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 3pw8_1_B DATA FIRST_RESID 2 DATA SEQUENCE NQLTAYTLRL GDNCLVLSQR LGEWCGHAPE LEIDLALANI GLDLLGQARN DATA SEQUENCE FLSYAAELAG EGDEDTLAFT RDERQFSNLL LVEQPNGNFA DTIARQYFID DATA SEQUENCE AWHVALFTRL MESRDPQLAA ISAKAIKEAR YHLRFSRGWL ERLGNGTDVS DATA SEQUENCE GQKMQQAINK LWRFTAELFD ADEIDIALSE EGIAVDPRTL RAAWEAEVFA DATA SEQUENCE GINEATLNVP QEQAYRTGGK KGLHTEHLGP MLAEMQYLQR VLPGQQW 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 Q N 0.878 120.682 119.800 0.007 0.000 1.965 3 Q HA -0.087 4.255 4.340 0.002 0.000 0.200 3 Q C 1.883 177.914 176.000 0.052 0.000 0.981 3 Q CA 1.513 57.329 55.803 0.022 0.000 0.834 3 Q CB -0.144 28.598 28.738 0.007 0.000 0.900 3 Q HN 0.307 nan 8.270 nan 0.000 0.426 4 L N 1.143 122.389 121.223 0.038 0.000 2.010 4 L HA -0.271 4.070 4.340 0.002 0.000 0.219 4 L C 2.204 179.117 176.870 0.072 0.000 1.077 4 L CA 2.390 57.275 54.840 0.075 0.000 0.773 4 L CB -1.114 40.970 42.059 0.042 0.000 0.892 4 L HN 0.233 nan 8.230 nan 0.000 0.436 5 T N 0.042 114.588 114.554 -0.014 0.000 2.624 5 T HA -0.312 4.039 4.350 0.002 0.000 0.268 5 T C 1.867 176.561 174.700 -0.009 0.000 1.041 5 T CA 1.986 64.054 62.100 -0.054 0.000 1.159 5 T CB -0.902 67.929 68.868 -0.062 0.000 0.863 5 T HN 0.600 nan 8.240 nan 0.000 0.434 6 A N 0.170 123.000 122.820 0.017 0.000 1.930 6 A HA -0.059 4.263 4.320 0.002 0.000 0.217 6 A C 2.124 179.732 177.584 0.041 0.000 1.175 6 A CA 1.492 53.539 52.037 0.016 0.000 0.627 6 A CB -0.998 18.016 19.000 0.023 0.000 0.815 6 A HN 0.588 nan 8.150 nan 0.000 0.443 7 Y N 1.372 121.658 120.300 -0.023 0.000 2.224 7 Y HA -0.177 4.375 4.550 0.002 0.000 0.289 7 Y C 2.628 178.512 175.900 -0.026 0.000 1.146 7 Y CA 2.149 60.241 58.100 -0.014 0.000 1.182 7 Y CB -0.615 37.851 38.460 0.011 0.000 0.983 7 Y HN 0.325 nan 8.280 nan 0.000 0.524 8 T N 0.853 115.435 114.554 0.046 0.000 2.643 8 T HA -0.193 4.158 4.350 0.002 0.000 0.264 8 T C 1.797 176.418 174.700 -0.131 0.000 1.045 8 T CA 1.493 63.599 62.100 0.010 0.000 1.155 8 T CB -0.691 68.263 68.868 0.145 0.000 0.863 8 T HN 0.164 nan 8.240 nan 0.000 0.420 9 L N 1.375 122.548 121.223 -0.083 0.000 2.051 9 L HA -0.116 4.225 4.340 0.002 0.000 0.214 9 L C 2.515 179.287 176.870 -0.164 0.000 1.076 9 L CA 1.673 56.447 54.840 -0.110 0.000 0.758 9 L CB -0.831 41.164 42.059 -0.106 0.000 0.890 9 L HN 0.211 nan 8.230 nan 0.000 0.433 10 R N -1.128 119.259 120.500 -0.188 0.000 2.080 10 R HA -0.184 4.157 4.340 0.002 0.000 0.236 10 R C 2.250 178.414 176.300 -0.226 0.000 1.137 10 R CA 1.555 57.542 56.100 -0.188 0.000 0.943 10 R CB -0.594 29.587 30.300 -0.200 0.000 0.846 10 R HN 0.328 nan 8.270 nan 0.000 0.431 11 L N -0.386 120.588 121.223 -0.415 0.000 2.042 11 L HA -0.142 4.199 4.340 0.002 0.000 0.210 11 L C 2.576 179.216 176.870 -0.385 0.000 1.076 11 L CA 1.559 56.081 54.840 -0.531 0.000 0.749 11 L CB -0.915 40.465 42.059 -1.132 0.000 0.893 11 L HN 0.439 nan 8.230 nan 0.000 0.432 12 G N -0.638 107.983 108.800 -0.299 0.000 2.402 12 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 12 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 12 G C 1.156 176.085 174.900 0.048 0.000 1.162 12 G CA 0.577 45.712 45.100 0.058 0.000 0.777 12 G HN 0.268 nan 8.290 nan 0.000 0.539 13 D N 1.056 121.434 120.400 -0.035 0.000 2.123 13 D HA -0.106 4.535 4.640 0.002 0.000 0.196 13 D C 2.386 178.735 176.300 0.081 0.000 0.992 13 D CA 0.725 54.727 54.000 0.004 0.000 0.833 13 D CB -0.194 40.571 40.800 -0.058 0.000 0.954 13 D HN 0.171 nan 8.370 nan 0.000 0.455 14 N N 0.363 119.099 118.700 0.061 0.000 2.061 14 N HA -0.144 4.597 4.740 0.002 0.000 0.193 14 N C 2.079 177.684 175.510 0.159 0.000 1.030 14 N CA 0.850 53.958 53.050 0.096 0.000 0.856 14 N CB -0.815 37.752 38.487 0.134 0.000 1.023 14 N HN 0.269 nan 8.380 nan 0.000 0.424 15 C N 0.724 120.146 119.300 0.203 0.000 2.453 15 C HA 0.017 4.478 4.460 0.002 0.000 0.277 15 C C 2.814 177.892 174.990 0.146 0.000 1.262 15 C CA -0.109 59.039 59.018 0.217 0.000 1.718 15 C CB -1.207 26.689 27.740 0.260 0.000 2.031 15 C HN 0.377 nan 8.230 nan 0.000 0.480 16 L N 1.021 122.321 121.223 0.129 0.000 2.012 16 L HA -0.100 4.241 4.340 0.002 0.000 0.210 16 L C 2.480 179.395 176.870 0.075 0.000 1.073 16 L CA 2.011 56.910 54.840 0.099 0.000 0.748 16 L CB -0.802 41.322 42.059 0.107 0.000 0.891 16 L HN 0.204 nan 8.230 nan 0.000 0.431 17 V N -0.685 119.281 119.914 0.086 0.000 2.270 17 V HA -0.249 3.872 4.120 0.002 0.000 0.245 17 V C 2.484 178.581 176.094 0.005 0.000 1.043 17 V CA 1.587 63.897 62.300 0.016 0.000 1.014 17 V CB -0.740 31.079 31.823 -0.007 0.000 0.645 17 V HN 0.496 nan 8.190 nan 0.000 0.447 18 L N 0.315 121.559 121.223 0.036 0.000 2.043 18 L HA -0.187 4.154 4.340 0.002 0.000 0.212 18 L C 2.644 179.541 176.870 0.046 0.000 1.075 18 L CA 2.413 57.278 54.840 0.041 0.000 0.752 18 L CB -1.027 41.081 42.059 0.082 0.000 0.891 18 L HN 0.364 nan 8.230 nan 0.000 0.432 19 S N -1.311 114.422 115.700 0.055 0.000 2.359 19 S HA -0.279 4.192 4.470 0.002 0.000 0.222 19 S C 1.978 176.602 174.600 0.040 0.000 1.038 19 S CA 1.597 59.826 58.200 0.049 0.000 1.051 19 S CB -0.294 62.940 63.200 0.056 0.000 0.944 19 S HN 0.616 nan 8.310 nan 0.000 0.433 20 Q N 0.478 120.290 119.800 0.020 0.000 2.133 20 Q HA -0.140 4.201 4.340 0.002 0.000 0.208 20 Q C 2.400 178.408 176.000 0.013 0.000 0.991 20 Q CA 1.325 57.129 55.803 0.003 0.000 0.867 20 Q CB -0.500 28.215 28.738 -0.039 0.000 0.911 20 Q HN 0.416 nan 8.270 nan 0.000 0.417 21 R N 0.409 120.918 120.500 0.016 0.000 2.091 21 R HA -0.063 4.278 4.340 0.002 0.000 0.238 21 R C 2.420 178.804 176.300 0.138 0.000 1.136 21 R CA 0.938 57.062 56.100 0.040 0.000 0.959 21 R CB -0.825 29.497 30.300 0.035 0.000 0.856 21 R HN 0.325 nan 8.270 nan 0.000 0.437 22 L N -0.823 120.489 121.223 0.148 0.000 2.156 22 L HA 0.006 4.347 4.340 0.002 0.000 0.208 22 L C 2.495 179.484 176.870 0.199 0.000 1.095 22 L CA 1.092 56.062 54.840 0.217 0.000 0.770 22 L CB -0.844 41.279 42.059 0.106 0.000 0.914 22 L HN 0.265 nan 8.230 nan 0.000 0.439 23 G N 0.219 109.088 108.800 0.115 0.000 2.513 23 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 23 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 23 G C 1.377 176.342 174.900 0.107 0.000 1.160 23 G CA 0.917 46.072 45.100 0.091 0.000 0.767 23 G HN 0.438 nan 8.290 nan 0.000 0.571 24 E N -0.813 119.434 120.200 0.078 0.000 2.267 24 E HA -0.138 4.214 4.350 0.002 0.000 0.197 24 E C 1.918 178.561 176.600 0.071 0.000 0.998 24 E CA 0.568 56.978 56.400 0.017 0.000 0.830 24 E CB -0.171 29.467 29.700 -0.103 0.000 0.751 24 E HN 0.764 nan 8.360 nan 0.000 0.491 25 W N 0.361 121.722 121.300 0.101 0.000 3.047 25 W HA 0.069 4.730 4.660 0.001 0.000 0.250 25 W C 0.822 177.406 176.519 0.108 0.000 1.314 25 W CA -0.524 56.903 57.345 0.136 0.000 1.540 25 W CB 0.233 29.753 29.460 0.099 0.000 1.127 25 W HN -0.010 nan 8.180 nan 0.000 0.679 26 C N 1.232 120.680 119.300 0.245 0.000 2.648 26 C HA 0.470 4.931 4.460 0.002 0.000 0.415 26 C C 1.703 176.584 174.990 -0.181 0.000 1.366 26 C CA 1.163 60.223 59.018 0.069 0.000 1.756 26 C CB -0.638 27.127 27.740 0.042 0.000 2.549 26 C HN 0.804 nan 8.230 nan 0.000 0.597 27 G N 4.962 113.634 108.800 -0.213 0.000 2.199 27 G HA2 -0.187 3.774 3.960 0.002 0.000 0.254 27 G HA3 -0.187 3.774 3.960 0.002 0.000 0.254 27 G C 0.388 175.015 174.900 -0.454 0.000 0.982 27 G CA 0.582 45.444 45.100 -0.397 0.000 0.632 27 G HN 0.944 nan 8.290 nan 0.000 0.529 28 H N -0.120 119.019 119.070 0.116 0.000 2.923 28 H HA 0.604 5.161 4.556 0.002 0.000 0.268 28 H C 1.503 176.977 175.328 0.244 0.000 1.148 28 H CA 0.332 56.454 56.048 0.123 0.000 1.146 28 H CB 0.267 30.047 29.762 0.029 0.000 1.607 28 H HN 0.708 nan 8.280 nan 0.000 0.566 29 A N 2.289 125.276 122.820 0.279 0.000 2.406 29 A HA 0.228 4.549 4.320 0.002 0.000 0.243 29 A C -0.918 176.663 177.584 -0.006 0.000 1.082 29 A CA -0.892 51.229 52.037 0.140 0.000 0.786 29 A CB 0.372 19.361 19.000 -0.018 0.000 1.029 29 A HN -0.007 nan 8.150 nan 0.000 0.495 30 P HA -0.088 nan 4.420 nan 0.000 0.217 30 P C -0.072 177.154 177.300 -0.124 0.000 1.148 30 P CA 1.512 64.491 63.100 -0.203 0.000 0.828 30 P CB 0.175 31.608 31.700 -0.446 0.000 0.783 31 E N -2.934 117.190 120.200 -0.126 0.000 2.446 31 E HA 0.274 4.625 4.350 0.002 0.000 0.276 31 E C 0.296 176.885 176.600 -0.019 0.000 0.969 31 E CA -0.867 55.509 56.400 -0.040 0.000 0.800 31 E CB 0.654 30.355 29.700 0.002 0.000 1.341 31 E HN -0.243 nan 8.360 nan 0.000 0.460 32 L N 0.885 122.111 121.223 0.006 0.000 2.131 32 L HA -0.173 4.169 4.340 0.002 0.000 0.210 32 L C 1.330 178.220 176.870 0.033 0.000 1.092 32 L CA 1.678 56.526 54.840 0.014 0.000 0.759 32 L CB -0.075 41.993 42.059 0.015 0.000 0.903 32 L HN 0.643 nan 8.230 nan 0.000 0.435 33 E N -0.138 120.096 120.200 0.058 0.000 2.204 33 E HA -0.158 4.193 4.350 0.002 0.000 0.194 33 E C 1.993 178.676 176.600 0.139 0.000 0.989 33 E CA 0.993 57.454 56.400 0.101 0.000 0.824 33 E CB -0.006 29.775 29.700 0.135 0.000 0.756 33 E HN 0.487 nan 8.360 nan 0.000 0.477 34 I N 0.448 121.083 120.570 0.109 0.000 2.400 34 I HA -0.173 3.998 4.170 0.002 0.000 0.248 34 I C 1.941 178.073 176.117 0.024 0.000 1.109 34 I CA 0.660 62.027 61.300 0.111 0.000 1.425 34 I CB -0.082 37.848 38.000 -0.117 0.000 1.094 34 I HN 0.031 nan 8.210 nan 0.000 0.425 35 D N 0.966 121.366 120.400 -0.000 0.000 2.160 35 D HA -0.246 4.395 4.640 0.002 0.000 0.189 35 D C 2.098 178.401 176.300 0.005 0.000 1.003 35 D CA 1.734 55.742 54.000 0.014 0.000 0.846 35 D CB -0.133 40.675 40.800 0.013 0.000 0.949 35 D HN 0.157 nan 8.370 nan 0.000 0.446 36 L N 0.630 121.858 121.223 0.008 0.000 2.141 36 L HA -0.057 4.284 4.340 0.002 0.000 0.209 36 L C 2.173 179.024 176.870 -0.032 0.000 1.094 36 L CA 1.886 56.725 54.840 -0.001 0.000 0.763 36 L CB -0.574 41.494 42.059 0.015 0.000 0.908 36 L HN -0.023 nan 8.230 nan 0.000 0.437 37 A N -0.444 122.345 122.820 -0.053 0.000 1.873 37 A HA -0.144 4.178 4.320 0.002 0.000 0.215 37 A C 2.242 179.641 177.584 -0.307 0.000 1.186 37 A CA 1.909 53.823 52.037 -0.205 0.000 0.616 37 A CB -0.868 17.972 19.000 -0.266 0.000 0.823 37 A HN 0.471 nan 8.150 nan 0.000 0.442 38 L N -0.818 120.272 121.223 -0.221 0.000 2.083 38 L HA -0.184 4.157 4.340 0.002 0.000 0.209 38 L C 3.096 179.923 176.870 -0.071 0.000 1.083 38 L CA 0.962 55.708 54.840 -0.157 0.000 0.752 38 L CB -0.552 41.465 42.059 -0.069 0.000 0.899 38 L HN 0.463 nan 8.230 nan 0.000 0.433 39 A N 0.418 123.217 122.820 -0.036 0.000 1.877 39 A HA -0.269 4.052 4.320 0.002 0.000 0.216 39 A C 2.050 179.621 177.584 -0.021 0.000 1.186 39 A CA 2.144 54.176 52.037 -0.009 0.000 0.620 39 A CB -0.769 18.232 19.000 0.001 0.000 0.822 39 A HN 0.458 nan 8.150 nan 0.000 0.443 40 N N 0.050 118.726 118.700 -0.039 0.000 2.104 40 N HA -0.145 4.596 4.740 0.002 0.000 0.190 40 N C 1.415 176.928 175.510 0.005 0.000 1.024 40 N CA 2.016 55.052 53.050 -0.024 0.000 0.853 40 N CB -0.413 38.053 38.487 -0.035 0.000 1.008 40 N HN 0.535 nan 8.380 nan 0.000 0.424 41 I N -0.390 120.150 120.570 -0.050 0.000 2.163 41 I HA -0.092 4.079 4.170 0.002 0.000 0.240 41 I C 2.443 178.513 176.117 -0.078 0.000 1.081 41 I CA 1.241 62.486 61.300 -0.092 0.000 1.353 41 I CB -0.836 36.994 38.000 -0.282 0.000 1.054 41 I HN 0.220 nan 8.210 nan 0.000 0.407 42 G N 1.130 109.899 108.800 -0.050 0.000 2.469 42 G HA2 -0.285 3.677 3.960 0.002 0.000 0.219 42 G HA3 -0.285 3.677 3.960 0.002 0.000 0.219 42 G C 1.648 176.561 174.900 0.021 0.000 1.150 42 G CA 0.887 45.985 45.100 -0.003 0.000 0.763 42 G HN 0.231 nan 8.290 nan 0.000 0.561 43 L N 1.031 122.267 121.223 0.021 0.000 2.027 43 L HA -0.001 4.341 4.340 0.002 0.000 0.206 43 L C 2.226 179.119 176.870 0.039 0.000 1.074 43 L CA 2.036 56.893 54.840 0.028 0.000 0.745 43 L CB -0.691 41.377 42.059 0.016 0.000 0.898 43 L HN 0.124 nan 8.230 nan 0.000 0.433 44 D N -0.393 120.047 120.400 0.066 0.000 2.106 44 D HA -0.240 4.401 4.640 0.002 0.000 0.191 44 D C 2.336 178.691 176.300 0.091 0.000 0.997 44 D CA 1.817 55.875 54.000 0.096 0.000 0.834 44 D CB -0.310 40.645 40.800 0.258 0.000 0.956 44 D HN 0.353 nan 8.370 nan 0.000 0.448 45 L N 0.171 121.453 121.223 0.098 0.000 2.046 45 L HA -0.175 4.166 4.340 0.002 0.000 0.208 45 L C 2.507 179.434 176.870 0.095 0.000 1.077 45 L CA 0.468 55.370 54.840 0.102 0.000 0.747 45 L CB -0.344 41.765 42.059 0.083 0.000 0.896 45 L HN 0.066 nan 8.230 nan 0.000 0.432 46 L N 0.122 121.388 121.223 0.071 0.000 2.046 46 L HA -0.073 4.268 4.340 0.002 0.000 0.208 46 L C 2.333 179.237 176.870 0.056 0.000 1.077 46 L CA 2.088 56.969 54.840 0.067 0.000 0.747 46 L CB -1.091 41.002 42.059 0.057 0.000 0.896 46 L HN 0.136 nan 8.230 nan 0.000 0.432 47 G N -1.327 107.493 108.800 0.033 0.000 2.446 47 G HA2 -0.307 3.655 3.960 0.002 0.000 0.217 47 G HA3 -0.307 3.655 3.960 0.002 0.000 0.217 47 G C 1.454 176.341 174.900 -0.022 0.000 1.168 47 G CA 0.857 45.958 45.100 0.000 0.000 0.771 47 G HN 0.539 nan 8.290 nan 0.000 0.551 48 Q N 0.209 120.002 119.800 -0.011 0.000 2.061 48 Q HA -0.071 4.270 4.340 0.002 0.000 0.204 48 Q C 3.061 179.128 176.000 0.111 0.000 0.984 48 Q CA 1.410 57.197 55.803 -0.028 0.000 0.846 48 Q CB -0.345 28.425 28.738 0.054 0.000 0.902 48 Q HN 0.472 nan 8.270 nan 0.000 0.421 49 A N 1.414 124.343 122.820 0.183 0.000 1.892 49 A HA -0.266 4.055 4.320 0.002 0.000 0.218 49 A C 2.013 179.688 177.584 0.152 0.000 1.188 49 A CA 1.764 53.926 52.037 0.208 0.000 0.631 49 A CB -0.578 18.508 19.000 0.143 0.000 0.822 49 A HN 0.259 nan 8.150 nan 0.000 0.447 50 R N -0.414 120.138 120.500 0.087 0.000 2.105 50 R HA -0.154 4.187 4.340 0.002 0.000 0.239 50 R C 2.056 178.381 176.300 0.042 0.000 1.135 50 R CA 1.712 57.852 56.100 0.066 0.000 0.967 50 R CB -0.535 29.793 30.300 0.045 0.000 0.861 50 R HN 0.734 nan 8.270 nan 0.000 0.442 51 N N -0.180 118.503 118.700 -0.028 0.000 2.080 51 N HA -0.124 4.617 4.740 0.002 0.000 0.189 51 N C 1.527 177.011 175.510 -0.043 0.000 1.036 51 N CA 1.033 54.013 53.050 -0.117 0.000 0.846 51 N CB -0.172 38.129 38.487 -0.309 0.000 1.015 51 N HN 0.025 nan 8.380 nan 0.000 0.423 52 F N 1.048 121.041 119.950 0.072 0.000 2.134 52 F HA -0.080 4.448 4.527 0.002 0.000 0.299 52 F C 1.974 177.839 175.800 0.109 0.000 1.097 52 F CA 0.683 58.753 58.000 0.116 0.000 1.264 52 F CB -0.533 38.524 39.000 0.094 0.000 1.001 52 F HN -0.013 nan 8.300 nan 0.000 0.479 53 L N -0.526 120.850 121.223 0.254 0.000 2.017 53 L HA -0.206 4.135 4.340 0.002 0.000 0.208 53 L C 2.480 179.425 176.870 0.125 0.000 1.073 53 L CA 1.696 56.621 54.840 0.141 0.000 0.745 53 L CB -1.286 40.829 42.059 0.094 0.000 0.894 53 L HN -0.024 nan 8.230 nan 0.000 0.432 54 S N -1.813 113.964 115.700 0.128 0.000 2.399 54 S HA -0.230 4.242 4.470 0.002 0.000 0.231 54 S C 1.896 176.601 174.600 0.175 0.000 1.022 54 S CA 1.051 59.322 58.200 0.119 0.000 0.983 54 S CB -0.540 62.714 63.200 0.090 0.000 0.803 54 S HN 0.419 nan 8.310 nan 0.000 0.480 55 Y N 2.437 122.773 120.300 0.060 0.000 2.242 55 Y HA 0.039 4.590 4.550 0.002 0.000 0.291 55 Y C 2.414 178.360 175.900 0.077 0.000 1.137 55 Y CA 0.456 58.598 58.100 0.070 0.000 1.181 55 Y CB -1.019 37.500 38.460 0.098 0.000 0.989 55 Y HN 0.200 nan 8.280 nan 0.000 0.527 56 A N 0.427 123.250 122.820 0.005 0.000 1.877 56 A HA -0.088 4.234 4.320 0.002 0.000 0.216 56 A C 2.501 180.037 177.584 -0.079 0.000 1.186 56 A CA 2.037 54.013 52.037 -0.101 0.000 0.620 56 A CB -1.474 17.511 19.000 -0.024 0.000 0.822 56 A HN 0.533 nan 8.150 nan 0.000 0.443 57 A N -0.441 122.372 122.820 -0.011 0.000 1.883 57 A HA -0.229 4.092 4.320 0.002 0.000 0.217 57 A C 2.031 179.613 177.584 -0.004 0.000 1.186 57 A CA 1.951 53.990 52.037 0.003 0.000 0.624 57 A CB -0.618 18.403 19.000 0.035 0.000 0.822 57 A HN 0.668 nan 8.150 nan 0.000 0.444 58 E N -0.280 119.926 120.200 0.010 0.000 2.038 58 E HA -0.180 4.171 4.350 0.002 0.000 0.195 58 E C 1.986 178.563 176.600 -0.039 0.000 1.000 58 E CA 1.247 57.661 56.400 0.023 0.000 0.803 58 E CB -0.233 29.537 29.700 0.117 0.000 0.750 58 E HN 0.629 nan 8.360 nan 0.000 0.448 59 L N 0.146 121.273 121.223 -0.159 0.000 2.042 59 L HA -0.213 4.128 4.340 0.002 0.000 0.210 59 L C 2.550 179.364 176.870 -0.094 0.000 1.076 59 L CA 1.264 55.991 54.840 -0.189 0.000 0.749 59 L CB -0.399 41.450 42.059 -0.351 0.000 0.893 59 L HN 0.223 nan 8.230 nan 0.000 0.432 60 A N -0.806 121.969 122.820 -0.074 0.000 2.016 60 A HA 0.165 4.486 4.320 0.002 0.000 0.217 60 A C 1.881 179.454 177.584 -0.019 0.000 1.162 60 A CA 0.960 52.973 52.037 -0.040 0.000 0.662 60 A CB -0.465 18.515 19.000 -0.033 0.000 0.812 60 A HN 0.540 nan 8.150 nan 0.000 0.450 61 G N -0.407 108.385 108.800 -0.013 0.000 2.155 61 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 61 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 61 G C -0.137 174.768 174.900 0.007 0.000 0.983 61 G CA 0.731 45.832 45.100 0.001 0.000 0.676 61 G HN 1.122 nan 8.290 nan 0.000 0.528 62 E N -1.362 118.843 120.200 0.007 0.000 2.383 62 E HA 0.666 5.017 4.350 0.002 0.000 0.275 62 E C 0.625 177.237 176.600 0.019 0.000 0.918 62 E CA -0.619 55.789 56.400 0.014 0.000 0.764 62 E CB 1.680 31.387 29.700 0.013 0.000 1.252 62 E HN 1.749 nan 8.360 nan 0.000 0.449 63 G N 1.840 110.657 108.800 0.028 0.000 2.752 63 G HA2 -0.056 3.905 3.960 0.002 0.000 0.234 63 G HA3 -0.056 3.905 3.960 0.002 0.000 0.234 63 G C -0.760 174.167 174.900 0.044 0.000 1.367 63 G CA 0.309 45.432 45.100 0.039 0.000 0.879 63 G HN 1.118 nan 8.290 nan 0.000 0.563 64 D N -2.664 117.771 120.400 0.058 0.000 2.759 64 D HA 0.490 5.131 4.640 0.002 0.000 0.321 64 D C 1.221 177.571 176.300 0.082 0.000 1.267 64 D CA 0.107 54.147 54.000 0.067 0.000 0.933 64 D CB 0.129 40.971 40.800 0.070 0.000 1.431 64 D HN 0.754 nan 8.370 nan 0.000 0.504 65 E N -0.141 120.113 120.200 0.091 0.000 2.169 65 E HA -0.337 4.014 4.350 0.002 0.000 0.202 65 E C 0.510 177.204 176.600 0.155 0.000 1.016 65 E CA 1.670 58.134 56.400 0.106 0.000 0.817 65 E CB -0.339 29.426 29.700 0.108 0.000 0.736 65 E HN 0.369 nan 8.360 nan 0.000 0.462 66 D N 0.537 121.052 120.400 0.191 0.000 2.137 66 D HA -0.102 4.539 4.640 0.002 0.000 0.202 66 D C 2.344 178.844 176.300 0.334 0.000 0.970 66 D CA 2.249 56.440 54.000 0.318 0.000 0.837 66 D CB -0.438 40.485 40.800 0.205 0.000 0.981 66 D HN 0.463 nan 8.370 nan 0.000 0.475 67 T N -0.561 114.109 114.554 0.193 0.000 2.788 67 T HA -0.089 4.262 4.350 0.002 0.000 0.268 67 T C 2.281 177.059 174.700 0.130 0.000 1.044 67 T CA 0.718 62.913 62.100 0.158 0.000 1.139 67 T CB -0.614 68.314 68.868 0.100 0.000 0.867 67 T HN 0.101 nan 8.240 nan 0.000 0.454 68 L N 0.551 121.824 121.223 0.083 0.000 2.201 68 L HA 0.138 4.479 4.340 0.002 0.000 0.212 68 L C 3.175 180.016 176.870 -0.048 0.000 1.105 68 L CA 1.105 55.944 54.840 -0.002 0.000 0.775 68 L CB -0.574 41.465 42.059 -0.034 0.000 0.913 68 L HN 0.450 nan 8.230 nan 0.000 0.440 69 A N -1.199 121.625 122.820 0.008 0.000 1.997 69 A HA 0.064 4.385 4.320 0.002 0.000 0.212 69 A C 1.719 179.169 177.584 -0.223 0.000 1.178 69 A CA 0.530 52.487 52.037 -0.133 0.000 0.698 69 A CB -0.158 18.657 19.000 -0.309 0.000 0.842 69 A HN 0.301 nan 8.150 nan 0.000 0.458 70 F N -0.241 119.782 119.950 0.121 0.000 2.694 70 F HA 0.088 4.616 4.527 0.002 0.000 0.292 70 F C 2.083 177.942 175.800 0.097 0.000 1.121 70 F CA 1.308 59.365 58.000 0.096 0.000 1.352 70 F CB 0.440 39.468 39.000 0.046 0.000 1.107 70 F HN 0.215 nan 8.300 nan 0.000 0.597 71 T N -2.027 112.668 114.554 0.235 0.000 3.174 71 T HA 0.362 4.713 4.350 0.002 0.000 0.269 71 T C 0.458 175.239 174.700 0.135 0.000 1.017 71 T CA -0.331 61.868 62.100 0.165 0.000 0.899 71 T CB -0.142 68.807 68.868 0.135 0.000 1.077 71 T HN -0.069 nan 8.240 nan 0.000 0.552 72 R N 1.765 122.367 120.500 0.170 0.000 2.604 72 R HA 0.567 4.908 4.340 0.002 0.000 0.287 72 R C -0.693 175.751 176.300 0.241 0.000 0.970 72 R CA -0.757 55.449 56.100 0.178 0.000 0.946 72 R CB 1.168 31.537 30.300 0.116 0.000 1.127 72 R HN 0.490 nan 8.270 nan 0.000 0.473 73 D N -0.558 119.953 120.400 0.184 0.000 2.478 73 D HA -0.033 4.608 4.640 0.002 0.000 0.263 73 D C 0.808 177.210 176.300 0.171 0.000 1.153 73 D CA -0.662 53.418 54.000 0.133 0.000 1.038 73 D CB 0.562 41.410 40.800 0.080 0.000 1.120 73 D HN 0.627 nan 8.370 nan 0.000 0.564 74 E N -0.489 119.748 120.200 0.060 0.000 2.267 74 E HA -0.252 4.099 4.350 0.002 0.000 0.197 74 E C 1.404 178.141 176.600 0.228 0.000 0.998 74 E CA 0.577 57.007 56.400 0.049 0.000 0.830 74 E CB -0.041 29.637 29.700 -0.037 0.000 0.751 74 E HN 0.206 nan 8.360 nan 0.000 0.491 75 R N 0.346 120.948 120.500 0.171 0.000 2.235 75 R HA 0.018 4.359 4.340 0.002 0.000 0.213 75 R C 1.714 178.102 176.300 0.147 0.000 1.059 75 R CA 1.033 57.219 56.100 0.143 0.000 0.997 75 R CB 0.012 30.360 30.300 0.081 0.000 0.884 75 R HN 0.504 nan 8.270 nan 0.000 0.462 76 Q N -1.563 118.349 119.800 0.188 0.000 2.350 76 Q HA 0.162 4.503 4.340 0.002 0.000 0.225 76 Q C 0.003 176.095 176.000 0.153 0.000 0.878 76 Q CA -0.259 55.624 55.803 0.133 0.000 0.935 76 Q CB 0.399 29.191 28.738 0.091 0.000 1.099 76 Q HN 0.081 nan 8.270 nan 0.000 0.527 77 F N 1.546 121.558 119.950 0.104 0.000 2.545 77 F HA -0.092 4.436 4.527 0.002 0.000 0.348 77 F C 1.056 177.000 175.800 0.241 0.000 1.163 77 F CA 0.931 58.997 58.000 0.110 0.000 1.331 77 F CB 0.840 39.822 39.000 -0.030 0.000 1.138 77 F HN -0.052 nan 8.300 nan 0.000 0.602 78 S N 0.639 116.475 115.700 0.227 0.000 3.025 78 S HA 0.137 4.608 4.470 0.002 0.000 0.251 78 S C -0.549 174.119 174.600 0.113 0.000 0.954 78 S CA -0.971 57.311 58.200 0.137 0.000 1.092 78 S CB -0.790 62.410 63.200 -0.000 0.000 1.079 78 S HN 0.631 nan 8.310 nan 0.000 0.543 79 N N 1.745 120.579 118.700 0.224 0.000 2.444 79 N HA 0.255 4.996 4.740 0.002 0.000 0.255 79 N C 0.003 175.545 175.510 0.055 0.000 1.255 79 N CA -0.452 52.662 53.050 0.107 0.000 0.933 79 N CB 0.676 39.229 38.487 0.111 0.000 1.143 79 N HN 0.304 nan 8.380 nan 0.000 0.453 80 L N 0.620 121.791 121.223 -0.086 0.000 2.473 80 L HA 0.010 4.351 4.340 0.002 0.000 0.268 80 L C 2.020 178.808 176.870 -0.137 0.000 1.215 80 L CA -0.406 54.323 54.840 -0.185 0.000 0.823 80 L CB 0.314 42.142 42.059 -0.384 0.000 1.099 80 L HN 0.481 nan 8.230 nan 0.000 0.483 81 L N 0.945 122.073 121.223 -0.159 0.000 2.141 81 L HA -0.191 4.150 4.340 0.002 0.000 0.209 81 L C 2.144 178.785 176.870 -0.380 0.000 1.094 81 L CA 0.411 55.134 54.840 -0.195 0.000 0.763 81 L CB -0.352 41.637 42.059 -0.116 0.000 0.908 81 L HN 0.583 nan 8.230 nan 0.000 0.437 82 L N 0.264 121.287 121.223 -0.333 0.000 2.081 82 L HA -0.183 4.158 4.340 0.002 0.000 0.212 82 L C 2.535 179.261 176.870 -0.241 0.000 1.080 82 L CA 2.095 56.754 54.840 -0.302 0.000 0.754 82 L CB -0.566 41.345 42.059 -0.247 0.000 0.893 82 L HN 0.262 nan 8.230 nan 0.000 0.433 83 V N -2.217 117.579 119.914 -0.198 0.000 2.951 83 V HA -0.084 4.037 4.120 0.002 0.000 0.255 83 V C 2.028 178.039 176.094 -0.138 0.000 1.088 83 V CA 1.226 63.450 62.300 -0.127 0.000 1.109 83 V CB -0.958 30.822 31.823 -0.072 0.000 0.724 83 V HN 0.708 nan 8.190 nan 0.000 0.471 84 E N -0.119 119.974 120.200 -0.178 0.000 2.481 84 E HA -0.021 4.331 4.350 0.002 0.000 0.195 84 E C 0.538 177.007 176.600 -0.217 0.000 1.047 84 E CA -0.288 56.007 56.400 -0.174 0.000 0.867 84 E CB -0.156 29.448 29.700 -0.160 0.000 0.858 84 E HN 0.593 nan 8.360 nan 0.000 0.513 85 Q N 2.199 121.830 119.800 -0.281 0.000 2.428 85 Q HA 0.141 4.482 4.340 0.002 0.000 0.276 85 Q C -2.118 173.683 176.000 -0.332 0.000 1.059 85 Q CA -1.697 53.901 55.803 -0.341 0.000 0.923 85 Q CB -0.075 28.483 28.738 -0.300 0.000 1.283 85 Q HN 0.172 nan 8.270 nan 0.000 0.447 86 P HA 0.117 nan 4.420 nan 0.000 0.274 86 P C 0.327 177.535 177.300 -0.153 0.000 1.231 86 P CA -0.360 62.538 63.100 -0.336 0.000 0.790 86 P CB 0.579 32.042 31.700 -0.395 0.000 0.951 87 N N 1.095 119.734 118.700 -0.102 0.000 2.094 87 N HA -0.136 4.605 4.740 0.002 0.000 0.191 87 N C 1.386 176.942 175.510 0.078 0.000 1.023 87 N CA 1.780 54.855 53.050 0.041 0.000 0.857 87 N CB -0.988 37.459 38.487 -0.065 0.000 1.013 87 N HN 0.731 nan 8.380 nan 0.000 0.426 88 G N 0.987 109.773 108.800 -0.024 0.000 2.575 88 G HA2 -0.366 3.595 3.960 0.002 0.000 0.267 88 G HA3 -0.366 3.595 3.960 0.002 0.000 0.267 88 G C 0.092 175.045 174.900 0.089 0.000 1.264 88 G CA 0.434 45.543 45.100 0.014 0.000 0.935 88 G HN 0.664 nan 8.290 nan 0.000 0.568 89 N N -1.033 117.748 118.700 0.135 0.000 2.328 89 N HA 0.460 5.202 4.740 0.002 0.000 0.277 89 N C 1.125 176.883 175.510 0.414 0.000 1.286 89 N CA 0.455 53.656 53.050 0.252 0.000 0.949 89 N CB -0.020 38.570 38.487 0.170 0.000 1.136 89 N HN 0.667 nan 8.380 nan 0.000 0.550 90 F N -0.745 119.344 119.950 0.231 0.000 2.293 90 F HA 0.140 4.669 4.527 0.002 0.000 0.300 90 F C 2.186 177.940 175.800 -0.078 0.000 1.086 90 F CA 1.153 59.157 58.000 0.007 0.000 1.375 90 F CB -0.720 38.155 39.000 -0.208 0.000 1.045 90 F HN 0.587 nan 8.300 nan 0.000 0.516 91 A N 0.058 122.836 122.820 -0.070 0.000 1.873 91 A HA -0.163 4.158 4.320 0.002 0.000 0.215 91 A C 2.053 179.549 177.584 -0.147 0.000 1.186 91 A CA 1.774 53.716 52.037 -0.157 0.000 0.616 91 A CB -0.961 18.022 19.000 -0.029 0.000 0.823 91 A HN 0.391 nan 8.150 nan 0.000 0.442 92 D N -0.328 120.054 120.400 -0.030 0.000 2.182 92 D HA -0.118 4.523 4.640 0.002 0.000 0.201 92 D C 1.860 178.141 176.300 -0.032 0.000 0.986 92 D CA 1.877 55.875 54.000 -0.003 0.000 0.847 92 D CB -0.531 40.299 40.800 0.050 0.000 0.942 92 D HN 0.431 nan 8.370 nan 0.000 0.467 93 T N 1.356 115.887 114.554 -0.039 0.000 2.770 93 T HA -0.060 4.292 4.350 0.002 0.000 0.263 93 T C 2.062 176.612 174.700 -0.250 0.000 1.039 93 T CA 0.190 62.246 62.100 -0.073 0.000 1.142 93 T CB 0.108 68.956 68.868 -0.032 0.000 0.868 93 T HN 0.036 nan 8.240 nan 0.000 0.435 94 I N 2.015 122.294 120.570 -0.485 0.000 2.142 94 I HA -0.133 4.038 4.170 0.002 0.000 0.240 94 I C 2.964 178.942 176.117 -0.232 0.000 1.078 94 I CA 1.236 62.276 61.300 -0.432 0.000 1.343 94 I CB -1.688 35.944 38.000 -0.614 0.000 1.046 94 I HN 0.181 nan 8.210 nan 0.000 0.405 95 A N 0.678 123.346 122.820 -0.253 0.000 1.892 95 A HA -0.282 4.039 4.320 0.002 0.000 0.218 95 A C 2.575 179.859 177.584 -0.500 0.000 1.188 95 A CA 2.221 54.040 52.037 -0.363 0.000 0.631 95 A CB -0.764 18.075 19.000 -0.267 0.000 0.822 95 A HN 0.414 nan 8.150 nan 0.000 0.447 96 R N -1.044 119.316 120.500 -0.233 0.000 2.070 96 R HA -0.217 4.124 4.340 0.002 0.000 0.233 96 R C 2.414 178.694 176.300 -0.032 0.000 1.137 96 R CA 1.960 57.998 56.100 -0.103 0.000 0.945 96 R CB -0.363 29.915 30.300 -0.037 0.000 0.845 96 R HN 0.512 nan 8.270 nan 0.000 0.430 97 Q N -0.146 119.648 119.800 -0.010 0.000 2.045 97 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 97 Q C 1.815 177.923 176.000 0.180 0.000 0.991 97 Q CA 2.160 58.016 55.803 0.089 0.000 0.851 97 Q CB -0.742 28.055 28.738 0.098 0.000 0.911 97 Q HN 0.504 nan 8.270 nan 0.000 0.418 98 Y N -0.195 120.105 120.300 -0.000 0.000 2.128 98 Y HA -0.250 4.302 4.550 0.003 0.000 0.284 98 Y C 1.682 177.745 175.900 0.272 0.000 1.154 98 Y CA 1.813 59.956 58.100 0.072 0.000 1.149 98 Y CB -0.581 37.854 38.460 -0.042 0.000 0.976 98 Y HN 0.182 nan 8.280 nan 0.000 0.505 99 F N -0.386 119.650 119.950 0.144 0.000 2.216 99 F HA -0.231 4.297 4.527 0.002 0.000 0.300 99 F C 2.338 178.304 175.800 0.278 0.000 1.085 99 F CA 0.572 58.738 58.000 0.276 0.000 1.326 99 F CB -1.100 38.115 39.000 0.359 0.000 1.027 99 F HN 0.103 nan 8.300 nan 0.000 0.497 100 I N -0.069 120.680 120.570 0.299 0.000 2.353 100 I HA -0.182 3.989 4.170 0.002 0.000 0.248 100 I C 1.894 178.155 176.117 0.240 0.000 1.119 100 I CA 1.160 62.555 61.300 0.159 0.000 1.417 100 I CB -1.039 36.999 38.000 0.063 0.000 1.078 100 I HN 0.073 nan 8.210 nan 0.000 0.421 101 D N 1.178 121.758 120.400 0.299 0.000 2.103 101 D HA -0.051 4.590 4.640 0.002 0.000 0.199 101 D C 2.300 178.795 176.300 0.324 0.000 0.978 101 D CA 1.427 55.654 54.000 0.378 0.000 0.829 101 D CB -0.085 40.948 40.800 0.388 0.000 0.981 101 D HN 0.214 nan 8.370 nan 0.000 0.464 102 A N 0.501 123.437 122.820 0.193 0.000 1.927 102 A HA -0.213 4.108 4.320 0.002 0.000 0.220 102 A C 2.133 179.958 177.584 0.403 0.000 1.185 102 A CA 1.703 53.824 52.037 0.139 0.000 0.639 102 A CB -1.253 17.591 19.000 -0.259 0.000 0.820 102 A HN 0.432 nan 8.150 nan 0.000 0.451 103 W N -0.378 121.134 121.300 0.353 0.000 2.436 103 W HA -0.074 4.587 4.660 0.002 0.000 0.284 103 W C 2.107 178.647 176.519 0.036 0.000 1.225 103 W CA 1.774 59.243 57.345 0.208 0.000 1.271 103 W CB -0.337 29.084 29.460 -0.065 0.000 1.114 103 W HN 0.586 nan 8.180 nan 0.000 0.559 104 H N -1.579 117.559 119.070 0.113 0.000 2.357 104 H HA -0.158 4.399 4.556 0.002 0.000 0.301 104 H C 2.212 177.482 175.328 -0.097 0.000 1.082 104 H CA 1.764 57.711 56.048 -0.169 0.000 1.342 104 H CB -0.066 29.845 29.762 0.249 0.000 1.389 104 H HN -0.075 nan 8.280 nan 0.000 0.511 105 V N 0.703 120.757 119.914 0.233 0.000 2.343 105 V HA -0.270 3.851 4.120 0.002 0.000 0.247 105 V C 2.545 178.683 176.094 0.074 0.000 1.051 105 V CA 1.637 64.047 62.300 0.184 0.000 1.036 105 V CB -0.726 31.205 31.823 0.180 0.000 0.654 105 V HN 0.537 nan 8.190 nan 0.000 0.451 106 A N -0.276 122.554 122.820 0.016 0.000 1.873 106 A HA -0.143 4.178 4.320 0.002 0.000 0.215 106 A C 2.130 179.609 177.584 -0.175 0.000 1.186 106 A CA 1.924 53.938 52.037 -0.038 0.000 0.616 106 A CB -0.535 18.481 19.000 0.026 0.000 0.823 106 A HN 0.438 nan 8.150 nan 0.000 0.442 107 L N -1.091 119.864 121.223 -0.446 0.000 1.961 107 L HA -0.101 4.240 4.340 0.002 0.000 0.210 107 L C 2.226 178.919 176.870 -0.295 0.000 1.072 107 L CA 2.226 56.712 54.840 -0.591 0.000 0.749 107 L CB -0.914 40.430 42.059 -1.192 0.000 0.889 107 L HN 0.327 nan 8.230 nan 0.000 0.432 108 F N 0.039 119.954 119.950 -0.059 0.000 2.161 108 F HA -0.183 4.345 4.527 0.002 0.000 0.300 108 F C 2.449 178.254 175.800 0.008 0.000 1.089 108 F CA 1.466 59.469 58.000 0.005 0.000 1.282 108 F CB -1.888 37.129 39.000 0.029 0.000 1.010 108 F HN 0.103 nan 8.300 nan 0.000 0.485 109 T N 0.737 115.387 114.554 0.160 0.000 2.536 109 T HA -0.263 4.088 4.350 0.002 0.000 0.263 109 T C 2.146 176.887 174.700 0.069 0.000 1.115 109 T CA 1.900 64.056 62.100 0.093 0.000 1.180 109 T CB -0.341 68.562 68.868 0.058 0.000 0.864 109 T HN 0.166 nan 8.240 nan 0.000 0.419 110 R N 0.500 121.022 120.500 0.036 0.000 2.120 110 R HA 0.007 4.348 4.340 0.002 0.000 0.234 110 R C 2.388 178.718 176.300 0.051 0.000 1.123 110 R CA 0.863 56.980 56.100 0.027 0.000 0.975 110 R CB -0.803 29.497 30.300 -0.001 0.000 0.866 110 R HN 0.292 nan 8.270 nan 0.000 0.446 111 L N 1.569 122.842 121.223 0.083 0.000 2.179 111 L HA -0.033 4.309 4.340 0.002 0.000 0.208 111 L C 2.399 179.355 176.870 0.143 0.000 1.096 111 L CA 1.186 56.108 54.840 0.136 0.000 0.779 111 L CB -0.365 41.816 42.059 0.204 0.000 0.922 111 L HN 0.121 nan 8.230 nan 0.000 0.443 112 M N -1.635 118.043 119.600 0.131 0.000 2.346 112 M HA -0.070 4.411 4.480 0.002 0.000 0.263 112 M C 1.740 178.073 176.300 0.055 0.000 1.064 112 M CA 1.959 57.308 55.300 0.081 0.000 1.083 112 M CB -1.409 31.226 32.600 0.058 0.000 1.399 112 M HN 0.248 nan 8.290 nan 0.000 0.435 113 E N 1.407 121.640 120.200 0.054 0.000 2.511 113 E HA 0.132 4.484 4.350 0.002 0.000 0.196 113 E C 0.986 177.608 176.600 0.036 0.000 1.066 113 E CA 0.625 57.047 56.400 0.037 0.000 0.871 113 E CB -0.541 29.177 29.700 0.030 0.000 0.863 113 E HN 0.646 nan 8.360 nan 0.000 0.520 114 S N -0.822 114.909 115.700 0.052 0.000 2.566 114 S HA 0.330 4.801 4.470 0.002 0.000 0.280 114 S C 1.517 176.139 174.600 0.035 0.000 1.343 114 S CA 0.574 58.805 58.200 0.051 0.000 1.036 114 S CB 1.054 64.305 63.200 0.085 0.000 0.866 114 S HN 0.719 nan 8.310 nan 0.000 0.526 115 R N 1.925 122.442 120.500 0.028 0.000 2.334 115 R HA 0.200 4.541 4.340 0.002 0.000 0.220 115 R C 0.426 176.747 176.300 0.036 0.000 0.917 115 R CA 0.678 56.793 56.100 0.024 0.000 1.073 115 R CB -0.857 29.452 30.300 0.015 0.000 1.056 115 R HN 0.841 nan 8.270 nan 0.000 0.506 116 D N 0.534 120.966 120.400 0.054 0.000 2.317 116 D HA 0.149 4.790 4.640 0.002 0.000 0.234 116 D C -1.687 174.635 176.300 0.037 0.000 1.112 116 D CA -2.055 51.990 54.000 0.075 0.000 0.840 116 D CB 2.181 43.066 40.800 0.143 0.000 1.078 116 D HN -0.009 nan 8.370 nan 0.000 0.486 117 P HA -0.215 nan 4.420 nan 0.000 0.214 117 P C 1.060 178.301 177.300 -0.098 0.000 1.169 117 P CA 1.478 64.558 63.100 -0.034 0.000 0.908 117 P CB 0.446 32.127 31.700 -0.032 0.000 0.791 118 Q N -0.887 118.786 119.800 -0.212 0.000 2.172 118 Q HA -0.003 4.338 4.340 0.002 0.000 0.200 118 Q C 2.474 178.294 176.000 -0.300 0.000 0.964 118 Q CA 0.911 56.465 55.803 -0.414 0.000 0.855 118 Q CB -0.689 27.467 28.738 -0.970 0.000 0.918 118 Q HN 0.217 nan 8.270 nan 0.000 0.444 119 L N -0.248 120.911 121.223 -0.106 0.000 2.046 119 L HA -0.174 4.167 4.340 0.002 0.000 0.208 119 L C 2.325 179.261 176.870 0.109 0.000 1.077 119 L CA 1.180 56.104 54.840 0.139 0.000 0.747 119 L CB -0.698 41.537 42.059 0.294 0.000 0.896 119 L HN 0.275 nan 8.230 nan 0.000 0.432 120 A N 0.012 122.863 122.820 0.052 0.000 1.898 120 A HA -0.133 4.188 4.320 0.002 0.000 0.216 120 A C 2.522 180.091 177.584 -0.023 0.000 1.181 120 A CA 1.584 53.642 52.037 0.036 0.000 0.620 120 A CB -0.611 18.403 19.000 0.024 0.000 0.819 120 A HN 0.403 nan 8.150 nan 0.000 0.442 121 A N -0.247 122.527 122.820 -0.076 0.000 1.972 121 A HA -0.075 4.247 4.320 0.002 0.000 0.219 121 A C 2.079 179.566 177.584 -0.162 0.000 1.169 121 A CA 1.616 53.584 52.037 -0.116 0.000 0.635 121 A CB -0.529 18.386 19.000 -0.142 0.000 0.810 121 A HN 0.519 nan 8.150 nan 0.000 0.446 122 I N -1.019 119.427 120.570 -0.206 0.000 2.480 122 I HA -0.106 4.065 4.170 0.002 0.000 0.251 122 I C 2.420 178.328 176.117 -0.348 0.000 1.124 122 I CA 0.972 62.066 61.300 -0.344 0.000 1.444 122 I CB -0.140 37.521 38.000 -0.564 0.000 1.098 122 I HN 0.173 nan 8.210 nan 0.000 0.428 123 S N 0.988 116.591 115.700 -0.162 0.000 2.402 123 S HA -0.079 4.392 4.470 0.002 0.000 0.229 123 S C 2.243 176.743 174.600 -0.167 0.000 1.021 123 S CA 1.154 59.275 58.200 -0.132 0.000 0.974 123 S CB -0.209 63.148 63.200 0.261 0.000 0.800 123 S HN 0.501 nan 8.310 nan 0.000 0.484 124 A N 1.928 124.683 122.820 -0.107 0.000 1.858 124 A HA -0.110 4.211 4.320 0.002 0.000 0.216 124 A C 2.055 179.561 177.584 -0.130 0.000 1.190 124 A CA 1.493 53.480 52.037 -0.084 0.000 0.617 124 A CB -0.462 18.500 19.000 -0.063 0.000 0.827 124 A HN 0.399 nan 8.150 nan 0.000 0.443 125 K N -0.573 119.719 120.400 -0.180 0.000 2.097 125 K HA -0.059 4.262 4.320 0.002 0.000 0.206 125 K C 2.178 178.630 176.600 -0.247 0.000 1.049 125 K CA 1.086 57.258 56.287 -0.192 0.000 0.933 125 K CB -0.242 32.135 32.500 -0.205 0.000 0.717 125 K HN 0.464 nan 8.250 nan 0.000 0.442 126 A N 0.827 123.406 122.820 -0.402 0.000 1.930 126 A HA -0.089 4.232 4.320 0.002 0.000 0.215 126 A C 1.974 179.315 177.584 -0.405 0.000 1.176 126 A CA 0.780 52.464 52.037 -0.588 0.000 0.632 126 A CB -0.282 17.950 19.000 -1.279 0.000 0.819 126 A HN 0.248 nan 8.150 nan 0.000 0.445 127 I N 0.357 120.781 120.570 -0.244 0.000 2.454 127 I HA -0.146 4.025 4.170 0.002 0.000 0.254 127 I C 2.587 178.724 176.117 0.034 0.000 1.156 127 I CA 2.010 63.326 61.300 0.027 0.000 1.433 127 I CB -0.370 37.689 38.000 0.098 0.000 1.082 127 I HN 0.323 nan 8.210 nan 0.000 0.432 128 K N -0.066 120.322 120.400 -0.020 0.000 2.057 128 K HA -0.155 4.166 4.320 0.002 0.000 0.206 128 K C 2.025 178.668 176.600 0.072 0.000 1.050 128 K CA 1.966 58.276 56.287 0.038 0.000 0.935 128 K CB -0.950 31.540 32.500 -0.016 0.000 0.715 128 K HN 0.586 nan 8.250 nan 0.000 0.439 129 E N -0.458 119.694 120.200 -0.079 0.000 2.051 129 E HA 0.152 4.503 4.350 0.002 0.000 0.189 129 E C 2.507 178.884 176.600 -0.371 0.000 0.979 129 E CA 0.810 57.062 56.400 -0.246 0.000 0.803 129 E CB -0.142 29.387 29.700 -0.285 0.000 0.761 129 E HN 0.530 nan 8.360 nan 0.000 0.451 130 A N 1.662 124.428 122.820 -0.090 0.000 1.940 130 A HA -0.310 4.012 4.320 0.002 0.000 0.221 130 A C 2.031 179.719 177.584 0.174 0.000 1.190 130 A CA 1.870 54.012 52.037 0.175 0.000 0.647 130 A CB -0.578 18.649 19.000 0.378 0.000 0.821 130 A HN 0.114 nan 8.150 nan 0.000 0.457 131 R N -2.279 118.299 120.500 0.129 0.000 2.092 131 R HA -0.114 4.227 4.340 0.002 0.000 0.231 131 R C 2.015 178.346 176.300 0.051 0.000 1.119 131 R CA 1.582 57.734 56.100 0.087 0.000 0.970 131 R CB -0.465 29.843 30.300 0.014 0.000 0.864 131 R HN 0.717 nan 8.270 nan 0.000 0.440 132 Y N 0.048 120.338 120.300 -0.016 0.000 2.242 132 Y HA -0.178 4.373 4.550 0.002 0.000 0.291 132 Y C 2.240 178.235 175.900 0.159 0.000 1.137 132 Y CA 1.506 59.620 58.100 0.023 0.000 1.181 132 Y CB -0.274 38.152 38.460 -0.055 0.000 0.989 132 Y HN 0.245 nan 8.280 nan 0.000 0.527 133 H N -1.353 117.915 119.070 0.329 0.000 2.299 133 H HA -0.188 4.369 4.556 0.002 0.000 0.302 133 H C 2.087 177.637 175.328 0.371 0.000 1.078 133 H CA 1.153 57.394 56.048 0.322 0.000 1.323 133 H CB -0.268 29.668 29.762 0.289 0.000 1.381 133 H HN 0.196 nan 8.280 nan 0.000 0.498 134 L N 1.319 122.802 121.223 0.432 0.000 2.079 134 L HA -0.163 4.179 4.340 0.002 0.000 0.210 134 L C 2.400 179.445 176.870 0.291 0.000 1.081 134 L CA 1.495 56.553 54.840 0.363 0.000 0.752 134 L CB -0.484 41.745 42.059 0.283 0.000 0.896 134 L HN 0.080 nan 8.230 nan 0.000 0.433 135 R N -1.473 119.157 120.500 0.216 0.000 2.081 135 R HA -0.237 4.104 4.340 0.002 0.000 0.235 135 R C 2.346 178.756 176.300 0.184 0.000 1.131 135 R CA 2.009 58.191 56.100 0.137 0.000 0.960 135 R CB -0.561 29.769 30.300 0.050 0.000 0.856 135 R HN 0.473 nan 8.270 nan 0.000 0.436 136 F N 1.158 121.208 119.950 0.166 0.000 2.075 136 F HA -0.237 4.292 4.527 0.002 0.000 0.297 136 F C 2.497 178.440 175.800 0.238 0.000 1.113 136 F CA 2.118 60.242 58.000 0.207 0.000 1.218 136 F CB -0.578 38.585 39.000 0.272 0.000 0.984 136 F HN 0.085 nan 8.300 nan 0.000 0.472 137 S N 0.610 116.457 115.700 0.245 0.000 2.355 137 S HA -0.191 4.280 4.470 0.002 0.000 0.222 137 S C 2.292 176.866 174.600 -0.043 0.000 1.031 137 S CA 0.940 59.210 58.200 0.116 0.000 0.993 137 S CB -0.895 62.518 63.200 0.354 0.000 0.859 137 S HN 0.493 nan 8.310 nan 0.000 0.453 138 R N 1.597 122.105 120.500 0.013 0.000 2.105 138 R HA -0.077 4.264 4.340 0.002 0.000 0.239 138 R C 2.424 178.587 176.300 -0.229 0.000 1.135 138 R CA 1.480 57.438 56.100 -0.236 0.000 0.967 138 R CB -1.186 29.119 30.300 0.009 0.000 0.861 138 R HN 0.576 nan 8.270 nan 0.000 0.442 139 G N -0.076 108.616 108.800 -0.179 0.000 2.511 139 G HA2 -0.286 3.675 3.960 0.002 0.000 0.216 139 G HA3 -0.286 3.675 3.960 0.002 0.000 0.216 139 G C 1.112 175.800 174.900 -0.353 0.000 1.218 139 G CA 0.781 45.710 45.100 -0.285 0.000 0.788 139 G HN 0.455 nan 8.290 nan 0.000 0.560 140 W N 0.201 121.307 121.300 -0.323 0.000 2.402 140 W HA 0.085 4.745 4.660 0.000 0.000 0.286 140 W C 2.438 178.814 176.519 -0.238 0.000 1.221 140 W CA 0.370 57.553 57.345 -0.270 0.000 1.257 140 W CB -0.350 28.900 29.460 -0.349 0.000 1.120 140 W HN 0.210 nan 8.180 nan 0.000 0.551 141 L N 1.026 122.194 121.223 -0.091 0.000 2.043 141 L HA -0.251 4.090 4.340 0.002 0.000 0.212 141 L C 1.876 178.670 176.870 -0.127 0.000 1.075 141 L CA 2.168 56.898 54.840 -0.183 0.000 0.752 141 L CB -0.811 40.977 42.059 -0.452 0.000 0.891 141 L HN -0.022 nan 8.230 nan 0.000 0.432 142 E N -1.223 118.887 120.200 -0.150 0.000 2.170 142 E HA -0.065 4.286 4.350 0.002 0.000 0.191 142 E C 2.269 178.820 176.600 -0.081 0.000 0.981 142 E CA 0.471 56.803 56.400 -0.113 0.000 0.830 142 E CB -0.036 29.586 29.700 -0.129 0.000 0.775 142 E HN 0.394 nan 8.360 nan 0.000 0.470 143 R N 0.179 120.619 120.500 -0.100 0.000 2.091 143 R HA -0.126 4.215 4.340 0.002 0.000 0.238 143 R C 2.165 178.503 176.300 0.062 0.000 1.136 143 R CA 1.113 57.168 56.100 -0.074 0.000 0.959 143 R CB -0.253 29.894 30.300 -0.255 0.000 0.856 143 R HN 0.210 nan 8.270 nan 0.000 0.437 144 L N -1.273 120.028 121.223 0.129 0.000 2.127 144 L HA 0.071 4.412 4.340 0.002 0.000 0.203 144 L C 2.610 179.510 176.870 0.050 0.000 1.080 144 L CA 1.041 55.957 54.840 0.126 0.000 0.768 144 L CB -0.698 41.448 42.059 0.144 0.000 0.924 144 L HN 0.260 nan 8.230 nan 0.000 0.444 145 G N 0.015 108.823 108.800 0.013 0.000 2.440 145 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 145 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 145 G C 1.206 176.102 174.900 -0.006 0.000 1.154 145 G CA 0.902 45.998 45.100 -0.006 0.000 0.767 145 G HN 0.316 nan 8.290 nan 0.000 0.552 146 N N 0.417 119.110 118.700 -0.012 0.000 2.320 146 N HA 0.264 5.005 4.740 0.002 0.000 0.237 146 N C 1.292 176.799 175.510 -0.004 0.000 1.129 146 N CA 0.520 53.562 53.050 -0.014 0.000 0.854 146 N CB 0.157 38.626 38.487 -0.030 0.000 1.083 146 N HN 0.199 nan 8.380 nan 0.000 0.504 147 G N -0.901 107.908 108.800 0.014 0.000 3.287 147 G HA2 0.098 4.059 3.960 0.002 0.000 0.172 147 G HA3 0.098 4.059 3.960 0.002 0.000 0.172 147 G C 0.336 175.249 174.900 0.022 0.000 1.922 147 G CA 0.464 45.580 45.100 0.026 0.000 0.952 147 G HN 0.375 nan 8.290 nan 0.000 0.520 148 T N -1.738 112.835 114.554 0.031 0.000 2.852 148 T HA 0.327 4.678 4.350 0.002 0.000 0.281 148 T C 0.749 175.462 174.700 0.021 0.000 0.993 148 T CA 0.141 62.256 62.100 0.025 0.000 0.933 148 T CB 1.115 70.000 68.868 0.029 0.000 1.187 148 T HN 0.134 nan 8.240 nan 0.000 0.559 149 D N 0.057 120.468 120.400 0.017 0.000 2.084 149 D HA -0.090 4.551 4.640 0.002 0.000 0.194 149 D C 2.325 178.637 176.300 0.020 0.000 0.990 149 D CA 0.830 54.839 54.000 0.015 0.000 0.826 149 D CB -0.689 40.118 40.800 0.012 0.000 0.971 149 D HN 0.296 nan 8.370 nan 0.000 0.453 150 V N 1.440 121.368 119.914 0.024 0.000 2.332 150 V HA -0.264 3.857 4.120 0.002 0.000 0.248 150 V C 2.663 178.779 176.094 0.036 0.000 1.055 150 V CA 2.249 64.566 62.300 0.029 0.000 1.038 150 V CB -0.615 31.226 31.823 0.029 0.000 0.651 150 V HN 0.298 nan 8.190 nan 0.000 0.450 151 S N 0.245 115.971 115.700 0.043 0.000 2.383 151 S HA -0.067 4.404 4.470 0.002 0.000 0.227 151 S C 2.079 176.706 174.600 0.045 0.000 1.026 151 S CA 1.315 59.549 58.200 0.056 0.000 0.981 151 S CB -0.720 62.526 63.200 0.076 0.000 0.818 151 S HN 0.536 nan 8.310 nan 0.000 0.472 152 G N 0.956 109.775 108.800 0.032 0.000 2.402 152 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 152 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 152 G C 1.505 176.416 174.900 0.018 0.000 1.162 152 G CA 0.740 45.852 45.100 0.021 0.000 0.777 152 G HN 0.522 nan 8.290 nan 0.000 0.539 153 Q N 0.299 120.111 119.800 0.020 0.000 2.030 153 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 153 Q C 2.556 178.571 176.000 0.026 0.000 0.986 153 Q CA 1.453 57.267 55.803 0.019 0.000 0.843 153 Q CB -0.206 28.544 28.738 0.019 0.000 0.904 153 Q HN 0.403 nan 8.270 nan 0.000 0.420 154 K N -0.052 120.367 120.400 0.032 0.000 2.044 154 K HA -0.203 4.118 4.320 0.002 0.000 0.210 154 K C 2.080 178.700 176.600 0.034 0.000 1.049 154 K CA 1.667 57.977 56.287 0.039 0.000 0.927 154 K CB -0.214 32.316 32.500 0.049 0.000 0.713 154 K HN 0.176 nan 8.250 nan 0.000 0.443 155 M N 1.124 120.740 119.600 0.028 0.000 2.229 155 M HA -0.159 4.322 4.480 0.002 0.000 0.264 155 M C 2.033 178.347 176.300 0.023 0.000 1.063 155 M CA 1.556 56.864 55.300 0.014 0.000 1.114 155 M CB -0.094 32.511 32.600 0.008 0.000 1.387 155 M HN -0.023 nan 8.290 nan 0.000 0.420 156 Q N 0.147 119.961 119.800 0.024 0.000 2.046 156 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 156 Q C 1.999 178.024 176.000 0.042 0.000 0.975 156 Q CA 2.036 57.853 55.803 0.024 0.000 0.836 156 Q CB -0.342 28.400 28.738 0.007 0.000 0.896 156 Q HN 0.673 nan 8.270 nan 0.000 0.428 157 Q N -0.975 118.851 119.800 0.043 0.000 2.297 157 Q HA 0.019 4.360 4.340 0.002 0.000 0.204 157 Q C 1.804 177.854 176.000 0.083 0.000 0.962 157 Q CA 1.004 56.841 55.803 0.057 0.000 0.879 157 Q CB -0.102 28.665 28.738 0.048 0.000 0.947 157 Q HN 0.496 nan 8.270 nan 0.000 0.462 158 A N 0.642 123.506 122.820 0.074 0.000 1.873 158 A HA -0.160 4.161 4.320 0.002 0.000 0.215 158 A C 1.961 179.632 177.584 0.145 0.000 1.186 158 A CA 0.946 53.031 52.037 0.081 0.000 0.616 158 A CB -0.554 18.462 19.000 0.025 0.000 0.823 158 A HN 0.332 nan 8.150 nan 0.000 0.442 159 I N 0.323 120.990 120.570 0.161 0.000 2.194 159 I HA -0.323 3.848 4.170 0.002 0.000 0.246 159 I C 2.151 178.509 176.117 0.400 0.000 1.093 159 I CA 1.362 62.865 61.300 0.338 0.000 1.355 159 I CB -0.356 37.807 38.000 0.272 0.000 1.046 159 I HN 0.353 nan 8.210 nan 0.000 0.413 160 N N 0.708 119.538 118.700 0.216 0.000 2.106 160 N HA -0.210 4.531 4.740 0.002 0.000 0.188 160 N C 1.774 177.427 175.510 0.239 0.000 1.029 160 N CA 1.177 54.335 53.050 0.179 0.000 0.848 160 N CB -0.350 38.188 38.487 0.086 0.000 1.007 160 N HN 0.327 nan 8.380 nan 0.000 0.423 161 K N 0.729 121.257 120.400 0.213 0.000 2.103 161 K HA -0.015 4.306 4.320 0.002 0.000 0.207 161 K C 1.776 178.551 176.600 0.291 0.000 1.048 161 K CA 0.877 57.289 56.287 0.209 0.000 0.930 161 K CB -0.011 32.590 32.500 0.169 0.000 0.716 161 K HN 0.106 nan 8.250 nan 0.000 0.444 162 L N -0.435 121.017 121.223 0.381 0.000 2.477 162 L HA -0.031 4.310 4.340 0.002 0.000 0.220 162 L C 2.081 179.251 176.870 0.499 0.000 1.106 162 L CA -0.111 55.030 54.840 0.501 0.000 0.851 162 L CB -0.254 42.101 42.059 0.493 0.000 0.994 162 L HN 0.424 nan 8.230 nan 0.000 0.462 163 W N 2.657 124.099 121.300 0.237 0.000 2.325 163 W HA -0.277 4.384 4.660 0.002 0.000 0.299 163 W C 2.362 178.829 176.519 -0.086 0.000 1.215 163 W CA 2.067 59.465 57.345 0.089 0.000 1.244 163 W CB -0.036 29.470 29.460 0.076 0.000 1.140 163 W HN 0.288 nan 8.180 nan 0.000 0.523 164 R N -0.708 119.701 120.500 -0.153 0.000 2.285 164 R HA -0.150 4.191 4.340 0.002 0.000 0.213 164 R C 1.547 177.392 176.300 -0.759 0.000 1.068 164 R CA 1.373 57.154 56.100 -0.531 0.000 1.004 164 R CB -1.332 28.503 30.300 -0.775 0.000 0.873 164 R HN 0.108 nan 8.270 nan 0.000 0.467 165 F N 1.784 121.530 119.950 -0.339 0.000 2.776 165 F HA 0.090 4.618 4.527 0.002 0.000 0.300 165 F C 2.314 177.806 175.800 -0.514 0.000 1.116 165 F CA 0.965 58.746 58.000 -0.365 0.000 1.375 165 F CB 0.071 38.928 39.000 -0.237 0.000 1.109 165 F HN 0.113 nan 8.300 nan 0.000 0.585 166 T N -2.273 111.949 114.554 -0.555 0.000 2.915 166 T HA -0.100 4.251 4.350 0.002 0.000 0.269 166 T C 2.291 176.462 174.700 -0.881 0.000 1.071 166 T CA 0.877 62.433 62.100 -0.907 0.000 1.132 166 T CB -0.591 67.488 68.868 -1.315 0.000 0.878 166 T HN 0.170 nan 8.240 nan 0.000 0.479 167 A N 1.779 124.251 122.820 -0.580 0.000 1.997 167 A HA -0.216 4.105 4.320 0.002 0.000 0.221 167 A C 2.292 179.627 177.584 -0.416 0.000 1.172 167 A CA 1.986 53.799 52.037 -0.373 0.000 0.645 167 A CB -0.897 17.962 19.000 -0.235 0.000 0.813 167 A HN 0.680 nan 8.150 nan 0.000 0.454 168 E N -0.464 119.451 120.200 -0.475 0.000 2.274 168 E HA -0.079 4.272 4.350 0.002 0.000 0.194 168 E C 1.725 177.961 176.600 -0.607 0.000 0.996 168 E CA 0.513 56.657 56.400 -0.427 0.000 0.840 168 E CB -0.171 29.318 29.700 -0.352 0.000 0.772 168 E HN 0.713 nan 8.360 nan 0.000 0.491 169 L N -0.299 120.299 121.223 -1.042 0.000 2.265 169 L HA -0.141 4.200 4.340 0.002 0.000 0.215 169 L C 1.141 177.492 176.870 -0.866 0.000 1.117 169 L CA 0.820 54.809 54.840 -1.418 0.000 0.782 169 L CB -0.102 40.605 42.059 -2.254 0.000 0.914 169 L HN 0.159 nan 8.230 nan 0.000 0.441 170 F N -1.937 117.873 119.950 -0.234 0.000 2.746 170 F HA 0.199 4.727 4.527 0.002 0.000 0.320 170 F C 0.654 176.411 175.800 -0.072 0.000 1.097 170 F CA -1.619 56.318 58.000 -0.106 0.000 1.195 170 F CB -0.363 38.554 39.000 -0.137 0.000 1.056 170 F HN -0.096 nan 8.300 nan 0.000 0.562 171 D N 1.822 122.211 120.400 -0.019 0.000 2.371 171 D HA 0.439 5.080 4.640 0.002 0.000 0.256 171 D C -0.108 176.203 176.300 0.018 0.000 1.193 171 D CA 0.115 54.107 54.000 -0.014 0.000 0.881 171 D CB 0.943 41.698 40.800 -0.075 0.000 1.143 171 D HN 0.186 nan 8.370 nan 0.000 0.473 172 A N 4.328 127.169 122.820 0.035 0.000 2.316 172 A HA 0.416 4.737 4.320 0.002 0.000 0.324 172 A C -0.279 177.321 177.584 0.027 0.000 1.375 172 A CA -0.882 51.182 52.037 0.045 0.000 0.882 172 A CB 0.443 19.473 19.000 0.049 0.000 1.152 172 A HN 0.756 nan 8.150 nan 0.000 0.512 173 D N 1.402 121.819 120.400 0.027 0.000 2.453 173 D HA 0.122 4.764 4.640 0.002 0.000 0.282 173 D C 1.040 177.350 176.300 0.017 0.000 1.222 173 D CA 0.123 54.133 54.000 0.016 0.000 1.079 173 D CB 0.165 40.971 40.800 0.009 0.000 1.128 173 D HN 0.490 nan 8.370 nan 0.000 0.568 174 E N -0.507 119.700 120.200 0.011 0.000 2.106 174 E HA -0.110 4.241 4.350 0.002 0.000 0.192 174 E C 2.259 178.862 176.600 0.006 0.000 0.984 174 E CA 0.753 57.157 56.400 0.006 0.000 0.806 174 E CB -0.383 29.319 29.700 0.003 0.000 0.750 174 E HN 0.432 nan 8.360 nan 0.000 0.458 175 I N 2.223 122.805 120.570 0.019 0.000 2.233 175 I HA -0.209 3.962 4.170 0.002 0.000 0.243 175 I C 1.960 178.078 176.117 0.001 0.000 1.093 175 I CA 1.164 62.478 61.300 0.024 0.000 1.380 175 I CB -0.151 37.887 38.000 0.064 0.000 1.067 175 I HN -0.047 nan 8.210 nan 0.000 0.413 176 D N 0.914 121.337 120.400 0.039 0.000 2.116 176 D HA -0.204 4.437 4.640 0.002 0.000 0.193 176 D C 2.260 178.533 176.300 -0.045 0.000 0.998 176 D CA 1.611 55.618 54.000 0.012 0.000 0.836 176 D CB -0.234 40.617 40.800 0.085 0.000 0.951 176 D HN 0.335 nan 8.370 nan 0.000 0.449 177 I N 1.147 121.707 120.570 -0.017 0.000 2.202 177 I HA -0.237 3.934 4.170 0.002 0.000 0.242 177 I C 2.506 178.602 176.117 -0.035 0.000 1.091 177 I CA 1.036 62.324 61.300 -0.020 0.000 1.368 177 I CB -0.166 37.830 38.000 -0.006 0.000 1.058 177 I HN -0.083 nan 8.210 nan 0.000 0.410 178 A N 0.310 123.109 122.820 -0.035 0.000 2.019 178 A HA -0.124 4.197 4.320 0.002 0.000 0.219 178 A C 2.207 179.754 177.584 -0.060 0.000 1.164 178 A CA 1.417 53.431 52.037 -0.038 0.000 0.644 178 A CB -0.565 18.419 19.000 -0.027 0.000 0.805 178 A HN 0.437 nan 8.150 nan 0.000 0.449 179 L N -1.816 119.346 121.223 -0.102 0.000 2.408 179 L HA 0.061 4.402 4.340 0.002 0.000 0.215 179 L C 2.552 179.333 176.870 -0.149 0.000 1.081 179 L CA 0.903 55.653 54.840 -0.151 0.000 0.840 179 L CB -0.037 41.856 42.059 -0.276 0.000 1.002 179 L HN 0.393 nan 8.230 nan 0.000 0.468 180 S N -0.205 115.418 115.700 -0.128 0.000 2.489 180 S HA -0.093 4.379 4.470 0.002 0.000 0.228 180 S C 1.514 176.083 174.600 -0.051 0.000 0.995 180 S CA 0.744 58.892 58.200 -0.088 0.000 0.934 180 S CB 0.012 63.175 63.200 -0.061 0.000 0.771 180 S HN 0.359 nan 8.310 nan 0.000 0.522 181 E N 0.177 120.350 120.200 -0.045 0.000 2.476 181 E HA 0.075 4.426 4.350 0.002 0.000 0.191 181 E C 0.651 177.235 176.600 -0.027 0.000 1.064 181 E CA 0.244 56.627 56.400 -0.029 0.000 0.866 181 E CB 0.269 29.956 29.700 -0.023 0.000 0.952 181 E HN 0.561 nan 8.360 nan 0.000 0.492 182 E N -1.300 118.879 120.200 -0.036 0.000 2.714 182 E HA 0.156 4.507 4.350 0.002 0.000 0.219 182 E C 0.696 177.281 176.600 -0.025 0.000 0.979 182 E CA 0.170 56.554 56.400 -0.026 0.000 1.092 182 E CB 1.337 31.021 29.700 -0.027 0.000 1.049 182 E HN 0.247 nan 8.360 nan 0.000 0.487 183 G N 1.445 110.227 108.800 -0.031 0.000 2.180 183 G HA2 -0.348 3.613 3.960 0.002 0.000 0.263 183 G HA3 -0.348 3.613 3.960 0.002 0.000 0.263 183 G C 0.871 175.758 174.900 -0.022 0.000 0.989 183 G CA 0.931 46.018 45.100 -0.022 0.000 0.692 183 G HN 0.353 nan 8.290 nan 0.000 0.526 184 I N 0.710 121.253 120.570 -0.045 0.000 2.206 184 I HA 0.223 4.395 4.170 0.002 0.000 0.239 184 I C 2.106 178.164 176.117 -0.098 0.000 1.078 184 I CA 1.256 62.529 61.300 -0.045 0.000 1.367 184 I CB -0.279 37.687 38.000 -0.057 0.000 1.078 184 I HN 0.403 nan 8.210 nan 0.000 0.413 185 A N 0.482 123.154 122.820 -0.247 0.000 2.279 185 A HA 0.564 4.885 4.320 0.002 0.000 0.303 185 A C -0.439 177.065 177.584 -0.134 0.000 1.108 185 A CA -0.358 51.424 52.037 -0.424 0.000 0.830 185 A CB 0.690 19.151 19.000 -0.898 0.000 1.106 185 A HN -0.010 nan 8.150 nan 0.000 0.493 186 V N 2.226 122.140 119.914 -0.000 0.000 2.465 186 V HA 0.167 4.288 4.120 0.002 0.000 0.279 186 V C 0.141 176.264 176.094 0.048 0.000 1.045 186 V CA -0.561 61.758 62.300 0.032 0.000 0.938 186 V CB 1.305 33.152 31.823 0.040 0.000 0.986 186 V HN 0.934 nan 8.190 nan 0.000 0.467 187 D N 6.677 127.094 120.400 0.028 0.000 2.383 187 D HA 0.167 4.808 4.640 0.002 0.000 0.252 187 D C -1.798 174.555 176.300 0.089 0.000 1.166 187 D CA -1.841 52.188 54.000 0.049 0.000 0.879 187 D CB 2.108 42.923 40.800 0.025 0.000 1.164 187 D HN 0.206 nan 8.370 nan 0.000 0.462 188 P HA 0.034 nan 4.420 nan 0.000 0.225 188 P C 1.138 178.579 177.300 0.234 0.000 1.156 188 P CA 0.679 63.909 63.100 0.216 0.000 0.787 188 P CB 0.306 32.144 31.700 0.229 0.000 0.802 189 R N -0.527 120.056 120.500 0.137 0.000 2.120 189 R HA -0.076 4.266 4.340 0.002 0.000 0.234 189 R C 2.059 178.367 176.300 0.014 0.000 1.123 189 R CA 2.022 58.170 56.100 0.080 0.000 0.975 189 R CB -1.335 28.991 30.300 0.043 0.000 0.866 189 R HN 0.308 nan 8.270 nan 0.000 0.446 190 T N 0.227 114.798 114.554 0.028 0.000 2.867 190 T HA -0.060 4.291 4.350 0.002 0.000 0.268 190 T C 1.860 176.559 174.700 -0.003 0.000 1.057 190 T CA 0.840 62.941 62.100 0.002 0.000 1.136 190 T CB -0.229 68.645 68.868 0.009 0.000 0.874 190 T HN 0.138 nan 8.240 nan 0.000 0.466 191 L N 0.568 121.823 121.223 0.054 0.000 2.362 191 L HA 0.063 4.404 4.340 0.002 0.000 0.219 191 L C 2.992 179.873 176.870 0.019 0.000 1.134 191 L CA 0.669 55.564 54.840 0.092 0.000 0.807 191 L CB -0.603 41.575 42.059 0.199 0.000 0.927 191 L HN 0.224 nan 8.230 nan 0.000 0.447 192 R N 0.839 121.176 120.500 -0.273 0.000 2.096 192 R HA -0.253 4.088 4.340 0.002 0.000 0.240 192 R C 2.320 178.413 176.300 -0.345 0.000 1.139 192 R CA 1.882 57.499 56.100 -0.804 0.000 0.952 192 R CB -0.254 29.564 30.300 -0.804 0.000 0.854 192 R HN 0.354 nan 8.270 nan 0.000 0.436 193 A N 0.522 123.227 122.820 -0.192 0.000 1.898 193 A HA -0.056 4.266 4.320 0.002 0.000 0.216 193 A C 2.391 179.923 177.584 -0.087 0.000 1.181 193 A CA 1.583 53.538 52.037 -0.138 0.000 0.620 193 A CB -0.840 18.103 19.000 -0.096 0.000 0.819 193 A HN 0.573 nan 8.150 nan 0.000 0.442 194 A N -1.297 121.509 122.820 -0.024 0.000 1.873 194 A HA -0.229 4.092 4.320 0.002 0.000 0.218 194 A C 2.014 179.631 177.584 0.054 0.000 1.193 194 A CA 1.747 53.796 52.037 0.019 0.000 0.629 194 A CB -1.088 17.940 19.000 0.047 0.000 0.826 194 A HN 0.831 nan 8.150 nan 0.000 0.447 195 W N 0.617 121.894 121.300 -0.038 0.000 2.333 195 W HA -0.182 4.480 4.660 0.002 0.000 0.316 195 W C 2.267 178.745 176.519 -0.068 0.000 1.215 195 W CA 2.146 59.511 57.345 0.034 0.000 1.278 195 W CB -0.230 29.383 29.460 0.256 0.000 1.154 195 W HN 0.488 nan 8.180 nan 0.000 0.486 196 E N -0.395 119.782 120.200 -0.039 0.000 2.077 196 E HA -0.229 4.122 4.350 0.002 0.000 0.193 196 E C 2.260 178.483 176.600 -0.627 0.000 0.989 196 E CA 1.337 57.406 56.400 -0.553 0.000 0.800 196 E CB -0.594 28.648 29.700 -0.762 0.000 0.746 196 E HN 0.322 nan 8.360 nan 0.000 0.452 197 A N 1.335 123.954 122.820 -0.335 0.000 1.933 197 A HA -0.245 4.076 4.320 0.002 0.000 0.218 197 A C 2.042 179.566 177.584 -0.100 0.000 1.175 197 A CA 1.858 53.786 52.037 -0.181 0.000 0.628 197 A CB -0.353 18.584 19.000 -0.104 0.000 0.814 197 A HN 0.184 nan 8.150 nan 0.000 0.444 198 E N -0.277 119.847 120.200 -0.126 0.000 2.076 198 E HA -0.062 4.289 4.350 0.002 0.000 0.190 198 E C 1.684 178.267 176.600 -0.028 0.000 0.979 198 E CA 1.633 57.992 56.400 -0.069 0.000 0.807 198 E CB -0.333 29.312 29.700 -0.093 0.000 0.761 198 E HN 0.215 nan 8.360 nan 0.000 0.454 199 V N 0.347 120.131 119.914 -0.217 0.000 2.535 199 V HA -0.083 4.038 4.120 0.002 0.000 0.246 199 V C 1.939 178.210 176.094 0.294 0.000 1.045 199 V CA 1.154 63.405 62.300 -0.082 0.000 1.058 199 V CB -0.580 30.760 31.823 -0.806 0.000 0.689 199 V HN 0.206 nan 8.190 nan 0.000 0.461 200 F N 1.291 121.233 119.950 -0.013 0.000 2.102 200 F HA -0.089 4.439 4.527 0.002 0.000 0.298 200 F C 2.499 178.321 175.800 0.037 0.000 1.105 200 F CA 1.066 59.090 58.000 0.039 0.000 1.239 200 F CB -1.494 37.531 39.000 0.041 0.000 0.991 200 F HN 0.134 nan 8.300 nan 0.000 0.474 201 A N 0.229 123.193 122.820 0.239 0.000 1.898 201 A HA -0.028 4.294 4.320 0.002 0.000 0.216 201 A C 2.625 180.274 177.584 0.108 0.000 1.181 201 A CA 1.747 53.865 52.037 0.134 0.000 0.620 201 A CB -1.549 17.505 19.000 0.090 0.000 0.819 201 A HN 0.391 nan 8.150 nan 0.000 0.442 202 G N 0.106 108.994 108.800 0.146 0.000 2.440 202 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 202 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 202 G C 1.526 176.455 174.900 0.047 0.000 1.154 202 G CA 1.274 46.436 45.100 0.104 0.000 0.767 202 G HN 0.489 nan 8.290 nan 0.000 0.552 203 I N 1.199 121.842 120.570 0.122 0.000 2.193 203 I HA -0.137 4.034 4.170 0.002 0.000 0.240 203 I C 2.632 178.761 176.117 0.020 0.000 1.084 203 I CA 1.403 62.746 61.300 0.072 0.000 1.365 203 I CB -0.416 37.651 38.000 0.112 0.000 1.064 203 I HN 0.288 nan 8.210 nan 0.000 0.410 204 N N 1.392 120.108 118.700 0.027 0.000 2.061 204 N HA -0.330 4.411 4.740 0.002 0.000 0.193 204 N C 1.777 177.287 175.510 0.001 0.000 1.030 204 N CA 2.026 55.079 53.050 0.005 0.000 0.856 204 N CB -0.344 38.155 38.487 0.020 0.000 1.023 204 N HN 0.359 nan 8.380 nan 0.000 0.424 205 E N -1.071 119.134 120.200 0.008 0.000 2.333 205 E HA -0.057 4.294 4.350 0.002 0.000 0.198 205 E C 0.945 177.531 176.600 -0.024 0.000 1.007 205 E CA 0.765 57.161 56.400 -0.007 0.000 0.845 205 E CB -0.199 29.498 29.700 -0.006 0.000 0.766 205 E HN 0.621 nan 8.360 nan 0.000 0.507 206 A N 0.539 123.341 122.820 -0.029 0.000 2.307 206 A HA 0.040 4.362 4.320 0.002 0.000 0.218 206 A C 0.868 178.436 177.584 -0.026 0.000 1.228 206 A CA 0.756 52.770 52.037 -0.037 0.000 0.857 206 A CB -0.414 18.555 19.000 -0.052 0.000 0.897 206 A HN 0.346 nan 8.150 nan 0.000 0.495 207 T N -2.267 112.274 114.554 -0.022 0.000 3.946 207 T HA -0.187 4.164 4.350 0.002 0.000 0.356 207 T C -0.131 174.555 174.700 -0.023 0.000 0.758 207 T CA 1.341 63.428 62.100 -0.021 0.000 1.911 207 T CB -2.931 65.927 68.868 -0.018 0.000 1.835 207 T HN 0.449 nan 8.240 nan 0.000 0.807 208 L N 0.226 121.433 121.223 -0.026 0.000 2.286 208 L HA 0.659 5.000 4.340 0.002 0.000 0.265 208 L C 0.532 177.369 176.870 -0.056 0.000 1.012 208 L CA -1.497 53.323 54.840 -0.033 0.000 0.818 208 L CB 1.218 43.265 42.059 -0.021 0.000 1.337 208 L HN 0.279 nan 8.230 nan 0.000 0.438 209 N N 0.069 118.720 118.700 -0.082 0.000 2.399 209 N HA 0.327 5.069 4.740 0.002 0.000 0.295 209 N C -0.860 174.522 175.510 -0.213 0.000 1.048 209 N CA -0.668 52.303 53.050 -0.132 0.000 0.886 209 N CB 2.498 40.911 38.487 -0.124 0.000 1.185 209 N HN 0.153 nan 8.380 nan 0.000 0.487 210 V N 2.677 122.406 119.914 -0.309 0.000 2.617 210 V HA 0.016 4.137 4.120 0.002 0.000 0.304 210 V C -1.692 174.040 176.094 -0.603 0.000 1.040 210 V CA -0.699 61.275 62.300 -0.545 0.000 1.149 210 V CB -0.515 30.861 31.823 -0.745 0.000 0.914 210 V HN 0.577 nan 8.190 nan 0.000 0.487 211 P HA 0.064 nan 4.420 nan 0.000 0.267 211 P C 0.368 177.353 177.300 -0.525 0.000 1.201 211 P CA 0.114 62.783 63.100 -0.719 0.000 0.775 211 P CB 0.444 31.479 31.700 -1.108 0.000 0.854 212 Q N 0.078 119.721 119.800 -0.262 0.000 2.352 212 Q HA 0.016 4.357 4.340 0.002 0.000 0.212 212 Q C 0.471 176.458 176.000 -0.020 0.000 0.888 212 Q CA 0.023 55.750 55.803 -0.127 0.000 0.934 212 Q CB 0.453 29.135 28.738 -0.093 0.000 1.093 212 Q HN 0.581 nan 8.270 nan 0.000 0.523 213 E N 1.612 121.819 120.200 0.012 0.000 2.414 213 E HA -0.058 4.293 4.350 0.002 0.000 0.263 213 E C -0.443 176.304 176.600 0.245 0.000 1.000 213 E CA 0.073 56.548 56.400 0.125 0.000 0.914 213 E CB 0.612 30.411 29.700 0.166 0.000 0.948 213 E HN 0.021 nan 8.360 nan 0.000 0.444 214 Q N 2.447 122.371 119.800 0.208 0.000 2.307 214 Q HA 0.175 4.516 4.340 0.002 0.000 0.261 214 Q C -0.626 175.541 176.000 0.277 0.000 1.051 214 Q CA -0.195 55.747 55.803 0.231 0.000 0.911 214 Q CB 1.207 30.031 28.738 0.143 0.000 1.227 214 Q HN 0.575 nan 8.270 nan 0.000 0.418 215 A N 4.010 126.971 122.820 0.234 0.000 2.511 215 A HA 0.089 4.410 4.320 0.002 0.000 0.242 215 A C -0.039 177.563 177.584 0.031 0.000 1.069 215 A CA 0.310 52.363 52.037 0.026 0.000 0.763 215 A CB -0.195 18.629 19.000 -0.294 0.000 1.001 215 A HN 0.877 nan 8.150 nan 0.000 0.498 216 Y N 0.134 120.351 120.300 -0.138 0.000 2.648 216 Y HA 0.397 4.948 4.550 0.002 0.000 0.270 216 Y C 0.426 176.247 175.900 -0.131 0.000 1.043 216 Y CA -0.765 57.270 58.100 -0.109 0.000 1.238 216 Y CB 0.183 38.598 38.460 -0.075 0.000 1.385 216 Y HN 0.440 nan 8.280 nan 0.000 0.569 217 R N 2.950 123.056 120.500 -0.657 0.000 2.234 217 R HA 0.484 4.825 4.340 0.002 0.000 0.324 217 R C -0.155 176.022 176.300 -0.206 0.000 1.054 217 R CA 0.663 56.491 56.100 -0.452 0.000 0.912 217 R CB 1.106 30.996 30.300 -0.683 0.000 1.030 217 R HN 0.580 nan 8.270 nan 0.000 0.455 218 T N -2.041 112.450 114.554 -0.105 0.000 2.865 218 T HA 0.719 5.070 4.350 0.002 0.000 0.294 218 T C 0.661 175.319 174.700 -0.070 0.000 1.119 218 T CA -0.016 62.027 62.100 -0.096 0.000 1.007 218 T CB 2.502 71.312 68.868 -0.097 0.000 1.225 218 T HN 0.533 nan 8.240 nan 0.000 0.515 219 G N -0.478 108.265 108.800 -0.095 0.000 3.382 219 G HA2 0.058 4.019 3.960 0.002 0.000 0.214 219 G HA3 0.058 4.019 3.960 0.002 0.000 0.214 219 G C 1.268 176.052 174.900 -0.193 0.000 1.025 219 G CA 0.401 45.433 45.100 -0.113 0.000 0.869 219 G HN 1.389 nan 8.290 nan 0.000 0.458 220 G N 1.333 110.012 108.800 -0.201 0.000 2.556 220 G HA2 -0.293 3.668 3.960 0.002 0.000 0.220 220 G HA3 -0.293 3.668 3.960 0.002 0.000 0.220 220 G C 1.623 176.379 174.900 -0.239 0.000 1.156 220 G CA 1.890 46.821 45.100 -0.281 0.000 0.766 220 G HN 0.600 nan 8.290 nan 0.000 0.583 221 K N 0.315 120.632 120.400 -0.138 0.000 2.103 221 K HA -0.074 4.248 4.320 0.002 0.000 0.207 221 K C 1.970 178.522 176.600 -0.080 0.000 1.048 221 K CA 1.415 57.650 56.287 -0.087 0.000 0.930 221 K CB -0.061 32.396 32.500 -0.072 0.000 0.716 221 K HN 0.232 nan 8.250 nan 0.000 0.444 222 K N -0.484 119.854 120.400 -0.103 0.000 2.469 222 K HA 0.155 4.476 4.320 0.002 0.000 0.201 222 K C 0.635 177.172 176.600 -0.105 0.000 1.028 222 K CA 0.481 56.720 56.287 -0.080 0.000 1.170 222 K CB 0.710 33.173 32.500 -0.062 0.000 0.874 222 K HN 0.290 nan 8.250 nan 0.000 0.507 223 G N 0.918 109.603 108.800 -0.192 0.000 2.159 223 G HA2 -0.272 3.689 3.960 0.002 0.000 0.256 223 G HA3 -0.272 3.689 3.960 0.002 0.000 0.256 223 G C -0.155 174.568 174.900 -0.294 0.000 0.977 223 G CA -0.259 44.721 45.100 -0.199 0.000 0.652 223 G HN 0.265 nan 8.290 nan 0.000 0.531 224 L N 2.902 123.924 121.223 -0.334 0.000 2.328 224 L HA 0.442 4.784 4.340 0.002 0.000 0.280 224 L C 0.829 177.522 176.870 -0.295 0.000 1.111 224 L CA -0.878 53.830 54.840 -0.220 0.000 0.909 224 L CB 0.084 42.070 42.059 -0.121 0.000 1.277 224 L HN 0.142 nan 8.230 nan 0.000 0.433 225 H N 0.546 119.610 119.070 -0.010 0.000 2.500 225 H HA 0.337 4.894 4.556 0.002 0.000 0.351 225 H C 0.508 175.822 175.328 -0.024 0.000 1.281 225 H CA -0.389 55.645 56.048 -0.024 0.000 1.368 225 H CB 1.498 31.239 29.762 -0.035 0.000 1.616 225 H HN 0.496 nan 8.280 nan 0.000 0.591 226 T N -1.796 112.828 114.554 0.117 0.000 2.667 226 T HA 0.011 4.362 4.350 0.002 0.000 0.305 226 T C 1.044 175.733 174.700 -0.018 0.000 1.022 226 T CA -0.432 61.694 62.100 0.042 0.000 0.995 226 T CB 0.501 69.392 68.868 0.038 0.000 1.026 226 T HN 0.595 nan 8.240 nan 0.000 0.527 227 E N -0.685 119.434 120.200 -0.135 0.000 2.511 227 E HA -0.046 4.305 4.350 0.002 0.000 0.196 227 E C 1.654 178.116 176.600 -0.230 0.000 1.066 227 E CA 0.054 56.344 56.400 -0.183 0.000 0.871 227 E CB -0.057 29.517 29.700 -0.211 0.000 0.863 227 E HN 0.573 nan 8.360 nan 0.000 0.520 228 H N -0.333 118.698 119.070 -0.065 0.000 2.482 228 H HA -0.030 4.528 4.556 0.002 0.000 0.286 228 H C 2.028 177.272 175.328 -0.141 0.000 1.017 228 H CA 0.504 56.492 56.048 -0.099 0.000 1.322 228 H CB 0.230 29.924 29.762 -0.113 0.000 1.426 228 H HN 0.159 nan 8.280 nan 0.000 0.546 229 L N 0.703 121.887 121.223 -0.064 0.000 2.027 229 L HA -0.008 4.333 4.340 0.002 0.000 0.206 229 L C 2.565 179.307 176.870 -0.212 0.000 1.074 229 L CA 1.740 56.453 54.840 -0.211 0.000 0.745 229 L CB -0.986 40.842 42.059 -0.386 0.000 0.898 229 L HN 0.246 nan 8.230 nan 0.000 0.433 230 G N 0.021 108.732 108.800 -0.149 0.000 2.574 230 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 230 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 230 G C -0.732 174.101 174.900 -0.112 0.000 1.173 230 G CA 1.151 46.178 45.100 -0.122 0.000 0.772 230 G HN 0.420 nan 8.290 nan 0.000 0.585 231 P HA 0.072 nan 4.420 nan 0.000 0.225 231 P C 2.084 179.324 177.300 -0.099 0.000 1.156 231 P CA 0.699 63.751 63.100 -0.081 0.000 0.787 231 P CB -0.032 31.632 31.700 -0.059 0.000 0.802 232 M N -0.972 118.555 119.600 -0.122 0.000 2.065 232 M HA -0.136 4.345 4.480 0.002 0.000 0.259 232 M C 2.007 178.203 176.300 -0.172 0.000 1.069 232 M CA 1.905 57.116 55.300 -0.148 0.000 1.110 232 M CB -0.887 31.601 32.600 -0.186 0.000 1.328 232 M HN -0.074 nan 8.290 nan 0.000 0.405 233 L N -0.630 120.455 121.223 -0.230 0.000 2.141 233 L HA -0.119 4.222 4.340 0.002 0.000 0.209 233 L C 2.746 179.550 176.870 -0.110 0.000 1.094 233 L CA 0.814 55.508 54.840 -0.243 0.000 0.763 233 L CB -0.828 41.025 42.059 -0.343 0.000 0.908 233 L HN 0.287 nan 8.230 nan 0.000 0.437 234 A N -0.232 122.536 122.820 -0.086 0.000 1.940 234 A HA -0.256 4.065 4.320 0.002 0.000 0.219 234 A C 2.276 179.850 177.584 -0.015 0.000 1.176 234 A CA 1.873 53.890 52.037 -0.033 0.000 0.631 234 A CB -0.407 18.563 19.000 -0.051 0.000 0.814 234 A HN 0.446 nan 8.150 nan 0.000 0.446 235 E N -1.077 119.091 120.200 -0.052 0.000 2.046 235 E HA -0.142 4.209 4.350 0.002 0.000 0.190 235 E C 2.066 178.680 176.600 0.023 0.000 0.982 235 E CA 1.112 57.487 56.400 -0.041 0.000 0.800 235 E CB -0.166 29.494 29.700 -0.067 0.000 0.756 235 E HN 0.669 nan 8.360 nan 0.000 0.449 236 M N 0.312 119.909 119.600 -0.005 0.000 2.159 236 M HA -0.206 4.275 4.480 0.002 0.000 0.263 236 M C 1.497 177.908 176.300 0.184 0.000 1.063 236 M CA 1.648 56.968 55.300 0.033 0.000 1.110 236 M CB 0.209 32.748 32.600 -0.102 0.000 1.374 236 M HN 0.029 nan 8.290 nan 0.000 0.411 237 Q N -1.580 118.321 119.800 0.169 0.000 2.356 237 Q HA -0.061 4.280 4.340 0.002 0.000 0.205 237 Q C 1.416 177.551 176.000 0.224 0.000 0.901 237 Q CA 0.106 56.085 55.803 0.294 0.000 0.938 237 Q CB -0.112 28.745 28.738 0.198 0.000 1.081 237 Q HN 0.522 nan 8.270 nan 0.000 0.517 238 Y N 2.375 122.704 120.300 0.048 0.000 2.002 238 Y HA -0.372 4.179 4.550 0.002 0.000 0.268 238 Y C 2.021 177.919 175.900 -0.003 0.000 1.177 238 Y CA 1.893 60.002 58.100 0.014 0.000 1.111 238 Y CB -0.561 37.897 38.460 -0.004 0.000 0.952 238 Y HN 0.190 nan 8.280 nan 0.000 0.491 239 L N 0.769 121.921 121.223 -0.118 0.000 2.013 239 L HA -0.270 4.072 4.340 0.002 0.000 0.212 239 L C 2.297 179.031 176.870 -0.228 0.000 1.073 239 L CA 2.104 56.770 54.840 -0.291 0.000 0.753 239 L CB -1.288 40.567 42.059 -0.340 0.000 0.890 239 L HN 0.389 nan 8.230 nan 0.000 0.432 240 Q N -0.613 119.067 119.800 -0.200 0.000 2.096 240 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 240 Q C 2.307 178.311 176.000 0.007 0.000 0.982 240 Q CA 1.332 57.078 55.803 -0.094 0.000 0.850 240 Q CB -0.317 28.363 28.738 -0.096 0.000 0.901 240 Q HN 0.485 nan 8.270 nan 0.000 0.422 241 R N 0.003 120.508 120.500 0.008 0.000 2.073 241 R HA -0.064 4.278 4.340 0.002 0.000 0.234 241 R C 2.434 178.712 176.300 -0.036 0.000 1.134 241 R CA 0.843 56.953 56.100 0.015 0.000 0.952 241 R CB -1.373 28.953 30.300 0.043 0.000 0.850 241 R HN 0.153 nan 8.270 nan 0.000 0.433 242 V N 1.152 120.981 119.914 -0.143 0.000 2.332 242 V HA -0.149 3.972 4.120 0.002 0.000 0.248 242 V C 1.492 177.558 176.094 -0.047 0.000 1.055 242 V CA 1.352 63.556 62.300 -0.159 0.000 1.038 242 V CB -0.292 31.321 31.823 -0.349 0.000 0.651 242 V HN 0.159 nan 8.190 nan 0.000 0.450 243 L N 2.189 123.424 121.223 0.019 0.000 2.495 243 L HA 0.368 4.710 4.340 0.002 0.000 0.248 243 L C -2.481 174.477 176.870 0.146 0.000 1.229 243 L CA -1.402 53.499 54.840 0.103 0.000 0.942 243 L CB 1.370 43.554 42.059 0.208 0.000 1.242 243 L HN 0.181 nan 8.230 nan 0.000 0.484 244 P HA 0.159 nan 4.420 nan 0.000 0.274 244 P C 0.629 177.975 177.300 0.077 0.000 1.246 244 P CA 0.199 63.354 63.100 0.092 0.000 0.795 244 P CB 1.005 32.742 31.700 0.062 0.000 1.006 245 G N 0.370 109.221 108.800 0.085 0.000 2.350 245 G HA2 -0.180 3.781 3.960 0.002 0.000 0.298 245 G HA3 -0.180 3.781 3.960 0.002 0.000 0.298 245 G C -0.239 174.656 174.900 -0.009 0.000 1.037 245 G CA -0.093 45.035 45.100 0.045 0.000 1.074 245 G HN 0.559 nan 8.290 nan 0.000 0.511 246 Q N -0.769 119.023 119.800 -0.013 0.000 2.372 246 Q HA 0.424 4.766 4.340 0.002 0.000 0.273 246 Q C -0.253 175.503 176.000 -0.406 0.000 1.078 246 Q CA -0.806 54.832 55.803 -0.275 0.000 0.806 246 Q CB 1.705 30.140 28.738 -0.505 0.000 1.332 246 Q HN 0.388 nan 8.270 nan 0.000 0.435 247 Q N 1.342 120.888 119.800 -0.423 0.000 2.288 247 Q HA 0.290 4.631 4.340 0.002 0.000 0.258 247 Q C -0.681 175.046 176.000 -0.455 0.000 0.957 247 Q CA 0.304 55.938 55.803 -0.281 0.000 0.919 247 Q CB 0.522 29.166 28.738 -0.158 0.000 1.185 247 Q HN 0.419 nan 8.270 nan 0.000 0.408 248 W N 0.000 121.268 121.300 -0.054 0.000 2.388 248 W HA 0.000 4.661 4.660 0.002 0.000 0.303 248 W CA 0.000 57.312 57.345 -0.055 0.000 1.226 248 W CB 0.000 29.410 29.460 -0.084 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535