CA 2.082 58.424 56.287 0.092 0.000 0.930 60 K CB 0.100 32.636 32.500 0.060 0.000 0.716 60 K HN 0.206 nan 8.250 nan 0.000 0.444 61 D N 0.504 120.948 120.400 0.073 0.000 2.263 61 D HA -0.115 4.527 4.640 0.003 0.000 0.208 61 D C 1.744 178.100 176.300 0.094 0.000 0.971 61 D CA 0.933 54.972 54.000 0.064 0.000 0.867 61 D CB 0.073 40.897 40.800 0.040 0.000 0.929 61 D HN 0.352 nan 8.370 nan 0.000 0.492 62 I N -0.201 120.456 120.570 0.144 0.000 2.556 62 I HA -0.139 4.033 4.170 0.003 0.000 0.251 62 I C 1.745 178.078 176.117 0.360 0.000 1.105 62 I CA 0.115 61.544 61.300 0.215 0.000 1.436 62 I CB 0.231 38.375 38.000 0.240 0.000 1.139 62 I HN -0.057 nan 8.210 nan 0.000 0.438 63 L N 0.733 122.162 121.223 0.343 0.000 2.127 63 L HA -0.077 4.265 4.340 0.003 0.000 0.211 63 L C 0.887 177.922 176.870 0.275 0.000 1.089 63 L CA 1.366 56.351 54.840 0.242 0.000 0.757 63 L CB -1.031 41.032 42.059 0.007 0.000 0.899 63 L HN 0.135 nan 8.230 nan 0.000 0.434 64 L N 0.753 122.083 121.223 0.179 0.000 2.255 64 L HA 0.338 4.679 4.340 0.003 0.000 0.289 64 L C -0.119 176.832 176.870 0.134 0.000 1.046 64 L CA 0.212 55.130 54.840 0.130 0.000 0.816 64 L CB 0.391 42.485 42.059 0.058 0.000 1.197 64 L HN 0.214 nan 8.230 nan 0.000 0.427 65 K N 2.718 123.200 120.400 0.137 0.000 2.301 65 K HA 0.232 4.553 4.320 0.003 0.000 0.365 65 K C -0.486 176.111 176.600 -0.006 0.000 1.459 65 K CA -0.343 55.974 56.287 0.050 0.000 1.166 65 K CB 0.971 33.484 32.500 0.021 0.000 1.406 65 K HN 0.670 nan 8.250 nan 0.000 0.475 66 A N 4.401 127.203 122.820 -0.031 0.000 2.355 66 A HA -0.086 4.236 4.320 0.003 0.000 0.309 66 A C -1.903 175.563 177.584 -0.198 0.000 0.864 66 A CA 0.227 52.214 52.037 -0.083 0.000 1.274 66 A CB -1.036 17.920 19.000 -0.073 0.000 0.690 66 A HN 0.514 nan 8.150 nan 0.000 0.335 67 P HA 0.078 nan 4.420 nan 0.000 0.220 67 P C 0.363 177.264 177.300 -0.666 0.000 1.007 67 P CA 2.427 65.124 63.100 -0.671 0.000 0.829 67 P CB -1.355 29.629 31.700 -1.192 0.000 0.752 68 D N -0.670 119.321 120.400 -0.682 0.000 10.957 68 D HA -0.142 4.499 4.640 0.003 0.000 0.361 68 D C 0.836 176.701 176.300 -0.725 0.000 3.111 68 D CA 0.612 54.017 54.000 -0.990 0.000 2.605 68 D CB -1.299 39.437 40.800 -0.108 0.000 1.159 68 D HN 0.602 nan 8.370 nan 0.000 0.941 69 N N -0.694 117.627 118.700 -0.632 0.000 2.413 69 N HA 0.608 5.349 4.740 0.003 0.000 0.207 69 N C 3.108 178.573 175.510 -0.074 0.000 1.206 69 N CA 1.973 54.866 53.050 -0.261 0.000 0.832 69 N CB -0.832 37.585 38.487 -0.116 0.000 1.037 69 N HN 2.456 nan 8.380 nan 0.000 0.467 70 I N -1.030 119.504 120.570 -0.061 0.000 2.838 70 I HA -0.293 3.878 4.170 0.003 0.000 0.246 70 I C 1.113 177.304 176.117 0.122 0.000 0.818 70 I CA 2.121 63.477 61.300 0.092 0.000 1.336 70 I CB -1.867 36.145 38.000 0.019 0.000 1.019 70 I HN 0.952 nan 8.210 nan 0.000 0.422 71 I N -1.212 119.404 120.570 0.077 0.000 6.460 71 I HA 0.260 4.432 4.170 0.003 0.000 0.126 71 I C 0.122 176.265 176.117 0.042 0.000 1.826 71 I CA 0.807 62.149 61.300 0.070 0.000 2.037 71 I CB -0.790 37.259 38.000 0.083 0.000 3.492 71 I HN 2.486 nan 8.210 nan 0.000 0.169 72 R N 2.786 123.301 120.500 0.025 0.000 2.944 72 R HA 0.548 4.890 4.340 0.003 0.000 0.284 72 R C -0.007 176.292 176.300 -0.002 0.000 0.752 72 R CA 0.963 57.071 56.100 0.013 0.000 0.889 72 R CB -1.655 28.652 30.300 0.013 0.000 1.548 72 R HN 2.251 nan 8.270 nan 0.000 0.397 73 E N -0.266 119.934 120.200 -0.001 0.000 4.078 73 E HA 0.166 4.518 4.350 0.003 0.000 0.219 73 E C 0.372 176.965 176.600 -0.012 0.000 1.184 73 E CA 1.152 57.545 56.400 -0.012 0.000 1.019 73 E CB -2.696 26.987 29.700 -0.029 0.000 1.081 73 E HN 2.413 nan 8.360 nan 0.000 0.420 74 E N -0.789 119.415 120.200 0.006 0.000 3.781 74 E HA -0.298 4.054 4.350 0.003 0.000 0.143 74 E C 1.486 178.114 176.600 0.046 0.000 0.857 74 E CA 0.789 57.201 56.400 0.020 0.000 2.864 74 E CB -1.384 28.322 29.700 0.010 0.000 1.405 74 E HN 1.006 nan 8.360 nan 0.000 0.681 75 K N -0.536 119.899 120.400 0.059 0.000 10.523 75 K HA -0.413 3.908 4.320 0.003 0.000 0.521 75 K C 1.534 178.209 176.600 0.125 0.000 0.393 75 K CA 2.600 58.942 56.287 0.092 0.000 1.930 75 K CB -1.759 30.783 32.500 0.069 0.000 0.780 75 K HN 0.307 nan 8.250 nan 0.000 1.177 76 S N 0.509 116.270 115.700 0.102 0.000 2.462 76 S HA -0.165 4.307 4.470 0.003 0.000 0.243 76 S C 1.412 176.115 174.600 0.171 0.000 1.003 76 S CA 2.217 60.489 58.200 0.120 0.000 0.970 76 S CB -0.098 63.149 63.200 0.080 0.000 0.762 76 S HN 0.449 nan 8.310 nan 0.000 0.510 77 E N 0.481 120.784 120.200 0.171 0.000 2.476 77 E HA 0.187 4.538 4.350 0.003 0.000 0.199 77 E C 1.630 178.436 176.600 0.343 0.000 1.021 77 E CA 0.109 56.651 56.400 0.236 0.000 0.907 77 E CB -0.026 29.766 29.700 0.153 0.000 0.974 77 E HN 0.657 nan 8.360 nan 0.000 0.489 78 E N -0.113 120.269 120.200 0.303 0.000 2.021 78 E HA -0.265 4.087 4.350 0.003 0.000 0.200 78 E C 1.656 178.590 176.600 0.555 0.000 1.015 78 E CA 1.405 58.043 56.400 0.396 0.000 0.824 78 E CB -0.253 29.673 29.700 0.377 0.000 0.762 78 E HN 0.327 nan 8.360 nan 0.000 0.454 79 F N 0.940 121.095 119.950 0.342 0.000 2.065 79 F HA -0.265 4.263 4.527 0.002 0.000 0.298 79 F C 2.147 178.161 175.800 0.357 0.000 1.112 79 F CA 2.072 60.252 58.000 0.300 0.000 1.212 79 F CB -0.916 38.184 39.000 0.165 0.000 0.975 79 F HN 0.214 nan 8.300 nan 0.000 0.476 80 F N -0.123 119.958 119.950 0.220 0.000 2.065 80 F HA -0.310 4.220 4.527 0.005 0.000 0.298 80 F C 2.319 178.159 175.800 0.066 0.000 1.112 80 F CA 2.261 60.307 58.000 0.077 0.000 1.212 80 F CB -1.420 37.664 39.000 0.141 0.000 0.975 80 F HN 0.174 nan 8.300 nan 0.000 0.476 81 Y N 0.009 120.285 120.300 -0.041 0.000 2.030 81 Y HA -0.320 4.230 4.550 0.001 0.000 0.274 81 Y C 2.191 177.994 175.900 -0.162 0.000 1.153 81 Y CA 2.482 60.486 58.100 -0.160 0.000 1.115 81 Y CB -1.075 37.313 38.460 -0.119 0.000 0.969 81 Y HN 0.106 nan 8.280 nan 0.000 0.488 82 F N -1.536 118.542 119.950 0.213 0.000 2.234 82 F HA -0.156 4.373 4.527 0.004 0.000 0.299 82 F C 2.208 178.020 175.800 0.019 0.000 1.087 82 F CA 1.066 59.190 58.000 0.207 0.000 1.340 82 F CB -0.987 38.212 39.000 0.331 0.000 1.031 82 F HN 0.140 nan 8.300 nan 0.000 0.500 83 F N 1.438 121.238 119.950 -0.249 0.000 2.046 83 F HA -0.251 4.279 4.527 0.004 0.000 0.297 83 F C 2.473 178.024 175.800 -0.415 0.000 1.123 83 F CA 1.600 59.334 58.000 -0.444 0.000 1.199 83 F CB -1.177 37.343 39.000 -0.801 0.000 0.972 83 F HN -0.055 nan 8.300 nan 0.000 0.474 84 N N -0.170 118.247 118.700 -0.471 0.000 2.104 84 N HA -0.218 4.524 4.740 0.003 0.000 0.190 84 N C 2.070 177.139 175.510 -0.734 0.000 1.024 84 N CA 1.396 53.967 53.050 -0.799 0.000 0.853 84 N CB -0.559 37.329 38.487 -0.998 0.000 1.008 84 N HN 0.395 nan 8.380 nan 0.000 0.424 85 H N -0.838 118.026 119.070 -0.343 0.000 2.389 85 H HA -0.106 4.451 4.556 0.003 0.000 0.299 85 H C 1.751 176.961 175.328 -0.197 0.000 1.081 85 H CA 0.875 56.872 56.048 -0.084 0.000 1.345 85 H CB -0.522 29.219 29.762 -0.034 0.000 1.393 85 H HN 0.262 nan 8.280 nan 0.000 0.520 86 F N 0.943 120.532 119.950 -0.602 0.000 2.161 86 F HA -0.238 4.290 4.527 0.002 0.000 0.300 86 F C 2.342 177.927 175.800 -0.358 0.000 1.089 86 F CA 1.017 58.328 58.000 -1.148 0.000 1.282 86 F CB -0.647 37.688 39.000 -1.108 0.000 1.010 86 F HN 0.094 nan 8.300 nan 0.000 0.485 87 C N 0.065 119.094 119.300 -0.451 0.000 2.489 87 C HA -0.113 4.348 4.460 0.003 0.000 0.279 87 C C 2.604 177.326 174.990 -0.445 0.000 1.266 87 C CA 0.606 59.320 59.018 -0.508 0.000 1.707 87 C CB -1.635 25.816 27.740 -0.482 0.000 2.059 87 C HN 0.466 nan 8.230 nan 0.000 0.481 88 F N 0.586 120.327 119.950 -0.347 0.000 2.120 88 F HA -0.180 4.348 4.527 0.002 0.000 0.300 88 F C 2.336 178.049 175.800 -0.146 0.000 1.095 88 F CA 1.807 59.584 58.000 -0.372 0.000 1.249 88 F CB -1.619 37.105 39.000 -0.460 0.000 0.995 88 F HN 0.320 nan 8.300 nan 0.000 0.480 89 Y N 0.807 121.098 120.300 -0.014 0.000 2.081 89 Y HA -0.278 4.273 4.550 0.002 0.000 0.280 89 Y C 2.312 178.161 175.900 -0.085 0.000 1.163 89 Y CA 1.676 59.785 58.100 0.015 0.000 1.135 89 Y CB -0.545 37.955 38.460 0.067 0.000 0.970 89 Y HN -0.049 nan 8.280 nan 0.000 0.498 90 I N 0.427 120.751 120.570 -0.411 0.000 2.286 90 I HA -0.282 3.889 4.170 0.003 0.000 0.248 90 I C 2.454 178.442 176.117 -0.215 0.000 1.115 90 I CA 1.479 62.525 61.300 -0.424 0.000 1.392 90 I CB -1.180 36.571 38.000 -0.416 0.000 1.065 90 I HN 0.395 nan 8.210 nan 0.000 0.418 91 I N 0.790 121.241 120.570 -0.198 0.000 2.286 91 I HA -0.249 3.923 4.170 0.003 0.000 0.245 91 I C 2.177 178.305 176.117 0.018 0.000 1.104 91 I CA 0.945 62.155 61.300 -0.149 0.000 1.397 91 I CB -0.493 37.400 38.000 -0.178 0.000 1.072 91 I HN 0.232 nan 8.210 nan 0.000 0.417 92 N N 0.784 119.510 118.700 0.044 0.000 2.142 92 N HA -0.157 4.585 4.740 0.003 0.000 0.186 92 N C 1.764 177.255 175.510 -0.031 0.000 1.023 92 N CA 1.178 54.260 53.050 0.053 0.000 0.852 92 N CB -0.238 38.303 38.487 0.091 0.000 0.998 92 N HN 0.368 nan 8.380 nan 0.000 0.424 93 E N -0.149 119.969 120.200 -0.137 0.000 2.107 93 E HA -0.047 4.305 4.350 0.003 0.000 0.191 93 E C 1.493 178.075 176.600 -0.031 0.000 0.982 93 E CA 1.267 57.581 56.400 -0.144 0.000 0.809 93 E CB -0.057 29.416 29.700 -0.379 0.000 0.756 93 E HN 0.565 nan 8.360 nan 0.000 0.459 94 T N -1.461 113.110 114.554 0.029 0.000 3.040 94 T HA 0.006 4.358 4.350 0.003 0.000 0.266 94 T C 1.251 176.052 174.700 0.169 0.000 1.005 94 T CA 0.099 62.288 62.100 0.148 0.000 0.906 94 T CB -0.188 68.802 68.868 0.203 0.000 1.082 94 T HN 0.056 nan 8.240 nan 0.000 0.531 95 N N 3.541 122.359 118.700 0.198 0.000 2.149 95 N HA -0.256 4.485 4.740 0.003 0.000 0.188 95 N C 1.708 177.221 175.510 0.005 0.000 1.019 95 N CA 1.692 54.903 53.050 0.268 0.000 0.857 95 N CB -0.387 38.242 38.487 0.237 0.000 0.997 95 N HN 0.717 nan 8.380 nan 0.000 0.426 96 K N -0.497 119.783 120.400 -0.201 0.000 2.281 96 K HA -0.156 4.166 4.320 0.003 0.000 0.203 96 K C 0.616 176.943 176.600 -0.455 0.000 1.046 96 K CA 1.219 57.283 56.287 -0.372 0.000 0.938 96 K CB -0.429 31.736 32.500 -0.557 0.000 0.737 96 K HN 0.261 nan 8.250 nan 0.000 0.458 97 Y N 1.019 121.219 120.300 -0.168 0.000 2.457 97 Y HA 0.371 4.923 4.550 0.003 0.000 0.263 97 Y C 0.700 176.541 175.900 -0.099 0.000 1.164 97 Y CA -0.624 57.326 58.100 -0.251 0.000 1.274 97 Y CB 0.321 38.654 38.460 -0.211 0.000 1.097 97 Y HN 0.102 nan 8.280 nan 0.000 0.523 98 A N 0.467 123.266 122.820 -0.035 0.000 2.276 98 A HA 0.459 4.781 4.320 0.003 0.000 0.316 98 A C 0.767 178.318 177.584 -0.055 0.000 1.229 98 A CA -0.406 51.533 52.037 -0.164 0.000 0.851 98 A CB 0.691 19.297 19.000 -0.657 0.000 1.165 98 A HN 0.330 nan 8.150 nan 0.000 0.513 99 L N 2.840 124.061 121.223 -0.004 0.000 2.249 99 L HA 0.228 4.569 4.340 0.003 0.000 0.207 99 L C 0.898 177.803 176.870 0.057 0.000 1.090 99 L CA 2.302 57.178 54.840 0.060 0.000 0.802 99 L CB -0.202 41.921 42.059 0.106 0.000 0.947 99 L HN 0.854 nan 8.230 nan 0.000 0.453 100 T N -3.859 110.693 114.554 -0.003 0.000 2.889 100 T HA 0.462 4.814 4.350 0.003 0.000 0.315 100 T C -0.867 173.781 174.700 -0.086 0.000 1.291 100 T CA -0.540 61.602 62.100 0.069 0.000 1.028 100 T CB 0.963 69.942 68.868 0.185 0.000 1.235 100 T HN -0.087 nan 8.240 nan 0.000 0.491 101 F N 1.006 120.997 119.950 0.068 0.000 2.508 101 F HA 0.747 5.276 4.527 0.004 0.000 0.325 101 F C 0.275 176.082 175.800 0.012 0.000 1.090 101 F CA -0.744 57.260 58.000 0.007 0.000 0.945 101 F CB 2.365 41.328 39.000 -0.062 0.000 1.156 101 F HN 0.724 nan 8.300 nan 0.000 0.463 102 K N 4.022 124.554 120.400 0.221 0.000 2.579 102 K HA 0.562 4.883 4.320 0.003 0.000 0.250 102 K C -1.622 175.078 176.600 0.166 0.000 0.952 102 K CA -0.730 55.657 56.287 0.167 0.000 0.857 102 K CB 0.894 33.462 32.500 0.114 0.000 1.123 102 K HN 0.501 nan 8.250 nan 0.000 0.433 103 M N 3.124 122.828 119.600 0.173 0.000 2.157 103 M HA 0.270 4.752 4.480 0.003 0.000 0.354 103 M C -0.191 176.333 176.300 0.373 0.000 1.170 103 M CA -0.696 54.752 55.300 0.247 0.000 1.060 103 M CB 1.098 33.763 32.600 0.108 0.000 1.615 103 M HN 0.379 nan 8.290 nan 0.000 0.460 104 N N 2.328 121.286 118.700 0.431 0.000 2.408 104 N HA 0.056 4.797 4.740 0.003 0.000 0.257 104 N C 0.561 176.473 175.510 0.671 0.000 1.064 104 N CA -0.009 53.339 53.050 0.496 0.000 0.952 104 N CB 0.358 39.146 38.487 0.502 0.000 1.093 104 N HN 0.683 nan 8.380 nan 0.000 0.490 105 F N 4.734 124.947 119.950 0.438 0.000 2.147 105 F HA -0.296 4.232 4.527 0.002 0.000 0.301 105 F C 2.030 178.063 175.800 0.390 0.000 1.084 105 F CA 2.074 60.332 58.000 0.431 0.000 1.268 105 F CB -0.057 39.103 39.000 0.265 0.000 1.009 105 F HN 0.656 nan 8.300 nan 0.000 0.486 106 A N -0.153 122.892 122.820 0.376 0.000 1.986 106 A HA -0.244 4.077 4.320 0.003 0.000 0.220 106 A C 1.983 179.459 177.584 -0.179 0.000 1.171 106 A CA 1.962 54.041 52.037 0.068 0.000 0.640 106 A CB -1.575 17.404 19.000 -0.034 0.000 0.811 106 A HN 0.502 nan 8.150 nan 0.000 0.451 107 F N -2.769 117.160 119.950 -0.035 0.000 2.710 107 F HA 0.047 4.575 4.527 0.002 0.000 0.298 107 F C 1.452 177.088 175.800 -0.273 0.000 1.137 107 F CA 0.598 58.490 58.000 -0.179 0.000 1.444 107 F CB -0.103 38.764 39.000 -0.222 0.000 1.111 107 F HN 0.277 nan 8.300 nan 0.000 0.580 108 Y N -1.725 118.622 120.300 0.077 0.000 2.449 108 Y HA 0.171 4.723 4.550 0.003 0.000 0.254 108 Y C 1.755 177.575 175.900 -0.134 0.000 1.140 108 Y CA -0.092 58.039 58.100 0.053 0.000 1.272 108 Y CB 0.132 38.565 38.460 -0.047 0.000 1.114 108 Y HN 0.044 nan 8.280 nan 0.000 0.525 109 I N 0.716 121.138 120.570 -0.247 0.000 4.035 109 I HA 0.134 4.306 4.170 0.003 0.000 0.321 109 I C -0.854 175.132 176.117 -0.219 0.000 1.289 109 I CA -0.565 60.602 61.300 -0.221 0.000 1.236 109 I CB -0.498 37.343 38.000 -0.265 0.000 1.076 109 I HN -0.169 nan 8.210 nan 0.000 0.418 110 P HA -0.210 nan 4.420 nan 0.000 0.218 110 P C 0.493 177.493 177.300 -0.500 0.000 1.146 110 P CA 1.769 64.537 63.100 -0.553 0.000 0.813 110 P CB -0.328 30.898 31.700 -0.790 0.000 0.778 111 Y N -0.654 119.710 120.300 0.107 0.000 2.571 111 Y HA 0.492 5.043 4.550 0.002 0.000 0.275 111 Y C 1.821 177.798 175.900 0.128 0.000 1.179 111 Y CA 0.027 58.199 58.100 0.119 0.000 1.242 111 Y CB -0.370 38.239 38.460 0.249 0.000 1.126 111 Y HN 0.113 nan 8.280 nan 0.000 0.524 112 G N 0.743 109.630 108.800 0.145 0.000 2.481 112 G HA2 -0.326 3.636 3.960 0.003 0.000 0.230 112 G HA3 -0.326 3.636 3.960 0.003 0.000 0.230 112 G C 1.087 176.074 174.900 0.145 0.000 1.210 112 G CA 0.090 45.265 45.100 0.126 0.000 0.936 112 G HN 0.538 nan 8.290 nan 0.000 0.583 113 S N -0.480 115.301 115.700 0.134 0.000 2.496 113 S HA 0.186 4.657 4.470 0.003 0.000 0.224 113 S C 2.382 177.090 174.600 0.181 0.000 0.996 113 S CA 1.916 60.190 58.200 0.124 0.000 0.927 113 S CB 0.513 63.760 63.200 0.078 0.000 0.774 113 S HN 1.945 nan 8.310 nan 0.000 0.524 114 V N 2.421 122.488 119.914 0.255 0.000 2.407 114 V HA 0.032 4.154 4.120 0.003 0.000 0.248 114 V C 2.307 178.609 176.094 0.348 0.000 1.055 114 V CA 2.154 64.654 62.300 0.334 0.000 1.049 114 V CB -1.194 30.902 31.823 0.456 0.000 0.662 114 V HN 0.609 nan 8.190 nan 0.000 0.455 115 G N -0.264 108.765 108.800 0.383 0.000 2.448 115 G HA2 -0.111 3.850 3.960 0.003 0.000 0.218 115 G HA3 -0.111 3.850 3.960 0.003 0.000 0.218 115 G C 1.414 176.446 174.900 0.219 0.000 1.135 115 G CA 0.842 46.138 45.100 0.327 0.000 0.784 115 G HN 0.477 nan 8.290 nan 0.000 0.543 116 I N 1.642 122.331 120.570 0.199 0.000 2.353 116 I HA -0.060 4.112 4.170 0.003 0.000 0.248 116 I C 2.023 178.257 176.117 0.195 0.000 1.119 116 I CA 0.844 62.258 61.300 0.190 0.000 1.417 116 I CB -0.830 37.273 38.000 0.171 0.000 1.078 116 I HN 0.096 nan 8.210 nan 0.000 0.421 117 D N 0.963 121.482 120.400 0.198 0.000 2.144 117 D HA -0.115 4.526 4.640 0.003 0.000 0.199 117 D C 2.417 178.827 176.300 0.184 0.000 0.984 117 D CA 1.021 55.156 54.000 0.224 0.000 0.834 117 D CB 0.123 41.070 40.800 0.244 0.000 0.955 117 D HN 0.163 nan 8.370 nan 0.000 0.465 118 V N 1.151 121.100 119.914 0.057 0.000 2.379 118 V HA -0.190 3.932 4.120 0.003 0.000 0.245 118 V C 2.436 178.389 176.094 -0.236 0.000 1.044 118 V CA 0.815 62.964 62.300 -0.252 0.000 1.036 118 V CB -0.351 31.030 31.823 -0.736 0.000 0.664 118 V HN 0.119 nan 8.190 nan 0.000 0.453 119 L N 0.881 122.008 121.223 -0.161 0.000 2.017 119 L HA -0.164 4.178 4.340 0.003 0.000 0.208 119 L C 2.461 179.308 176.870 -0.039 0.000 1.073 119 L CA 2.377 57.029 54.840 -0.312 0.000 0.745 119 L CB -0.866 41.021 42.059 -0.285 0.000 0.894 119 L HN 0.326 nan 8.230 nan 0.000 0.432 120 K N -0.091 120.349 120.400 0.066 0.000 2.063 120 K HA -0.201 4.121 4.320 0.003 0.000 0.208 120 K C 1.910 178.531 176.600 0.034 0.000 1.048 120 K CA 1.887 58.217 56.287 0.071 0.000 0.928 120 K CB -0.536 32.051 32.500 0.145 0.000 0.713 120 K HN 0.379 nan 8.250 nan 0.000 0.442 121 N N 0.117 118.828 118.700 0.017 0.000 2.084 121 N HA -0.122 4.619 4.740 0.003 0.000 0.190 121 N C 1.770 177.281 175.510 0.001 0.000 1.030 121 N CA 1.573 54.644 53.050 0.034 0.000 0.849 121 N CB -0.387 38.110 38.487 0.017 0.000 1.012 121 N HN 0.064 nan 8.380 nan 0.000 0.423 122 V N 0.675 120.484 119.914 -0.176 0.000 2.332 122 V HA -0.210 3.911 4.120 0.003 0.000 0.248 122 V C 1.937 177.944 176.094 -0.144 0.000 1.055 122 V CA 1.392 63.544 62.300 -0.245 0.000 1.038 122 V CB -0.635 30.958 31.823 -0.383 0.000 0.651 122 V HN 0.137 nan 8.190 nan 0.000 0.450 123 F N 0.312 120.192 119.950 -0.116 0.000 2.259 123 F HA -0.092 4.436 4.527 0.002 0.000 0.298 123 F C 2.221 178.012 175.800 -0.014 0.000 1.088 123 F CA 1.530 59.480 58.000 -0.084 0.000 1.358 123 F CB -0.306 38.599 39.000 -0.157 0.000 1.040 123 F HN 0.193 nan 8.300 nan 0.000 0.505 124 D N -1.301 119.196 120.400 0.162 0.000 2.144 124 D HA -0.207 4.435 4.640 0.003 0.000 0.200 124 D C 1.961 178.379 176.300 0.197 0.000 0.978 124 D CA 1.035 55.122 54.000 0.145 0.000 0.833 124 D CB -0.486 40.372 40.800 0.097 0.000 0.961 124 D HN 0.234 nan 8.370 nan 0.000 0.470 125 Y N 0.972 121.308 120.300 0.060 0.000 2.145 125 Y HA -0.158 4.393 4.550 0.002 0.000 0.286 125 Y C 2.042 177.909 175.900 -0.056 0.000 1.145 125 Y CA 0.990 59.121 58.100 0.051 0.000 1.148 125 Y CB -0.270 38.297 38.460 0.177 0.000 0.981 125 Y HN -0.101 nan 8.280 nan 0.000 0.507 126 L N -0.909 120.294 121.223 -0.034 0.000 2.093 126 L HA -0.244 4.097 4.340 0.003 0.000 0.208 126 L C 2.254 179.053 176.870 -0.118 0.000 1.085 126 L CA 1.749 56.502 54.840 -0.144 0.000 0.755 126 L CB -1.920 40.048 42.059 -0.152 0.000 0.904 126 L HN 0.373 nan 8.230 nan 0.000 0.435 127 Y N 0.968 121.200 120.300 -0.114 0.000 2.224 127 Y HA -0.256 4.296 4.550 0.002 0.000 0.289 127 Y C 2.604 178.376 175.900 -0.214 0.000 1.146 127 Y CA 1.845 59.885 58.100 -0.100 0.000 1.182 127 Y CB 0.110 38.544 38.460 -0.043 0.000 0.983 127 Y HN 0.164 nan 8.280 nan 0.000 0.524 128 E N 0.206 120.174 120.200 -0.387 0.000 2.107 128 E HA -0.096 4.255 4.350 0.003 0.000 0.191 128 E C 2.075 178.050 176.600 -1.042 0.000 0.982 128 E CA 1.046 57.006 56.400 -0.732 0.000 0.809 128 E CB -0.448 28.811 29.700 -0.735 0.000 0.756 128 E HN 0.552 nan 8.360 nan 0.000 0.459 129 L N 0.213 120.934 121.223 -0.837 0.000 2.456 129 L HA -0.076 4.266 4.340 0.003 0.000 0.224 129 L C 0.458 177.117 176.870 -0.353 0.000 1.148 129 L CA 0.552 55.049 54.840 -0.572 0.000 0.825 129 L CB -0.350 41.474 42.059 -0.391 0.000 0.937 129 L HN 0.277 nan 8.230 nan 0.000 0.450 130 N N 0.416 118.882 118.700 -0.390 0.000 2.738 130 N HA -0.219 4.523 4.740 0.003 0.000 0.249 130 N C -0.584 174.864 175.510 -0.104 0.000 1.047 130 N CA 0.383 53.258 53.050 -0.291 0.000 0.707 130 N CB -1.152 37.168 38.487 -0.278 0.000 0.937 130 N HN 0.284 nan 8.380 nan 0.000 0.545 131 I N 0.366 120.913 120.570 -0.039 0.000 2.359 131 I HA 0.368 4.539 4.170 0.003 0.000 0.294 131 I C -1.777 174.435 176.117 0.159 0.000 0.987 131 I CA -2.233 59.114 61.300 0.079 0.000 1.225 131 I CB 1.438 39.527 38.000 0.148 0.000 1.366 131 I HN 0.004 nan 8.210 nan 0.000 0.466 132 P HA -0.007 nan 4.420 nan 0.000 0.266 132 P C -0.642 176.858 177.300 0.334 0.000 1.193 132 P CA 0.167 63.486 63.100 0.364 0.000 0.770 132 P CB 0.390 32.340 31.700 0.417 0.000 0.836 133 T N -0.021 114.732 114.554 0.331 0.000 2.903 133 T HA 0.805 5.157 4.350 0.003 0.000 0.299 133 T C -0.694 174.193 174.700 0.313 0.000 1.093 133 T CA -0.798 61.475 62.100 0.288 0.000 1.002 133 T CB 0.942 69.989 68.868 0.297 0.000 1.127 133 T HN 0.157 nan 8.240 nan 0.000 0.488 134 I N 2.005 122.771 120.570 0.326 0.000 2.534 134 I HA 0.439 4.611 4.170 0.003 0.000 0.288 134 I C -1.385 174.943 176.117 0.352 0.000 1.077 134 I CA -1.143 60.351 61.300 0.323 0.000 1.051 134 I CB 2.221 40.380 38.000 0.266 0.000 1.234 134 I HN 0.528 nan 8.210 nan 0.000 0.425 135 L N 5.338 126.741 121.223 0.299 0.000 2.265 135 L HA 0.433 4.774 4.340 0.003 0.000 0.289 135 L C -0.518 176.473 176.870 0.203 0.000 1.033 135 L CA 0.123 55.134 54.840 0.284 0.000 0.814 135 L CB 1.020 43.105 42.059 0.043 0.000 1.203 135 L HN 0.480 nan 8.230 nan 0.000 0.423 136 D N 4.724 125.267 120.400 0.238 0.000 2.468 136 D HA 0.184 4.825 4.640 0.003 0.000 0.218 136 D C 0.459 176.891 176.300 0.221 0.000 1.155 136 D CA 0.247 54.365 54.000 0.196 0.000 0.924 136 D CB 0.572 41.480 40.800 0.181 0.000 1.029 136 D HN 0.675 nan 8.370 nan 0.000 0.515 137 M N 2.899 122.579 119.600 0.134 0.000 2.300 137 M HA 0.089 4.571 4.480 0.003 0.000 0.313 137 M C -0.223 176.049 176.300 -0.045 0.000 0.988 137 M CA -0.338 54.998 55.300 0.059 0.000 1.012 137 M CB 0.211 32.771 32.600 -0.066 0.000 1.586 137 M HN 0.219 nan 8.290 nan 0.000 0.562 138 K N 2.357 122.762 120.400 0.007 0.000 4.166 138 K HA -0.182 4.139 4.320 0.003 0.000 0.276 138 K C -0.200 176.341 176.600 -0.098 0.000 0.808 138 K CA 0.774 57.060 56.287 -0.002 0.000 0.717 138 K CB -2.356 30.168 32.500 0.041 0.000 1.774 138 K HN 0.747 nan 8.250 nan 0.000 0.427 139 I N -1.053 119.400 120.570 -0.195 0.000 3.138 139 I HA 0.250 4.422 4.170 0.003 0.000 0.288 139 I C 0.138 176.143 176.117 -0.187 0.000 1.148 139 I CA -0.316 60.760 61.300 -0.374 0.000 1.315 139 I CB 0.727 38.361 38.000 -0.610 0.000 1.426 139 I HN 0.678 nan 8.210 nan 0.000 0.615 140 N N 1.863 120.452 118.700 -0.184 0.000 4.091 140 N HA 0.279 5.020 4.740 0.003 0.000 0.196 140 N C -1.946 173.592 175.510 0.048 0.000 1.048 140 N CA -0.613 52.423 53.050 -0.023 0.000 1.120 140 N CB 1.653 40.148 38.487 0.013 0.000 1.637 140 N HN 0.970 nan 8.380 nan 0.000 0.727 141 D N 0.872 121.321 120.400 0.081 0.000 2.808 141 D HA 0.240 4.881 4.640 0.003 0.000 0.294 141 D C -0.395 175.944 176.300 0.066 0.000 1.278 141 D CA -0.522 53.535 54.000 0.094 0.000 0.756 141 D CB 1.823 42.723 40.800 0.167 0.000 1.271 141 D HN 0.558 nan 8.370 nan 0.000 0.425 142 I N -0.370 120.227 120.570 0.045 0.000 2.813 142 I HA 0.454 4.625 4.170 0.003 0.000 0.287 142 I C 1.084 177.224 176.117 0.037 0.000 1.196 142 I CA -0.184 61.133 61.300 0.029 0.000 1.421 142 I CB 0.200 38.209 38.000 0.014 0.000 1.365 142 I HN 0.278 nan 8.210 nan 0.000 0.591 143 G N 3.380 112.200 108.800 0.034 0.000 2.750 143 G HA2 -0.089 3.873 3.960 0.003 0.000 0.250 143 G HA3 -0.089 3.873 3.960 0.003 0.000 0.250 143 G C 0.358 175.271 174.900 0.021 0.000 1.230 143 G CA -0.017 45.106 45.100 0.038 0.000 0.883 143 G HN 1.175 nan 8.290 nan 0.000 0.573 144 N N -1.106 117.603 118.700 0.014 0.000 2.642 144 N HA -0.202 4.540 4.740 0.003 0.000 0.269 144 N C 0.512 176.011 175.510 -0.019 0.000 1.073 144 N CA 1.355 54.402 53.050 -0.006 0.000 0.748 144 N CB -0.790 37.694 38.487 -0.006 0.000 0.894 144 N HN 0.738 nan 8.380 nan 0.000 0.548 145 T N -1.508 113.028 114.554 -0.030 0.000 4.117 145 T HA -0.095 4.256 4.350 0.003 0.000 0.285 145 T C 0.947 175.605 174.700 -0.070 0.000 1.475 145 T CA 0.318 62.377 62.100 -0.069 0.000 1.894 145 T CB -0.913 67.931 68.868 -0.039 0.000 0.965 145 T HN 0.098 nan 8.240 nan 0.000 0.812 146 V N 2.237 122.174 119.914 0.037 0.000 2.719 146 V HA 0.031 4.153 4.120 0.003 0.000 0.252 146 V C 2.162 178.315 176.094 0.098 0.000 1.065 146 V CA 1.949 64.341 62.300 0.155 0.000 1.086 146 V CB -0.301 31.609 31.823 0.144 0.000 0.700 146 V HN 0.404 nan 8.190 nan 0.000 0.467 147 K N 0.076 120.492 120.400 0.027 0.000 2.152 147 K HA -0.210 4.111 4.320 0.003 0.000 0.206 147 K C 1.779 178.368 176.600 -0.018 0.000 1.048 147 K CA 1.936 58.231 56.287 0.013 0.000 0.933 147 K CB -0.324 32.169 32.500 -0.012 0.000 0.721 147 K HN 0.600 nan 8.250 nan 0.000 0.447 148 N N -0.248 118.395 118.700 -0.096 0.000 2.120 148 N HA -0.156 4.586 4.740 0.003 0.000 0.188 148 N C 1.566 176.998 175.510 -0.129 0.000 1.024 148 N CA 0.994 53.944 53.050 -0.166 0.000 0.852 148 N CB -0.096 38.208 38.487 -0.307 0.000 1.003 148 N HN 0.148 nan 8.380 nan 0.000 0.424 149 Y N 1.168 121.438 120.300 -0.050 0.000 2.242 149 Y HA -0.038 4.513 4.550 0.003 0.000 0.291 149 Y C 2.472 178.322 175.900 -0.084 0.000 1.137 149 Y CA 0.825 58.893 58.100 -0.053 0.000 1.181 149 Y CB -0.292 38.120 38.460 -0.080 0.000 0.989 149 Y HN -0.001 nan 8.280 nan 0.000 0.527 150 R N 1.152 121.709 120.500 0.095 0.000 2.091 150 R HA -0.221 4.120 4.340 0.003 0.000 0.238 150 R C 2.223 178.492 176.300 -0.052 0.000 1.136 150 R CA 1.941 58.061 56.100 0.033 0.000 0.959 150 R CB -0.227 30.143 30.300 0.117 0.000 0.856 150 R HN 0.348 nan 8.270 nan 0.000 0.437 151 K N -0.431 119.960 120.400 -0.014 0.000 2.001 151 K HA -0.175 4.146 4.320 0.003 0.000 0.208 151 K C 2.072 178.652 176.600 -0.032 0.000 1.048 151 K CA 1.528 57.803 56.287 -0.020 0.000 0.932 151 K CB -0.456 32.042 32.500 -0.005 0.000 0.715 151 K HN 0.095 nan 8.250 nan 0.000 0.437 152 F N 1.993 121.856 119.950 -0.146 0.000 2.065 152 F HA -0.237 4.290 4.527 0.001 0.000 0.298 152 F C 1.723 177.397 175.800 -0.210 0.000 1.112 152 F CA 1.718 59.631 58.000 -0.146 0.000 1.212 152 F CB -0.434 38.477 39.000 -0.148 0.000 0.975 152 F HN 0.025 nan 8.300 nan 0.000 0.476 153 I N -0.837 119.364 120.570 -0.614 0.000 2.090 153 I HA -0.319 3.852 4.170 0.003 0.000 0.236 153 I C 2.084 177.597 176.117 -1.007 0.000 1.064 153 I CA 1.686 62.375 61.300 -1.019 0.000 1.324 153 I CB -0.660 36.624 38.000 -1.193 0.000 1.044 153 I HN 0.050 nan 8.210 nan 0.000 0.399 154 F N 0.224 119.865 119.950 -0.516 0.000 2.754 154 F HA 0.078 4.606 4.527 0.002 0.000 0.297 154 F C 2.258 177.813 175.800 -0.409 0.000 1.122 154 F CA 0.316 57.949 58.000 -0.610 0.000 1.400 154 F CB -0.402 37.859 39.000 -1.232 0.000 1.117 154 F HN 0.063 nan 8.300 nan 0.000 0.587 155 E N -1.085 119.015 120.200 -0.166 0.000 2.083 155 E HA -0.094 4.258 4.350 0.003 0.000 0.193 155 E C 1.693 178.233 176.600 -0.101 0.000 0.950 155 E CA 0.452 56.803 56.400 -0.081 0.000 0.849 155 E CB -0.559 29.132 29.700 -0.015 0.000 0.827 155 E HN 0.286 nan 8.360 nan 0.000 0.465 156 Y N 1.686 121.849 120.300 -0.229 0.000 2.070 156 Y HA -0.210 4.340 4.550 0.001 0.000 0.279 156 Y C 2.085 177.795 175.900 -0.316 0.000 1.134 156 Y CA 1.422 59.390 58.100 -0.220 0.000 1.113 156 Y CB -0.200 38.166 38.460 -0.158 0.000 0.981 156 Y HN -0.040 nan 8.280 nan 0.000 0.487 157 L N 0.717 121.666 121.223 -0.457 0.000 2.291 157 L HA -0.071 4.271 4.340 0.003 0.000 0.214 157 L C 0.971 177.549 176.870 -0.486 0.000 1.120 157 L CA 1.188 55.656 54.840 -0.621 0.000 0.799 157 L CB -0.848 40.563 42.059 -1.079 0.000 0.925 157 L HN 0.200 nan 8.230 nan 0.000 0.446 158 K N -0.573 119.583 120.400 -0.407 0.000 3.071 158 K HA -0.185 4.137 4.320 0.003 0.000 0.265 158 K C 0.520 177.025 176.600 -0.159 0.000 1.060 158 K CA 0.528 56.640 56.287 -0.292 0.000 0.767 158 K CB -2.095 30.130 32.500 -0.458 0.000 1.241 158 K HN 0.293 nan 8.250 nan 0.000 0.486 159 S N 0.375 115.932 115.700 -0.239 0.000 2.585 159 S HA 0.070 4.541 4.470 0.003 0.000 0.273 159 S C 1.094 175.748 174.600 0.090 0.000 1.339 159 S CA -0.580 57.578 58.200 -0.071 0.000 1.028 159 S CB 0.755 63.714 63.200 -0.403 0.000 0.906 159 S HN 0.175 nan 8.310 nan 0.000 0.528 160 D N 0.937 121.334 120.400 -0.006 0.000 2.289 160 D HA 0.095 4.737 4.640 0.003 0.000 0.207 160 D C 0.448 176.419 176.300 -0.549 0.000 0.966 160 D CA 0.686 54.457 54.000 -0.382 0.000 0.868 160 D CB 0.245 40.593 40.800 -0.753 0.000 0.943 160 D HN 0.579 nan 8.370 nan 0.000 0.514 161 S N -0.887 114.749 115.700 -0.106 0.000 2.615 161 S HA 0.526 4.998 4.470 0.003 0.000 0.268 161 S C -0.611 174.132 174.600 0.239 0.000 1.146 161 S CA -1.077 57.188 58.200 0.109 0.000 0.818 161 S CB 1.927 65.063 63.200 -0.107 0.000 1.111 161 S HN 0.280 nan 8.310 nan 0.000 0.465 162 C N -0.161 119.317 119.300 0.297 0.000 3.285 162 C HA 0.985 5.446 4.460 0.003 0.000 0.320 162 C C 0.064 175.243 174.990 0.316 0.000 1.411 162 C CA -0.072 59.055 59.018 0.181 0.000 1.429 162 C CB 0.780 28.485 27.740 -0.058 0.000 1.812 162 C HN 1.394 nan 8.230 nan 0.000 0.454 163 T N -0.471 114.220 114.554 0.229 0.000 2.895 163 T HA 0.770 5.121 4.350 0.003 0.000 0.283 163 T C -0.709 174.088 174.700 0.161 0.000 1.014 163 T CA -0.468 61.788 62.100 0.260 0.000 1.037 163 T CB 1.261 70.243 68.868 0.190 0.000 1.006 163 T HN 1.176 nan 8.240 nan 0.000 0.468 164 V N 2.469 122.493 119.914 0.183 0.000 2.841 164 V HA 0.521 4.642 4.120 0.003 0.000 0.310 164 V C -0.598 175.570 176.094 0.123 0.000 1.090 164 V CA -1.094 61.276 62.300 0.118 0.000 0.930 164 V CB 2.083 33.980 31.823 0.123 0.000 1.014 164 V HN 1.008 nan 8.190 nan 0.000 0.425 165 N N 2.960 121.709 118.700 0.082 0.000 2.589 165 N HA 0.281 5.022 4.740 0.003 0.000 0.232 165 N C 0.255 175.831 175.510 0.109 0.000 1.015 165 N CA -0.278 52.831 53.050 0.098 0.000 0.931 165 N CB 1.238 39.767 38.487 0.071 0.000 1.150 165 N HN 0.674 nan 8.380 nan 0.000 0.512 166 I N 3.934 124.581 120.570 0.127 0.000 3.444 166 I HA -0.080 4.092 4.170 0.003 0.000 0.287 166 I C 1.462 177.639 176.117 0.100 0.000 1.302 166 I CA 0.131 61.495 61.300 0.107 0.000 1.368 166 I CB -0.576 37.489 38.000 0.108 0.000 1.048 166 I HN 0.549 nan 8.210 nan 0.000 0.487 167 Y N 1.099 121.410 120.300 0.018 0.000 2.096 167 Y HA -0.386 4.165 4.550 0.002 0.000 0.276 167 Y C 2.241 178.135 175.900 -0.010 0.000 1.209 167 Y CA 2.129 60.227 58.100 -0.003 0.000 1.137 167 Y CB -0.426 38.018 38.460 -0.027 0.000 0.956 167 Y HN 0.203 nan 8.280 nan 0.000 0.506 168 M N -0.288 119.227 119.600 -0.143 0.000 2.549 168 M HA 0.083 4.565 4.480 0.003 0.000 0.260 168 M C 0.724 176.921 176.300 -0.172 0.000 1.076 168 M CA 1.113 56.290 55.300 -0.205 0.000 1.090 168 M CB -0.340 32.233 32.600 -0.045 0.000 1.418 168 M HN 0.400 nan 8.290 nan 0.000 0.486 169 G N -1.428 107.301 108.800 -0.119 0.000 2.329 169 G HA2 -0.028 3.934 3.960 0.003 0.000 0.308 169 G HA3 -0.028 3.934 3.960 0.003 0.000 0.308 169 G C -0.178 174.718 174.900 -0.006 0.000 1.587 169 G CA -0.302 44.757 45.100 -0.069 0.000 0.978 169 G HN -0.021 nan 8.290 nan 0.000 0.685 170 T N -0.232 114.327 114.554 0.009 0.000 3.014 170 T HA -0.042 4.310 4.350 0.003 0.000 0.263 170 T C 2.198 176.936 174.700 0.063 0.000 1.078 170 T CA 2.066 64.194 62.100 0.046 0.000 1.135 170 T CB -0.285 68.613 68.868 0.049 0.000 0.895 170 T HN 0.409 nan 8.240 nan 0.000 0.480 171 N N 1.293 120.026 118.700 0.055 0.000 2.430 171 N HA -0.021 4.721 4.740 0.003 0.000 0.186 171 N C 1.678 177.233 175.510 0.075 0.000 1.032 171 N CA 0.847 53.943 53.050 0.076 0.000 0.893 171 N CB -0.401 38.124 38.487 0.063 0.000 0.957 171 N HN 0.499 nan 8.380 nan 0.000 0.442 172 M N 0.020 119.658 119.600 0.062 0.000 2.267 172 M HA -0.149 4.333 4.480 0.003 0.000 0.263 172 M C 1.206 177.556 176.300 0.083 0.000 1.063 172 M CA 1.378 56.718 55.300 0.067 0.000 1.090 172 M CB -0.055 32.580 32.600 0.059 0.000 1.392 172 M HN 0.168 nan 8.290 nan 0.000 0.422 173 L N 0.197 121.472 121.223 0.087 0.000 2.201 173 L HA -0.177 4.165 4.340 0.003 0.000 0.212 173 L C 2.375 179.297 176.870 0.088 0.000 1.105 173 L CA 1.086 55.982 54.840 0.094 0.000 0.775 173 L CB -0.547 41.569 42.059 0.096 0.000 0.913 173 L HN 0.319 nan 8.230 nan 0.000 0.440 174 K N -0.283 120.168 120.400 0.085 0.000 2.152 174 K HA -0.176 4.145 4.320 0.003 0.000 0.206 174 K C 1.149 177.808 176.600 0.099 0.000 1.048 174 K CA 1.183 57.515 56.287 0.075 0.000 0.933 174 K CB -0.020 32.532 32.500 0.087 0.000 0.721 174 K HN 0.322 nan 8.250 nan 0.000 0.447 175 D N -0.247 120.207 120.400 0.091 0.000 2.360 175 D HA 0.100 4.742 4.640 0.003 0.000 0.210 175 D C 1.540 177.908 176.300 0.112 0.000 1.047 175 D CA 0.413 54.462 54.000 0.082 0.000 0.854 175 D CB 0.499 41.337 40.800 0.064 0.000 0.936 175 D HN 0.185 nan 8.370 nan 0.000 0.514 176 I N -0.243 120.410 120.570 0.138 0.000 2.810 176 I HA -0.074 4.097 4.170 0.003 0.000 0.262 176 I C 1.749 178.019 176.117 0.256 0.000 1.131 176 I CA 0.475 61.892 61.300 0.195 0.000 1.453 176 I CB 0.361 38.464 38.000 0.171 0.000 1.161 176 I HN -0.039 nan 8.210 nan 0.000 0.444 177 C N -0.148 119.252 119.300 0.167 0.000 2.697 177 C HA 0.134 4.596 4.460 0.003 0.000 0.267 177 C C 0.315 175.333 174.990 0.046 0.000 1.278 177 C CA -0.179 58.902 59.018 0.106 0.000 1.708 177 C CB -1.440 26.319 27.740 0.032 0.000 1.860 177 C HN 0.397 nan 8.230 nan 0.000 0.589 178 Y N 0.763 120.985 120.300 -0.130 0.000 2.396 178 Y HA 0.335 4.887 4.550 0.003 0.000 0.332 178 Y C 0.487 176.269 175.900 -0.197 0.000 1.034 178 Y CA -1.060 56.826 58.100 -0.357 0.000 1.057 178 Y CB 0.713 38.907 38.460 -0.443 0.000 1.220 178 Y HN -0.026 nan 8.280 nan 0.000 0.440 179 D N 4.073 124.108 120.400 -0.608 0.000 2.120 179 D HA -0.078 4.564 4.640 0.003 0.000 0.202 179 D C 0.595 176.477 176.300 -0.698 0.000 0.972 179 D CA 2.091 55.822 54.000 -0.447 0.000 0.837 179 D CB 0.296 40.945 40.800 -0.252 0.000 0.989 179 D HN 1.011 nan 8.370 nan 0.000 0.469 180 E N 0.223 119.651 120.200 -1.286 0.000 2.389 180 E HA -0.261 4.091 4.350 0.003 0.000 0.243 180 E C 0.484 176.860 176.600 -0.373 0.000 1.154 180 E CA 1.583 57.413 56.400 -0.949 0.000 0.723 180 E CB -2.918 26.339 29.700 -0.737 0.000 1.261 180 E HN 0.814 nan 8.360 nan 0.000 0.390 181 E N -2.464 117.567 120.200 -0.282 0.000 2.195 181 E HA 0.135 4.487 4.350 0.003 0.000 0.153 181 E C 0.997 177.530 176.600 -0.113 0.000 0.856 181 E CA 0.319 56.631 56.400 -0.146 0.000 1.326 181 E CB -0.255 29.375 29.700 -0.116 0.000 1.891 181 E HN 0.331 nan 8.360 nan 0.000 0.660 182 K N 1.458 121.771 120.400 -0.144 0.000 2.603 182 K HA 0.172 4.494 4.320 0.003 0.000 0.202 182 K C -0.072 176.468 176.600 -0.099 0.000 1.279 182 K CA 0.576 56.809 56.287 -0.091 0.000 1.056 182 K CB -0.182 32.277 32.500 -0.069 0.000 1.062 182 K HN 0.122 nan 8.250 nan 0.000 0.606 183 N N 1.517 120.128 118.700 -0.150 0.000 2.699 183 N HA -0.222 4.520 4.740 0.003 0.000 0.256 183 N C -1.453 174.052 175.510 -0.009 0.000 0.993 183 N CA 1.123 54.137 53.050 -0.059 0.000 0.759 183 N CB -0.528 37.999 38.487 0.067 0.000 0.906 183 N HN 0.396 nan 8.380 nan 0.000 0.541 184 K N 0.853 121.101 120.400 -0.253 0.000 2.281 184 K HA 0.424 4.745 4.320 0.003 0.000 0.242 184 K C -0.746 175.490 176.600 -0.608 0.000 0.971 184 K CA -0.631 55.483 56.287 -0.288 0.000 0.834 184 K CB 1.274 33.542 32.500 -0.386 0.000 1.181 184 K HN 0.149 nan 8.250 nan 0.000 0.435 185 Y N 0.330 120.261 120.300 -0.616 0.000 2.485 185 Y HA 0.418 4.969 4.550 0.002 0.000 0.345 185 Y C -0.777 174.575 175.900 -0.913 0.000 0.998 185 Y CA -0.905 56.864 58.100 -0.551 0.000 1.059 185 Y CB 1.569 39.867 38.460 -0.270 0.000 1.234 185 Y HN 0.399 nan 8.280 nan 0.000 0.461 186 Y N -0.454 119.688 120.300 -0.263 0.000 2.553 186 Y HA 0.480 5.031 4.550 0.002 0.000 0.347 186 Y C -0.122 175.475 175.900 -0.505 0.000 1.019 186 Y CA -1.392 56.343 58.100 -0.609 0.000 1.032 186 Y CB 2.121 39.849 38.460 -1.220 0.000 1.284 186 Y HN 0.440 nan 8.280 nan 0.000 0.466 187 S N 0.851 116.287 115.700 -0.439 0.000 2.632 187 S HA 0.913 5.385 4.470 0.003 0.000 0.271 187 S C -0.577 173.831 174.600 -0.320 0.000 1.260 187 S CA -0.234 57.634 58.200 -0.553 0.000 1.010 187 S CB 1.101 63.800 63.200 -0.835 0.000 0.965 187 S HN 0.793 nan 8.310 nan 0.000 0.534 188 A N 1.337 123.950 122.820 -0.346 0.000 2.608 188 A HA 0.739 5.061 4.320 0.003 0.000 0.292 188 A C -2.006 175.518 177.584 -0.100 0.000 1.066 188 A CA -0.704 51.298 52.037 -0.058 0.000 0.676 188 A CB 0.782 19.836 19.000 0.090 0.000 1.277 188 A HN 0.605 nan 8.150 nan 0.000 0.413 189 F N 0.896 120.978 119.950 0.220 0.000 2.477 189 F HA 0.540 5.068 4.527 0.002 0.000 0.335 189 F C 0.444 176.387 175.800 0.239 0.000 1.130 189 F CA -0.717 57.445 58.000 0.270 0.000 0.948 189 F CB 2.307 41.470 39.000 0.272 0.000 1.154 189 F HN 0.554 nan 8.300 nan 0.000 0.439 190 V N 1.886 122.066 119.914 0.442 0.000 2.617 190 V HA 0.548 4.669 4.120 0.003 0.000 0.298 190 V C -0.148 176.130 176.094 0.307 0.000 1.048 190 V CA -1.121 61.375 62.300 0.327 0.000 0.964 190 V CB 1.530 33.522 31.823 0.280 0.000 1.004 190 V HN 0.635 nan 8.190 nan 0.000 0.466 191 L N 4.103 125.455 121.223 0.215 0.000 2.500 191 L HA 0.196 4.538 4.340 0.003 0.000 0.272 191 L C 0.892 177.847 176.870 0.142 0.000 1.149 191 L CA 0.050 54.992 54.840 0.169 0.000 0.897 191 L CB 0.925 43.059 42.059 0.124 0.000 1.178 191 L HN 0.679 nan 8.230 nan 0.000 0.473 192 V N 1.792 121.783 119.914 0.127 0.000 2.870 192 V HA 0.212 4.334 4.120 0.003 0.000 0.232 192 V C 0.545 176.682 176.094 0.073 0.000 1.161 192 V CA 0.629 62.976 62.300 0.078 0.000 1.204 192 V CB 0.244 32.062 31.823 -0.008 0.000 1.003 192 V HN 0.558 nan 8.190 nan 0.000 0.499 193 K N 1.965 122.380 120.400 0.025 0.000 2.507 193 K HA 0.490 4.812 4.320 0.003 0.000 0.252 193 K C -0.712 175.873 176.600 -0.025 0.000 0.943 193 K CA -0.020 56.230 56.287 -0.062 0.000 0.808 193 K CB 1.937 34.306 32.500 -0.218 0.000 1.142 193 K HN 0.570 nan 8.250 nan 0.000 0.426 194 T N -1.717 112.826 114.554 -0.019 0.000 2.952 194 T HA 0.196 4.547 4.350 0.003 0.000 0.286 194 T C 1.185 175.869 174.700 -0.026 0.000 1.024 194 T CA -0.563 61.534 62.100 -0.004 0.000 1.029 194 T CB 1.233 70.114 68.868 0.022 0.000 1.094 194 T HN 0.509 nan 8.240 nan 0.000 0.515 195 T N -0.789 113.756 114.554 -0.015 0.000 3.308 195 T HA 0.069 4.421 4.350 0.003 0.000 0.255 195 T C 0.310 175.001 174.700 -0.014 0.000 1.162 195 T CA -0.309 61.777 62.100 -0.024 0.000 1.031 195 T CB -1.191 67.670 68.868 -0.012 0.000 0.973 195 T HN 0.617 nan 8.240 nan 0.000 0.544 196 N N 2.526 121.220 118.700 -0.009 0.000 2.354 196 N HA 0.304 5.046 4.740 0.003 0.000 0.246 196 N C -1.948 173.549 175.510 -0.020 0.000 1.285 196 N CA -1.654 51.393 53.050 -0.006 0.000 0.925 196 N CB 0.439 38.927 38.487 0.002 0.000 1.174 196 N HN 0.056 nan 8.380 nan 0.000 0.478 197 P HA -0.017 nan 4.420 nan 0.000 0.212 197 P C 0.126 177.403 177.300 -0.039 0.000 1.163 197 P CA 0.812 63.896 63.100 -0.026 0.000 0.892 197 P CB 0.088 31.778 31.700 -0.017 0.000 0.766 198 D N -0.059 120.315 120.400 -0.043 0.000 2.355 198 D HA -0.048 4.593 4.640 0.003 0.000 0.253 198 D C 1.036 177.289 176.300 -0.078 0.000 1.187 198 D CA 0.337 54.295 54.000 -0.070 0.000 0.900 198 D CB -0.695 40.061 40.800 -0.073 0.000 0.915 198 D HN 0.052 nan 8.370 nan 0.000 0.516 199 S N -0.667 115.003 115.700 -0.051 0.000 2.711 199 S HA 0.113 4.585 4.470 0.003 0.000 0.237 199 S C 1.351 175.925 174.600 -0.043 0.000 0.971 199 S CA 0.384 58.564 58.200 -0.034 0.000 0.964 199 S CB -0.305 62.877 63.200 -0.030 0.000 0.775 199 S HN 0.434 nan 8.310 nan 0.000 0.540 200 A N 0.145 122.918 122.820 -0.078 0.000 2.427 200 A HA 0.435 4.757 4.320 0.003 0.000 0.225 200 A C 1.543 179.057 177.584 -0.116 0.000 1.257 200 A CA -0.151 51.845 52.037 -0.069 0.000 0.985 200 A CB -0.148 18.815 19.000 -0.061 0.000 1.136 200 A HN 0.552 nan 8.150 nan 0.000 0.538 201 I N -0.864 119.550 120.570 -0.260 0.000 2.236 201 I HA -0.305 3.867 4.170 0.003 0.000 0.249 201 I C 1.909 177.771 176.117 -0.424 0.000 1.102 201 I CA 1.771 62.803 61.300 -0.446 0.000 1.365 201 I CB -0.380 37.137 38.000 -0.804 0.000 1.051 201 I HN 0.357 nan 8.210 nan 0.000 0.420 202 F N -0.012 119.924 119.950 -0.024 0.000 2.553 202 F HA 0.080 4.608 4.527 0.003 0.000 0.282 202 F C 2.531 178.336 175.800 0.008 0.000 1.089 202 F CA 0.204 58.189 58.000 -0.026 0.000 1.411 202 F CB -0.720 38.224 39.000 -0.092 0.000 1.125 202 F HN -0.084 nan 8.300 nan 0.000 0.610 203 Q N 0.113 120.022 119.800 0.181 0.000 2.297 203 Q HA -0.055 4.286 4.340 0.003 0.000 0.204 203 Q C 1.586 177.692 176.000 0.176 0.000 0.962 203 Q CA 0.889 56.788 55.803 0.161 0.000 0.879 203 Q CB 0.215 29.014 28.738 0.102 0.000 0.947 203 Q HN 0.251 nan 8.270 nan 0.000 0.462 204 K N 0.041 120.506 120.400 0.108 0.000 2.324 204 K HA 0.108 4.430 4.320 0.003 0.000 0.222 204 K C 1.396 178.040 176.600 0.073 0.000 1.107 204 K CA 0.215 56.566 56.287 0.106 0.000 0.873 204 K CB -0.289 32.238 32.500 0.045 0.000 1.270 204 K HN -0.007 nan 8.250 nan 0.000 0.456 205 N N 1.318 120.038 118.700 0.032 0.000 2.661 205 N HA -0.133 4.608 4.740 0.003 0.000 0.196 205 N C -0.064 175.477 175.510 0.052 0.000 1.129 205 N CA 0.667 53.730 53.050 0.022 0.000 0.938 205 N CB -0.227 38.247 38.487 -0.022 0.000 0.966 205 N HN 0.029 nan 8.380 nan 0.000 0.450 206 L N -0.301 120.972 121.223 0.083 0.000 2.325 206 L HA 0.458 4.800 4.340 0.003 0.000 0.278 206 L C 0.270 177.182 176.870 0.069 0.000 1.023 206 L CA -0.435 54.464 54.840 0.099 0.000 0.811 206 L CB 1.796 43.947 42.059 0.153 0.000 1.249 206 L HN 0.022 nan 8.230 nan 0.000 0.431 207 S N 1.953 117.685 115.700 0.053 0.000 2.671 207 S HA 0.711 5.183 4.470 0.003 0.000 0.277 207 S C -0.433 174.182 174.600 0.024 0.000 1.165 207 S CA -0.606 57.611 58.200 0.028 0.000 0.822 207 S CB 1.764 64.975 63.200 0.019 0.000 1.150 207 S HN 0.468 nan 8.310 nan 0.000 0.479 208 L N -0.320 120.909 121.223 0.010 0.000 2.678 208 L HA 0.621 4.962 4.340 0.003 0.000 0.187 208 L C -0.906 175.967 176.870 0.005 0.000 1.073 208 L CA 0.847 55.692 54.840 0.009 0.000 0.883 208 L CB 0.199 42.262 42.059 0.006 0.000 1.501 208 L HN 0.786 nan 8.230 nan 0.000 0.488 209 D N 0.781 121.180 120.400 -0.001 0.000 2.739 209 D HA 0.300 4.942 4.640 0.003 0.000 0.335 209 D C -0.330 175.969 176.300 -0.002 0.000 1.216 209 D CA 0.035 54.034 54.000 -0.001 0.000 0.808 209 D CB 0.503 41.301 40.800 -0.002 0.000 1.121 209 D HN 0.234 nan 8.370 nan 0.000 0.499 210 N N 0.119 118.820 118.700 0.000 0.000 2.951 210 N HA -0.188 4.553 4.740 0.003 0.000 0.213 210 N C -0.311 175.194 175.510 -0.010 0.000 0.877 210 N CA 1.213 54.265 53.050 0.003 0.000 1.042 210 N CB -0.708 37.785 38.487 0.008 0.000 1.005 210 N HN 0.344 nan 8.380 nan 0.000 0.604 211 K N 1.579 121.963 120.400 -0.027 0.000 2.174 211 K HA 0.325 4.646 4.320 0.003 0.000 0.275 211 K C 0.176 176.724 176.600 -0.086 0.000 1.015 211 K CA -0.382 55.860 56.287 -0.075 0.000 0.933 211 K CB 0.833 33.284 32.500 -0.082 0.000 1.025 211 K HN 0.179 nan 8.250 nan 0.000 0.463 212 Q N 1.256 120.965 119.800 -0.151 0.000 2.340 212 Q HA 0.194 4.536 4.340 0.003 0.000 0.249 212 Q C 0.948 176.868 176.000 -0.133 0.000 0.957 212 Q CA -0.276 55.478 55.803 -0.081 0.000 0.882 212 Q CB 1.027 29.769 28.738 0.007 0.000 1.235 212 Q HN 0.775 nan 8.270 nan 0.000 0.439 213 A N 2.666 125.489 122.820 0.005 0.000 1.896 213 A HA -0.326 3.995 4.320 0.003 0.000 0.220 213 A C 1.929 179.509 177.584 -0.008 0.000 1.206 213 A CA 2.459 54.515 52.037 0.032 0.000 0.647 213 A CB -1.421 17.652 19.000 0.121 0.000 0.828 213 A HN 0.978 nan 8.150 nan 0.000 0.455 214 Y N -0.326 119.968 120.300 -0.010 0.000 2.283 214 Y HA -0.144 4.407 4.550 0.002 0.000 0.285 214 Y C 1.803 177.658 175.900 -0.075 0.000 1.176 214 Y CA 1.534 59.607 58.100 -0.045 0.000 1.229 214 Y CB -0.883 37.546 38.460 -0.051 0.000 0.975 214 Y HN 0.037 nan 8.280 nan 0.000 0.537 215 V N 0.607 120.018 119.914 -0.838 0.000 2.379 215 V HA -0.189 3.932 4.120 0.003 0.000 0.243 215 V C 2.447 178.448 176.094 -0.155 0.000 1.035 215 V CA 1.701 63.672 62.300 -0.550 0.000 1.035 215 V CB -0.570 30.862 31.823 -0.652 0.000 0.673 215 V HN 0.437 nan 8.190 nan 0.000 0.457 216 I N -0.463 120.026 120.570 -0.135 0.000 2.226 216 I HA -0.319 3.852 4.170 0.003 0.000 0.245 216 I C 2.489 178.589 176.117 -0.029 0.000 1.100 216 I CA 1.956 63.233 61.300 -0.038 0.000 1.374 216 I CB -0.250 37.734 38.000 -0.025 0.000 1.057 216 I HN 0.262 nan 8.210 nan 0.000 0.413 217 M N -0.007 119.568 119.600 -0.041 0.000 2.202 217 M HA -0.234 4.248 4.480 0.003 0.000 0.262 217 M C 2.283 178.532 176.300 -0.085 0.000 1.063 217 M CA 2.004 57.292 55.300 -0.021 0.000 1.097 217 M CB -0.106 32.507 32.600 0.022 0.000 1.382 217 M HN 0.326 nan 8.290 nan 0.000 0.413 218 A N -0.441 122.236 122.820 -0.238 0.000 1.930 218 A HA -0.202 4.119 4.320 0.003 0.000 0.217 218 A C 1.904 179.355 177.584 -0.222 0.000 1.175 218 A CA 1.535 53.251 52.037 -0.534 0.000 0.627 218 A CB -0.636 17.773 19.000 -0.984 0.000 0.815 218 A HN 0.631 nan 8.150 nan 0.000 0.443 219 Q N -1.165 118.579 119.800 -0.094 0.000 2.119 219 Q HA -0.198 4.143 4.340 0.003 0.000 0.201 219 Q C 2.015 178.042 176.000 0.045 0.000 0.972 219 Q CA 1.608 57.432 55.803 0.035 0.000 0.847 219 Q CB -0.073 28.750 28.738 0.142 0.000 0.903 219 Q HN 0.691 nan 8.270 nan 0.000 0.433 220 E N 0.121 120.341 120.200 0.034 0.000 2.152 220 E HA -0.084 4.268 4.350 0.003 0.000 0.192 220 E C 1.635 178.280 176.600 0.076 0.000 0.983 220 E CA 0.946 57.375 56.400 0.048 0.000 0.818 220 E CB -0.049 29.672 29.700 0.035 0.000 0.758 220 E HN 0.368 nan 8.360 nan 0.000 0.467 221 A N 0.126 123.005 122.820 0.098 0.000 1.877 221 A HA -0.153 4.168 4.320 0.003 0.000 0.216 221 A C 1.896 179.572 177.584 0.154 0.000 1.186 221 A CA 1.178 53.318 52.037 0.172 0.000 0.620 221 A CB -0.549 18.651 19.000 0.333 0.000 0.822 221 A HN 0.247 nan 8.150 nan 0.000 0.443 222 L N 0.734 122.036 121.223 0.131 0.000 1.988 222 L HA -0.143 4.198 4.340 0.003 0.000 0.207 222 L C 2.133 179.058 176.870 0.092 0.000 1.071 222 L CA 1.792 56.686 54.840 0.089 0.000 0.744 222 L CB -1.550 40.540 42.059 0.051 0.000 0.893 222 L HN 0.385 nan 8.230 nan 0.000 0.433 223 N N -0.595 118.158 118.700 0.088 0.000 2.132 223 N HA -0.275 4.467 4.740 0.003 0.000 0.191 223 N C 1.805 177.379 175.510 0.106 0.000 1.015 223 N CA 1.611 54.711 53.050 0.083 0.000 0.864 223 N CB -0.410 38.114 38.487 0.061 0.000 1.006 223 N HN 0.279 nan 8.380 nan 0.000 0.430 224 M N 0.429 120.098 119.600 0.115 0.000 2.254 224 M HA 0.071 4.553 4.480 0.003 0.000 0.265 224 M C 1.985 178.367 176.300 0.138 0.000 1.066 224 M CA 1.042 56.433 55.300 0.153 0.000 1.123 224 M CB -0.353 32.326 32.600 0.131 0.000 1.388 224 M HN -0.010 nan 8.290 nan 0.000 0.425 225 S N -1.282 114.482 115.700 0.107 0.000 2.481 225 S HA -0.033 4.439 4.470 0.003 0.000 0.231 225 S C 1.960 176.607 174.600 0.078 0.000 0.996 225 S CA 1.237 59.487 58.200 0.083 0.000 0.942 225 S CB -0.309 62.940 63.200 0.082 0.000 0.768 225 S HN 0.633 nan 8.310 nan 0.000 0.520 226 S N -0.620 115.140 115.700 0.100 0.000 2.387 226 S HA 0.044 4.516 4.470 0.003 0.000 0.221 226 S C 1.475 176.154 174.600 0.131 0.000 1.041 226 S CA 0.531 58.787 58.200 0.094 0.000 0.959 226 S CB -0.685 62.569 63.200 0.090 0.000 0.843 226 S HN 0.753 nan 8.310 nan 0.000 0.488 227 Y N 1.824 122.124 120.300 0.001 0.000 2.040 227 Y HA -0.079 4.473 4.550 0.003 0.000 0.275 227 Y C 0.198 176.072 175.900 -0.043 0.000 1.171 227 Y CA 0.984 59.074 58.100 -0.015 0.000 1.123 227 Y CB -0.157 38.296 38.460 -0.011 0.000 0.963 227 Y HN 0.158 nan 8.280 nan 0.000 0.493 228 L N 2.444 123.552 121.223 -0.191 0.000 2.360 228 L HA 0.037 4.378 4.340 0.003 0.000 0.276 228 L C -0.117 176.689 176.870 -0.106 0.000 1.121 228 L CA -0.034 54.594 54.840 -0.352 0.000 0.845 228 L CB 0.499 42.376 42.059 -0.303 0.000 1.143 228 L HN 0.243 nan 8.230 nan 0.000 0.452 229 N N 3.912 122.568 118.700 -0.074 0.000 2.906 229 N HA 0.079 4.820 4.740 0.003 0.000 0.282 229 N C -0.240 175.241 175.510 -0.048 0.000 1.293 229 N CA 0.020 53.044 53.050 -0.043 0.000 1.059 229 N CB -0.207 38.231 38.487 -0.081 0.000 1.388 229 N HN 0.453 nan 8.380 nan 0.000 0.533 230 L N -1.519 119.731 121.223 0.045 0.000 2.302 230 L HA 0.481 4.822 4.340 0.003 0.000 0.285 230 L C 0.251 177.140 176.870 0.031 0.000 1.090 230 L CA 0.099 54.984 54.840 0.075 0.000 0.866 230 L CB 0.650 42.816 42.059 0.178 0.000 1.244 230 L HN 0.231 nan 8.230 nan 0.000 0.435 231 E N 1.622 121.812 120.200 -0.017 0.000 1.143 231 E HA -0.154 4.197 4.350 0.003 0.000 0.207 231 E C 1.172 177.758 176.600 -0.024 0.000 1.025 231 E CA 0.308 56.726 56.400 0.030 0.000 0.914 231 E CB -0.324 29.412 29.700 0.059 0.000 4.858 231 E HN 0.762 nan 8.360 nan 0.000 0.607 232 Q N 0.573 120.328 119.800 -0.076 0.000 2.311 232 Q HA 0.207 4.549 4.340 0.003 0.000 0.203 232 Q C 1.048 176.948 176.000 -0.166 0.000 0.954 232 Q CA 1.054 56.794 55.803 -0.103 0.000 0.885 232 Q CB 0.222 28.889 28.738 -0.118 0.000 0.963 232 Q HN 0.169 nan 8.270 nan 0.000 0.471 233 N N 0.126 118.681 118.700 -0.241 0.000 2.230 233 N HA 0.067 4.809 4.740 0.003 0.000 0.202 233 N C -0.492 174.918 175.510 -0.167 0.000 1.119 233 N CA 0.117 52.971 53.050 -0.326 0.000 0.851 233 N CB 0.641 38.677 38.487 -0.752 0.000 0.990 233 N HN 0.184 nan 8.380 nan 0.000 0.497 234 N N 0.647 119.300 118.700 -0.078 0.000 2.882 234 N HA -0.124 4.618 4.740 0.003 0.000 0.249 234 N C -0.517 175.007 175.510 0.023 0.000 1.079 234 N CA 0.928 53.974 53.050 -0.006 0.000 0.800 234 N CB -0.573 37.907 38.487 -0.010 0.000 1.124 234 N HN 0.352 nan 8.380 nan 0.000 0.557 235 E N -0.163 120.036 120.200 -0.001 0.000 2.469 235 E HA 0.846 5.197 4.350 0.003 0.000 0.246 235 E C 0.283 176.900 176.600 0.029 0.000 0.969 235 E CA -0.468 55.890 56.400 -0.069 0.000 0.881 235 E CB 1.094 30.740 29.700 -0.089 0.000 1.320 235 E HN 0.194 nan 8.360 nan 0.000 0.421 236 F N -2.434 117.450 119.950 -0.110 0.000 2.878 236 F HA 0.503 5.032 4.527 0.003 0.000 0.322 236 F C -1.603 174.107 175.800 -0.151 0.000 1.154 236 F CA -1.033 56.887 58.000 -0.133 0.000 0.896 236 F CB 0.784 39.660 39.000 -0.206 0.000 1.313 236 F HN 0.209 nan 8.300 nan 0.000 0.451 237 I N 2.133 122.856 120.570 0.256 0.000 2.420 237 I HA 0.574 4.746 4.170 0.003 0.000 0.282 237 I C 0.322 176.493 176.117 0.089 0.000 1.019 237 I CA -0.513 60.867 61.300 0.134 0.000 1.130 237 I CB 1.164 39.224 38.000 0.100 0.000 1.262 237 I HN 0.957 nan 8.210 nan 0.000 0.454 238 G N 5.111 113.964 108.800 0.089 0.000 2.671 238 G HA2 0.706 4.667 3.960 0.003 0.000 0.275 238 G HA3 0.706 4.667 3.960 0.003 0.000 0.275 238 G C -1.044 173.920 174.900 0.106 0.000 1.368 238 G CA -0.259 44.769 45.100 -0.120 0.000 1.044 238 G HN 0.268 nan 8.290 nan 0.000 0.543 239 F N -1.464 118.711 119.950 0.376 0.000 2.577 239 F HA 0.524 5.052 4.527 0.003 0.000 0.318 239 F C -0.061 175.954 175.800 0.358 0.000 1.065 239 F CA -1.564 56.632 58.000 0.327 0.000 0.929 239 F CB 2.140 41.275 39.000 0.224 0.000 1.237 239 F HN 0.122 nan 8.300 nan 0.000 0.468 240 V N 3.340 123.533 119.914 0.465 0.000 2.304 240 V HA 0.388 4.510 4.120 0.003 0.000 0.269 240 V C -0.508 175.705 176.094 0.198 0.000 1.036 240 V CA -0.548 61.910 62.300 0.264 0.000 0.840 240 V CB 0.968 32.908 31.823 0.195 0.000 1.036 240 V HN 0.522 nan 8.190 nan 0.000 0.466 241 V N 4.859 124.874 119.914 0.168 0.000 2.305 241 V HA 0.473 4.594 4.120 0.003 0.000 0.275 241 V C 1.051 177.160 176.094 0.026 0.000 1.020 241 V CA -0.587 61.772 62.300 0.099 0.000 0.811 241 V CB 1.252 33.164 31.823 0.147 0.000 1.031 241 V HN 0.896 nan 8.190 nan 0.000 0.439 242 G N 3.236 112.026 108.800 -0.016 0.000 2.349 242 G HA2 0.192 4.154 3.960 0.003 0.000 0.232 242 G HA3 0.192 4.154 3.960 0.003 0.000 0.232 242 G C 1.172 176.009 174.900 -0.106 0.000 1.240 242 G CA 0.310 45.378 45.100 -0.053 0.000 0.870 242 G HN 1.040 nan 8.290 nan 0.000 0.528 243 A N 1.772 124.531 122.820 -0.102 0.000 2.070 243 A HA -0.115 4.206 4.320 0.003 0.000 0.220 243 A C 1.959 179.325 177.584 -0.363 0.000 1.159 243 A CA 1.609 53.559 52.037 -0.145 0.000 0.656 243 A CB -0.396 18.570 19.000 -0.057 0.000 0.800 243 A HN 0.960 nan 8.150 nan 0.000 0.453 244 N N -1.522 116.968 118.700 -0.351 0.000 2.322 244 N HA 0.118 4.860 4.740 0.003 0.000 0.216 244 N C -0.366 174.784 175.510 -0.601 0.000 1.144 244 N CA 0.436 53.184 53.050 -0.504 0.000 0.830 244 N CB 0.355 38.725 38.487 -0.195 0.000 1.034 244 N HN 0.029 nan 8.380 nan 0.000 0.484 245 S N 0.410 115.762 115.700 -0.581 0.000 2.062 245 S HA 0.191 4.663 4.470 0.003 0.000 0.163 245 S C -0.243 174.184 174.600 -0.288 0.000 1.612 245 S CA -0.777 57.206 58.200 -0.361 0.000 1.251 245 S CB -0.321 62.733 63.200 -0.244 0.000 1.174 245 S HN 0.265 nan 8.310 nan 0.000 0.428 246 Y N 1.762 122.056 120.300 -0.011 0.000 2.081 246 Y HA -0.228 4.324 4.550 0.003 0.000 0.280 246 Y C 2.086 178.000 175.900 0.024 0.000 1.163 246 Y CA 1.391 59.494 58.100 0.005 0.000 1.135 246 Y CB -0.559 37.898 38.460 -0.005 0.000 0.970 246 Y HN 0.355 nan 8.280 nan 0.000 0.498 247 D N 0.177 120.684 120.400 0.178 0.000 2.078 247 D HA -0.152 4.489 4.640 0.003 0.000 0.193 247 D C 1.921 178.315 176.300 0.156 0.000 0.990 247 D CA 1.653 55.740 54.000 0.145 0.000 0.827 247 D CB -0.585 40.286 40.800 0.117 0.000 0.975 247 D HN 0.347 nan 8.370 nan 0.000 0.451 248 E N 0.429 120.662 120.200 0.055 0.000 2.114 248 E HA -0.217 4.135 4.350 0.003 0.000 0.199 248 E C 1.889 178.598 176.600 0.181 0.000 1.008 248 E CA 0.974 57.383 56.400 0.015 0.000 0.810 248 E CB -0.321 29.131 29.700 -0.415 0.000 0.739 248 E HN 0.184 nan 8.360 nan 0.000 0.456 249 M N 1.081 120.747 119.600 0.110 0.000 2.084 249 M HA -0.196 4.286 4.480 0.003 0.000 0.259 249 M C 1.507 177.921 176.300 0.191 0.000 1.072 249 M CA 1.893 57.284 55.300 0.151 0.000 1.107 249 M CB -0.505 32.156 32.600 0.103 0.000 1.299 249 M HN 0.085 nan 8.290 nan 0.000 0.413 250 N N -1.433 117.360 118.700 0.156 0.000 2.094 250 N HA -0.256 4.485 4.740 0.003 0.000 0.191 250 N C 1.846 177.403 175.510 0.079 0.000 1.023 250 N CA 1.841 54.951 53.050 0.101 0.000 0.857 250 N CB -0.535 37.996 38.487 0.073 0.000 1.013 250 N HN 0.492 nan 8.380 nan 0.000 0.426 251 Y N 1.825 122.155 120.300 0.051 0.000 2.014 251 Y HA -0.296 4.256 4.550 0.002 0.000 0.270 251 Y C 2.371 178.315 175.900 0.073 0.000 1.145 251 Y CA 1.546 59.667 58.100 0.034 0.000 1.106 251 Y CB -0.496 38.076 38.460 0.187 0.000 0.968 251 Y HN -0.102 nan 8.280 nan 0.000 0.484 252 I N 0.604 121.526 120.570 0.587 0.000 2.087 252 I HA -0.354 3.817 4.170 0.003 0.000 0.240 252 I C 2.589 178.937 176.117 0.385 0.000 1.054 252 I CA 2.009 63.687 61.300 0.630 0.000 1.311 252 I CB -0.869 37.517 38.000 0.643 0.000 1.024 252 I HN 0.220 nan 8.210 nan 0.000 0.402 253 R N 0.394 121.046 120.500 0.252 0.000 2.096 253 R HA -0.177 4.164 4.340 0.003 0.000 0.240 253 R C 2.215 178.532 176.300 0.029 0.000 1.139 253 R CA 2.531 58.721 56.100 0.149 0.000 0.952 253 R CB -1.339 29.023 30.300 0.104 0.000 0.854 253 R HN 0.394 nan 8.270 nan 0.000 0.436 254 T N 0.125 114.611 114.554 -0.113 0.000 2.529 254 T HA -0.174 4.177 4.350 0.003 0.000 0.261 254 T C 1.430 175.953 174.700 -0.294 0.000 1.110 254 T CA 1.936 63.864 62.100 -0.287 0.000 1.192 254 T CB -0.585 67.948 68.868 -0.558 0.000 0.864 254 T HN 0.224 nan 8.240 nan 0.000 0.407 255 Y N 0.021 120.082 120.300 -0.398 0.000 2.574 255 Y HA 0.170 4.721 4.550 0.002 0.000 0.294 255 Y C 0.439 175.956 175.900 -0.639 0.000 1.142 255 Y CA -0.404 57.347 58.100 -0.582 0.000 1.314 255 Y CB -0.484 37.446 38.460 -0.883 0.000 0.991 255 Y HN 0.166 nan 8.280 nan 0.000 0.555 256 F N 0.575 120.636 119.950 0.184 0.000 2.531 256 F HA 0.420 4.949 4.527 0.003 0.000 0.333 256 F C -2.433 173.414 175.800 0.079 0.000 1.292 256 F CA -3.853 54.252 58.000 0.175 0.000 1.184 256 F CB 0.275 39.461 39.000 0.311 0.000 1.426 256 F HN -0.190 nan 8.300 nan 0.000 0.559 257 P HA 0.073 nan 4.420 nan 0.000 0.269 257 P C 0.088 177.397 177.300 0.015 0.000 1.209 257 P CA 0.243 63.377 63.100 0.057 0.000 0.776 257 P CB 0.434 32.153 31.700 0.032 0.000 0.876 258 N N -1.759 116.895 118.700 -0.076 0.000 2.735 258 N HA -0.158 4.583 4.740 0.003 0.000 0.248 258 N C -0.371 174.974 175.510 -0.275 0.000 1.083 258 N CA 0.789 53.724 53.050 -0.192 0.000 0.703 258 N CB -1.996 36.408 38.487 -0.137 0.000 1.005 258 N HN 0.612 nan 8.380 nan 0.000 0.550 259 C N -0.390 118.768 119.300 -0.238 0.000 2.298 259 C HA 0.589 5.050 4.460 0.003 0.000 0.323 259 C C 0.644 175.401 174.990 -0.388 0.000 1.284 259 C CA -1.397 57.443 59.018 -0.297 0.000 1.577 259 C CB -0.507 27.135 27.740 -0.163 0.000 2.249 259 C HN 0.218 nan 8.230 nan 0.000 0.497 260 Y N 3.401 123.417 120.300 -0.474 0.000 2.632 260 Y HA 0.434 4.986 4.550 0.003 0.000 0.329 260 Y C 0.873 176.712 175.900 -0.102 0.000 1.174 260 Y CA 0.462 58.308 58.100 -0.422 0.000 1.469 260 Y CB 0.243 38.083 38.460 -1.033 0.000 1.242 260 Y HN 0.597 nan 8.280 nan 0.000 0.540 261 I N 4.809 125.507 120.570 0.213 0.000 2.509 261 I HA 0.243 4.414 4.170 0.003 0.000 0.293 261 I C -1.221 175.105 176.117 0.348 0.000 1.020 261 I CA -1.104 60.382 61.300 0.311 0.000 1.088 261 I CB 1.966 40.098 38.000 0.221 0.000 1.267 261 I HN 0.337 nan 8.210 nan 0.000 0.430 262 L N 5.713 127.124 121.223 0.313 0.000 2.313 262 L HA 0.584 4.926 4.340 0.003 0.000 0.283 262 L C -0.479 176.422 176.870 0.051 0.000 1.013 262 L CA 0.128 54.979 54.840 0.020 0.000 0.816 262 L CB 1.613 43.384 42.059 -0.480 0.000 1.236 262 L HN 0.541 nan 8.230 nan 0.000 0.419 263 S N 7.134 122.848 115.700 0.024 0.000 2.789 263 S HA 0.726 5.198 4.470 0.003 0.000 0.286 263 S C -2.937 171.662 174.600 -0.001 0.000 1.153 263 S CA -0.935 57.280 58.200 0.026 0.000 1.084 263 S CB 1.185 64.412 63.200 0.046 0.000 1.036 263 S HN 0.577 nan 8.310 nan 0.000 0.484 264 P HA 0.659 nan 4.420 nan 0.000 0.287 264 P C 0.481 177.773 177.300 -0.014 0.000 1.279 264 P CA -0.177 62.916 63.100 -0.012 0.000 0.867 264 P CB 1.577 33.277 31.700 -0.000 0.000 1.127 265 G N 0.578 109.369 108.800 -0.015 0.000 2.273 265 G HA2 -0.105 3.856 3.960 0.003 0.000 0.162 265 G HA3 -0.105 3.856 3.960 0.003 0.000 0.162 265 G C -0.215 174.682 174.900 -0.004 0.000 1.006 265 G CA -0.480 44.612 45.100 -0.012 0.000 0.704 265 G HN 0.398 nan 8.290 nan 0.000 0.487 266 I N 2.295 122.857 120.570 -0.012 0.000 2.337 266 I HA 0.506 4.677 4.170 0.003 0.000 0.291 266 I C 1.242 177.363 176.117 0.007 0.000 1.046 266 I CA 0.646 61.953 61.300 0.011 0.000 1.324 266 I CB 0.020 38.024 38.000 0.005 0.000 1.409 266 I HN 1.090 nan 8.210 nan 0.000 0.494 267 G N 5.281 114.120 108.800 0.064 0.000 3.168 267 G HA2 0.150 4.112 3.960 0.003 0.000 0.268 267 G HA3 0.150 4.112 3.960 0.003 0.000 0.268 267 G C 0.500 175.429 174.900 0.048 0.000 0.800 267 G CA 0.202 45.353 45.100 0.085 0.000 0.765 267 G HN 1.632 nan 8.290 nan 0.000 0.368 268 A N 1.288 124.140 122.820 0.054 0.000 3.259 268 A HA -0.064 4.258 4.320 0.003 0.000 0.196 268 A C 1.274 178.884 177.584 0.043 0.000 0.701 268 A CA 1.263 53.328 52.037 0.047 0.000 2.223 268 A CB -1.028 17.994 19.000 0.036 0.000 0.604 268 A HN 1.341 nan 8.150 nan 0.000 0.576 269 Q N 0.015 119.837 119.800 0.037 0.000 2.149 269 Q HA 0.434 4.775 4.340 0.003 0.000 0.221 269 Q C 0.481 176.501 176.000 0.033 0.000 0.807 269 Q CA 1.083 56.904 55.803 0.031 0.000 1.000 269 Q CB 0.559 29.309 28.738 0.021 0.000 1.157 269 Q HN 1.766 nan 8.270 nan 0.000 0.487 270 N N -0.494 118.234 118.700 0.046 0.000 6.979 270 N HA 0.022 4.763 4.740 0.003 0.000 0.424 270 N C 0.495 176.046 175.510 0.069 0.000 0.939 270 N CA 0.190 53.276 53.050 0.059 0.000 1.186 270 N CB -1.608 36.910 38.487 0.053 0.000 0.844 270 N HN 0.702 nan 8.380 nan 0.000 0.219 271 G N -1.359 107.497 108.800 0.092 0.000 2.826 271 G HA2 0.486 4.447 3.960 0.003 0.000 0.233 271 G HA3 0.486 4.447 3.960 0.003 0.000 0.233 271 G C -0.280 174.702 174.900 0.138 0.000 1.296 271 G CA 1.476 46.652 45.100 0.126 0.000 1.001 271 G HN 2.819 nan 8.290 nan 0.000 0.576 272 D N -0.901 119.582 120.400 0.138 0.000 3.349 272 D HA 0.043 4.684 4.640 0.003 0.000 0.214 272 D C 1.375 177.745 176.300 0.116 0.000 1.293 272 D CA 0.630 54.723 54.000 0.155 0.000 0.685 272 D CB -0.853 40.069 40.800 0.203 0.000 0.359 272 D HN 1.409 nan 8.370 nan 0.000 0.147 273 L N 3.100 124.404 121.223 0.135 0.000 2.129 273 L HA -0.149 4.193 4.340 0.003 0.000 0.212 273 L C 2.164 179.096 176.870 0.103 0.000 1.087 273 L CA 2.588 57.496 54.840 0.114 0.000 0.757 273 L CB -1.829 40.295 42.059 0.109 0.000 0.896 273 L HN 0.947 nan 8.230 nan 0.000 0.434 274 H N 1.522 120.634 119.070 0.070 0.000 2.346 274 H HA -0.294 4.263 4.556 0.002 0.000 0.285 274 H C 1.056 176.394 175.328 0.017 0.000 1.123 274 H CA 2.316 58.383 56.048 0.032 0.000 1.182 274 H CB 0.118 29.895 29.762 0.026 0.000 1.351 274 H HN 0.532 nan 8.280 nan 0.000 0.475 275 K N -0.070 120.095 120.400 -0.391 0.000 3.336 275 K HA 0.086 4.407 4.320 0.003 0.000 0.260 275 K C 2.139 178.666 176.600 -0.122 0.000 1.053 275 K CA 0.365 56.435 56.287 -0.361 0.000 1.662 275 K CB -0.874 31.259 32.500 -0.611 0.000 2.392 275 K HN 0.101 nan 8.250 nan 0.000 0.748 276 T N 0.296 114.759 114.554 -0.152 0.000 2.685 276 T HA -0.226 4.126 4.350 0.003 0.000 0.268 276 T C 1.808 176.580 174.700 0.121 0.000 1.034 276 T CA 1.716 63.788 62.100 -0.045 0.000 1.149 276 T CB -0.389 68.361 68.868 -0.197 0.000 0.860 276 T HN 0.329 nan 8.240 nan 0.000 0.449 277 L N 0.426 121.779 121.223 0.216 0.000 1.997 277 L HA -0.178 4.164 4.340 0.003 0.000 0.227 277 L C 2.994 179.942 176.870 0.129 0.000 1.087 277 L CA 2.660 57.622 54.840 0.202 0.000 0.797 277 L CB -0.866 41.292 42.059 0.165 0.000 0.902 277 L HN 0.403 nan 8.230 nan 0.000 0.441 278 T N -2.118 112.497 114.554 0.101 0.000 3.067 278 T HA -0.025 4.327 4.350 0.003 0.000 0.261 278 T C 1.430 176.201 174.700 0.119 0.000 1.110 278 T CA 1.263 63.425 62.100 0.103 0.000 1.113 278 T CB -0.291 68.627 68.868 0.083 0.000 0.917 278 T HN 0.413 nan 8.240 nan 0.000 0.499 279 N N 0.413 119.159 118.700 0.076 0.000 2.109 279 N HA 0.126 4.868 4.740 0.003 0.000 0.188 279 N C 1.112 176.672 175.510 0.084 0.000 1.034 279 N CA 0.813 53.888 53.050 0.043 0.000 0.846 279 N CB -0.249 38.233 38.487 -0.008 0.000 1.010 279 N HN 0.377 nan 8.380 nan 0.000 0.425 280 G N -1.985 106.868 108.800 0.089 0.000 2.491 280 G HA2 0.275 4.237 3.960 0.003 0.000 0.242 280 G HA3 0.275 4.237 3.960 0.003 0.000 0.242 280 G C 0.264 175.238 174.900 0.123 0.000 1.266 280 G CA 0.362 45.523 45.100 0.102 0.000 0.844 280 G HN 0.662 nan 8.290 nan 0.000 0.571 281 Y N -0.653 119.718 120.300 0.119 0.000 4.569 281 Y HA -0.263 4.288 4.550 0.003 0.000 0.237 281 Y C 0.920 176.888 175.900 0.113 0.000 1.090 281 Y CA 1.513 59.683 58.100 0.116 0.000 2.052 281 Y CB -2.898 35.635 38.460 0.122 0.000 1.621 281 Y HN 1.369 nan 8.280 nan 0.000 0.682 282 H N 1.387 120.479 119.070 0.038 0.000 2.465 282 H HA 0.642 5.200 4.556 0.003 0.000 0.367 282 H C 0.650 175.995 175.328 0.028 0.000 1.737 282 H CA 1.300 57.369 56.048 0.035 0.000 1.447 282 H CB 0.890 30.665 29.762 0.021 0.000 1.620 282 H HN 0.774 nan 8.280 nan 0.000 0.587 283 K N -1.098 118.765 120.400 -0.895 0.000 7.085 283 K HA -0.059 4.263 4.320 0.003 0.000 0.888 283 K C -1.131 175.181 176.600 -0.479 0.000 0.888 283 K CA 0.183 56.184 56.287 -0.477 0.000 1.036 283 K CB -0.952 31.403 32.500 -0.241 0.000 1.995 283 K HN 0.790 nan 8.250 nan 0.000 0.995 284 S N 2.335 117.882 115.700 -0.255 0.000 2.519 284 S HA 0.094 4.566 4.470 0.003 0.000 0.320 284 S C 1.566 176.032 174.600 -0.223 0.000 1.179 284 S CA 0.555 58.627 58.200 -0.213 0.000 1.173 284 S CB -0.935 62.127 63.200 -0.230 0.000 1.224 284 S HN 0.562 nan 8.310 nan 0.000 0.542 285 Y N 1.938 122.120 120.300 -0.197 0.000 2.321 285 Y HA -0.323 4.229 4.550 0.003 0.000 0.277 285 Y C 1.390 177.252 175.900 -0.062 0.000 1.237 285 Y CA 1.477 59.505 58.100 -0.121 0.000 1.278 285 Y CB -1.817 36.611 38.460 -0.053 0.000 0.966 285 Y HN 0.590 nan 8.280 nan 0.000 0.557 286 E N 1.090 121.235 120.200 -0.091 0.000 2.058 286 E HA -0.186 4.166 4.350 0.003 0.000 0.194 286 E C 2.017 178.637 176.600 0.033 0.000 0.997 286 E CA 1.522 57.927 56.400 0.008 0.000 0.801 286 E CB -0.225 29.482 29.700 0.011 0.000 0.746 286 E HN 0.326 nan 8.360 nan 0.000 0.450 287 K N 0.120 120.425 120.400 -0.159 0.000 2.163 287 K HA -0.199 4.123 4.320 0.003 0.000 0.210 287 K C 0.739 177.313 176.600 -0.044 0.000 1.048 287 K CA 0.863 56.980 56.287 -0.284 0.000 0.928 287 K CB -0.466 31.830 32.500 -0.340 0.000 0.716 287 K HN 0.198 nan 8.250 nan 0.000 0.459 288 I N 0.953 121.540 120.570 0.028 0.000 2.390 288 I HA 0.177 4.348 4.170 0.003 0.000 0.283 288 I C -1.095 175.095 176.117 0.121 0.000 1.016 288 I CA -0.681 60.672 61.300 0.088 0.000 1.151 288 I CB 0.677 38.723 38.000 0.076 0.000 1.293 288 I HN -0.089 nan 8.210 nan 0.000 0.458 289 L N 8.046 129.349 121.223 0.134 0.000 2.272 289 L HA 0.471 4.812 4.340 0.003 0.000 0.289 289 L C -0.740 176.168 176.870 0.064 0.000 1.032 289 L CA -0.717 54.189 54.840 0.111 0.000 0.810 289 L CB 1.232 43.365 42.059 0.123 0.000 1.205 289 L HN 0.447 nan 8.230 nan 0.000 0.422 290 I N 4.059 124.660 120.570 0.051 0.000 2.306 290 I HA 0.151 4.322 4.170 0.003 0.000 0.288 290 I C 0.442 176.548 176.117 -0.019 0.000 1.036 290 I CA -0.021 61.292 61.300 0.020 0.000 1.221 290 I CB 0.700 38.718 38.000 0.030 0.000 1.385 290 I HN 0.495 nan 8.210 nan 0.000 0.472 291 N N 7.477 126.157 118.700 -0.033 0.000 2.430 291 N HA 0.180 4.922 4.740 0.003 0.000 0.265 291 N C -1.146 174.307 175.510 -0.096 0.000 1.100 291 N CA -0.113 52.903 53.050 -0.056 0.000 0.961 291 N CB 0.789 39.252 38.487 -0.040 0.000 1.075 291 N HN 0.268 nan 8.380 nan 0.000 0.478 292 I N 3.261 123.744 120.570 -0.146 0.000 2.410 292 I HA 0.292 4.463 4.170 0.003 0.000 0.286 292 I C 1.012 177.037 176.117 -0.154 0.000 1.009 292 I CA -0.417 60.734 61.300 -0.247 0.000 1.111 292 I CB 0.968 38.672 38.000 -0.494 0.000 1.262 292 I HN 0.664 nan 8.210 nan 0.000 0.443 293 G N 5.649 114.387 108.800 -0.103 0.000 2.560 293 G HA2 0.126 4.087 3.960 0.003 0.000 0.212 293 G HA3 0.126 4.087 3.960 0.003 0.000 0.212 293 G C 1.132 176.022 174.900 -0.018 0.000 2.038 293 G CA -0.133 44.940 45.100 -0.045 0.000 0.728 293 G HN 0.467 nan 8.290 nan 0.000 0.784 294 R N 0.678 121.172 120.500 -0.009 0.000 2.276 294 R HA -0.091 4.251 4.340 0.003 0.000 0.243 294 R C 2.497 178.830 176.300 0.056 0.000 1.161 294 R CA 1.028 57.143 56.100 0.025 0.000 1.007 294 R CB -0.224 30.092 30.300 0.028 0.000 0.867 294 R HN 0.335 nan 8.270 nan 0.000 0.472 295 A N -0.046 122.798 122.820 0.040 0.000 2.119 295 A HA -0.004 4.318 4.320 0.003 0.000 0.216 295 A C 1.793 179.474 177.584 0.161 0.000 1.152 295 A CA 0.816 52.916 52.037 0.107 0.000 0.708 295 A CB 0.032 19.093 19.000 0.103 0.000 0.805 295 A HN 0.202 nan 8.150 nan 0.000 0.460 296 I N -1.404 119.234 120.570 0.113 0.000 3.443 296 I HA -0.065 4.107 4.170 0.003 0.000 0.277 296 I C 2.474 178.687 176.117 0.160 0.000 1.169 296 I CA 1.241 62.631 61.300 0.150 0.000 1.419 296 I CB -0.304 37.766 38.000 0.116 0.000 1.331 296 I HN 0.348 nan 8.210 nan 0.000 0.458 297 T N -1.194 113.448 114.554 0.146 0.000 3.051 297 T HA -0.043 4.309 4.350 0.003 0.000 0.269 297 T C 1.421 176.291 174.700 0.283 0.000 1.127 297 T CA 0.931 63.161 62.100 0.218 0.000 1.107 297 T CB -0.213 68.774 68.868 0.198 0.000 0.898 297 T HN 0.287 nan 8.240 nan 0.000 0.517 298 K N 0.582 121.093 120.400 0.184 0.000 2.374 298 K HA 0.213 4.535 4.320 0.003 0.000 0.202 298 K C 0.585 177.263 176.600 0.130 0.000 1.040 298 K CA -0.402 55.972 56.287 0.146 0.000 1.085 298 K CB 0.283 32.837 32.500 0.091 0.000 0.873 298 K HN 0.237 nan 8.250 nan 0.000 0.539 299 N N 2.252 121.042 118.700 0.150 0.000 2.530 299 N HA 0.054 4.795 4.740 0.003 0.000 0.273 299 N C -2.029 173.547 175.510 0.111 0.000 1.173 299 N CA -1.420 51.709 53.050 0.132 0.000 0.967 299 N CB 1.453 40.040 38.487 0.167 0.000 1.109 299 N HN -0.220 nan 8.380 nan 0.000 0.453 300 P HA -0.074 nan 4.420 nan 0.000 0.215 300 P C -0.539 176.598 177.300 -0.272 0.000 1.153 300 P CA 1.483 64.474 63.100 -0.181 0.000 0.853 300 P CB 0.044 31.544 31.700 -0.333 0.000 0.788 301 Y N -1.080 119.305 120.300 0.142 0.000 2.919 301 Y HA 0.236 4.788 4.550 0.002 0.000 0.341 301 Y C -1.384 174.599 175.900 0.138 0.000 1.045 301 Y CA -2.702 55.480 58.100 0.138 0.000 1.218 301 Y CB 0.360 38.878 38.460 0.097 0.000 1.137 301 Y HN 0.076 nan 8.280 nan 0.000 0.577 302 P HA -0.272 nan 4.420 nan 0.000 0.215 302 P C 1.411 178.816 177.300 0.176 0.000 1.157 302 P CA 1.534 64.750 63.100 0.194 0.000 0.868 302 P CB 0.521 32.307 31.700 0.143 0.000 0.788 303 Q N 0.540 120.439 119.800 0.165 0.000 2.226 303 Q HA -0.175 4.166 4.340 0.003 0.000 0.204 303 Q C 2.318 178.446 176.000 0.213 0.000 0.975 303 Q CA 2.449 58.371 55.803 0.199 0.000 0.866 303 Q CB -0.342 28.491 28.738 0.158 0.000 0.915 303 Q HN 0.161 nan 8.270 nan 0.000 0.440 304 K N 0.189 120.695 120.400 0.177 0.000 2.007 304 K HA 0.068 4.390 4.320 0.003 0.000 0.206 304 K C 2.039 178.677 176.600 0.063 0.000 1.047 304 K CA 1.189 57.539 56.287 0.106 0.000 0.937 304 K CB -1.273 31.299 32.500 0.120 0.000 0.718 304 K HN 0.421 nan 8.250 nan 0.000 0.438 305 A N 1.288 124.186 122.820 0.130 0.000 1.883 305 A HA 0.170 4.491 4.320 0.003 0.000 0.217 305 A C 2.795 180.489 177.584 0.185 0.000 1.186 305 A CA 2.470 54.594 52.037 0.146 0.000 0.624 305 A CB -1.019 18.120 19.000 0.231 0.000 0.822 305 A HN 0.965 nan 8.150 nan 0.000 0.444 306 A N -0.881 122.037 122.820 0.163 0.000 1.892 306 A HA -0.277 4.044 4.320 0.003 0.000 0.218 306 A C 2.201 179.688 177.584 -0.161 0.000 1.188 306 A CA 2.073 54.188 52.037 0.130 0.000 0.631 306 A CB -0.749 18.389 19.000 0.229 0.000 0.822 306 A HN 0.686 nan 8.150 nan 0.000 0.447 307 Q N -1.118 118.394 119.800 -0.481 0.000 1.956 307 Q HA -0.278 4.063 4.340 0.003 0.000 0.208 307 Q C 2.154 177.973 176.000 -0.302 0.000 0.998 307 Q CA 2.242 57.536 55.803 -0.848 0.000 0.855 307 Q CB -0.280 28.150 28.738 -0.514 0.000 0.928 307 Q HN 0.677 nan 8.270 nan 0.000 0.418 308 M N -0.518 118.965 119.600 -0.195 0.000 2.345 308 M HA -0.336 4.146 4.480 0.003 0.000 0.253 308 M C 1.844 178.030 176.300 -0.190 0.000 1.068 308 M CA 2.258 57.435 55.300 -0.206 0.000 1.069 308 M CB -0.424 31.999 32.600 -0.295 0.000 1.292 308 M HN 0.397 nan 8.290 nan 0.000 0.430 309 Y N -1.216 119.054 120.300 -0.049 0.000 2.403 309 Y HA -0.256 4.296 4.550 0.003 0.000 0.291 309 Y C 2.059 177.958 175.900 -0.002 0.000 1.143 309 Y CA 1.701 59.790 58.100 -0.018 0.000 1.257 309 Y CB -0.923 37.538 38.460 0.003 0.000 0.984 309 Y HN 0.449 nan 8.280 nan 0.000 0.550 310 Y N 1.143 121.413 120.300 -0.049 0.000 2.092 310 Y HA -0.231 4.321 4.550 0.003 0.000 0.282 310 Y C 2.134 178.006 175.900 -0.046 0.000 1.126 310 Y CA 1.850 59.910 58.100 -0.066 0.000 1.111 310 Y CB -0.630 37.698 38.460 -0.221 0.000 0.987 310 Y HN 0.055 nan 8.280 nan 0.000 0.489 311 D N -0.056 120.280 120.400 -0.107 0.000 2.149 311 D HA -0.240 4.402 4.640 0.003 0.000 0.198 311 D C 2.061 178.261 176.300 -0.167 0.000 0.990 311 D CA 1.602 55.489 54.000 -0.189 0.000 0.839 311 D CB -0.338 40.425 40.800 -0.061 0.000 0.948 311 D HN 0.551 nan 8.370 nan 0.000 0.460 312 Q N 0.286 120.021 119.800 -0.108 0.000 2.084 312 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 312 Q C 2.372 178.333 176.000 -0.065 0.000 0.978 312 Q CA 0.945 56.702 55.803 -0.076 0.000 0.844 312 Q CB 0.005 28.714 28.738 -0.048 0.000 0.898 312 Q HN 0.291 nan 8.270 nan 0.000 0.426 313 I N 0.544 121.073 120.570 -0.068 0.000 2.546 313 I HA -0.230 3.942 4.170 0.003 0.000 0.255 313 I C 2.485 178.481 176.117 -0.201 0.000 1.163 313 I CA 0.939 62.187 61.300 -0.086 0.000 1.457 313 I CB -0.774 37.202 38.000 -0.041 0.000 1.092 313 I HN 0.390 nan 8.210 nan 0.000 0.434 314 N N 1.238 119.759 118.700 -0.297 0.000 2.106 314 N HA -0.109 4.632 4.740 0.003 0.000 0.188 314 N C 2.104 177.486 175.510 -0.213 0.000 1.029 314 N CA 1.538 54.388 53.050 -0.334 0.000 0.848 314 N CB -0.696 37.530 38.487 -0.435 0.000 1.007 314 N HN 0.415 nan 8.380 nan 0.000 0.423 315 A N 0.918 123.641 122.820 -0.161 0.000 1.829 315 A HA 0.029 4.350 4.320 0.003 0.000 0.216 315 A C 2.239 179.768 177.584 -0.091 0.000 1.207 315 A CA 1.946 53.917 52.037 -0.109 0.000 0.622 315 A CB -0.747 18.199 19.000 -0.090 0.000 0.846 315 A HN 0.446 nan 8.150 nan 0.000 0.447 316 I N -0.702 119.828 120.570 -0.068 0.000 2.290 316 I HA -0.214 3.957 4.170 0.003 0.000 0.253 316 I C 1.580 177.658 176.117 -0.065 0.000 1.112 316 I CA 0.820 62.097 61.300 -0.038 0.000 1.377 316 I CB -0.762 37.244 38.000 0.011 0.000 1.060 316 I HN 0.263 nan 8.210 nan 0.000 0.428 317 L N 0.412 121.570 121.223 -0.108 0.000 2.930 317 L HA 0.256 4.598 4.340 0.003 0.000 0.250 317 L C 0.704 177.514 176.870 -0.100 0.000 1.320 317 L CA 0.533 55.295 54.840 -0.130 0.000 1.163 317 L CB -1.746 40.114 42.059 -0.331 0.000 1.542 317 L HN 0.277 nan 8.230 nan 0.000 0.428 318 K N 0.000 120.344 120.400 -0.093 0.000 2.780 318 K HA 0.000 4.322 4.320 0.003 0.000 0.191 318 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 318 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543