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 1o4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKILDLLMS FVKEDEGKLD LASFPLRNTT AGAHLLLKTE NVVASGIEVS DATA SEQUENCE RMFLEKMGLL SKFNVEDGEY LEGTGVIGEI EGNTYKLLVA ERTLLNVLSV DATA SEQUENCE MFSVATTTRR FAEKLKHAKI AATRKILPGL GVLQKIAVVH GGGDXXXXXX DATA SEQUENCE XGCVMIKDNH LKMYGSAERA VQEVRKIIPF TTKIEVEVEN LEDALRAVEA DATA SEQUENCE GADIVMLDNL SPEEVKDISR RIKDINPNVI VEVSGGITEE NVSLYDFETV DATA SEQUENCE DVISSSRLTL QEVFVDLSLE IQR 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 0.946 121.149 120.200 0.004 0.000 2.118 2 E HA -0.102 4.250 4.350 0.003 0.000 0.195 2 E C 1.821 178.416 176.600 -0.008 0.000 0.992 2 E CA 2.074 58.475 56.400 0.003 0.000 0.804 2 E CB -0.693 29.008 29.700 0.001 0.000 0.741 2 E HN 0.278 nan 8.360 nan 0.000 0.458 3 K N 0.307 120.698 120.400 -0.015 0.000 2.103 3 K HA 0.080 4.401 4.320 0.003 0.000 0.204 3 K C 2.067 178.639 176.600 -0.047 0.000 1.052 3 K CA 1.011 57.280 56.287 -0.029 0.000 0.945 3 K CB -0.646 31.839 32.500 -0.026 0.000 0.722 3 K HN 0.352 nan 8.250 nan 0.000 0.443 4 I N 0.501 121.050 120.570 -0.035 0.000 2.315 4 I HA -0.181 3.990 4.170 0.003 0.000 0.248 4 I C 2.216 178.300 176.117 -0.055 0.000 1.117 4 I CA 1.192 62.464 61.300 -0.047 0.000 1.404 4 I CB -0.152 37.836 38.000 -0.021 0.000 1.071 4 I HN 0.162 nan 8.210 nan 0.000 0.419 5 L N -0.046 121.171 121.223 -0.010 0.000 2.072 5 L HA -0.193 4.149 4.340 0.003 0.000 0.205 5 L C 2.148 179.016 176.870 -0.003 0.000 1.079 5 L CA 1.058 55.919 54.840 0.034 0.000 0.752 5 L CB -0.739 41.362 42.059 0.071 0.000 0.906 5 L HN 0.215 nan 8.230 nan 0.000 0.436 6 D N 0.360 120.741 120.400 -0.032 0.000 2.116 6 D HA -0.232 4.409 4.640 0.003 0.000 0.193 6 D C 2.061 178.272 176.300 -0.147 0.000 0.998 6 D CA 1.350 55.314 54.000 -0.060 0.000 0.836 6 D CB -0.290 40.478 40.800 -0.053 0.000 0.951 6 D HN 0.159 nan 8.370 nan 0.000 0.449 7 L N 0.589 121.683 121.223 -0.215 0.000 1.989 7 L HA -0.144 4.198 4.340 0.003 0.000 0.211 7 L C 2.269 178.709 176.870 -0.716 0.000 1.071 7 L CA 1.486 56.062 54.840 -0.439 0.000 0.749 7 L CB -0.537 41.294 42.059 -0.380 0.000 0.890 7 L HN 0.024 nan 8.230 nan 0.000 0.431 8 L N -1.289 119.653 121.223 -0.468 0.000 2.079 8 L HA -0.235 4.107 4.340 0.003 0.000 0.210 8 L C 2.569 179.354 176.870 -0.141 0.000 1.081 8 L CA 1.043 55.648 54.840 -0.392 0.000 0.752 8 L CB -0.614 41.214 42.059 -0.386 0.000 0.896 8 L HN 0.380 nan 8.230 nan 0.000 0.433 9 M N -0.162 119.430 119.600 -0.014 0.000 2.213 9 M HA -0.156 4.326 4.480 0.003 0.000 0.263 9 M C 2.672 178.982 176.300 0.017 0.000 1.062 9 M CA 1.964 57.315 55.300 0.084 0.000 1.105 9 M CB -1.260 31.380 32.600 0.067 0.000 1.385 9 M HN 0.417 nan 8.290 nan 0.000 0.417 10 S N 0.049 115.676 115.700 -0.122 0.000 2.387 10 S HA -0.090 4.381 4.470 0.003 0.000 0.226 10 S C 1.827 176.456 174.600 0.049 0.000 1.026 10 S CA 0.745 58.892 58.200 -0.088 0.000 0.972 10 S CB -0.630 62.464 63.200 -0.177 0.000 0.814 10 S HN 0.297 nan 8.310 nan 0.000 0.477 11 F N 1.964 121.916 119.950 0.003 0.000 2.234 11 F HA 0.128 4.657 4.527 0.002 0.000 0.299 11 F C 2.525 178.339 175.800 0.024 0.000 1.087 11 F CA -0.395 57.599 58.000 -0.010 0.000 1.340 11 F CB -1.204 37.758 39.000 -0.062 0.000 1.031 11 F HN 0.100 nan 8.300 nan 0.000 0.500 12 V N -0.362 119.696 119.914 0.239 0.000 2.323 12 V HA -0.249 3.872 4.120 0.003 0.000 0.244 12 V C 2.444 178.623 176.094 0.142 0.000 1.041 12 V CA 1.608 64.029 62.300 0.201 0.000 1.025 12 V CB -0.572 31.400 31.823 0.249 0.000 0.656 12 V HN 0.097 nan 8.190 nan 0.000 0.451 13 K N 0.373 120.848 120.400 0.124 0.000 2.044 13 K HA -0.238 4.083 4.320 0.003 0.000 0.210 13 K C 2.216 178.869 176.600 0.088 0.000 1.049 13 K CA 1.934 58.278 56.287 0.094 0.000 0.927 13 K CB -0.396 32.147 32.500 0.072 0.000 0.713 13 K HN 0.571 nan 8.250 nan 0.000 0.443 14 E N 0.242 120.505 120.200 0.105 0.000 2.058 14 E HA -0.264 4.087 4.350 0.003 0.000 0.194 14 E C 1.617 178.257 176.600 0.066 0.000 0.997 14 E CA 1.901 58.355 56.400 0.089 0.000 0.801 14 E CB -0.166 29.604 29.700 0.118 0.000 0.746 14 E HN 0.319 nan 8.360 nan 0.000 0.450 15 D N 0.111 120.555 120.400 0.073 0.000 2.144 15 D HA -0.163 4.479 4.640 0.003 0.000 0.200 15 D C 1.923 178.249 176.300 0.043 0.000 0.978 15 D CA 1.213 55.242 54.000 0.048 0.000 0.833 15 D CB -0.046 40.785 40.800 0.052 0.000 0.961 15 D HN 0.253 nan 8.370 nan 0.000 0.470 16 E N -0.888 119.347 120.200 0.059 0.000 2.051 16 E HA -0.093 4.258 4.350 0.003 0.000 0.192 16 E C 1.951 178.586 176.600 0.058 0.000 0.991 16 E CA 1.178 57.616 56.400 0.063 0.000 0.799 16 E CB -0.240 29.518 29.700 0.097 0.000 0.748 16 E HN 0.381 nan 8.360 nan 0.000 0.449 17 G N 1.519 110.349 108.800 0.049 0.000 2.473 17 G HA2 -0.232 3.729 3.960 0.003 0.000 0.212 17 G HA3 -0.232 3.729 3.960 0.003 0.000 0.212 17 G C 1.472 176.405 174.900 0.054 0.000 1.211 17 G CA 0.839 45.971 45.100 0.054 0.000 0.813 17 G HN 0.227 nan 8.290 nan 0.000 0.541 18 K N -0.810 119.611 120.400 0.035 0.000 2.057 18 K HA 0.164 4.485 4.320 0.003 0.000 0.206 18 K C 0.119 176.736 176.600 0.028 0.000 1.050 18 K CA 0.527 56.828 56.287 0.023 0.000 0.935 18 K CB 0.034 32.535 32.500 0.000 0.000 0.715 18 K HN 0.324 nan 8.250 nan 0.000 0.439 19 L N 1.471 122.717 121.223 0.038 0.000 2.592 19 L HA 0.203 4.544 4.340 0.003 0.000 0.258 19 L C -2.289 174.650 176.870 0.114 0.000 0.926 19 L CA -0.498 54.384 54.840 0.070 0.000 0.885 19 L CB 2.315 44.326 42.059 -0.080 0.000 1.380 19 L HN 0.061 nan 8.230 nan 0.000 0.415 20 D N 4.219 124.771 120.400 0.254 0.000 2.422 20 D HA 0.220 4.862 4.640 0.003 0.000 0.227 20 D C 1.043 177.473 176.300 0.218 0.000 1.190 20 D CA 0.107 54.204 54.000 0.163 0.000 0.905 20 D CB 0.535 41.337 40.800 0.003 0.000 1.034 20 D HN 0.614 nan 8.370 nan 0.000 0.507 21 L N 2.864 124.156 121.223 0.117 0.000 2.191 21 L HA -0.119 4.222 4.340 0.003 0.000 0.212 21 L C 2.314 179.277 176.870 0.154 0.000 1.103 21 L CA 1.232 56.139 54.840 0.112 0.000 0.769 21 L CB -0.194 41.891 42.059 0.042 0.000 0.908 21 L HN 0.450 nan 8.230 nan 0.000 0.438 22 A N -1.455 121.433 122.820 0.113 0.000 2.067 22 A HA -0.065 4.257 4.320 0.003 0.000 0.217 22 A C 2.381 180.035 177.584 0.116 0.000 1.156 22 A CA 1.462 53.555 52.037 0.092 0.000 0.683 22 A CB -0.175 18.853 19.000 0.048 0.000 0.808 22 A HN 0.337 nan 8.150 nan 0.000 0.455 23 S N -1.702 114.090 115.700 0.154 0.000 2.503 23 S HA 0.120 4.591 4.470 0.003 0.000 0.215 23 S C 1.355 176.190 174.600 0.392 0.000 1.003 23 S CA -0.030 58.270 58.200 0.168 0.000 0.910 23 S CB -0.421 62.751 63.200 -0.047 0.000 0.790 23 S HN 0.596 nan 8.310 nan 0.000 0.514 24 F N 3.578 123.702 119.950 0.290 0.000 2.091 24 F HA -0.108 4.421 4.527 0.003 0.000 0.299 24 F C -1.235 174.623 175.800 0.096 0.000 1.103 24 F CA 1.375 59.495 58.000 0.200 0.000 1.228 24 F CB -0.780 38.280 39.000 0.099 0.000 0.984 24 F HN 0.186 nan 8.300 nan 0.000 0.477 25 P HA -0.086 nan 4.420 nan 0.000 0.234 25 P C 0.946 178.207 177.300 -0.066 0.000 1.167 25 P CA 1.274 64.339 63.100 -0.058 0.000 0.763 25 P CB -0.103 31.622 31.700 0.040 0.000 0.835 26 L N -0.616 120.603 121.223 -0.008 0.000 2.640 26 L HA 0.205 4.547 4.340 0.003 0.000 0.230 26 L C 2.212 179.078 176.870 -0.007 0.000 1.123 26 L CA -0.097 54.743 54.840 0.000 0.000 0.900 26 L CB -0.371 41.708 42.059 0.033 0.000 1.146 26 L HN -0.027 nan 8.230 nan 0.000 0.484 27 R N -0.467 119.997 120.500 -0.061 0.000 2.357 27 R HA -0.038 4.304 4.340 0.003 0.000 0.202 27 R C 0.156 176.400 176.300 -0.094 0.000 1.047 27 R CA 0.774 56.833 56.100 -0.069 0.000 1.034 27 R CB -0.328 29.816 30.300 -0.260 0.000 0.875 27 R HN 0.296 nan 8.270 nan 0.000 0.473 28 N N 1.397 120.039 118.700 -0.097 0.000 2.389 28 N HA 0.045 4.787 4.740 0.003 0.000 0.260 28 N C -0.614 174.868 175.510 -0.045 0.000 1.191 28 N CA 0.333 53.338 53.050 -0.075 0.000 0.885 28 N CB 1.443 39.877 38.487 -0.089 0.000 1.162 28 N HN 0.389 nan 8.380 nan 0.000 0.512 29 T N -2.446 112.091 114.554 -0.030 0.000 2.887 29 T HA 0.662 5.014 4.350 0.003 0.000 0.292 29 T C 0.169 174.863 174.700 -0.011 0.000 1.087 29 T CA -0.618 61.470 62.100 -0.020 0.000 1.009 29 T CB 2.230 71.087 68.868 -0.018 0.000 1.203 29 T HN 0.051 nan 8.240 nan 0.000 0.518 30 T N -1.905 112.641 114.554 -0.012 0.000 2.926 30 T HA 0.900 5.251 4.350 0.003 0.000 0.289 30 T C -0.546 174.146 174.700 -0.014 0.000 1.054 30 T CA -0.788 61.305 62.100 -0.010 0.000 1.015 30 T CB 1.500 70.361 68.868 -0.012 0.000 1.167 30 T HN 1.586 nan 8.240 nan 0.000 0.526 31 A N -0.282 122.528 122.820 -0.016 0.000 2.605 31 A HA 0.869 5.190 4.320 0.003 0.000 0.294 31 A C -0.354 177.216 177.584 -0.024 0.000 1.062 31 A CA -0.523 51.500 52.037 -0.022 0.000 0.682 31 A CB 1.268 20.254 19.000 -0.023 0.000 1.278 31 A HN 1.467 nan 8.150 nan 0.000 0.410 32 G N -0.535 108.247 108.800 -0.030 0.000 2.481 32 G HA2 0.881 4.843 3.960 0.003 0.000 0.315 32 G HA3 0.881 4.843 3.960 0.003 0.000 0.315 32 G C -0.506 174.371 174.900 -0.038 0.000 1.231 32 G CA 0.028 45.113 45.100 -0.024 0.000 0.968 32 G HN 1.979 nan 8.290 nan 0.000 0.482 33 A N 1.059 123.873 122.820 -0.008 0.000 2.539 33 A HA 0.788 5.110 4.320 0.003 0.000 0.296 33 A C -1.035 176.622 177.584 0.121 0.000 1.073 33 A CA -0.746 51.286 52.037 -0.007 0.000 0.700 33 A CB 1.097 20.088 19.000 -0.016 0.000 1.296 33 A HN 0.816 nan 8.150 nan 0.000 0.405 34 H N 0.422 119.454 119.070 -0.063 0.000 2.458 34 H HA 0.467 5.024 4.556 0.003 0.000 0.330 34 H C -1.018 174.267 175.328 -0.073 0.000 1.111 34 H CA -0.753 55.251 56.048 -0.072 0.000 1.245 34 H CB 1.920 31.649 29.762 -0.055 0.000 1.456 34 H HN 0.473 nan 8.280 nan 0.000 0.488 35 L N 4.916 126.145 121.223 0.009 0.000 2.264 35 L HA 0.288 4.629 4.340 0.003 0.000 0.289 35 L C -1.266 175.589 176.870 -0.025 0.000 1.044 35 L CA -0.122 54.701 54.840 -0.028 0.000 0.807 35 L CB 0.295 42.308 42.059 -0.077 0.000 1.192 35 L HN 0.494 nan 8.230 nan 0.000 0.425 36 L N 5.862 127.070 121.223 -0.025 0.000 2.341 36 L HA 0.460 4.801 4.340 0.003 0.000 0.278 36 L C -0.887 175.946 176.870 -0.062 0.000 1.005 36 L CA -0.908 53.916 54.840 -0.026 0.000 0.818 36 L CB 1.923 43.978 42.059 -0.008 0.000 1.259 36 L HN 0.508 nan 8.230 nan 0.000 0.418 37 L N 3.761 124.950 121.223 -0.058 0.000 2.272 37 L HA 0.324 4.666 4.340 0.003 0.000 0.289 37 L C 0.056 176.898 176.870 -0.047 0.000 1.032 37 L CA 0.225 55.016 54.840 -0.081 0.000 0.810 37 L CB 0.912 42.939 42.059 -0.053 0.000 1.205 37 L HN 0.481 nan 8.230 nan 0.000 0.422 38 K N 3.079 123.448 120.400 -0.052 0.000 2.593 38 K HA 0.360 4.681 4.320 0.003 0.000 0.208 38 K C -0.699 175.896 176.600 -0.009 0.000 1.051 38 K CA -0.077 56.196 56.287 -0.025 0.000 1.111 38 K CB 0.586 33.072 32.500 -0.023 0.000 0.849 38 K HN 0.626 nan 8.250 nan 0.000 0.479 39 T N -0.232 114.317 114.554 -0.008 0.000 2.952 39 T HA 0.145 4.497 4.350 0.003 0.000 0.305 39 T C 0.234 174.955 174.700 0.034 0.000 1.064 39 T CA -0.644 61.473 62.100 0.028 0.000 1.008 39 T CB 2.419 71.312 68.868 0.041 0.000 1.078 39 T HN 0.102 nan 8.240 nan 0.000 0.459 40 E N 1.573 121.803 120.200 0.050 0.000 2.190 40 E HA 0.088 4.440 4.350 0.003 0.000 0.191 40 E C 0.017 176.612 176.600 -0.007 0.000 0.978 40 E CA 0.386 56.800 56.400 0.024 0.000 0.839 40 E CB 0.345 30.065 29.700 0.034 0.000 0.787 40 E HN 0.362 nan 8.360 nan 0.000 0.473 41 N N 0.415 119.132 118.700 0.029 0.000 2.617 41 N HA 0.243 4.984 4.740 0.003 0.000 0.263 41 N C -1.683 173.832 175.510 0.009 0.000 1.074 41 N CA -0.052 52.987 53.050 -0.018 0.000 0.841 41 N CB 2.097 40.663 38.487 0.133 0.000 1.221 41 N HN -0.148 nan 8.380 nan 0.000 0.529 42 V N 1.258 121.035 119.914 -0.230 0.000 3.000 42 V HA 0.346 4.467 4.120 0.003 0.000 0.300 42 V C -1.012 174.989 176.094 -0.156 0.000 1.251 42 V CA -0.836 61.435 62.300 -0.048 0.000 0.972 42 V CB 3.040 34.902 31.823 0.064 0.000 1.065 42 V HN 0.229 nan 8.190 nan 0.000 0.431 43 V N 4.811 124.687 119.914 -0.063 0.000 2.513 43 V HA 0.940 5.061 4.120 0.003 0.000 0.299 43 V C 0.300 176.076 176.094 -0.529 0.000 1.035 43 V CA 0.113 62.321 62.300 -0.154 0.000 0.889 43 V CB 1.671 33.502 31.823 0.012 0.000 0.988 43 V HN 1.315 nan 8.190 nan 0.000 0.440 44 A N 5.342 127.759 122.820 -0.672 0.000 2.331 44 A HA 0.878 5.199 4.320 0.003 0.000 0.283 44 A C 0.176 177.281 177.584 -0.799 0.000 1.142 44 A CA 0.304 51.579 52.037 -1.270 0.000 0.812 44 A CB 0.674 19.289 19.000 -0.642 0.000 1.074 44 A HN 1.803 nan 8.150 nan 0.000 0.497 45 S N 0.219 115.451 115.700 -0.779 0.000 2.588 45 S HA 0.728 5.200 4.470 0.003 0.000 0.269 45 S C 0.314 174.907 174.600 -0.012 0.000 1.157 45 S CA 0.156 58.194 58.200 -0.270 0.000 0.824 45 S CB 1.076 64.311 63.200 0.057 0.000 1.126 45 S HN 2.577 nan 8.310 nan 0.000 0.464 46 G N 0.338 109.158 108.800 0.033 0.000 2.175 46 G HA2 -0.224 3.737 3.960 0.003 0.000 0.244 46 G HA3 -0.224 3.737 3.960 0.003 0.000 0.244 46 G C 0.661 175.537 174.900 -0.040 0.000 0.982 46 G CA 0.199 45.334 45.100 0.058 0.000 0.641 46 G HN 0.715 nan 8.290 nan 0.000 0.527 47 I N 1.286 121.757 120.570 -0.166 0.000 2.113 47 I HA -0.094 4.077 4.170 0.003 0.000 0.238 47 I C 2.463 178.346 176.117 -0.389 0.000 1.070 47 I CA 2.244 63.286 61.300 -0.430 0.000 1.332 47 I CB -1.280 36.443 38.000 -0.462 0.000 1.044 47 I HN 0.527 nan 8.210 nan 0.000 0.402 48 E N 1.093 121.159 120.200 -0.225 0.000 2.085 48 E HA -0.186 4.165 4.350 0.003 0.000 0.194 48 E C 2.332 178.903 176.600 -0.049 0.000 0.994 48 E CA 1.631 57.957 56.400 -0.124 0.000 0.801 48 E CB 0.150 29.816 29.700 -0.057 0.000 0.743 48 E HN 0.240 nan 8.360 nan 0.000 0.453 49 V N 0.655 120.562 119.914 -0.012 0.000 2.295 49 V HA -0.263 3.859 4.120 0.003 0.000 0.246 49 V C 2.448 178.600 176.094 0.096 0.000 1.049 49 V CA 1.999 64.322 62.300 0.040 0.000 1.024 49 V CB -0.523 31.323 31.823 0.037 0.000 0.648 49 V HN 0.262 nan 8.190 nan 0.000 0.447 50 S N -0.692 115.055 115.700 0.078 0.000 2.368 50 S HA -0.236 4.235 4.470 0.003 0.000 0.225 50 S C 2.085 176.850 174.600 0.275 0.000 1.030 50 S CA 1.817 60.155 58.200 0.230 0.000 0.999 50 S CB -0.411 62.918 63.200 0.215 0.000 0.844 50 S HN 0.550 nan 8.310 nan 0.000 0.459 51 R N 0.874 121.438 120.500 0.106 0.000 2.094 51 R HA -0.065 4.276 4.340 0.003 0.000 0.239 51 R C 2.350 178.739 176.300 0.148 0.000 1.137 51 R CA 1.682 57.884 56.100 0.170 0.000 0.943 51 R CB -0.302 30.015 30.300 0.028 0.000 0.850 51 R HN 0.368 nan 8.270 nan 0.000 0.433 52 M N -0.451 119.221 119.600 0.119 0.000 2.175 52 M HA -0.138 4.343 4.480 0.003 0.000 0.264 52 M C 2.086 178.478 176.300 0.153 0.000 1.063 52 M CA 1.487 56.853 55.300 0.110 0.000 1.119 52 M CB -0.241 32.410 32.600 0.085 0.000 1.377 52 M HN 0.256 nan 8.290 nan 0.000 0.415 53 F N 1.141 121.121 119.950 0.050 0.000 2.113 53 F HA -0.196 4.333 4.527 0.003 0.000 0.297 53 F C 1.856 177.695 175.800 0.065 0.000 1.103 53 F CA 1.395 59.428 58.000 0.054 0.000 1.248 53 F CB -0.067 38.971 39.000 0.064 0.000 0.999 53 F HN -0.057 nan 8.300 nan 0.000 0.475 54 L N 0.460 121.603 121.223 -0.133 0.000 2.012 54 L HA -0.243 4.099 4.340 0.003 0.000 0.210 54 L C 2.517 179.292 176.870 -0.158 0.000 1.073 54 L CA 1.938 56.631 54.840 -0.245 0.000 0.748 54 L CB -0.932 41.125 42.059 -0.003 0.000 0.891 54 L HN 0.255 nan 8.230 nan 0.000 0.431 55 E N 0.555 120.732 120.200 -0.040 0.000 2.065 55 E HA -0.338 4.014 4.350 0.003 0.000 0.201 55 E C 2.189 178.761 176.600 -0.047 0.000 1.016 55 E CA 1.947 58.334 56.400 -0.021 0.000 0.818 55 E CB 0.010 29.722 29.700 0.020 0.000 0.749 55 E HN 0.251 nan 8.360 nan 0.000 0.453 56 K N -0.383 119.987 120.400 -0.049 0.000 2.152 56 K HA -0.133 4.189 4.320 0.003 0.000 0.206 56 K C 1.825 178.370 176.600 -0.091 0.000 1.048 56 K CA 1.429 57.691 56.287 -0.041 0.000 0.933 56 K CB 0.077 32.586 32.500 0.015 0.000 0.721 56 K HN 0.146 nan 8.250 nan 0.000 0.447 57 M N -0.652 118.823 119.600 -0.208 0.000 2.562 57 M HA 0.109 4.591 4.480 0.003 0.000 0.257 57 M C 1.108 177.344 176.300 -0.106 0.000 1.099 57 M CA 1.242 56.423 55.300 -0.198 0.000 1.099 57 M CB 0.023 32.402 32.600 -0.369 0.000 1.427 57 M HN 0.499 nan 8.290 nan 0.000 0.489 58 G N 1.379 110.130 108.800 -0.083 0.000 2.131 58 G HA2 -0.199 3.763 3.960 0.003 0.000 0.223 58 G HA3 -0.199 3.763 3.960 0.003 0.000 0.223 58 G C -0.101 174.774 174.900 -0.042 0.000 0.990 58 G CA -0.274 44.799 45.100 -0.044 0.000 0.671 58 G HN 0.410 nan 8.290 nan 0.000 0.521 59 L N 0.084 121.271 121.223 -0.061 0.000 2.325 59 L HA 0.729 5.071 4.340 0.003 0.000 0.278 59 L C 0.542 177.394 176.870 -0.029 0.000 1.023 59 L CA -1.328 53.483 54.840 -0.048 0.000 0.811 59 L CB 1.414 43.431 42.059 -0.070 0.000 1.249 59 L HN -0.027 nan 8.230 nan 0.000 0.431 60 L N 1.920 123.131 121.223 -0.021 0.000 2.421 60 L HA 0.597 4.939 4.340 0.003 0.000 0.263 60 L C 0.384 177.243 176.870 -0.018 0.000 1.122 60 L CA 0.424 55.258 54.840 -0.010 0.000 0.804 60 L CB 1.538 43.591 42.059 -0.010 0.000 1.150 60 L HN 0.789 nan 8.230 nan 0.000 0.457 61 S N 0.806 116.503 115.700 -0.006 0.000 2.588 61 S HA 0.798 5.269 4.470 0.003 0.000 0.269 61 S C -1.201 173.378 174.600 -0.036 0.000 1.157 61 S CA -0.946 57.226 58.200 -0.047 0.000 0.824 61 S CB 2.028 65.232 63.200 0.006 0.000 1.126 61 S HN 0.686 nan 8.310 nan 0.000 0.464 62 K N 0.646 120.947 120.400 -0.165 0.000 2.542 62 K HA 0.647 4.969 4.320 0.003 0.000 0.259 62 K C -2.265 174.182 176.600 -0.255 0.000 0.932 62 K CA -0.710 55.528 56.287 -0.083 0.000 0.820 62 K CB 1.491 33.941 32.500 -0.083 0.000 1.345 62 K HN 0.631 nan 8.250 nan 0.000 0.432 63 F N 2.248 122.198 119.950 -0.001 0.000 2.556 63 F HA 0.333 4.862 4.527 0.003 0.000 0.314 63 F C 0.620 176.415 175.800 -0.007 0.000 1.106 63 F CA -0.803 57.198 58.000 0.001 0.000 0.911 63 F CB 2.125 41.134 39.000 0.015 0.000 1.190 63 F HN 0.597 nan 8.300 nan 0.000 0.448 64 N N 1.959 120.752 118.700 0.154 0.000 2.380 64 N HA 0.301 5.043 4.740 0.003 0.000 0.255 64 N C -1.066 174.498 175.510 0.090 0.000 1.158 64 N CA 0.150 53.250 53.050 0.083 0.000 0.878 64 N CB 1.601 40.098 38.487 0.017 0.000 1.138 64 N HN 0.303 nan 8.380 nan 0.000 0.509 65 V N 0.288 120.280 119.914 0.129 0.000 3.204 65 V HA 0.301 4.423 4.120 0.003 0.000 0.298 65 V C -1.598 174.508 176.094 0.021 0.000 1.328 65 V CA -0.713 61.633 62.300 0.076 0.000 1.035 65 V CB 3.138 35.028 31.823 0.112 0.000 1.095 65 V HN 0.259 nan 8.190 nan 0.000 0.442 66 E N 1.344 121.517 120.200 -0.046 0.000 2.299 66 E HA 0.453 4.805 4.350 0.003 0.000 0.265 66 E C -1.665 174.811 176.600 -0.206 0.000 0.911 66 E CA -1.028 55.302 56.400 -0.116 0.000 0.789 66 E CB 1.468 31.112 29.700 -0.094 0.000 1.246 66 E HN 0.586 nan 8.360 nan 0.000 0.427 67 D N 0.815 121.031 120.400 -0.306 0.000 2.487 67 D HA 0.148 4.790 4.640 0.003 0.000 0.243 67 D C 1.042 177.107 176.300 -0.391 0.000 1.154 67 D CA 1.601 55.283 54.000 -0.530 0.000 0.876 67 D CB 1.010 41.287 40.800 -0.872 0.000 1.161 67 D HN 0.814 nan 8.370 nan 0.000 0.478 68 G N 2.719 111.323 108.800 -0.328 0.000 2.259 68 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 68 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 68 G C 0.392 175.245 174.900 -0.077 0.000 1.001 68 G CA -0.156 44.862 45.100 -0.136 0.000 0.627 68 G HN 0.546 nan 8.290 nan 0.000 0.501 69 E N 0.221 120.358 120.200 -0.106 0.000 2.338 69 E HA 0.462 4.814 4.350 0.003 0.000 0.272 69 E C -0.639 175.962 176.600 0.001 0.000 1.029 69 E CA -0.874 55.505 56.400 -0.035 0.000 0.872 69 E CB 0.478 30.150 29.700 -0.047 0.000 1.015 69 E HN 0.274 nan 8.360 nan 0.000 0.417 70 Y N 4.626 124.900 120.300 -0.044 0.000 2.319 70 Y HA 0.310 4.861 4.550 0.003 0.000 0.328 70 Y C -0.912 174.987 175.900 -0.001 0.000 1.133 70 Y CA -0.279 57.808 58.100 -0.021 0.000 1.265 70 Y CB 0.466 38.924 38.460 -0.003 0.000 1.218 70 Y HN 0.380 nan 8.280 nan 0.000 0.508 71 L N 6.715 127.543 121.223 -0.659 0.000 2.404 71 L HA 0.416 4.758 4.340 0.003 0.000 0.272 71 L C -0.828 175.750 176.870 -0.486 0.000 0.980 71 L CA -0.699 53.908 54.840 -0.389 0.000 0.836 71 L CB 1.746 43.709 42.059 -0.160 0.000 1.238 71 L HN 0.584 nan 8.230 nan 0.000 0.408 72 E N 2.502 122.545 120.200 -0.263 0.000 2.249 72 E HA 0.606 4.957 4.350 0.003 0.000 0.280 72 E C 0.208 176.774 176.600 -0.057 0.000 1.016 72 E CA -0.567 55.763 56.400 -0.117 0.000 0.830 72 E CB 1.852 31.563 29.700 0.019 0.000 1.081 72 E HN 0.763 nan 8.360 nan 0.000 0.395 73 G N 2.262 111.043 108.800 -0.030 0.000 2.850 73 G HA2 -0.211 3.750 3.960 0.003 0.000 0.686 73 G HA3 -0.211 3.750 3.960 0.003 0.000 0.686 73 G C 0.167 175.061 174.900 -0.010 0.000 1.164 73 G CA -0.341 44.754 45.100 -0.009 0.000 0.826 73 G HN 0.618 nan 8.290 nan 0.000 0.586 74 T N 0.186 114.739 114.554 -0.002 0.000 2.698 74 T HA 0.883 5.234 4.350 0.003 0.000 0.295 74 T C 1.216 175.914 174.700 -0.003 0.000 1.007 74 T CA 0.683 62.781 62.100 -0.002 0.000 0.980 74 T CB 1.843 70.711 68.868 -0.000 0.000 1.036 74 T HN 2.738 nan 8.240 nan 0.000 0.526 75 G N -1.221 107.576 108.800 -0.005 0.000 2.369 75 G HA2 0.334 4.295 3.960 0.003 0.000 0.293 75 G HA3 0.334 4.295 3.960 0.003 0.000 0.293 75 G C -1.316 173.574 174.900 -0.017 0.000 1.301 75 G CA -0.567 44.528 45.100 -0.008 0.000 0.913 75 G HN 0.940 nan 8.290 nan 0.000 0.540 76 V N 1.328 121.220 119.914 -0.037 0.000 2.427 76 V HA 0.345 4.467 4.120 0.003 0.000 0.268 76 V C 1.616 177.673 176.094 -0.061 0.000 1.046 76 V CA 0.519 62.773 62.300 -0.077 0.000 0.970 76 V CB 0.720 32.432 31.823 -0.185 0.000 1.001 76 V HN 0.854 nan 8.190 nan 0.000 0.476 77 I N 1.884 122.435 120.570 -0.032 0.000 3.956 77 I HA 0.720 4.892 4.170 0.003 0.000 0.333 77 I C 0.717 176.842 176.117 0.012 0.000 1.302 77 I CA 0.154 61.476 61.300 0.037 0.000 1.122 77 I CB 0.352 38.426 38.000 0.123 0.000 1.013 77 I HN 0.635 nan 8.210 nan 0.000 0.405 78 G N 0.675 109.387 108.800 -0.147 0.000 2.328 78 G HA2 0.433 4.395 3.960 0.003 0.000 0.295 78 G HA3 0.433 4.395 3.960 0.003 0.000 0.295 78 G C -1.992 172.706 174.900 -0.337 0.000 1.413 78 G CA -0.680 44.204 45.100 -0.360 0.000 0.817 78 G HN 0.207 nan 8.290 nan 0.000 0.546 79 E N -0.813 119.165 120.200 -0.370 0.000 2.331 79 E HA 0.645 4.997 4.350 0.003 0.000 0.275 79 E C -1.066 175.419 176.600 -0.193 0.000 0.895 79 E CA -0.701 55.584 56.400 -0.192 0.000 0.753 79 E CB 2.940 32.563 29.700 -0.129 0.000 1.216 79 E HN 0.444 nan 8.360 nan 0.000 0.434 80 I N 1.768 122.282 120.570 -0.094 0.000 2.686 80 I HA 0.408 4.580 4.170 0.003 0.000 0.295 80 I C -0.853 175.240 176.117 -0.039 0.000 1.114 80 I CA -0.799 60.453 61.300 -0.081 0.000 1.038 80 I CB 2.313 40.269 38.000 -0.073 0.000 1.238 80 I HN 0.580 nan 8.210 nan 0.000 0.420 81 E N 3.995 124.174 120.200 -0.035 0.000 2.407 81 E HA 0.883 5.235 4.350 0.003 0.000 0.279 81 E C -0.723 175.863 176.600 -0.022 0.000 1.012 81 E CA -0.534 55.852 56.400 -0.024 0.000 0.800 81 E CB 2.245 31.934 29.700 -0.017 0.000 1.276 81 E HN 0.910 nan 8.360 nan 0.000 0.452 82 G N 1.406 110.196 108.800 -0.018 0.000 2.339 82 G HA2 0.037 3.998 3.960 0.003 0.000 0.275 82 G HA3 0.037 3.998 3.960 0.003 0.000 0.275 82 G C -1.282 173.614 174.900 -0.007 0.000 1.323 82 G CA -0.551 44.541 45.100 -0.014 0.000 0.927 82 G HN 0.784 nan 8.290 nan 0.000 0.486 83 N N 0.188 118.889 118.700 0.001 0.000 2.359 83 N HA 0.022 4.763 4.740 0.003 0.000 0.261 83 N C 1.516 177.043 175.510 0.028 0.000 1.267 83 N CA 1.120 54.180 53.050 0.017 0.000 0.864 83 N CB 0.737 39.242 38.487 0.031 0.000 1.063 83 N HN 0.479 nan 8.380 nan 0.000 0.474 84 T N 3.796 118.368 114.554 0.030 0.000 2.788 84 T HA -0.189 4.162 4.350 0.003 0.000 0.268 84 T C 1.417 176.146 174.700 0.048 0.000 1.044 84 T CA 1.146 63.261 62.100 0.025 0.000 1.139 84 T CB -0.411 68.468 68.868 0.018 0.000 0.867 84 T HN 0.682 nan 8.240 nan 0.000 0.454 85 Y N 1.791 122.083 120.300 -0.013 0.000 2.145 85 Y HA -0.143 4.408 4.550 0.003 0.000 0.286 85 Y C 2.314 178.223 175.900 0.015 0.000 1.145 85 Y CA 1.448 59.555 58.100 0.010 0.000 1.148 85 Y CB -0.076 38.395 38.460 0.018 0.000 0.981 85 Y HN 0.049 nan 8.280 nan 0.000 0.507 86 K N -0.357 120.120 120.400 0.128 0.000 2.057 86 K HA -0.159 4.162 4.320 0.003 0.000 0.206 86 K C 1.935 178.510 176.600 -0.041 0.000 1.050 86 K CA 1.379 57.697 56.287 0.051 0.000 0.935 86 K CB -0.430 32.105 32.500 0.058 0.000 0.715 86 K HN 0.291 nan 8.250 nan 0.000 0.439 87 L N 1.157 122.359 121.223 -0.035 0.000 2.017 87 L HA -0.162 4.180 4.340 0.003 0.000 0.208 87 L C 1.775 178.610 176.870 -0.058 0.000 1.073 87 L CA 1.652 56.466 54.840 -0.043 0.000 0.745 87 L CB -0.258 41.782 42.059 -0.031 0.000 0.894 87 L HN 0.139 nan 8.230 nan 0.000 0.432 88 L N -1.804 119.363 121.223 -0.094 0.000 2.141 88 L HA -0.150 4.192 4.340 0.003 0.000 0.209 88 L C 2.323 179.115 176.870 -0.129 0.000 1.094 88 L CA 0.551 55.328 54.840 -0.106 0.000 0.763 88 L CB -0.448 41.536 42.059 -0.124 0.000 0.908 88 L HN 0.107 nan 8.230 nan 0.000 0.437 89 V N -0.260 119.531 119.914 -0.206 0.000 2.719 89 V HA -0.125 3.997 4.120 0.003 0.000 0.252 89 V C 2.564 178.653 176.094 -0.008 0.000 1.065 89 V CA 1.425 63.628 62.300 -0.162 0.000 1.086 89 V CB -0.264 31.390 31.823 -0.282 0.000 0.700 89 V HN 0.436 nan 8.190 nan 0.000 0.467 90 A N -0.519 122.307 122.820 0.010 0.000 2.014 90 A HA -0.187 4.134 4.320 0.003 0.000 0.218 90 A C 2.178 179.863 177.584 0.168 0.000 1.163 90 A CA 1.495 53.606 52.037 0.124 0.000 0.652 90 A CB -0.357 18.640 19.000 -0.005 0.000 0.808 90 A HN 0.603 nan 8.150 nan 0.000 0.449 91 E N 0.024 120.266 120.200 0.070 0.000 2.048 91 E HA -0.291 4.060 4.350 0.003 0.000 0.202 91 E C 2.274 178.910 176.600 0.060 0.000 1.021 91 E CA 1.698 58.130 56.400 0.055 0.000 0.825 91 E CB -0.191 29.514 29.700 0.008 0.000 0.756 91 E HN 0.595 nan 8.360 nan 0.000 0.454 92 R N -0.503 120.021 120.500 0.041 0.000 2.092 92 R HA -0.090 4.251 4.340 0.003 0.000 0.231 92 R C 2.326 178.635 176.300 0.016 0.000 1.119 92 R CA 1.729 57.838 56.100 0.015 0.000 0.970 92 R CB -0.200 30.100 30.300 -0.000 0.000 0.864 92 R HN 0.193 nan 8.270 nan 0.000 0.440 93 T N 1.759 116.351 114.554 0.063 0.000 2.674 93 T HA -0.171 4.181 4.350 0.003 0.000 0.265 93 T C 1.695 176.393 174.700 -0.004 0.000 1.039 93 T CA 1.390 63.508 62.100 0.029 0.000 1.150 93 T CB -0.304 68.622 68.868 0.098 0.000 0.864 93 T HN 0.157 nan 8.240 nan 0.000 0.427 94 L N 1.041 122.342 121.223 0.130 0.000 1.997 94 L HA -0.119 4.223 4.340 0.003 0.000 0.216 94 L C 2.141 179.043 176.870 0.053 0.000 1.074 94 L CA 1.830 56.766 54.840 0.160 0.000 0.763 94 L CB -0.643 41.576 42.059 0.267 0.000 0.890 94 L HN 0.286 nan 8.230 nan 0.000 0.434 95 L N -0.757 120.478 121.223 0.020 0.000 2.217 95 L HA -0.105 4.236 4.340 0.003 0.000 0.211 95 L C 2.279 179.110 176.870 -0.065 0.000 1.107 95 L CA 0.499 55.319 54.840 -0.033 0.000 0.783 95 L CB -0.787 41.249 42.059 -0.040 0.000 0.919 95 L HN 0.375 nan 8.230 nan 0.000 0.442 96 N N 0.166 118.825 118.700 -0.069 0.000 2.062 96 N HA -0.132 4.610 4.740 0.003 0.000 0.191 96 N C 1.988 177.448 175.510 -0.084 0.000 1.042 96 N CA 1.293 54.283 53.050 -0.100 0.000 0.845 96 N CB -0.496 37.898 38.487 -0.155 0.000 1.024 96 N HN 0.043 nan 8.380 nan 0.000 0.424 97 V N 2.576 122.448 119.914 -0.071 0.000 2.222 97 V HA -0.268 3.854 4.120 0.003 0.000 0.252 97 V C 2.534 178.639 176.094 0.017 0.000 1.060 97 V CA 1.671 63.955 62.300 -0.027 0.000 1.027 97 V CB -0.789 31.010 31.823 -0.041 0.000 0.644 97 V HN 0.262 nan 8.190 nan 0.000 0.448 98 L N 0.544 121.778 121.223 0.019 0.000 2.083 98 L HA -0.161 4.180 4.340 0.003 0.000 0.209 98 L C 2.736 179.586 176.870 -0.034 0.000 1.083 98 L CA 1.917 56.786 54.840 0.048 0.000 0.752 98 L CB -0.750 41.276 42.059 -0.055 0.000 0.899 98 L HN 0.620 nan 8.230 nan 0.000 0.433 99 S N -0.663 114.965 115.700 -0.120 0.000 2.357 99 S HA -0.123 4.348 4.470 0.003 0.000 0.221 99 S C 1.962 176.516 174.600 -0.077 0.000 1.031 99 S CA 1.004 59.108 58.200 -0.160 0.000 0.982 99 S CB -0.735 62.371 63.200 -0.157 0.000 0.853 99 S HN 0.127 nan 8.310 nan 0.000 0.458 100 V N 2.617 122.504 119.914 -0.045 0.000 2.252 100 V HA -0.239 3.883 4.120 0.003 0.000 0.249 100 V C 2.781 178.890 176.094 0.024 0.000 1.056 100 V CA 2.536 64.823 62.300 -0.021 0.000 1.022 100 V CB -0.789 31.017 31.823 -0.027 0.000 0.641 100 V HN 0.535 nan 8.190 nan 0.000 0.445 101 M N -1.788 117.858 119.600 0.077 0.000 2.099 101 M HA -0.119 4.362 4.480 0.003 0.000 0.262 101 M C 2.252 178.626 176.300 0.123 0.000 1.067 101 M CA 1.925 57.286 55.300 0.102 0.000 1.124 101 M CB -0.594 32.081 32.600 0.125 0.000 1.353 101 M HN 0.274 nan 8.290 nan 0.000 0.410 102 F N 1.108 121.014 119.950 -0.072 0.000 2.091 102 F HA -0.235 4.293 4.527 0.003 0.000 0.299 102 F C 2.799 178.507 175.800 -0.154 0.000 1.103 102 F CA 1.755 59.694 58.000 -0.102 0.000 1.228 102 F CB -0.946 37.966 39.000 -0.146 0.000 0.984 102 F HN 0.118 nan 8.300 nan 0.000 0.477 103 S N -0.368 115.300 115.700 -0.054 0.000 2.356 103 S HA -0.157 4.315 4.470 0.003 0.000 0.223 103 S C 2.298 176.933 174.600 0.059 0.000 1.032 103 S CA 1.401 59.446 58.200 -0.258 0.000 1.005 103 S CB -0.670 62.359 63.200 -0.285 0.000 0.867 103 S HN 0.156 nan 8.310 nan 0.000 0.449 104 V N 1.683 121.628 119.914 0.052 0.000 2.515 104 V HA -0.106 4.016 4.120 0.003 0.000 0.250 104 V C 2.516 178.642 176.094 0.053 0.000 1.058 104 V CA 1.526 63.860 62.300 0.056 0.000 1.064 104 V CB -1.043 30.791 31.823 0.019 0.000 0.675 104 V HN 0.533 nan 8.190 nan 0.000 0.461 105 A N -0.486 122.360 122.820 0.043 0.000 1.930 105 A HA -0.139 4.183 4.320 0.003 0.000 0.215 105 A C 2.389 180.023 177.584 0.083 0.000 1.176 105 A CA 2.052 54.113 52.037 0.039 0.000 0.632 105 A CB -0.761 18.235 19.000 -0.006 0.000 0.819 105 A HN 0.462 nan 8.150 nan 0.000 0.445 106 T N -0.035 114.588 114.554 0.115 0.000 2.708 106 T HA -0.121 4.230 4.350 0.003 0.000 0.266 106 T C 2.044 176.904 174.700 0.267 0.000 1.037 106 T CA 2.040 64.264 62.100 0.207 0.000 1.146 106 T CB -0.527 68.499 68.868 0.264 0.000 0.865 106 T HN 0.531 nan 8.240 nan 0.000 0.435 107 T N 1.766 116.499 114.554 0.299 0.000 2.708 107 T HA -0.121 4.231 4.350 0.003 0.000 0.266 107 T C 2.291 177.146 174.700 0.258 0.000 1.037 107 T CA 1.668 63.948 62.100 0.300 0.000 1.146 107 T CB -0.797 68.224 68.868 0.255 0.000 0.865 107 T HN 0.383 nan 8.240 nan 0.000 0.435 108 T N 1.492 116.117 114.554 0.118 0.000 2.653 108 T HA -0.189 4.163 4.350 0.003 0.000 0.268 108 T C 2.043 176.833 174.700 0.150 0.000 1.035 108 T CA 1.667 63.811 62.100 0.072 0.000 1.154 108 T CB -0.241 68.638 68.868 0.018 0.000 0.862 108 T HN 0.338 nan 8.240 nan 0.000 0.441 109 R N 0.625 121.212 120.500 0.144 0.000 2.096 109 R HA -0.003 4.339 4.340 0.003 0.000 0.235 109 R C 2.616 178.996 176.300 0.132 0.000 1.127 109 R CA 1.151 57.323 56.100 0.120 0.000 0.968 109 R CB -0.036 30.330 30.300 0.111 0.000 0.861 109 R HN 0.327 nan 8.270 nan 0.000 0.440 110 R N -0.623 119.987 120.500 0.183 0.000 2.080 110 R HA -0.151 4.191 4.340 0.003 0.000 0.236 110 R C 2.243 178.612 176.300 0.115 0.000 1.137 110 R CA 1.973 58.155 56.100 0.137 0.000 0.943 110 R CB -0.555 29.840 30.300 0.159 0.000 0.846 110 R HN 0.236 nan 8.270 nan 0.000 0.431 111 F N 0.870 120.835 119.950 0.024 0.000 2.095 111 F HA -0.262 4.267 4.527 0.003 0.000 0.298 111 F C 2.746 178.550 175.800 0.006 0.000 1.104 111 F CA 1.336 59.345 58.000 0.014 0.000 1.232 111 F CB -0.447 38.563 39.000 0.016 0.000 0.987 111 F HN 0.120 nan 8.300 nan 0.000 0.475 112 A N -0.150 122.787 122.820 0.194 0.000 1.908 112 A HA -0.219 4.103 4.320 0.003 0.000 0.218 112 A C 1.924 179.536 177.584 0.045 0.000 1.181 112 A CA 1.875 53.970 52.037 0.096 0.000 0.627 112 A CB -0.732 18.309 19.000 0.067 0.000 0.818 112 A HN 0.472 nan 8.150 nan 0.000 0.445 113 E N -0.621 119.596 120.200 0.028 0.000 2.511 113 E HA -0.032 4.320 4.350 0.003 0.000 0.196 113 E C 1.271 177.859 176.600 -0.021 0.000 1.066 113 E CA 0.300 56.696 56.400 -0.008 0.000 0.871 113 E CB 0.014 29.698 29.700 -0.028 0.000 0.863 113 E HN 0.575 nan 8.360 nan 0.000 0.520 114 K N 0.229 120.615 120.400 -0.024 0.000 2.379 114 K HA 0.140 4.462 4.320 0.003 0.000 0.194 114 K C 0.498 177.082 176.600 -0.028 0.000 1.031 114 K CA 0.194 56.453 56.287 -0.046 0.000 1.037 114 K CB 0.481 32.923 32.500 -0.097 0.000 0.824 114 K HN 0.023 nan 8.250 nan 0.000 0.516 115 L N -0.232 120.990 121.223 -0.001 0.000 2.331 115 L HA 0.311 4.652 4.340 0.003 0.000 0.275 115 L C 1.053 177.930 176.870 0.013 0.000 1.022 115 L CA -0.344 54.503 54.840 0.011 0.000 0.812 115 L CB 1.564 43.645 42.059 0.037 0.000 1.257 115 L HN -0.133 nan 8.230 nan 0.000 0.435 116 K N -0.019 120.397 120.400 0.027 0.000 2.403 116 K HA 0.047 4.368 4.320 0.003 0.000 0.199 116 K C 1.522 178.160 176.600 0.064 0.000 1.199 116 K CA 0.347 56.654 56.287 0.034 0.000 0.924 116 K CB -0.184 32.335 32.500 0.032 0.000 1.137 116 K HN 0.817 nan 8.250 nan 0.000 0.510 117 H N -0.095 118.978 119.070 0.005 0.000 2.368 117 H HA 0.473 5.031 4.556 0.002 0.000 0.311 117 H C 1.009 176.351 175.328 0.024 0.000 1.042 117 H CA 0.900 56.959 56.048 0.018 0.000 1.377 117 H CB 0.290 30.070 29.762 0.029 0.000 1.473 117 H HN 0.425 nan 8.280 nan 0.000 0.593 118 A N 2.200 125.111 122.820 0.151 0.000 2.366 118 A HA 0.315 4.637 4.320 0.003 0.000 0.249 118 A C -0.114 177.480 177.584 0.017 0.000 1.084 118 A CA -0.223 51.870 52.037 0.094 0.000 0.794 118 A CB 0.405 19.492 19.000 0.145 0.000 1.034 118 A HN 0.322 nan 8.150 nan 0.000 0.491 119 K N 0.604 121.007 120.400 0.005 0.000 2.164 119 K HA 0.472 4.793 4.320 0.003 0.000 0.258 119 K C -0.764 175.849 176.600 0.021 0.000 0.951 119 K CA -0.715 55.573 56.287 0.002 0.000 0.844 119 K CB 1.907 34.394 32.500 -0.020 0.000 1.099 119 K HN 0.564 nan 8.250 nan 0.000 0.435 120 I N 1.445 122.033 120.570 0.030 0.000 2.662 120 I HA 0.383 4.555 4.170 0.003 0.000 0.291 120 I C -0.542 175.567 176.117 -0.012 0.000 1.046 120 I CA 0.203 61.520 61.300 0.028 0.000 1.361 120 I CB 0.978 39.016 38.000 0.064 0.000 1.429 120 I HN 0.762 nan 8.210 nan 0.000 0.558 121 A N 5.439 128.235 122.820 -0.039 0.000 2.612 121 A HA 0.875 5.197 4.320 0.003 0.000 0.293 121 A C -1.145 176.392 177.584 -0.079 0.000 1.075 121 A CA -0.279 51.727 52.037 -0.051 0.000 0.680 121 A CB 0.668 19.647 19.000 -0.035 0.000 1.279 121 A HN 1.057 nan 8.150 nan 0.000 0.411 122 A N 0.346 123.122 122.820 -0.074 0.000 2.287 122 A HA 0.774 5.095 4.320 0.003 0.000 0.273 122 A C 0.851 178.399 177.584 -0.060 0.000 1.091 122 A CA 0.464 52.453 52.037 -0.080 0.000 0.817 122 A CB -0.002 18.957 19.000 -0.069 0.000 1.069 122 A HN 2.057 nan 8.150 nan 0.000 0.492 123 T N -1.407 113.113 114.554 -0.056 0.000 2.888 123 T HA 0.475 4.827 4.350 0.003 0.000 0.283 123 T C 0.629 175.312 174.700 -0.029 0.000 1.013 123 T CA -0.397 61.679 62.100 -0.039 0.000 0.938 123 T CB 0.543 69.389 68.868 -0.037 0.000 1.298 123 T HN 0.500 nan 8.240 nan 0.000 0.580 124 R N -0.551 119.939 120.500 -0.017 0.000 2.300 124 R HA 0.273 4.615 4.340 0.003 0.000 0.199 124 R C 0.659 176.955 176.300 -0.006 0.000 0.920 124 R CA 0.168 56.263 56.100 -0.009 0.000 1.046 124 R CB -0.288 30.012 30.300 0.001 0.000 0.984 124 R HN 0.511 nan 8.270 nan 0.000 0.493 125 K N 2.375 122.769 120.400 -0.010 0.000 2.081 125 K HA 0.112 4.433 4.320 0.003 0.000 0.230 125 K C -0.156 176.437 176.600 -0.012 0.000 1.199 125 K CA 0.124 56.406 56.287 -0.008 0.000 1.130 125 K CB -0.410 32.085 32.500 -0.009 0.000 1.386 125 K HN 0.272 nan 8.250 nan 0.000 0.280 126 I N -2.408 118.158 120.570 -0.008 0.000 2.863 126 I HA 0.456 4.628 4.170 0.003 0.000 0.311 126 I C 0.300 176.416 176.117 -0.002 0.000 1.026 126 I CA -1.424 59.871 61.300 -0.008 0.000 1.077 126 I CB 0.916 38.911 38.000 -0.007 0.000 1.262 126 I HN -0.001 nan 8.210 nan 0.000 0.461 127 L N 3.030 124.251 121.223 -0.003 0.000 2.513 127 L HA 0.463 4.804 4.340 0.003 0.000 0.272 127 L C -2.192 174.684 176.870 0.010 0.000 1.187 127 L CA -1.426 53.413 54.840 -0.001 0.000 0.895 127 L CB -1.238 40.815 42.059 -0.011 0.000 1.147 127 L HN 0.567 nan 8.230 nan 0.000 0.483 128 P HA 0.371 nan 4.420 nan 0.000 0.271 128 P C 1.003 178.335 177.300 0.054 0.000 1.216 128 P CA 1.266 64.383 63.100 0.028 0.000 0.776 128 P CB 1.300 33.014 31.700 0.024 0.000 0.881 129 G N 2.860 111.702 108.800 0.070 0.000 2.284 129 G HA2 -0.305 3.657 3.960 0.003 0.000 0.247 129 G HA3 -0.305 3.657 3.960 0.003 0.000 0.247 129 G C 0.275 175.282 174.900 0.178 0.000 1.012 129 G CA 0.445 45.621 45.100 0.127 0.000 0.618 129 G HN 0.608 nan 8.290 nan 0.000 0.521 130 L N -1.038 120.259 121.223 0.122 0.000 3.014 130 L HA 0.786 5.128 4.340 0.003 0.000 0.263 130 L C 1.862 178.762 176.870 0.050 0.000 1.207 130 L CA 0.944 55.853 54.840 0.115 0.000 1.017 130 L CB -0.197 41.903 42.059 0.069 0.000 1.360 130 L HN 0.227 nan 8.230 nan 0.000 0.560 131 G N 0.791 109.612 108.800 0.035 0.000 2.421 131 G HA2 -0.160 3.801 3.960 0.003 0.000 0.216 131 G HA3 -0.160 3.801 3.960 0.003 0.000 0.216 131 G C 1.287 176.188 174.900 0.002 0.000 1.171 131 G CA 1.336 46.443 45.100 0.011 0.000 0.775 131 G HN 0.233 nan 8.290 nan 0.000 0.543 132 V N 1.163 121.080 119.914 0.006 0.000 2.317 132 V HA -0.238 3.884 4.120 0.003 0.000 0.251 132 V C 2.887 178.974 176.094 -0.013 0.000 1.065 132 V CA 1.830 64.126 62.300 -0.008 0.000 1.049 132 V CB -0.562 31.257 31.823 -0.007 0.000 0.651 132 V HN 0.359 nan 8.190 nan 0.000 0.450 133 L N -0.895 120.333 121.223 0.008 0.000 2.095 133 L HA -0.132 4.210 4.340 0.003 0.000 0.204 133 L C 2.687 179.553 176.870 -0.007 0.000 1.080 133 L CA 1.337 56.183 54.840 0.009 0.000 0.759 133 L CB -0.651 41.431 42.059 0.039 0.000 0.914 133 L HN 0.295 nan 8.230 nan 0.000 0.439 134 Q N 0.119 119.915 119.800 -0.006 0.000 2.124 134 Q HA -0.173 4.168 4.340 0.003 0.000 0.202 134 Q C 2.160 178.134 176.000 -0.042 0.000 0.977 134 Q CA 1.082 56.874 55.803 -0.017 0.000 0.850 134 Q CB -0.008 28.722 28.738 -0.015 0.000 0.901 134 Q HN 0.377 nan 8.270 nan 0.000 0.429 135 K N 0.569 120.940 120.400 -0.049 0.000 2.097 135 K HA -0.073 4.249 4.320 0.003 0.000 0.205 135 K C 2.001 178.535 176.600 -0.110 0.000 1.050 135 K CA 0.856 57.102 56.287 -0.068 0.000 0.938 135 K CB -0.092 32.374 32.500 -0.057 0.000 0.718 135 K HN 0.276 nan 8.250 nan 0.000 0.442 136 I N 1.081 121.573 120.570 -0.129 0.000 2.315 136 I HA -0.227 3.945 4.170 0.003 0.000 0.248 136 I C 2.490 178.408 176.117 -0.332 0.000 1.117 136 I CA 0.892 62.039 61.300 -0.255 0.000 1.404 136 I CB -0.362 37.521 38.000 -0.195 0.000 1.071 136 I HN 0.036 nan 8.210 nan 0.000 0.419 137 A N 0.569 123.313 122.820 -0.126 0.000 1.883 137 A HA -0.166 4.156 4.320 0.003 0.000 0.217 137 A C 2.452 180.006 177.584 -0.050 0.000 1.186 137 A CA 1.818 53.835 52.037 -0.033 0.000 0.624 137 A CB -1.021 17.985 19.000 0.010 0.000 0.822 137 A HN 0.220 nan 8.150 nan 0.000 0.444 138 V N -0.279 119.592 119.914 -0.073 0.000 2.252 138 V HA -0.292 3.829 4.120 0.003 0.000 0.249 138 V C 2.590 178.644 176.094 -0.066 0.000 1.056 138 V CA 2.200 64.463 62.300 -0.062 0.000 1.022 138 V CB -0.964 30.816 31.823 -0.071 0.000 0.641 138 V HN 0.387 nan 8.190 nan 0.000 0.445 139 V N -0.426 119.412 119.914 -0.126 0.000 2.252 139 V HA -0.309 3.812 4.120 0.003 0.000 0.249 139 V C 2.444 178.507 176.094 -0.051 0.000 1.056 139 V CA 2.324 64.550 62.300 -0.123 0.000 1.022 139 V CB -0.966 30.733 31.823 -0.205 0.000 0.641 139 V HN 0.612 nan 8.190 nan 0.000 0.445 140 H N 0.442 119.488 119.070 -0.040 0.000 2.387 140 H HA -0.087 4.471 4.556 0.003 0.000 0.299 140 H C 2.394 177.698 175.328 -0.041 0.000 1.099 140 H CA 1.506 57.523 56.048 -0.051 0.000 1.315 140 H CB -0.886 28.827 29.762 -0.081 0.000 1.380 140 H HN 0.486 nan 8.280 nan 0.000 0.513 141 G N -1.110 107.740 108.800 0.083 0.000 2.509 141 G HA2 0.091 4.053 3.960 0.003 0.000 0.218 141 G HA3 0.091 4.053 3.960 0.003 0.000 0.218 141 G C 1.333 176.263 174.900 0.049 0.000 1.124 141 G CA 1.155 46.290 45.100 0.058 0.000 0.776 141 G HN 0.710 nan 8.290 nan 0.000 0.547 142 G N -1.149 107.672 108.800 0.034 0.000 3.435 142 G HA2 0.068 4.029 3.960 0.003 0.000 0.197 142 G HA3 0.068 4.029 3.960 0.003 0.000 0.197 142 G C 0.967 175.871 174.900 0.008 0.000 1.497 142 G CA 0.139 45.254 45.100 0.024 0.000 1.043 142 G HN 1.047 nan 8.290 nan 0.000 0.466 143 G N 0.120 108.922 108.800 0.004 0.000 2.794 143 G HA2 0.486 4.447 3.960 0.003 0.000 0.249 143 G HA3 0.486 4.447 3.960 0.003 0.000 0.249 143 G C 0.000 174.886 174.900 -0.024 0.000 1.236 143 G CA 1.918 47.013 45.100 -0.009 0.000 0.880 143 G HN 1.535 nan 8.290 nan 0.000 0.586 153 C N -1.166 118.123 119.300 -0.018 0.000 3.259 153 C HA 0.839 5.301 4.460 0.003 0.000 0.344 153 C C -1.143 173.832 174.990 -0.025 0.000 1.401 153 C CA -0.930 58.075 59.018 -0.022 0.000 1.219 153 C CB 1.259 28.986 27.740 -0.022 0.000 1.521 153 C HN 0.824 nan 8.230 nan 0.000 0.455 154 V N 1.387 121.281 119.914 -0.034 0.000 2.709 154 V HA 0.759 4.881 4.120 0.003 0.000 0.308 154 V C -0.507 175.551 176.094 -0.061 0.000 1.062 154 V CA -0.127 62.145 62.300 -0.046 0.000 0.901 154 V CB 1.827 33.616 31.823 -0.056 0.000 1.003 154 V HN 1.015 nan 8.190 nan 0.000 0.425 155 M N 6.217 125.776 119.600 -0.070 0.000 2.167 155 M HA 0.635 5.117 4.480 0.003 0.000 0.333 155 M C -1.285 174.922 176.300 -0.154 0.000 1.030 155 M CA -0.013 55.246 55.300 -0.068 0.000 0.963 155 M CB 1.099 33.689 32.600 -0.016 0.000 1.589 155 M HN 0.504 nan 8.290 nan 0.000 0.431 156 I N 5.866 126.351 120.570 -0.142 0.000 2.336 156 I HA 0.396 4.568 4.170 0.003 0.000 0.292 156 I C -0.201 175.948 176.117 0.054 0.000 0.991 156 I CA -0.593 60.604 61.300 -0.171 0.000 1.227 156 I CB 1.019 38.937 38.000 -0.137 0.000 1.366 156 I HN 0.709 nan 8.210 nan 0.000 0.466 157 K N 3.364 123.936 120.400 0.286 0.000 2.307 157 K HA 0.364 4.685 4.320 0.003 0.000 0.239 157 K C 0.169 176.892 176.600 0.205 0.000 1.083 157 K CA -0.835 55.585 56.287 0.222 0.000 0.913 157 K CB 0.884 33.507 32.500 0.205 0.000 1.322 157 K HN 0.296 nan 8.250 nan 0.000 0.514 158 D N 0.271 120.737 120.400 0.111 0.000 2.144 158 D HA -0.115 4.527 4.640 0.003 0.000 0.200 158 D C 1.287 177.620 176.300 0.055 0.000 0.978 158 D CA 1.404 55.449 54.000 0.075 0.000 0.833 158 D CB 0.051 40.877 40.800 0.043 0.000 0.961 158 D HN 0.371 nan 8.370 nan 0.000 0.470 159 N N -0.523 118.177 118.700 -0.001 0.000 2.166 159 N HA -0.135 4.607 4.740 0.003 0.000 0.186 159 N C 1.549 177.005 175.510 -0.090 0.000 1.019 159 N CA 0.891 53.893 53.050 -0.080 0.000 0.856 159 N CB -0.446 37.947 38.487 -0.156 0.000 0.993 159 N HN 0.489 nan 8.380 nan 0.000 0.426 160 H N 0.674 119.779 119.070 0.057 0.000 2.290 160 H HA -0.001 4.556 4.556 0.002 0.000 0.298 160 H C 2.132 177.569 175.328 0.182 0.000 1.087 160 H CA 1.294 57.414 56.048 0.119 0.000 1.291 160 H CB -0.307 29.585 29.762 0.218 0.000 1.369 160 H HN 0.084 nan 8.280 nan 0.000 0.492 161 L N 0.461 121.857 121.223 0.288 0.000 2.083 161 L HA -0.185 4.156 4.340 0.003 0.000 0.209 161 L C 2.242 179.196 176.870 0.140 0.000 1.083 161 L CA 1.283 56.254 54.840 0.219 0.000 0.752 161 L CB -0.327 41.814 42.059 0.137 0.000 0.899 161 L HN 0.217 nan 8.230 nan 0.000 0.433 162 K N -0.771 119.678 120.400 0.081 0.000 2.152 162 K HA -0.180 4.141 4.320 0.003 0.000 0.206 162 K C 2.099 178.709 176.600 0.017 0.000 1.048 162 K CA 1.298 57.607 56.287 0.037 0.000 0.933 162 K CB -0.050 32.455 32.500 0.008 0.000 0.721 162 K HN 0.197 nan 8.250 nan 0.000 0.447 163 M N -1.058 118.536 119.600 -0.010 0.000 2.299 163 M HA -0.028 4.454 4.480 0.003 0.000 0.264 163 M C 1.893 178.136 176.300 -0.095 0.000 1.095 163 M CA 1.526 56.769 55.300 -0.095 0.000 1.165 163 M CB -0.868 31.610 32.600 -0.202 0.000 1.349 163 M HN 0.091 nan 8.290 nan 0.000 0.446 164 Y N 0.698 121.022 120.300 0.041 0.000 2.274 164 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 164 Y C 2.054 177.968 175.900 0.023 0.000 1.145 164 Y CA 1.363 59.483 58.100 0.033 0.000 1.203 164 Y CB -0.345 38.138 38.460 0.039 0.000 0.984 164 Y HN 0.526 nan 8.280 nan 0.000 0.533 165 G N -0.638 108.260 108.800 0.163 0.000 2.284 165 G HA2 -0.276 3.686 3.960 0.003 0.000 0.230 165 G HA3 -0.276 3.686 3.960 0.003 0.000 0.230 165 G C 0.265 175.218 174.900 0.088 0.000 1.021 165 G CA 0.295 45.453 45.100 0.097 0.000 0.619 165 G HN 0.757 nan 8.290 nan 0.000 0.510 166 S N -1.577 114.186 115.700 0.107 0.000 2.587 166 S HA 0.822 5.293 4.470 0.003 0.000 0.269 166 S C 0.865 175.488 174.600 0.038 0.000 1.154 166 S CA 0.565 58.801 58.200 0.060 0.000 0.824 166 S CB 1.114 64.336 63.200 0.038 0.000 1.118 166 S HN 1.779 nan 8.310 nan 0.000 0.462 167 A N 0.827 123.652 122.820 0.009 0.000 1.930 167 A HA 0.014 4.336 4.320 0.003 0.000 0.217 167 A C 1.925 179.471 177.584 -0.064 0.000 1.175 167 A CA 1.706 53.724 52.037 -0.030 0.000 0.627 167 A CB -1.127 17.861 19.000 -0.020 0.000 0.815 167 A HN 0.963 nan 8.150 nan 0.000 0.443 168 E N -0.306 119.872 120.200 -0.036 0.000 2.033 168 E HA -0.310 4.041 4.350 0.003 0.000 0.199 168 E C 2.269 178.830 176.600 -0.065 0.000 1.011 168 E CA 1.760 58.136 56.400 -0.041 0.000 0.815 168 E CB -0.135 29.555 29.700 -0.017 0.000 0.755 168 E HN 0.448 nan 8.360 nan 0.000 0.451 169 R N 0.432 120.905 120.500 -0.045 0.000 2.081 169 R HA -0.085 4.257 4.340 0.003 0.000 0.235 169 R C 2.078 178.244 176.300 -0.223 0.000 1.131 169 R CA 1.723 57.798 56.100 -0.042 0.000 0.960 169 R CB -0.718 29.622 30.300 0.067 0.000 0.856 169 R HN 0.244 nan 8.270 nan 0.000 0.436 170 A N -0.365 122.214 122.820 -0.402 0.000 1.902 170 A HA -0.105 4.216 4.320 0.003 0.000 0.217 170 A C 2.277 179.511 177.584 -0.584 0.000 1.181 170 A CA 1.841 53.287 52.037 -0.985 0.000 0.623 170 A CB -0.631 17.992 19.000 -0.628 0.000 0.818 170 A HN 0.197 nan 8.150 nan 0.000 0.443 171 V N -0.551 119.183 119.914 -0.300 0.000 2.323 171 V HA -0.270 3.852 4.120 0.003 0.000 0.244 171 V C 2.561 178.566 176.094 -0.150 0.000 1.041 171 V CA 2.019 64.205 62.300 -0.191 0.000 1.025 171 V CB -0.965 30.786 31.823 -0.119 0.000 0.656 171 V HN 0.623 nan 8.190 nan 0.000 0.451 172 Q N -0.035 119.690 119.800 -0.125 0.000 1.978 172 Q HA -0.339 4.003 4.340 0.003 0.000 0.211 172 Q C 2.350 178.306 176.000 -0.074 0.000 1.013 172 Q CA 2.620 58.376 55.803 -0.078 0.000 0.869 172 Q CB -0.251 28.456 28.738 -0.051 0.000 0.953 172 Q HN 0.596 nan 8.270 nan 0.000 0.415 173 E N -0.616 119.530 120.200 -0.090 0.000 2.086 173 E HA -0.197 4.154 4.350 0.003 0.000 0.200 173 E C 1.872 178.454 176.600 -0.030 0.000 1.012 173 E CA 1.561 57.944 56.400 -0.028 0.000 0.812 173 E CB -0.069 29.664 29.700 0.056 0.000 0.743 173 E HN 0.163 nan 8.360 nan 0.000 0.453 174 V N 0.160 120.013 119.914 -0.102 0.000 2.548 174 V HA -0.170 3.952 4.120 0.003 0.000 0.249 174 V C 2.210 178.273 176.094 -0.052 0.000 1.055 174 V CA 1.536 63.796 62.300 -0.066 0.000 1.065 174 V CB -0.387 31.367 31.823 -0.115 0.000 0.681 174 V HN 0.119 nan 8.190 nan 0.000 0.462 175 R N 1.179 121.641 120.500 -0.062 0.000 2.105 175 R HA -0.157 4.184 4.340 0.003 0.000 0.239 175 R C 2.134 178.419 176.300 -0.025 0.000 1.135 175 R CA 1.600 57.674 56.100 -0.043 0.000 0.967 175 R CB -0.453 29.820 30.300 -0.044 0.000 0.861 175 R HN 0.472 nan 8.270 nan 0.000 0.442 176 K N 0.059 120.448 120.400 -0.018 0.000 2.281 176 K HA -0.094 4.228 4.320 0.003 0.000 0.203 176 K C 1.386 177.985 176.600 -0.002 0.000 1.046 176 K CA 1.544 57.827 56.287 -0.006 0.000 0.938 176 K CB -0.119 32.382 32.500 0.003 0.000 0.737 176 K HN 0.474 nan 8.250 nan 0.000 0.458 177 I N -1.653 118.916 120.570 -0.002 0.000 4.050 177 I HA 0.271 4.443 4.170 0.003 0.000 0.327 177 I C -0.042 176.073 176.117 -0.003 0.000 1.473 177 I CA -0.563 60.738 61.300 0.002 0.000 1.124 177 I CB 0.242 38.249 38.000 0.012 0.000 1.129 177 I HN -0.116 nan 8.210 nan 0.000 0.428 178 I N -0.440 120.125 120.570 -0.009 0.000 2.740 178 I HA 0.739 4.911 4.170 0.003 0.000 0.303 178 I C -2.569 173.541 176.117 -0.011 0.000 1.044 178 I CA -2.183 59.110 61.300 -0.011 0.000 1.064 178 I CB 1.329 39.319 38.000 -0.018 0.000 1.249 178 I HN -0.217 nan 8.210 nan 0.000 0.433 179 P HA 0.030 nan 4.420 nan 0.000 0.269 179 P C 0.874 178.167 177.300 -0.012 0.000 1.211 179 P CA 0.158 63.252 63.100 -0.010 0.000 0.781 179 P CB 0.163 31.858 31.700 -0.009 0.000 0.877 180 F N -0.100 119.844 119.950 -0.010 0.000 2.269 180 F HA -0.137 4.391 4.527 0.003 0.000 0.301 180 F C 2.040 177.833 175.800 -0.012 0.000 1.082 180 F CA 1.550 59.543 58.000 -0.011 0.000 1.360 180 F CB -1.807 37.187 39.000 -0.009 0.000 1.041 180 F HN 0.469 nan 8.300 nan 0.000 0.512 181 T N -3.459 111.089 114.554 -0.011 0.000 3.169 181 T HA 0.290 4.642 4.350 0.003 0.000 0.250 181 T C 0.408 175.100 174.700 -0.013 0.000 1.111 181 T CA 0.831 62.925 62.100 -0.011 0.000 1.010 181 T CB -0.829 68.034 68.868 -0.009 0.000 0.984 181 T HN 0.291 nan 8.240 nan 0.000 0.537 182 T N 2.167 116.712 114.554 -0.015 0.000 2.823 182 T HA 0.474 4.826 4.350 0.003 0.000 0.279 182 T C -0.411 174.276 174.700 -0.021 0.000 0.998 182 T CA -0.705 61.385 62.100 -0.018 0.000 0.994 182 T CB 1.760 70.618 68.868 -0.017 0.000 0.960 182 T HN 0.218 nan 8.240 nan 0.000 0.448 183 K N 2.438 122.824 120.400 -0.022 0.000 2.123 183 K HA 0.609 4.930 4.320 0.003 0.000 0.259 183 K C -0.567 176.014 176.600 -0.032 0.000 0.960 183 K CA -0.646 55.626 56.287 -0.024 0.000 0.872 183 K CB 1.524 34.013 32.500 -0.019 0.000 1.079 183 K HN 0.478 nan 8.250 nan 0.000 0.440 184 I N 2.125 122.672 120.570 -0.038 0.000 2.354 184 I HA 0.188 4.360 4.170 0.003 0.000 0.292 184 I C 0.000 176.091 176.117 -0.044 0.000 0.989 184 I CA -0.514 60.755 61.300 -0.051 0.000 1.188 184 I CB 1.498 39.459 38.000 -0.065 0.000 1.342 184 I HN 0.417 nan 8.210 nan 0.000 0.457 185 E N 5.424 125.596 120.200 -0.046 0.000 2.166 185 E HA 0.499 4.851 4.350 0.003 0.000 0.275 185 E C -1.239 175.338 176.600 -0.038 0.000 0.941 185 E CA -0.603 55.777 56.400 -0.033 0.000 0.784 185 E CB 2.900 32.584 29.700 -0.025 0.000 1.115 185 E HN 0.241 nan 8.360 nan 0.000 0.399 186 V N 2.860 122.759 119.914 -0.025 0.000 2.495 186 V HA 0.211 4.333 4.120 0.003 0.000 0.298 186 V C 0.031 176.127 176.094 0.002 0.000 1.031 186 V CA -0.747 61.544 62.300 -0.016 0.000 0.871 186 V CB 1.811 33.621 31.823 -0.020 0.000 0.988 186 V HN 0.623 nan 8.190 nan 0.000 0.432 187 E N 3.866 124.076 120.200 0.016 0.000 2.197 187 E HA 0.656 5.007 4.350 0.003 0.000 0.281 187 E C -1.141 175.475 176.600 0.027 0.000 0.995 187 E CA -0.405 56.009 56.400 0.023 0.000 0.808 187 E CB 1.909 31.629 29.700 0.033 0.000 1.093 187 E HN 0.652 nan 8.360 nan 0.000 0.394 188 V N 1.035 120.963 119.914 0.023 0.000 3.114 188 V HA 0.487 4.608 4.120 0.003 0.000 0.308 188 V C -0.328 175.780 176.094 0.024 0.000 1.168 188 V CA -0.645 61.669 62.300 0.023 0.000 1.015 188 V CB 1.937 33.772 31.823 0.019 0.000 1.050 188 V HN 0.842 nan 8.190 nan 0.000 0.433 189 E N 1.197 121.411 120.200 0.024 0.000 2.676 189 E HA 0.292 4.643 4.350 0.003 0.000 0.222 189 E C -0.517 176.098 176.600 0.025 0.000 0.968 189 E CA 0.075 56.490 56.400 0.026 0.000 1.090 189 E CB 0.679 30.394 29.700 0.025 0.000 1.066 189 E HN 0.988 nan 8.360 nan 0.000 0.496 190 N N -1.428 117.284 118.700 0.021 0.000 3.020 190 N HA 0.109 4.850 4.740 0.003 0.000 0.248 190 N C 0.013 175.531 175.510 0.013 0.000 1.480 190 N CA -0.738 52.322 53.050 0.018 0.000 0.874 190 N CB 0.561 39.058 38.487 0.015 0.000 1.433 190 N HN -0.132 nan 8.380 nan 0.000 0.530 191 L N 0.183 121.411 121.223 0.008 0.000 2.017 191 L HA 0.043 4.385 4.340 0.003 0.000 0.208 191 L C 2.036 178.908 176.870 0.003 0.000 1.073 191 L CA 1.985 56.827 54.840 0.003 0.000 0.745 191 L CB -0.964 41.094 42.059 -0.002 0.000 0.894 191 L HN 0.895 nan 8.230 nan 0.000 0.432 192 E N -0.742 119.461 120.200 0.005 0.000 2.049 192 E HA -0.271 4.081 4.350 0.003 0.000 0.198 192 E C 1.694 178.298 176.600 0.006 0.000 1.007 192 E CA 1.766 58.169 56.400 0.005 0.000 0.809 192 E CB -0.034 29.669 29.700 0.006 0.000 0.749 192 E HN 0.546 nan 8.360 nan 0.000 0.450 193 D N -0.429 119.977 120.400 0.009 0.000 2.219 193 D HA -0.081 4.561 4.640 0.003 0.000 0.205 193 D C 1.616 177.921 176.300 0.009 0.000 0.970 193 D CA 1.019 55.026 54.000 0.011 0.000 0.851 193 D CB -0.153 40.657 40.800 0.016 0.000 0.943 193 D HN 0.284 nan 8.370 nan 0.000 0.488 194 A N 0.559 123.384 122.820 0.008 0.000 1.872 194 A HA -0.059 4.263 4.320 0.003 0.000 0.214 194 A C 2.300 179.885 177.584 0.001 0.000 1.187 194 A CA 0.685 52.725 52.037 0.006 0.000 0.614 194 A CB -0.588 18.416 19.000 0.007 0.000 0.826 194 A HN 0.177 nan 8.150 nan 0.000 0.442 195 L N -1.287 119.936 121.223 -0.000 0.000 2.056 195 L HA -0.133 4.208 4.340 0.003 0.000 0.207 195 L C 2.815 179.683 176.870 -0.003 0.000 1.078 195 L CA 1.245 56.084 54.840 -0.003 0.000 0.749 195 L CB -0.608 41.449 42.059 -0.004 0.000 0.901 195 L HN 0.360 nan 8.230 nan 0.000 0.433 196 R N 0.245 120.744 120.500 -0.001 0.000 2.096 196 R HA -0.201 4.140 4.340 0.003 0.000 0.240 196 R C 2.465 178.762 176.300 -0.006 0.000 1.139 196 R CA 1.662 57.761 56.100 -0.002 0.000 0.952 196 R CB -0.499 29.803 30.300 0.002 0.000 0.854 196 R HN 0.378 nan 8.270 nan 0.000 0.436 197 A N 0.368 123.184 122.820 -0.006 0.000 1.902 197 A HA -0.137 4.185 4.320 0.003 0.000 0.217 197 A C 2.342 179.917 177.584 -0.015 0.000 1.181 197 A CA 1.569 53.599 52.037 -0.012 0.000 0.623 197 A CB -0.608 18.387 19.000 -0.009 0.000 0.818 197 A HN 0.148 nan 8.150 nan 0.000 0.443 198 V N 0.144 120.053 119.914 -0.010 0.000 2.287 198 V HA -0.276 3.845 4.120 0.003 0.000 0.248 198 V C 2.609 178.696 176.094 -0.012 0.000 1.053 198 V CA 2.506 64.801 62.300 -0.010 0.000 1.027 198 V CB -0.775 31.045 31.823 -0.006 0.000 0.646 198 V HN 0.748 nan 8.190 nan 0.000 0.447 199 E N 0.689 120.882 120.200 -0.011 0.000 2.204 199 E HA -0.158 4.194 4.350 0.003 0.000 0.195 199 E C 1.870 178.461 176.600 -0.015 0.000 0.990 199 E CA 1.397 57.790 56.400 -0.011 0.000 0.821 199 E CB -0.350 29.345 29.700 -0.008 0.000 0.750 199 E HN 0.570 nan 8.360 nan 0.000 0.477 200 A N -0.921 121.887 122.820 -0.020 0.000 2.208 200 A HA 0.394 4.716 4.320 0.003 0.000 0.209 200 A C 1.755 179.318 177.584 -0.035 0.000 1.161 200 A CA 0.842 52.861 52.037 -0.029 0.000 0.782 200 A CB -0.375 18.603 19.000 -0.037 0.000 0.816 200 A HN 0.492 nan 8.150 nan 0.000 0.477 201 G N -2.059 106.724 108.800 -0.028 0.000 2.179 201 G HA2 0.139 4.101 3.960 0.003 0.000 0.220 201 G HA3 0.139 4.101 3.960 0.003 0.000 0.220 201 G C 0.457 175.338 174.900 -0.032 0.000 0.990 201 G CA 0.118 45.200 45.100 -0.029 0.000 0.646 201 G HN 1.547 nan 8.290 nan 0.000 0.517 202 A N 0.308 123.108 122.820 -0.033 0.000 2.531 202 A HA 0.474 4.796 4.320 0.003 0.000 0.236 202 A C 1.205 178.775 177.584 -0.023 0.000 1.062 202 A CA 1.093 53.110 52.037 -0.033 0.000 0.760 202 A CB 0.266 19.247 19.000 -0.031 0.000 0.995 202 A HN 0.279 nan 8.150 nan 0.000 0.501 203 D N 0.717 121.103 120.400 -0.023 0.000 2.301 203 D HA 0.157 4.799 4.640 0.003 0.000 0.206 203 D C 0.170 176.465 176.300 -0.009 0.000 0.979 203 D CA 1.140 55.131 54.000 -0.016 0.000 0.874 203 D CB 0.258 41.047 40.800 -0.018 0.000 0.968 203 D HN 0.545 nan 8.370 nan 0.000 0.510 204 I N 0.782 121.346 120.570 -0.011 0.000 2.686 204 I HA 0.228 4.399 4.170 0.003 0.000 0.295 204 I C -0.941 175.174 176.117 -0.003 0.000 1.114 204 I CA -0.906 60.392 61.300 -0.003 0.000 1.038 204 I CB 3.307 41.303 38.000 -0.006 0.000 1.238 204 I HN -0.399 nan 8.210 nan 0.000 0.420 205 V N 5.828 125.745 119.914 0.005 0.000 2.444 205 V HA 0.404 4.526 4.120 0.003 0.000 0.294 205 V C -0.135 175.966 176.094 0.012 0.000 1.022 205 V CA -0.521 61.782 62.300 0.006 0.000 0.850 205 V CB 1.828 33.656 31.823 0.008 0.000 0.992 205 V HN 0.689 nan 8.190 nan 0.000 0.426 206 M N 6.249 125.855 119.600 0.009 0.000 2.113 206 M HA 0.527 5.008 4.480 0.003 0.000 0.352 206 M C -1.325 174.984 176.300 0.015 0.000 1.170 206 M CA -0.514 54.793 55.300 0.010 0.000 1.053 206 M CB 0.850 33.453 32.600 0.005 0.000 1.601 206 M HN 0.533 nan 8.290 nan 0.000 0.459 207 L N 4.891 126.126 121.223 0.019 0.000 2.255 207 L HA 0.360 4.702 4.340 0.003 0.000 0.289 207 L C -0.311 176.568 176.870 0.015 0.000 1.046 207 L CA -0.490 54.366 54.840 0.026 0.000 0.816 207 L CB 0.625 42.712 42.059 0.046 0.000 1.197 207 L HN 0.593 nan 8.230 nan 0.000 0.427 208 D N 2.785 123.196 120.400 0.018 0.000 2.192 208 D HA 0.243 4.884 4.640 0.003 0.000 0.246 208 D C 0.494 176.808 176.300 0.023 0.000 1.042 208 D CA 0.528 54.534 54.000 0.011 0.000 0.847 208 D CB 1.427 42.235 40.800 0.013 0.000 1.186 208 D HN 0.637 nan 8.370 nan 0.000 0.461 209 N N 2.462 121.174 118.700 0.020 0.000 2.671 209 N HA -0.168 4.573 4.740 0.003 0.000 0.261 209 N C -0.968 174.579 175.510 0.061 0.000 1.053 209 N CA 1.408 54.480 53.050 0.038 0.000 0.732 209 N CB -1.988 36.517 38.487 0.031 0.000 0.887 209 N HN 0.435 nan 8.380 nan 0.000 0.546 210 L N -0.390 120.890 121.223 0.096 0.000 2.466 210 L HA 0.706 5.048 4.340 0.003 0.000 0.258 210 L C 0.772 177.773 176.870 0.218 0.000 0.973 210 L CA -0.631 54.283 54.840 0.124 0.000 0.826 210 L CB 2.232 44.356 42.059 0.109 0.000 1.372 210 L HN 0.599 nan 8.230 nan 0.000 0.409 211 S N 0.484 116.284 115.700 0.167 0.000 2.614 211 S HA 0.366 4.838 4.470 0.003 0.000 0.265 211 S C -2.101 172.588 174.600 0.148 0.000 1.303 211 S CA -1.097 57.196 58.200 0.156 0.000 1.000 211 S CB 0.984 64.226 63.200 0.071 0.000 0.935 211 S HN 0.420 nan 8.310 nan 0.000 0.551 212 P HA -0.217 nan 4.420 nan 0.000 0.216 212 P C 1.633 178.978 177.300 0.075 0.000 1.154 212 P CA 1.504 64.535 63.100 -0.114 0.000 0.865 212 P CB 0.012 31.557 31.700 -0.257 0.000 0.789 213 E N 0.516 120.723 120.200 0.012 0.000 2.072 213 E HA -0.205 4.147 4.350 0.003 0.000 0.190 213 E C 1.785 178.349 176.600 -0.060 0.000 0.982 213 E CA 1.291 57.665 56.400 -0.042 0.000 0.803 213 E CB -0.521 29.163 29.700 -0.026 0.000 0.755 213 E HN 0.261 nan 8.360 nan 0.000 0.453 214 E N 0.173 120.370 120.200 -0.004 0.000 2.118 214 E HA -0.135 4.216 4.350 0.003 0.000 0.195 214 E C 2.204 178.803 176.600 -0.001 0.000 0.992 214 E CA 1.406 57.807 56.400 0.003 0.000 0.804 214 E CB 0.147 29.869 29.700 0.037 0.000 0.741 214 E HN 0.124 nan 8.360 nan 0.000 0.458 215 V N 1.090 121.034 119.914 0.050 0.000 2.453 215 V HA -0.214 3.907 4.120 0.003 0.000 0.247 215 V C 2.280 178.287 176.094 -0.146 0.000 1.048 215 V CA 1.535 63.882 62.300 0.077 0.000 1.049 215 V CB -0.313 31.720 31.823 0.351 0.000 0.672 215 V HN 0.185 nan 8.190 nan 0.000 0.457 216 K N 0.276 120.392 120.400 -0.473 0.000 2.063 216 K HA -0.290 4.031 4.320 0.003 0.000 0.208 216 K C 1.892 178.244 176.600 -0.414 0.000 1.048 216 K CA 2.337 58.076 56.287 -0.914 0.000 0.928 216 K CB -0.216 31.592 32.500 -1.154 0.000 0.713 216 K HN 0.581 nan 8.250 nan 0.000 0.442 217 D N -0.073 120.180 120.400 -0.246 0.000 2.103 217 D HA -0.091 4.551 4.640 0.003 0.000 0.199 217 D C 1.865 178.105 176.300 -0.101 0.000 0.978 217 D CA 1.166 55.078 54.000 -0.147 0.000 0.829 217 D CB 0.105 40.847 40.800 -0.098 0.000 0.981 217 D HN 0.255 nan 8.370 nan 0.000 0.464 218 I N 0.370 120.896 120.570 -0.074 0.000 2.353 218 I HA -0.184 3.987 4.170 0.003 0.000 0.248 218 I C 2.434 178.530 176.117 -0.034 0.000 1.119 218 I CA 1.067 62.344 61.300 -0.038 0.000 1.417 218 I CB -0.356 37.637 38.000 -0.011 0.000 1.078 218 I HN 0.120 nan 8.210 nan 0.000 0.421 219 S N 0.942 116.617 115.700 -0.042 0.000 2.383 219 S HA -0.208 4.264 4.470 0.003 0.000 0.227 219 S C 2.085 176.661 174.600 -0.039 0.000 1.026 219 S CA 0.858 59.046 58.200 -0.020 0.000 0.981 219 S CB -0.386 62.821 63.200 0.012 0.000 0.818 219 S HN 0.273 nan 8.310 nan 0.000 0.472 220 R N 1.888 122.340 120.500 -0.079 0.000 2.080 220 R HA 0.034 4.376 4.340 0.003 0.000 0.236 220 R C 2.578 178.851 176.300 -0.045 0.000 1.137 220 R CA 1.838 57.894 56.100 -0.073 0.000 0.943 220 R CB -0.511 29.727 30.300 -0.103 0.000 0.846 220 R HN 0.500 nan 8.270 nan 0.000 0.431 221 R N -0.214 120.260 120.500 -0.042 0.000 2.096 221 R HA -0.083 4.259 4.340 0.003 0.000 0.235 221 R C 2.415 178.704 176.300 -0.018 0.000 1.127 221 R CA 1.791 57.874 56.100 -0.028 0.000 0.968 221 R CB -0.525 29.759 30.300 -0.026 0.000 0.861 221 R HN 0.302 nan 8.270 nan 0.000 0.440 222 I N 1.073 121.635 120.570 -0.014 0.000 2.142 222 I HA -0.279 3.893 4.170 0.003 0.000 0.240 222 I C 2.224 178.340 176.117 -0.003 0.000 1.078 222 I CA 1.266 62.563 61.300 -0.006 0.000 1.343 222 I CB -0.241 37.759 38.000 0.001 0.000 1.046 222 I HN 0.029 nan 8.210 nan 0.000 0.405 223 K N 0.605 121.003 120.400 -0.003 0.000 2.063 223 K HA -0.205 4.116 4.320 0.003 0.000 0.208 223 K C 1.669 178.266 176.600 -0.004 0.000 1.048 223 K CA 1.548 57.835 56.287 0.000 0.000 0.928 223 K CB -0.689 31.811 32.500 -0.000 0.000 0.713 223 K HN 0.316 nan 8.250 nan 0.000 0.442 224 D N 0.742 121.135 120.400 -0.011 0.000 2.123 224 D HA -0.098 4.544 4.640 0.003 0.000 0.196 224 D C 2.058 178.354 176.300 -0.007 0.000 0.992 224 D CA 0.850 54.844 54.000 -0.011 0.000 0.833 224 D CB -0.206 40.585 40.800 -0.016 0.000 0.954 224 D HN 0.174 nan 8.370 nan 0.000 0.455 225 I N -0.398 120.168 120.570 -0.007 0.000 2.202 225 I HA -0.161 4.011 4.170 0.003 0.000 0.242 225 I C 0.722 176.837 176.117 -0.003 0.000 1.091 225 I CA 0.723 62.020 61.300 -0.006 0.000 1.368 225 I CB 0.065 38.062 38.000 -0.006 0.000 1.058 225 I HN -0.044 nan 8.210 nan 0.000 0.410 226 N N -0.089 118.610 118.700 -0.001 0.000 2.572 226 N HA 0.160 4.902 4.740 0.003 0.000 0.287 226 N C -2.339 173.174 175.510 0.005 0.000 1.136 226 N CA -1.709 51.342 53.050 0.001 0.000 0.900 226 N CB 1.708 40.195 38.487 -0.001 0.000 1.484 226 N HN -0.237 nan 8.380 nan 0.000 0.526 227 P HA 0.035 nan 4.420 nan 0.000 0.229 227 P C 0.360 177.672 177.300 0.019 0.000 1.160 227 P CA 0.687 63.796 63.100 0.015 0.000 0.777 227 P CB 0.460 32.169 31.700 0.015 0.000 0.814 228 N N -0.242 118.465 118.700 0.013 0.000 2.494 228 N HA -0.010 4.732 4.740 0.003 0.000 0.182 228 N C 0.430 175.947 175.510 0.012 0.000 1.076 228 N CA 0.321 53.378 53.050 0.012 0.000 0.908 228 N CB -0.333 38.158 38.487 0.006 0.000 0.967 228 N HN 0.077 nan 8.380 nan 0.000 0.449 229 V N 2.465 122.386 119.914 0.011 0.000 2.521 229 V HA 0.072 4.193 4.120 0.003 0.000 0.286 229 V C 0.780 176.887 176.094 0.021 0.000 1.034 229 V CA -0.216 62.090 62.300 0.011 0.000 1.045 229 V CB 0.642 32.469 31.823 0.007 0.000 0.974 229 V HN 0.053 nan 8.190 nan 0.000 0.480 230 I N 5.229 125.810 120.570 0.019 0.000 2.395 230 I HA 0.259 4.430 4.170 0.003 0.000 0.289 230 I C -0.175 175.962 176.117 0.032 0.000 1.023 230 I CA -0.214 61.104 61.300 0.029 0.000 1.350 230 I CB 1.554 39.566 38.000 0.021 0.000 1.409 230 I HN 0.293 nan 8.210 nan 0.000 0.507 231 V N 6.339 126.283 119.914 0.050 0.000 2.370 231 V HA 0.310 4.432 4.120 0.003 0.000 0.283 231 V C -0.033 176.096 176.094 0.059 0.000 1.023 231 V CA -0.540 61.792 62.300 0.054 0.000 0.857 231 V CB 1.404 33.268 31.823 0.067 0.000 0.985 231 V HN 0.730 nan 8.190 nan 0.000 0.443 232 E N 3.918 124.143 120.200 0.041 0.000 2.212 232 E HA 0.709 5.060 4.350 0.003 0.000 0.268 232 E C -1.743 174.871 176.600 0.024 0.000 0.902 232 E CA -0.578 55.841 56.400 0.030 0.000 0.779 232 E CB 2.296 32.003 29.700 0.012 0.000 1.172 232 E HN 0.434 nan 8.360 nan 0.000 0.409 233 V N 2.727 122.644 119.914 0.006 0.000 2.495 233 V HA 0.547 4.668 4.120 0.003 0.000 0.298 233 V C -0.419 175.622 176.094 -0.089 0.000 1.031 233 V CA -0.502 61.772 62.300 -0.043 0.000 0.871 233 V CB 1.656 33.436 31.823 -0.072 0.000 0.988 233 V HN 0.662 nan 8.190 nan 0.000 0.432 234 S N 2.048 117.689 115.700 -0.098 0.000 2.588 234 S HA 0.978 5.450 4.470 0.003 0.000 0.275 234 S C -0.301 174.244 174.600 -0.091 0.000 1.130 234 S CA 0.302 58.451 58.200 -0.085 0.000 0.855 234 S CB 1.957 65.130 63.200 -0.044 0.000 1.116 234 S HN 1.609 nan 8.310 nan 0.000 0.472 235 G N 0.600 109.357 108.800 -0.071 0.000 2.359 235 G HA2 0.354 4.316 3.960 0.003 0.000 0.293 235 G HA3 0.354 4.316 3.960 0.003 0.000 0.293 235 G C 0.044 174.928 174.900 -0.028 0.000 1.300 235 G CA -0.080 44.992 45.100 -0.047 0.000 0.888 235 G HN 1.211 nan 8.290 nan 0.000 0.541 236 G N -0.210 108.590 108.800 -0.000 0.000 3.414 236 G HA2 0.438 4.400 3.960 0.003 0.000 0.258 236 G HA3 0.438 4.400 3.960 0.003 0.000 0.258 236 G C 0.634 175.568 174.900 0.056 0.000 1.348 236 G CA -0.208 44.906 45.100 0.023 0.000 1.319 236 G HN 0.665 nan 8.290 nan 0.000 0.555 237 I N 2.257 122.859 120.570 0.053 0.000 2.668 237 I HA 0.055 4.227 4.170 0.003 0.000 0.285 237 I C 1.462 177.711 176.117 0.221 0.000 1.168 237 I CA -0.006 61.359 61.300 0.108 0.000 1.424 237 I CB 0.605 38.624 38.000 0.031 0.000 1.377 237 I HN 0.185 nan 8.210 nan 0.000 0.560 238 T N 1.228 115.884 114.554 0.169 0.000 2.847 238 T HA 0.126 4.478 4.350 0.003 0.000 0.279 238 T C 0.965 175.626 174.700 -0.065 0.000 0.984 238 T CA -0.658 61.528 62.100 0.143 0.000 0.988 238 T CB 1.577 70.481 68.868 0.060 0.000 1.040 238 T HN 0.743 nan 8.240 nan 0.000 0.528 239 E N 0.508 120.531 120.200 -0.295 0.000 2.118 239 E HA -0.195 4.156 4.350 0.003 0.000 0.195 239 E C 2.367 178.742 176.600 -0.376 0.000 0.992 239 E CA 1.631 57.575 56.400 -0.760 0.000 0.804 239 E CB -0.455 28.914 29.700 -0.552 0.000 0.741 239 E HN 0.895 nan 8.360 nan 0.000 0.458 240 E N 1.142 121.231 120.200 -0.186 0.000 2.072 240 E HA -0.170 4.182 4.350 0.003 0.000 0.191 240 E C 1.683 178.232 176.600 -0.084 0.000 0.985 240 E CA 1.436 57.767 56.400 -0.116 0.000 0.801 240 E CB -0.777 28.883 29.700 -0.068 0.000 0.750 240 E HN 0.286 nan 8.360 nan 0.000 0.452 241 N N 0.206 118.884 118.700 -0.036 0.000 2.457 241 N HA -0.037 4.705 4.740 0.003 0.000 0.180 241 N C 1.763 177.319 175.510 0.076 0.000 1.050 241 N CA 0.998 54.066 53.050 0.030 0.000 0.906 241 N CB 0.352 38.910 38.487 0.118 0.000 0.968 241 N HN 0.279 nan 8.380 nan 0.000 0.445 242 V N 1.414 121.343 119.914 0.025 0.000 2.490 242 V HA -0.178 3.944 4.120 0.003 0.000 0.250 242 V C 2.080 178.229 176.094 0.093 0.000 1.061 242 V CA 2.076 64.438 62.300 0.104 0.000 1.064 242 V CB -0.546 31.275 31.823 -0.003 0.000 0.670 242 V HN 0.426 nan 8.190 nan 0.000 0.461 243 S N -1.015 114.671 115.700 -0.024 0.000 2.561 243 S HA 0.056 4.528 4.470 0.003 0.000 0.225 243 S C 1.713 176.209 174.600 -0.174 0.000 0.977 243 S CA 0.680 58.833 58.200 -0.078 0.000 0.926 243 S CB -0.401 62.745 63.200 -0.091 0.000 0.769 243 S HN 0.572 nan 8.310 nan 0.000 0.533 244 L N -0.672 120.447 121.223 -0.174 0.000 2.265 244 L HA 0.001 4.343 4.340 0.003 0.000 0.215 244 L C 1.354 177.835 176.870 -0.648 0.000 1.117 244 L CA 1.122 55.742 54.840 -0.367 0.000 0.782 244 L CB -0.554 41.279 42.059 -0.375 0.000 0.914 244 L HN 0.390 nan 8.230 nan 0.000 0.441 245 Y N -2.145 117.957 120.300 -0.330 0.000 2.485 245 Y HA 0.083 4.635 4.550 0.002 0.000 0.260 245 Y C 0.803 176.442 175.900 -0.436 0.000 1.173 245 Y CA -0.540 57.362 58.100 -0.329 0.000 1.252 245 Y CB 0.060 38.513 38.460 -0.012 0.000 1.123 245 Y HN -0.016 nan 8.280 nan 0.000 0.524 246 D N 0.812 120.983 120.400 -0.382 0.000 2.994 246 D HA 0.090 4.731 4.640 0.003 0.000 0.240 246 D C -0.645 175.491 176.300 -0.272 0.000 1.195 246 D CA -0.083 53.806 54.000 -0.186 0.000 0.957 246 D CB -0.862 39.881 40.800 -0.095 0.000 1.105 246 D HN 0.002 nan 8.370 nan 0.000 0.477 247 F N 0.209 120.180 119.950 0.035 0.000 2.382 247 F HA 0.165 4.694 4.527 0.003 0.000 0.331 247 F C 2.064 177.757 175.800 -0.179 0.000 1.121 247 F CA -0.672 57.300 58.000 -0.046 0.000 1.183 247 F CB 0.740 39.719 39.000 -0.034 0.000 1.207 247 F HN 0.146 nan 8.300 nan 0.000 0.555 248 E N -1.255 118.854 120.200 -0.150 0.000 2.396 248 E HA -0.181 4.171 4.350 0.003 0.000 0.200 248 E C 1.187 177.439 176.600 -0.579 0.000 1.023 248 E CA 1.515 57.492 56.400 -0.706 0.000 0.857 248 E CB -0.653 28.849 29.700 -0.329 0.000 0.775 248 E HN 0.766 nan 8.360 nan 0.000 0.525 249 T N -1.613 112.856 114.554 -0.143 0.000 3.107 249 T HA 0.208 4.560 4.350 0.003 0.000 0.249 249 T C 0.491 175.237 174.700 0.075 0.000 1.096 249 T CA -0.364 61.720 62.100 -0.026 0.000 1.012 249 T CB 0.330 69.188 68.868 -0.015 0.000 0.977 249 T HN -0.026 nan 8.240 nan 0.000 0.527 250 V N 2.658 122.653 119.914 0.135 0.000 2.357 250 V HA 0.285 4.407 4.120 0.003 0.000 0.284 250 V C 0.301 176.575 176.094 0.299 0.000 1.018 250 V CA -0.729 61.698 62.300 0.211 0.000 0.841 250 V CB 1.640 33.614 31.823 0.252 0.000 0.991 250 V HN 0.282 nan 8.190 nan 0.000 0.437 251 D N 2.830 123.359 120.400 0.214 0.000 2.162 251 D HA 0.055 4.696 4.640 0.003 0.000 0.205 251 D C 0.286 176.634 176.300 0.079 0.000 0.964 251 D CA 1.273 55.366 54.000 0.155 0.000 0.847 251 D CB 0.981 41.838 40.800 0.095 0.000 0.988 251 D HN 0.367 nan 8.370 nan 0.000 0.480 252 V N 1.573 121.532 119.914 0.075 0.000 2.709 252 V HA 0.394 4.516 4.120 0.003 0.000 0.308 252 V C -0.344 175.777 176.094 0.044 0.000 1.062 252 V CA -0.732 61.593 62.300 0.043 0.000 0.901 252 V CB 2.841 34.675 31.823 0.019 0.000 1.003 252 V HN -0.070 nan 8.190 nan 0.000 0.425 253 I N 3.545 124.136 120.570 0.035 0.000 2.436 253 I HA 0.582 4.754 4.170 0.003 0.000 0.289 253 I C -0.036 176.077 176.117 -0.007 0.000 1.010 253 I CA -0.288 61.019 61.300 0.012 0.000 1.098 253 I CB 2.246 40.269 38.000 0.038 0.000 1.266 253 I HN 0.744 nan 8.210 nan 0.000 0.434 254 S N 3.667 119.345 115.700 -0.036 0.000 2.503 254 S HA 0.713 5.184 4.470 0.003 0.000 0.301 254 S C -0.610 173.946 174.600 -0.073 0.000 1.087 254 S CA -0.663 57.503 58.200 -0.056 0.000 1.042 254 S CB 2.062 65.233 63.200 -0.048 0.000 1.043 254 S HN 0.572 nan 8.310 nan 0.000 0.489 255 S N 1.050 116.683 115.700 -0.112 0.000 2.538 255 S HA 0.469 4.941 4.470 0.003 0.000 0.288 255 S C 0.893 175.416 174.600 -0.128 0.000 1.108 255 S CA -0.136 57.998 58.200 -0.110 0.000 0.971 255 S CB 1.460 64.583 63.200 -0.128 0.000 1.041 255 S HN 1.149 nan 8.310 nan 0.000 0.483 256 S N 4.342 119.998 115.700 -0.073 0.000 2.474 256 S HA -0.033 4.439 4.470 0.003 0.000 0.235 256 S C 1.733 176.295 174.600 -0.064 0.000 0.997 256 S CA 0.281 58.446 58.200 -0.059 0.000 0.949 256 S CB -0.314 62.869 63.200 -0.028 0.000 0.766 256 S HN 0.669 nan 8.310 nan 0.000 0.517 257 R N 1.251 121.709 120.500 -0.070 0.000 2.119 257 R HA 0.033 4.375 4.340 0.003 0.000 0.246 257 R C 1.900 178.130 176.300 -0.117 0.000 1.146 257 R CA 1.098 57.165 56.100 -0.055 0.000 0.962 257 R CB -1.588 28.724 30.300 0.020 0.000 0.863 257 R HN 0.377 nan 8.270 nan 0.000 0.442 258 L N -0.324 120.753 121.223 -0.242 0.000 2.012 258 L HA -0.176 4.165 4.340 0.003 0.000 0.210 258 L C 2.094 178.919 176.870 -0.075 0.000 1.073 258 L CA 2.554 57.268 54.840 -0.209 0.000 0.748 258 L CB -1.199 40.711 42.059 -0.248 0.000 0.891 258 L HN 0.440 nan 8.230 nan 0.000 0.431 259 T N -5.830 108.686 114.554 -0.062 0.000 3.001 259 T HA 0.141 4.493 4.350 0.003 0.000 0.251 259 T C 1.432 176.127 174.700 -0.008 0.000 1.040 259 T CA -0.011 62.072 62.100 -0.027 0.000 0.985 259 T CB 0.134 68.981 68.868 -0.035 0.000 1.011 259 T HN 0.009 nan 8.240 nan 0.000 0.509 260 L N 0.768 121.987 121.223 -0.006 0.000 2.556 260 L HA 0.408 4.750 4.340 0.003 0.000 0.226 260 L C 1.066 177.952 176.870 0.026 0.000 1.089 260 L CA 0.279 55.123 54.840 0.007 0.000 0.864 260 L CB -0.292 41.769 42.059 0.002 0.000 1.067 260 L HN 0.383 nan 8.230 nan 0.000 0.477 261 Q N 1.467 121.292 119.800 0.041 0.000 2.349 261 Q HA -0.073 4.269 4.340 0.003 0.000 0.287 261 Q C 0.275 176.331 176.000 0.093 0.000 1.044 261 Q CA 0.152 55.996 55.803 0.069 0.000 0.918 261 Q CB 0.457 29.252 28.738 0.095 0.000 1.242 261 Q HN 0.238 nan 8.270 nan 0.000 0.405 262 E N 2.033 122.286 120.200 0.088 0.000 2.502 262 E HA -0.030 4.322 4.350 0.003 0.000 0.261 262 E C -0.914 175.804 176.600 0.197 0.000 0.974 262 E CA -0.301 56.162 56.400 0.104 0.000 0.936 262 E CB 0.599 30.349 29.700 0.083 0.000 0.926 262 E HN 0.464 nan 8.360 nan 0.000 0.459 263 V N 6.450 126.446 119.914 0.138 0.000 2.655 263 V HA -0.047 4.075 4.120 0.003 0.000 0.300 263 V C 0.521 176.722 176.094 0.178 0.000 1.044 263 V CA 0.729 63.100 62.300 0.118 0.000 1.095 263 V CB 0.062 31.891 31.823 0.010 0.000 0.952 263 V HN 0.737 nan 8.190 nan 0.000 0.485 264 F N 2.532 122.494 119.950 0.020 0.000 2.974 264 F HA 0.497 5.025 4.527 0.002 0.000 0.357 264 F C -0.110 175.701 175.800 0.018 0.000 1.114 264 F CA -0.505 57.506 58.000 0.020 0.000 1.099 264 F CB -0.095 38.924 39.000 0.032 0.000 1.205 264 F HN 0.154 nan 8.300 nan 0.000 0.535 265 V N 2.814 122.418 119.914 -0.516 0.000 2.432 265 V HA 0.180 4.301 4.120 0.003 0.000 0.271 265 V C -0.555 175.419 176.094 -0.199 0.000 1.046 265 V CA -0.290 61.806 62.300 -0.339 0.000 0.945 265 V CB 0.808 32.410 31.823 -0.368 0.000 0.992 265 V HN 0.178 nan 8.190 nan 0.000 0.471 266 D N 5.410 125.741 120.400 -0.115 0.000 2.316 266 D HA 0.511 5.152 4.640 0.003 0.000 0.245 266 D C -0.646 175.573 176.300 -0.135 0.000 1.171 266 D CA 0.101 54.046 54.000 -0.093 0.000 0.856 266 D CB 0.660 41.438 40.800 -0.035 0.000 1.090 266 D HN 0.368 nan 8.370 nan 0.000 0.476 267 L N 2.280 123.411 121.223 -0.153 0.000 2.354 267 L HA 0.643 4.985 4.340 0.003 0.000 0.264 267 L C 0.109 176.922 176.870 -0.096 0.000 1.008 267 L CA -0.759 53.987 54.840 -0.157 0.000 0.819 267 L CB 2.163 44.080 42.059 -0.238 0.000 1.339 267 L HN 0.423 nan 8.230 nan 0.000 0.420 268 S N 0.956 116.614 115.700 -0.070 0.000 2.651 268 S HA 0.837 5.309 4.470 0.003 0.000 0.279 268 S C -1.411 173.171 174.600 -0.030 0.000 1.148 268 S CA -0.819 57.355 58.200 -0.044 0.000 0.837 268 S CB 2.096 65.276 63.200 -0.033 0.000 1.138 268 S HN 0.443 nan 8.310 nan 0.000 0.478 269 L N 1.082 122.293 121.223 -0.019 0.000 2.349 269 L HA 0.667 5.009 4.340 0.003 0.000 0.278 269 L C -0.727 176.135 176.870 -0.014 0.000 0.996 269 L CA -0.166 54.668 54.840 -0.010 0.000 0.825 269 L CB 1.429 43.484 42.059 -0.006 0.000 1.243 269 L HN 0.989 nan 8.230 nan 0.000 0.412 270 E N 5.647 125.840 120.200 -0.012 0.000 2.235 270 E HA 0.361 4.712 4.350 0.003 0.000 0.252 270 E C -0.866 175.693 176.600 -0.068 0.000 0.886 270 E CA -0.596 55.784 56.400 -0.034 0.000 0.767 270 E CB 1.038 30.721 29.700 -0.028 0.000 1.205 270 E HN 0.660 nan 8.360 nan 0.000 0.421 271 I N 3.788 124.319 120.570 -0.065 0.000 2.710 271 I HA -0.068 4.104 4.170 0.003 0.000 0.286 271 I C 0.276 176.319 176.117 -0.124 0.000 1.181 271 I CA 0.355 61.606 61.300 -0.082 0.000 1.430 271 I CB 0.568 38.534 38.000 -0.056 0.000 1.367 271 I HN 0.444 nan 8.210 nan 0.000 0.577 272 Q N 6.365 126.068 119.800 -0.162 0.000 2.290 272 Q HA 0.481 4.822 4.340 0.003 0.000 0.259 272 Q C -0.531 175.397 176.000 -0.120 0.000 0.941 272 Q CA -0.655 55.025 55.803 -0.205 0.000 0.912 272 Q CB 2.195 30.737 28.738 -0.326 0.000 1.244 272 Q HN 0.450 nan 8.270 nan 0.000 0.441 273 R N 0.000 120.442 120.500 -0.096 0.000 2.786 273 R HA 0.000 4.342 4.340 0.003 0.000 0.208 273 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 273 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535