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 3bho_1_A DATA FIRST_RESID 20 DATA SEQUENCE FGNKYIQQTK PLTLERTINL YPLTNYTFGT KEPLYEKDSS VAARFQRMRE DATA SEQUENCE EFDKIGMRRT VEGVLIVHEH RLPHVLLLQL GTTFFKLPGG ELNPGEDEVE DATA SEQUENCE GLKRLMTEIL GRXXXXXQDW VIDDCIGNWW RPNFEPPQYP YIPAHITKPK DATA SEQUENCE EHKKLFLVQL QEKALFAVPK NYKLVAAPLF ELYDNAPGYG PIISSLPQLL DATA SEQUENCE SRFNFIYN 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.765 175.800 -0.058 0.000 0.967 20 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 20 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 21 G N 1.637 110.648 108.800 0.351 0.000 2.199 21 G HA2 -0.229 3.725 3.960 -0.009 0.000 0.254 21 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.254 21 G C -0.253 174.582 174.900 -0.108 0.000 0.982 21 G CA 0.217 45.400 45.100 0.139 0.000 0.632 21 G HN 0.607 nan 8.290 nan 0.000 0.529 22 N N 0.643 119.079 118.700 -0.440 0.000 2.408 22 N HA 0.545 5.279 4.740 -0.009 0.000 0.260 22 N C 0.174 175.333 175.510 -0.585 0.000 1.242 22 N CA 0.197 52.943 53.050 -0.507 0.000 0.959 22 N CB 0.562 38.682 38.487 -0.612 0.000 1.201 22 N HN 0.445 nan 8.380 nan 0.000 0.511 23 K N 0.690 120.827 120.400 -0.438 0.000 2.316 23 K HA 0.362 4.676 4.320 -0.009 0.000 0.251 23 K C -1.088 175.305 176.600 -0.344 0.000 0.934 23 K CA -0.588 55.486 56.287 -0.355 0.000 0.802 23 K CB 1.249 33.663 32.500 -0.143 0.000 1.171 23 K HN 0.354 nan 8.250 nan 0.000 0.426 24 Y N 1.882 122.158 120.300 -0.040 0.000 2.316 24 Y HA 0.177 4.721 4.550 -0.009 0.000 0.331 24 Y C 0.724 176.615 175.900 -0.014 0.000 1.083 24 Y CA -0.981 57.101 58.100 -0.030 0.000 1.206 24 Y CB 0.445 38.906 38.460 0.001 0.000 1.195 24 Y HN 0.272 nan 8.280 nan 0.000 0.497 25 I N 4.028 124.685 120.570 0.146 0.000 2.648 25 I HA -0.039 4.126 4.170 -0.009 0.000 0.284 25 I C 0.584 176.751 176.117 0.083 0.000 1.153 25 I CA -0.360 60.988 61.300 0.080 0.000 1.426 25 I CB 0.377 38.409 38.000 0.052 0.000 1.381 25 I HN 0.702 nan 8.210 nan 0.000 0.571 26 Q N 6.145 125.981 119.800 0.060 0.000 2.364 26 Q HA 0.115 4.450 4.340 -0.009 0.000 0.267 26 Q C -0.325 175.695 176.000 0.032 0.000 0.999 26 Q CA -0.369 55.463 55.803 0.048 0.000 0.886 26 Q CB 1.080 29.841 28.738 0.038 0.000 1.243 26 Q HN 0.643 nan 8.270 nan 0.000 0.415 27 Q N 1.625 121.439 119.800 0.023 0.000 2.306 27 Q HA 0.168 4.503 4.340 -0.009 0.000 0.241 27 Q C -0.733 175.275 176.000 0.013 0.000 0.948 27 Q CA -0.445 55.366 55.803 0.013 0.000 0.886 27 Q CB 1.155 29.896 28.738 0.004 0.000 1.227 27 Q HN 0.737 nan 8.270 nan 0.000 0.457 28 T N 2.427 116.988 114.554 0.011 0.000 2.939 28 T HA -0.028 4.316 4.350 -0.009 0.000 0.319 28 T C -0.269 174.436 174.700 0.008 0.000 1.082 28 T CA -0.093 62.014 62.100 0.010 0.000 1.133 28 T CB 0.347 69.222 68.868 0.011 0.000 1.019 28 T HN 0.413 nan 8.240 nan 0.000 0.548 29 K N 3.703 124.106 120.400 0.005 0.000 2.485 29 K HA 0.113 4.428 4.320 -0.009 0.000 0.277 29 K C -2.097 174.503 176.600 0.001 0.000 0.990 29 K CA -1.198 55.089 56.287 0.001 0.000 0.994 29 K CB -0.386 32.112 32.500 -0.004 0.000 0.906 29 K HN 0.530 nan 8.250 nan 0.000 0.488 30 P HA 0.019 nan 4.420 nan 0.000 0.265 30 P C 0.657 177.956 177.300 -0.002 0.000 1.187 30 P CA 0.154 63.254 63.100 -0.000 0.000 0.766 30 P CB 0.326 32.024 31.700 -0.004 0.000 0.820 31 L N 1.574 122.801 121.223 0.007 0.000 2.456 31 L HA -0.123 4.211 4.340 -0.009 0.000 0.224 31 L C 2.059 178.927 176.870 -0.004 0.000 1.148 31 L CA 1.617 56.464 54.840 0.012 0.000 0.825 31 L CB -1.016 41.063 42.059 0.032 0.000 0.937 31 L HN 0.523 nan 8.230 nan 0.000 0.450 32 T N -2.957 111.590 114.554 -0.011 0.000 2.985 32 T HA -0.101 4.243 4.350 -0.009 0.000 0.266 32 T C 1.696 176.365 174.700 -0.051 0.000 1.076 32 T CA 0.403 62.486 62.100 -0.028 0.000 1.135 32 T CB -0.047 68.811 68.868 -0.017 0.000 0.890 32 T HN 0.151 nan 8.240 nan 0.000 0.480 33 L N 0.895 122.094 121.223 -0.040 0.000 2.202 33 L HA 0.452 4.786 4.340 -0.009 0.000 0.205 33 L C 0.613 177.447 176.870 -0.060 0.000 1.083 33 L CA 1.092 55.904 54.840 -0.047 0.000 0.790 33 L CB 0.062 42.104 42.059 -0.029 0.000 0.942 33 L HN 0.396 nan 8.230 nan 0.000 0.452 34 E N -0.282 119.888 120.200 -0.050 0.000 2.361 34 E HA 0.297 4.642 4.350 -0.009 0.000 0.270 34 E C -1.138 175.440 176.600 -0.036 0.000 0.911 34 E CA -0.589 55.778 56.400 -0.055 0.000 0.818 34 E CB 0.791 30.469 29.700 -0.037 0.000 1.332 34 E HN -0.042 nan 8.360 nan 0.000 0.402 35 R N 2.743 123.214 120.500 -0.048 0.000 2.239 35 R HA 0.364 4.699 4.340 -0.009 0.000 0.332 35 R C -1.272 175.064 176.300 0.060 0.000 0.988 35 R CA -0.187 55.934 56.100 0.035 0.000 0.859 35 R CB 1.018 31.367 30.300 0.081 0.000 1.148 35 R HN 0.354 nan 8.270 nan 0.000 0.482 36 T N 5.582 120.156 114.554 0.033 0.000 2.806 36 T HA 0.465 4.809 4.350 -0.009 0.000 0.290 36 T C -0.143 174.562 174.700 0.009 0.000 0.966 36 T CA -0.286 61.811 62.100 -0.005 0.000 1.060 36 T CB 0.555 69.418 68.868 -0.009 0.000 0.927 36 T HN 0.307 nan 8.240 nan 0.000 0.485 37 I N 3.669 124.222 120.570 -0.028 0.000 2.466 37 I HA 0.311 4.476 4.170 -0.009 0.000 0.289 37 I C -0.088 176.054 176.117 0.041 0.000 1.026 37 I CA -0.942 60.368 61.300 0.018 0.000 1.078 37 I CB 1.857 39.855 38.000 -0.004 0.000 1.249 37 I HN 0.520 nan 8.210 nan 0.000 0.429 38 N N 6.799 125.503 118.700 0.007 0.000 2.458 38 N HA 0.461 5.196 4.740 -0.009 0.000 0.270 38 N C -0.638 174.749 175.510 -0.205 0.000 1.102 38 N CA -0.160 52.814 53.050 -0.126 0.000 0.967 38 N CB 1.716 40.152 38.487 -0.085 0.000 1.078 38 N HN 0.437 nan 8.380 nan 0.000 0.471 39 L N 2.513 123.530 121.223 -0.343 0.000 2.330 39 L HA 0.521 4.855 4.340 -0.009 0.000 0.271 39 L C -0.837 175.837 176.870 -0.326 0.000 1.013 39 L CA -0.878 53.851 54.840 -0.184 0.000 0.816 39 L CB 1.040 43.067 42.059 -0.053 0.000 1.287 39 L HN 0.398 nan 8.230 nan 0.000 0.435 40 Y N 0.264 120.775 120.300 0.351 0.000 2.570 40 Y HA 0.437 4.982 4.550 -0.009 0.000 0.345 40 Y C -2.262 173.640 175.900 0.003 0.000 1.014 40 Y CA -2.632 55.616 58.100 0.247 0.000 1.063 40 Y CB 1.328 39.900 38.460 0.186 0.000 1.272 40 Y HN 0.357 nan 8.280 nan 0.000 0.477 41 P HA -0.026 nan 4.420 nan 0.000 0.265 41 P C 0.956 178.234 177.300 -0.037 0.000 1.187 41 P CA 0.264 63.184 63.100 -0.300 0.000 0.766 41 P CB 0.742 32.361 31.700 -0.136 0.000 0.820 42 L N 3.208 124.387 121.223 -0.074 0.000 2.079 42 L HA -0.201 4.134 4.340 -0.009 0.000 0.210 42 L C 1.868 178.810 176.870 0.121 0.000 1.081 42 L CA 2.401 57.289 54.840 0.079 0.000 0.752 42 L CB -0.772 41.246 42.059 -0.070 0.000 0.896 42 L HN 0.456 nan 8.230 nan 0.000 0.433 43 T N -4.079 110.479 114.554 0.006 0.000 3.098 43 T HA -0.085 4.259 4.350 -0.009 0.000 0.266 43 T C 1.298 175.948 174.700 -0.084 0.000 1.145 43 T CA 1.051 63.144 62.100 -0.012 0.000 1.092 43 T CB -0.544 68.308 68.868 -0.027 0.000 0.908 43 T HN 0.297 nan 8.240 nan 0.000 0.526 44 N N 0.347 118.926 118.700 -0.203 0.000 2.467 44 N HA 0.175 4.910 4.740 -0.009 0.000 0.184 44 N C -0.894 174.188 175.510 -0.714 0.000 1.106 44 N CA 0.234 52.992 53.050 -0.486 0.000 0.892 44 N CB -0.001 38.084 38.487 -0.669 0.000 0.969 44 N HN 0.563 nan 8.380 nan 0.000 0.454 45 Y N -0.978 119.338 120.300 0.025 0.000 2.446 45 Y HA 0.526 5.071 4.550 -0.009 0.000 0.345 45 Y C 0.619 176.582 175.900 0.106 0.000 0.984 45 Y CA -1.213 56.923 58.100 0.061 0.000 1.058 45 Y CB 1.734 40.327 38.460 0.222 0.000 1.220 45 Y HN -0.204 nan 8.280 nan 0.000 0.455 46 T N -0.369 114.327 114.554 0.237 0.000 2.841 46 T HA 0.813 5.157 4.350 -0.009 0.000 0.296 46 T C -1.260 173.641 174.700 0.335 0.000 1.166 46 T CA -0.888 61.343 62.100 0.218 0.000 1.007 46 T CB 1.849 70.737 68.868 0.035 0.000 1.253 46 T HN 0.544 nan 8.240 nan 0.000 0.511 47 F N -1.054 118.989 119.950 0.155 0.000 2.599 47 F HA 0.927 5.449 4.527 -0.009 0.000 0.311 47 F C -0.353 175.505 175.800 0.097 0.000 1.076 47 F CA -0.970 57.136 58.000 0.176 0.000 0.937 47 F CB 1.415 40.540 39.000 0.209 0.000 1.282 47 F HN 0.983 nan 8.300 nan 0.000 0.460 48 G N 0.194 109.026 108.800 0.053 0.000 2.569 48 G HA2 0.583 4.538 3.960 -0.009 0.000 0.300 48 G HA3 0.583 4.538 3.960 -0.009 0.000 0.300 48 G C -1.234 173.764 174.900 0.163 0.000 1.269 48 G CA -0.661 44.392 45.100 -0.078 0.000 0.959 48 G HN 0.985 nan 8.290 nan 0.000 0.478 49 T N -1.898 112.711 114.554 0.093 0.000 2.934 49 T HA 0.719 5.063 4.350 -0.009 0.000 0.283 49 T C -0.093 174.645 174.700 0.064 0.000 1.005 49 T CA -0.617 61.568 62.100 0.142 0.000 1.041 49 T CB 1.699 70.636 68.868 0.115 0.000 1.042 49 T HN 0.865 nan 8.240 nan 0.000 0.505 50 K N -0.026 120.394 120.400 0.034 0.000 2.495 50 K HA 0.588 4.902 4.320 -0.009 0.000 0.268 50 K C -0.886 175.676 176.600 -0.063 0.000 1.008 50 K CA -1.137 55.142 56.287 -0.013 0.000 0.882 50 K CB 1.117 33.609 32.500 -0.015 0.000 1.443 50 K HN 0.330 nan 8.250 nan 0.000 0.447 51 E N 2.155 122.304 120.200 -0.085 0.000 2.459 51 E HA 0.060 4.405 4.350 -0.009 0.000 0.264 51 E C -2.057 174.408 176.600 -0.225 0.000 1.055 51 E CA -1.428 54.895 56.400 -0.129 0.000 0.957 51 E CB -0.062 29.565 29.700 -0.120 0.000 0.952 51 E HN 0.468 nan 8.360 nan 0.000 0.448 52 P HA 0.011 nan 4.420 nan 0.000 0.269 52 P C -0.444 176.480 177.300 -0.626 0.000 1.209 52 P CA -0.281 62.550 63.100 -0.448 0.000 0.776 52 P CB 0.568 32.011 31.700 -0.429 0.000 0.876 53 L N 4.336 125.175 121.223 -0.640 0.000 2.316 53 L HA 0.411 4.745 4.340 -0.009 0.000 0.280 53 L C -1.060 175.645 176.870 -0.275 0.000 1.006 53 L CA -0.946 53.598 54.840 -0.492 0.000 0.836 53 L CB 0.214 41.981 42.059 -0.487 0.000 1.221 53 L HN 0.159 nan 8.230 nan 0.000 0.418 54 Y N 2.705 122.990 120.300 -0.025 0.000 2.320 54 Y HA 0.425 4.973 4.550 -0.003 0.000 0.324 54 Y C 0.755 176.687 175.900 0.054 0.000 1.190 54 Y CA -0.854 57.264 58.100 0.030 0.000 1.215 54 Y CB 0.587 39.055 38.460 0.013 0.000 1.221 54 Y HN 0.478 nan 8.280 nan 0.000 0.486 55 E N 1.391 121.748 120.200 0.261 0.000 2.384 55 E HA 0.059 4.404 4.350 -0.009 0.000 0.266 55 E C 1.026 177.692 176.600 0.111 0.000 1.012 55 E CA 0.276 56.775 56.400 0.164 0.000 0.901 55 E CB 0.732 30.521 29.700 0.147 0.000 0.967 55 E HN 0.812 nan 8.360 nan 0.000 0.435 56 K N 3.327 123.771 120.400 0.075 0.000 2.148 56 K HA -0.092 4.223 4.320 -0.009 0.000 0.204 56 K C 0.461 177.073 176.600 0.021 0.000 1.050 56 K CA 1.380 57.695 56.287 0.046 0.000 0.942 56 K CB -0.202 32.317 32.500 0.032 0.000 0.724 56 K HN 0.413 nan 8.250 nan 0.000 0.446 57 D N -0.308 120.095 120.400 0.006 0.000 2.303 57 D HA 0.295 4.930 4.640 -0.009 0.000 0.236 57 D C 0.235 176.520 176.300 -0.025 0.000 1.068 57 D CA -0.269 53.717 54.000 -0.023 0.000 0.830 57 D CB 2.029 42.792 40.800 -0.061 0.000 1.109 57 D HN 0.114 nan 8.370 nan 0.000 0.496 58 S N 1.008 116.691 115.700 -0.030 0.000 2.356 58 S HA -0.075 4.390 4.470 -0.009 0.000 0.223 58 S C 1.198 175.769 174.600 -0.049 0.000 1.032 58 S CA 0.837 59.015 58.200 -0.038 0.000 1.005 58 S CB 0.089 63.266 63.200 -0.039 0.000 0.867 58 S HN 0.702 nan 8.310 nan 0.000 0.449 59 S N -0.863 114.806 115.700 -0.051 0.000 2.732 59 S HA 0.518 4.982 4.470 -0.009 0.000 0.293 59 S C 0.840 175.403 174.600 -0.062 0.000 1.159 59 S CA -0.656 57.510 58.200 -0.057 0.000 0.847 59 S CB 1.207 64.385 63.200 -0.037 0.000 1.169 59 S HN -0.091 nan 8.310 nan 0.000 0.501 60 V N 1.279 121.169 119.914 -0.041 0.000 2.343 60 V HA -0.110 4.005 4.120 -0.009 0.000 0.247 60 V C 3.003 179.148 176.094 0.084 0.000 1.051 60 V CA 2.472 64.773 62.300 0.002 0.000 1.036 60 V CB -1.780 30.092 31.823 0.083 0.000 0.654 60 V HN 0.969 nan 8.190 nan 0.000 0.451 61 A N 0.226 123.089 122.820 0.071 0.000 1.858 61 A HA -0.127 4.188 4.320 -0.009 0.000 0.216 61 A C 2.427 180.044 177.584 0.054 0.000 1.190 61 A CA 2.189 54.277 52.037 0.086 0.000 0.617 61 A CB -0.879 18.146 19.000 0.040 0.000 0.827 61 A HN 0.580 nan 8.150 nan 0.000 0.443 62 A N -0.638 122.185 122.820 0.005 0.000 1.969 62 A HA -0.114 4.201 4.320 -0.009 0.000 0.218 62 A C 2.198 179.757 177.584 -0.041 0.000 1.169 62 A CA 1.695 53.724 52.037 -0.014 0.000 0.635 62 A CB -0.450 18.536 19.000 -0.024 0.000 0.810 62 A HN 0.574 nan 8.150 nan 0.000 0.445 63 R N -1.437 119.003 120.500 -0.100 0.000 2.070 63 R HA -0.111 4.223 4.340 -0.009 0.000 0.233 63 R C 1.585 177.741 176.300 -0.240 0.000 1.137 63 R CA 1.953 57.918 56.100 -0.224 0.000 0.945 63 R CB -0.402 29.655 30.300 -0.405 0.000 0.845 63 R HN 0.432 nan 8.270 nan 0.000 0.430 64 F N 0.647 120.604 119.950 0.012 0.000 2.407 64 F HA -0.035 4.482 4.527 -0.016 0.000 0.299 64 F C 2.463 178.223 175.800 -0.066 0.000 1.097 64 F CA 0.806 58.816 58.000 0.018 0.000 1.422 64 F CB -0.369 38.653 39.000 0.036 0.000 1.067 64 F HN 0.169 nan 8.300 nan 0.000 0.539 65 Q N 1.004 120.849 119.800 0.075 0.000 2.083 65 Q HA -0.152 4.183 4.340 -0.009 0.000 0.198 65 Q C 2.342 178.325 176.000 -0.029 0.000 0.969 65 Q CA 1.585 57.383 55.803 -0.008 0.000 0.838 65 Q CB -0.309 28.427 28.738 -0.003 0.000 0.900 65 Q HN 0.340 nan 8.270 nan 0.000 0.436 66 R N -0.739 119.756 120.500 -0.009 0.000 2.092 66 R HA -0.054 4.281 4.340 -0.009 0.000 0.231 66 R C 2.292 178.614 176.300 0.036 0.000 1.119 66 R CA 1.396 57.498 56.100 0.004 0.000 0.970 66 R CB -0.250 30.050 30.300 -0.001 0.000 0.864 66 R HN 0.425 nan 8.270 nan 0.000 0.440 67 M N 0.165 119.801 119.600 0.059 0.000 2.117 67 M HA -0.185 4.290 4.480 -0.009 0.000 0.262 67 M C 2.026 178.427 176.300 0.169 0.000 1.065 67 M CA 1.700 57.110 55.300 0.184 0.000 1.114 67 M CB 0.024 32.814 32.600 0.315 0.000 1.361 67 M HN 0.129 nan 8.290 nan 0.000 0.408 68 R N -0.086 120.294 120.500 -0.199 0.000 2.062 68 R HA -0.138 4.196 4.340 -0.009 0.000 0.231 68 R C 2.020 178.274 176.300 -0.076 0.000 1.136 68 R CA 1.950 57.720 56.100 -0.550 0.000 0.948 68 R CB -0.433 29.447 30.300 -0.699 0.000 0.845 68 R HN 0.517 nan 8.270 nan 0.000 0.430 69 E N 0.643 120.822 120.200 -0.034 0.000 2.058 69 E HA -0.216 4.129 4.350 -0.009 0.000 0.194 69 E C 1.933 178.582 176.600 0.081 0.000 0.997 69 E CA 1.422 57.836 56.400 0.023 0.000 0.801 69 E CB -0.010 29.695 29.700 0.009 0.000 0.746 69 E HN 0.437 nan 8.360 nan 0.000 0.450 70 E N 0.108 120.375 120.200 0.111 0.000 2.150 70 E HA -0.163 4.182 4.350 -0.009 0.000 0.193 70 E C 1.878 178.587 176.600 0.182 0.000 0.985 70 E CA 0.505 56.980 56.400 0.126 0.000 0.814 70 E CB -0.175 29.600 29.700 0.125 0.000 0.752 70 E HN 0.192 nan 8.360 nan 0.000 0.466 71 F N 2.635 122.670 119.950 0.142 0.000 2.161 71 F HA -0.193 4.328 4.527 -0.010 0.000 0.300 71 F C 1.629 177.516 175.800 0.144 0.000 1.089 71 F CA 1.474 59.594 58.000 0.199 0.000 1.282 71 F CB 0.100 39.336 39.000 0.393 0.000 1.010 71 F HN -0.103 nan 8.300 nan 0.000 0.485 72 D N -0.128 120.372 120.400 0.167 0.000 2.269 72 D HA -0.094 4.541 4.640 -0.009 0.000 0.208 72 D C 1.967 178.258 176.300 -0.015 0.000 0.963 72 D CA 0.865 54.899 54.000 0.056 0.000 0.864 72 D CB -0.016 40.846 40.800 0.104 0.000 0.936 72 D HN 0.427 nan 8.370 nan 0.000 0.505 73 K N 0.305 120.704 120.400 -0.002 0.000 2.108 73 K HA 0.134 4.448 4.320 -0.009 0.000 0.204 73 K C 2.138 178.718 176.600 -0.034 0.000 1.036 73 K CA 0.513 56.795 56.287 -0.009 0.000 0.965 73 K CB 0.395 32.904 32.500 0.015 0.000 0.804 73 K HN 0.160 nan 8.250 nan 0.000 0.454 74 I N -2.736 117.814 120.570 -0.032 0.000 4.082 74 I HA 0.344 4.509 4.170 -0.009 0.000 0.337 74 I C 0.675 176.739 176.117 -0.087 0.000 1.352 74 I CA -0.155 61.123 61.300 -0.036 0.000 1.097 74 I CB 0.540 38.545 38.000 0.008 0.000 1.048 74 I HN 0.218 nan 8.210 nan 0.000 0.393 75 G N 2.512 111.179 108.800 -0.220 0.000 2.568 75 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.222 75 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.222 75 G C -0.229 174.583 174.900 -0.146 0.000 1.321 75 G CA -0.066 44.767 45.100 -0.445 0.000 0.893 75 G HN 0.489 nan 8.290 nan 0.000 0.569 76 M N 0.967 120.602 119.600 0.058 0.000 2.255 76 M HA 0.204 4.679 4.480 -0.009 0.000 0.356 76 M C 1.011 177.480 176.300 0.281 0.000 1.338 76 M CA 0.217 55.757 55.300 0.400 0.000 0.962 76 M CB 0.231 33.048 32.600 0.361 0.000 1.877 76 M HN 0.698 nan 8.290 nan 0.000 0.463 77 R N 4.993 125.677 120.500 0.306 0.000 2.491 77 R HA 0.224 4.558 4.340 -0.009 0.000 0.283 77 R C -0.991 175.397 176.300 0.148 0.000 1.072 77 R CA -0.029 56.190 56.100 0.198 0.000 1.048 77 R CB 0.631 31.042 30.300 0.185 0.000 0.983 77 R HN 0.743 nan 8.270 nan 0.000 0.450 78 R N 3.094 123.648 120.500 0.090 0.000 2.337 78 R HA 0.253 4.587 4.340 -0.009 0.000 0.319 78 R C -0.922 175.367 176.300 -0.017 0.000 0.954 78 R CA -0.530 55.587 56.100 0.028 0.000 0.840 78 R CB 2.175 32.499 30.300 0.041 0.000 1.164 78 R HN 0.584 nan 8.270 nan 0.000 0.472 79 T N 2.330 116.843 114.554 -0.069 0.000 2.888 79 T HA 0.487 4.832 4.350 -0.009 0.000 0.284 79 T C -0.297 174.350 174.700 -0.087 0.000 1.017 79 T CA -0.675 61.388 62.100 -0.062 0.000 1.022 79 T CB 1.780 70.617 68.868 -0.051 0.000 1.013 79 T HN 0.374 nan 8.240 nan 0.000 0.465 80 V N 0.248 120.142 119.914 -0.035 0.000 2.789 80 V HA 0.812 4.926 4.120 -0.009 0.000 0.311 80 V C -0.981 175.119 176.094 0.011 0.000 1.073 80 V CA -0.991 61.328 62.300 0.031 0.000 0.921 80 V CB 2.071 33.952 31.823 0.097 0.000 1.009 80 V HN 0.903 nan 8.190 nan 0.000 0.426 81 E N 1.873 122.101 120.200 0.046 0.000 2.314 81 E HA 0.667 5.012 4.350 -0.009 0.000 0.272 81 E C -0.459 176.158 176.600 0.028 0.000 0.884 81 E CA -0.726 55.668 56.400 -0.011 0.000 0.753 81 E CB 2.568 32.237 29.700 -0.051 0.000 1.213 81 E HN 1.124 nan 8.360 nan 0.000 0.432 82 G N 0.797 109.565 108.800 -0.052 0.000 2.356 82 G HA2 0.478 4.432 3.960 -0.009 0.000 0.322 82 G HA3 0.478 4.432 3.960 -0.009 0.000 0.322 82 G C -0.715 174.141 174.900 -0.072 0.000 1.125 82 G CA -0.407 44.659 45.100 -0.057 0.000 0.885 82 G HN 0.255 nan 8.290 nan 0.000 0.467 83 V N 3.509 123.405 119.914 -0.029 0.000 2.313 83 V HA 0.285 4.399 4.120 -0.009 0.000 0.278 83 V C -0.582 175.483 176.094 -0.049 0.000 1.017 83 V CA -0.640 61.633 62.300 -0.045 0.000 0.823 83 V CB 0.877 32.695 31.823 -0.009 0.000 1.010 83 V HN 0.486 nan 8.190 nan 0.000 0.443 84 L N 6.782 127.954 121.223 -0.084 0.000 2.282 84 L HA 0.587 4.922 4.340 -0.009 0.000 0.288 84 L C -0.132 176.681 176.870 -0.094 0.000 1.033 84 L CA 0.118 54.916 54.840 -0.070 0.000 0.807 84 L CB 1.251 43.248 42.059 -0.103 0.000 1.209 84 L HN 0.430 nan 8.230 nan 0.000 0.423 85 I N 3.967 124.492 120.570 -0.075 0.000 2.530 85 I HA 0.741 4.906 4.170 -0.009 0.000 0.297 85 I C -0.070 176.004 176.117 -0.072 0.000 1.011 85 I CA -0.928 60.309 61.300 -0.106 0.000 1.107 85 I CB 1.998 39.891 38.000 -0.178 0.000 1.285 85 I HN 0.432 nan 8.210 nan 0.000 0.436 86 V N 1.766 121.652 119.914 -0.048 0.000 3.105 86 V HA 0.758 4.872 4.120 -0.009 0.000 0.311 86 V C -1.307 174.850 176.094 0.105 0.000 1.287 86 V CA -0.593 61.729 62.300 0.037 0.000 1.066 86 V CB 2.036 33.846 31.823 -0.020 0.000 1.105 86 V HN 0.986 nan 8.190 nan 0.000 0.462 87 H N -1.396 117.708 119.070 0.057 0.000 3.016 87 H HA 0.851 5.402 4.556 -0.009 0.000 0.362 87 H C -1.252 174.047 175.328 -0.049 0.000 1.233 87 H CA -0.411 55.673 56.048 0.059 0.000 1.124 87 H CB 2.053 31.952 29.762 0.228 0.000 1.850 87 H HN 0.977 nan 8.280 nan 0.000 0.549 88 E N 0.491 120.702 120.200 0.020 0.000 2.274 88 E HA 0.384 4.729 4.350 -0.009 0.000 0.269 88 E C -0.772 175.922 176.600 0.156 0.000 0.891 88 E CA 0.206 56.581 56.400 -0.042 0.000 0.784 88 E CB 0.582 30.142 29.700 -0.233 0.000 1.225 88 E HN 1.245 nan 8.360 nan 0.000 0.412 89 H N 1.187 120.352 119.070 0.158 0.000 2.862 89 H HA -0.236 4.315 4.556 -0.009 0.000 0.290 89 H C 0.944 176.265 175.328 -0.012 0.000 1.211 89 H CA 2.146 58.245 56.048 0.086 0.000 1.140 89 H CB -2.723 nan 29.762 nan 0.000 1.341 89 H HN 1.593 nan 8.280 nan 0.000 0.392 90 R N -1.976 118.499 120.500 -0.040 0.000 3.878 90 R HA -0.025 4.310 4.340 -0.009 0.000 0.330 90 R C 0.333 176.190 176.300 -0.738 0.000 1.186 90 R CA 1.801 57.437 56.100 -0.774 0.000 0.885 90 R CB -2.636 27.201 30.300 -0.770 0.000 1.377 90 R HN 1.759 nan 8.270 nan 0.000 0.523 91 L N -0.163 121.001 121.223 -0.098 0.000 2.319 91 L HA 0.542 4.877 4.340 -0.009 0.000 0.281 91 L C -2.431 174.609 176.870 0.284 0.000 1.005 91 L CA -2.489 52.397 54.840 0.078 0.000 0.828 91 L CB 2.340 44.529 42.059 0.217 0.000 1.227 91 L HN -0.030 nan 8.230 nan 0.000 0.415 92 P HA 0.109 nan 4.420 nan 0.000 0.268 92 P C -1.179 176.158 177.300 0.061 0.000 1.204 92 P CA 0.207 63.355 63.100 0.079 0.000 0.768 92 P CB 0.412 31.995 31.700 -0.195 0.000 0.842 93 H N -0.017 118.978 119.070 -0.124 0.000 2.679 93 H HA 0.460 5.011 4.556 -0.009 0.000 0.360 93 H C -0.691 174.532 175.328 -0.175 0.000 1.105 93 H CA -0.753 55.199 56.048 -0.160 0.000 1.196 93 H CB 1.186 30.875 29.762 -0.121 0.000 1.636 93 H HN 0.013 nan 8.280 nan 0.000 0.531 94 V N 4.224 124.071 119.914 -0.112 0.000 2.427 94 V HA 0.212 4.327 4.120 -0.009 0.000 0.286 94 V C 0.150 176.159 176.094 -0.143 0.000 1.034 94 V CA -0.796 61.422 62.300 -0.137 0.000 0.893 94 V CB 1.246 32.965 31.823 -0.172 0.000 0.982 94 V HN 0.544 nan 8.190 nan 0.000 0.452 95 L N 6.207 127.339 121.223 -0.152 0.000 2.360 95 L HA 0.464 4.799 4.340 -0.009 0.000 0.276 95 L C -0.392 176.374 176.870 -0.174 0.000 1.121 95 L CA 0.122 54.856 54.840 -0.177 0.000 0.845 95 L CB 0.409 42.315 42.059 -0.254 0.000 1.143 95 L HN 0.432 nan 8.230 nan 0.000 0.452 96 L N 4.149 125.288 121.223 -0.140 0.000 2.350 96 L HA 0.576 4.911 4.340 -0.009 0.000 0.260 96 L C -0.708 176.104 176.870 -0.096 0.000 1.015 96 L CA -0.762 54.019 54.840 -0.098 0.000 0.821 96 L CB 2.478 44.528 42.059 -0.015 0.000 1.370 96 L HN 0.434 nan 8.230 nan 0.000 0.416 97 L N 1.820 122.946 121.223 -0.162 0.000 2.280 97 L HA 0.427 4.762 4.340 -0.009 0.000 0.287 97 L C -0.283 176.354 176.870 -0.389 0.000 1.023 97 L CA -0.232 54.427 54.840 -0.301 0.000 0.819 97 L CB 1.531 43.300 42.059 -0.483 0.000 1.212 97 L HN 0.576 nan 8.230 nan 0.000 0.420 98 Q N 2.730 122.320 119.800 -0.350 0.000 2.296 98 Q HA 0.292 4.627 4.340 -0.009 0.000 0.257 98 Q C -0.265 175.397 176.000 -0.564 0.000 0.942 98 Q CA -0.454 54.989 55.803 -0.600 0.000 0.939 98 Q CB 1.256 29.706 28.738 -0.479 0.000 1.198 98 Q HN 0.613 nan 8.270 nan 0.000 0.429 99 L N 3.081 123.892 121.223 -0.688 0.000 2.701 99 L HA 0.505 4.839 4.340 -0.009 0.000 0.238 99 L C 0.517 177.308 176.870 -0.132 0.000 1.106 99 L CA 0.450 55.037 54.840 -0.421 0.000 0.898 99 L CB 1.223 42.912 42.059 -0.615 0.000 1.188 99 L HN 0.688 nan 8.230 nan 0.000 0.508 100 G N -2.741 105.945 108.800 -0.189 0.000 2.649 100 G HA2 0.365 4.319 3.960 -0.009 0.000 0.290 100 G HA3 0.365 4.319 3.960 -0.009 0.000 0.290 100 G C 0.279 175.074 174.900 -0.176 0.000 1.426 100 G CA 0.193 45.257 45.100 -0.060 0.000 0.794 100 G HN -0.220 nan 8.290 nan 0.000 0.483 101 T N 0.126 114.624 114.554 -0.093 0.000 2.649 101 T HA -0.182 4.162 4.350 -0.009 0.000 0.268 101 T C 2.008 176.655 174.700 -0.089 0.000 1.036 101 T CA 2.666 64.719 62.100 -0.078 0.000 1.157 101 T CB -0.365 68.482 68.868 -0.035 0.000 0.861 101 T HN 1.123 nan 8.240 nan 0.000 0.445 102 T N -1.667 112.843 114.554 -0.073 0.000 3.393 102 T HA 0.419 4.764 4.350 -0.009 0.000 0.298 102 T C -0.536 174.179 174.700 0.025 0.000 1.004 102 T CA -0.712 61.388 62.100 -0.000 0.000 0.956 102 T CB -0.367 68.499 68.868 -0.003 0.000 1.182 102 T HN 0.107 nan 8.240 nan 0.000 0.497 103 F N 2.478 122.197 119.950 -0.387 0.000 2.375 103 F HA 0.768 5.291 4.527 -0.006 0.000 0.361 103 F C -1.784 173.686 175.800 -0.549 0.000 1.117 103 F CA -2.909 54.897 58.000 -0.323 0.000 1.037 103 F CB 0.357 39.204 39.000 -0.256 0.000 1.192 103 F HN 0.118 nan 8.300 nan 0.000 0.452 104 F N 5.417 125.277 119.950 -0.150 0.000 2.563 104 F HA 0.572 5.095 4.527 -0.008 0.000 0.316 104 F C -0.377 175.233 175.800 -0.316 0.000 1.076 104 F CA -0.828 57.009 58.000 -0.272 0.000 0.921 104 F CB 2.208 41.209 39.000 0.002 0.000 1.209 104 F HN 0.407 nan 8.300 nan 0.000 0.462 105 K N 2.184 122.449 120.400 -0.225 0.000 2.512 105 K HA 0.732 5.047 4.320 -0.009 0.000 0.263 105 K C -1.969 174.523 176.600 -0.180 0.000 0.966 105 K CA -0.872 55.283 56.287 -0.220 0.000 0.851 105 K CB 2.283 34.561 32.500 -0.370 0.000 1.395 105 K HN 0.645 nan 8.250 nan 0.000 0.440 106 L N 1.954 123.089 121.223 -0.147 0.000 2.379 106 L HA 0.446 4.781 4.340 -0.009 0.000 0.269 106 L C -1.989 174.787 176.870 -0.156 0.000 1.084 106 L CA -2.240 52.514 54.840 -0.144 0.000 0.802 106 L CB 1.346 43.334 42.059 -0.119 0.000 1.175 106 L HN 0.593 nan 8.230 nan 0.000 0.448 107 P HA 0.288 nan 4.420 nan 0.000 0.271 107 P C -0.286 176.924 177.300 -0.150 0.000 1.216 107 P CA 0.179 63.179 63.100 -0.166 0.000 0.771 107 P CB 1.412 32.979 31.700 -0.221 0.000 0.864 108 G N 0.615 109.344 108.800 -0.119 0.000 2.351 108 G HA2 0.531 4.486 3.960 -0.009 0.000 0.279 108 G HA3 0.531 4.486 3.960 -0.009 0.000 0.279 108 G C -0.819 174.042 174.900 -0.065 0.000 1.297 108 G CA 0.200 45.241 45.100 -0.099 0.000 0.886 108 G HN 0.809 nan 8.290 nan 0.000 0.493 109 G N -1.356 107.413 108.800 -0.051 0.000 2.367 109 G HA2 0.493 4.447 3.960 -0.009 0.000 0.272 109 G HA3 0.493 4.447 3.960 -0.009 0.000 0.272 109 G C -1.562 173.324 174.900 -0.023 0.000 1.271 109 G CA -0.211 44.870 45.100 -0.031 0.000 0.893 109 G HN 0.747 nan 8.290 nan 0.000 0.485 110 E N 0.151 120.346 120.200 -0.009 0.000 2.259 110 E HA 0.523 4.868 4.350 -0.009 0.000 0.281 110 E C -0.030 176.571 176.600 0.002 0.000 1.027 110 E CA -0.337 56.065 56.400 0.002 0.000 0.838 110 E CB 1.735 31.445 29.700 0.016 0.000 1.066 110 E HN 0.357 nan 8.360 nan 0.000 0.401 111 L N 2.782 124.009 121.223 0.006 0.000 2.439 111 L HA 0.224 4.559 4.340 -0.009 0.000 0.261 111 L C 0.540 177.420 176.870 0.018 0.000 1.153 111 L CA -0.726 54.119 54.840 0.007 0.000 0.808 111 L CB 0.445 42.510 42.059 0.010 0.000 1.126 111 L HN 0.471 nan 8.230 nan 0.000 0.460 112 N N 1.254 119.964 118.700 0.015 0.000 2.515 112 N HA 0.293 5.028 4.740 -0.009 0.000 0.279 112 N C -2.403 173.121 175.510 0.024 0.000 1.164 112 N CA -1.432 51.630 53.050 0.020 0.000 0.982 112 N CB 0.597 39.093 38.487 0.015 0.000 1.170 112 N HN 0.257 nan 8.380 nan 0.000 0.474 113 P HA 0.035 nan 4.420 nan 0.000 0.261 113 P C 0.769 178.084 177.300 0.025 0.000 1.183 113 P CA 0.799 63.915 63.100 0.027 0.000 0.761 113 P CB 0.218 31.931 31.700 0.022 0.000 0.785 114 G N 1.821 110.639 108.800 0.030 0.000 2.184 114 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.264 114 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.264 114 G C 0.222 175.138 174.900 0.026 0.000 0.975 114 G CA 0.096 45.214 45.100 0.029 0.000 0.642 114 G HN 0.637 nan 8.290 nan 0.000 0.536 115 E N 0.827 121.041 120.200 0.024 0.000 2.354 115 E HA 0.409 4.753 4.350 -0.009 0.000 0.269 115 E C 0.084 176.695 176.600 0.019 0.000 1.036 115 E CA -0.418 55.992 56.400 0.017 0.000 0.876 115 E CB 0.371 30.078 29.700 0.011 0.000 1.009 115 E HN 0.249 nan 8.360 nan 0.000 0.416 116 D N 3.097 123.504 120.400 0.012 0.000 2.424 116 D HA -0.059 4.576 4.640 -0.009 0.000 0.244 116 D C 0.732 177.027 176.300 -0.008 0.000 1.134 116 D CA 0.431 54.437 54.000 0.010 0.000 0.881 116 D CB 0.901 41.702 40.800 0.001 0.000 1.191 116 D HN 0.473 nan 8.370 nan 0.000 0.445 117 E N 1.715 121.920 120.200 0.008 0.000 2.038 117 E HA -0.183 4.161 4.350 -0.009 0.000 0.195 117 E C 1.959 178.456 176.600 -0.171 0.000 1.000 117 E CA 1.120 57.517 56.400 -0.005 0.000 0.803 117 E CB 0.006 29.789 29.700 0.137 0.000 0.750 117 E HN 0.362 nan 8.360 nan 0.000 0.448 118 V N 1.831 121.596 119.914 -0.247 0.000 2.379 118 V HA -0.186 3.928 4.120 -0.009 0.000 0.245 118 V C 2.178 178.151 176.094 -0.202 0.000 1.044 118 V CA 1.560 63.634 62.300 -0.376 0.000 1.036 118 V CB -0.422 31.218 31.823 -0.304 0.000 0.664 118 V HN 0.184 nan 8.190 nan 0.000 0.453 119 E N 0.848 120.985 120.200 -0.105 0.000 2.110 119 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 119 E C 2.351 178.918 176.600 -0.056 0.000 0.988 119 E CA 1.466 57.835 56.400 -0.053 0.000 0.804 119 E CB -0.719 28.968 29.700 -0.022 0.000 0.745 119 E HN 0.607 nan 8.360 nan 0.000 0.458 120 G N 1.460 110.220 108.800 -0.067 0.000 2.402 120 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.216 120 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.216 120 G C 1.605 176.451 174.900 -0.090 0.000 1.162 120 G CA 0.662 45.727 45.100 -0.057 0.000 0.777 120 G HN 0.230 nan 8.290 nan 0.000 0.539 121 L N 0.616 121.750 121.223 -0.149 0.000 2.093 121 L HA 0.117 4.452 4.340 -0.009 0.000 0.208 121 L C 2.625 179.358 176.870 -0.230 0.000 1.085 121 L CA 1.782 56.506 54.840 -0.193 0.000 0.755 121 L CB -0.513 41.380 42.059 -0.275 0.000 0.904 121 L HN 0.134 nan 8.230 nan 0.000 0.435 122 K N -0.737 119.561 120.400 -0.170 0.000 2.057 122 K HA -0.209 4.106 4.320 -0.009 0.000 0.207 122 K C 2.254 178.837 176.600 -0.028 0.000 1.049 122 K CA 1.570 57.801 56.287 -0.093 0.000 0.931 122 K CB -0.250 32.300 32.500 0.084 0.000 0.714 122 K HN 0.322 nan 8.250 nan 0.000 0.440 123 R N 1.346 121.835 120.500 -0.019 0.000 2.073 123 R HA -0.122 4.213 4.340 -0.009 0.000 0.234 123 R C 2.159 178.448 176.300 -0.019 0.000 1.134 123 R CA 1.250 57.356 56.100 0.010 0.000 0.952 123 R CB -0.266 30.034 30.300 0.000 0.000 0.850 123 R HN 0.109 nan 8.270 nan 0.000 0.433 124 L N 0.240 121.419 121.223 -0.074 0.000 2.093 124 L HA -0.162 4.172 4.340 -0.009 0.000 0.208 124 L C 2.668 179.455 176.870 -0.138 0.000 1.085 124 L CA 0.899 55.686 54.840 -0.088 0.000 0.755 124 L CB -0.306 41.695 42.059 -0.096 0.000 0.904 124 L HN 0.270 nan 8.230 nan 0.000 0.435 125 M N -0.835 118.590 119.600 -0.292 0.000 2.117 125 M HA -0.162 4.312 4.480 -0.009 0.000 0.262 125 M C 2.345 178.572 176.300 -0.123 0.000 1.065 125 M CA 1.832 56.825 55.300 -0.513 0.000 1.114 125 M CB -1.409 30.343 32.600 -1.413 0.000 1.361 125 M HN 0.223 nan 8.290 nan 0.000 0.408 126 T N 0.414 115.043 114.554 0.124 0.000 2.777 126 T HA -0.120 4.225 4.350 -0.009 0.000 0.266 126 T C 1.726 176.527 174.700 0.168 0.000 1.040 126 T CA 1.284 63.589 62.100 0.342 0.000 1.141 126 T CB -0.151 68.915 68.868 0.330 0.000 0.868 126 T HN 0.466 nan 8.240 nan 0.000 0.444 127 E N 0.516 120.761 120.200 0.075 0.000 2.110 127 E HA -0.062 4.282 4.350 -0.009 0.000 0.193 127 E C 2.051 178.666 176.600 0.024 0.000 0.988 127 E CA 0.974 57.395 56.400 0.037 0.000 0.804 127 E CB -0.193 29.511 29.700 0.007 0.000 0.745 127 E HN 0.505 nan 8.360 nan 0.000 0.458 128 I N -0.074 120.508 120.570 0.021 0.000 2.494 128 I HA -0.120 4.045 4.170 -0.009 0.000 0.250 128 I C 1.871 178.025 176.117 0.063 0.000 1.112 128 I CA 0.831 62.143 61.300 0.019 0.000 1.438 128 I CB 0.244 38.250 38.000 0.009 0.000 1.111 128 I HN 0.035 nan 8.210 nan 0.000 0.431 129 L N -0.093 121.209 121.223 0.132 0.000 2.920 129 L HA 0.334 4.668 4.340 -0.009 0.000 0.257 129 L C 1.155 178.279 176.870 0.423 0.000 1.150 129 L CA -0.377 54.619 54.840 0.259 0.000 0.959 129 L CB 0.274 42.467 42.059 0.223 0.000 1.321 129 L HN 0.096 nan 8.230 nan 0.000 0.555 130 G N 2.146 111.172 108.800 0.376 0.000 2.225 130 G HA2 0.068 4.022 3.960 -0.009 0.000 0.245 130 G HA3 0.068 4.022 3.960 -0.009 0.000 0.245 130 G C 0.558 175.572 174.900 0.189 0.000 1.249 130 G CA -0.182 45.111 45.100 0.321 0.000 0.919 130 G HN 0.347 nan 8.290 nan 0.000 0.486 138 D N 2.247 122.413 120.400 -0.389 0.000 2.472 138 D HA 0.431 5.065 4.640 -0.009 0.000 0.234 138 D C -0.877 175.304 176.300 -0.198 0.000 1.088 138 D CA -0.439 53.426 54.000 -0.225 0.000 0.882 138 D CB 0.356 41.092 40.800 -0.106 0.000 1.037 138 D HN 0.330 nan 8.370 nan 0.000 0.520 139 W N 1.310 122.618 121.300 0.013 0.000 2.251 139 W HA 0.395 5.050 4.660 -0.008 0.000 0.327 139 W C 0.271 176.794 176.519 0.007 0.000 1.361 139 W CA -0.727 56.629 57.345 0.018 0.000 1.234 139 W CB 0.953 30.418 29.460 0.008 0.000 1.212 139 W HN 0.298 nan 8.180 nan 0.000 0.557 140 V N 6.365 126.428 119.914 0.249 0.000 2.334 140 V HA 0.279 4.393 4.120 -0.009 0.000 0.267 140 V C 0.058 176.238 176.094 0.142 0.000 1.040 140 V CA -0.639 61.752 62.300 0.151 0.000 0.866 140 V CB 0.044 31.938 31.823 0.119 0.000 1.019 140 V HN 0.361 nan 8.190 nan 0.000 0.468 141 I N 4.434 125.058 120.570 0.091 0.000 2.495 141 I HA 0.433 4.597 4.170 -0.009 0.000 0.277 141 I C -0.232 175.918 176.117 0.055 0.000 1.045 141 I CA -0.095 61.233 61.300 0.047 0.000 1.135 141 I CB 1.437 39.387 38.000 -0.083 0.000 1.241 141 I HN 0.479 nan 8.210 nan 0.000 0.469 142 D N 3.291 123.757 120.400 0.110 0.000 2.503 142 D HA 0.178 4.812 4.640 -0.009 0.000 0.218 142 D C -0.523 175.886 176.300 0.182 0.000 1.183 142 D CA 0.175 54.251 54.000 0.126 0.000 0.827 142 D CB 0.986 41.848 40.800 0.102 0.000 1.034 142 D HN 0.460 nan 8.370 nan 0.000 0.510 143 D N 0.212 120.758 120.400 0.242 0.000 2.757 143 D HA 0.192 4.827 4.640 -0.009 0.000 0.249 143 D C -0.941 175.549 176.300 0.317 0.000 1.168 143 D CA -0.471 53.692 54.000 0.273 0.000 0.870 143 D CB 2.170 43.139 40.800 0.282 0.000 1.411 143 D HN -0.101 nan 8.370 nan 0.000 0.525 144 C N 3.669 123.088 119.300 0.198 0.000 2.369 144 C HA 0.547 5.002 4.460 -0.009 0.000 0.358 144 C C 1.435 176.431 174.990 0.009 0.000 1.274 144 C CA -0.452 58.530 59.018 -0.060 0.000 1.935 144 C CB -1.185 26.480 27.740 -0.126 0.000 2.431 144 C HN 0.812 nan 8.230 nan 0.000 0.545 145 I N 3.672 124.225 120.570 -0.028 0.000 4.181 145 I HA 0.568 4.733 4.170 -0.009 0.000 0.331 145 I C 0.685 176.822 176.117 0.035 0.000 1.312 145 I CA 0.315 61.664 61.300 0.082 0.000 1.146 145 I CB 0.022 38.140 38.000 0.196 0.000 1.074 145 I HN 0.759 nan 8.210 nan 0.000 0.402 146 G N 0.747 109.522 108.800 -0.042 0.000 2.368 146 G HA2 0.352 4.306 3.960 -0.009 0.000 0.293 146 G HA3 0.352 4.306 3.960 -0.009 0.000 0.293 146 G C -2.261 172.597 174.900 -0.070 0.000 1.467 146 G CA -0.684 44.409 45.100 -0.013 0.000 0.804 146 G HN 0.072 nan 8.290 nan 0.000 0.535 147 N N -0.764 117.866 118.700 -0.118 0.000 2.264 147 N HA 0.554 5.289 4.740 -0.009 0.000 0.288 147 N C -1.862 173.397 175.510 -0.419 0.000 1.094 147 N CA -0.306 52.578 53.050 -0.277 0.000 0.817 147 N CB 2.474 40.704 38.487 -0.429 0.000 1.604 147 N HN 0.506 nan 8.380 nan 0.000 0.473 148 W N 0.886 121.913 121.300 -0.455 0.000 2.915 148 W HA 0.548 5.203 4.660 -0.008 0.000 0.337 148 W C -0.695 175.621 176.519 -0.338 0.000 1.102 148 W CA -0.499 56.705 57.345 -0.235 0.000 1.224 148 W CB 1.573 30.956 29.460 -0.127 0.000 1.416 148 W HN 0.227 nan 8.180 nan 0.000 0.503 149 W N 2.740 124.170 121.300 0.216 0.000 2.736 149 W HA 0.492 5.146 4.660 -0.010 0.000 0.335 149 W C -0.284 176.319 176.519 0.141 0.000 1.059 149 W CA -1.282 56.150 57.345 0.145 0.000 1.226 149 W CB 2.208 31.685 29.460 0.028 0.000 1.416 149 W HN 0.081 nan 8.180 nan 0.000 0.505 150 R N 4.942 125.626 120.500 0.307 0.000 2.275 150 R HA 0.211 4.546 4.340 -0.009 0.000 0.326 150 R C -1.469 174.900 176.300 0.116 0.000 0.973 150 R CA -1.452 54.759 56.100 0.184 0.000 0.854 150 R CB 1.604 31.981 30.300 0.128 0.000 1.156 150 R HN 0.078 nan 8.270 nan 0.000 0.487 151 P HA -0.088 nan 4.420 nan 0.000 0.217 151 P C -0.582 176.622 177.300 -0.160 0.000 1.151 151 P CA 0.966 64.066 63.100 -0.001 0.000 0.828 151 P CB 0.418 32.141 31.700 0.039 0.000 0.788 152 N N -1.023 117.578 118.700 -0.166 0.000 0.000 152 N HA 0.243 4.978 4.740 -0.009 0.000 0.000 152 N C -0.464 174.834 175.510 -0.354 0.000 0.000 152 N CA -0.665 52.197 53.050 -0.313 0.000 0.000 152 N CB 0.316 38.713 38.487 -0.151 0.000 0.000 152 N HN -0.166 nan 8.380 nan 0.000 0.000 153 F N 1.182 121.058 119.950 -0.123 0.000 2.833 153 F HA 0.277 4.803 4.527 -0.003 0.000 0.327 153 F C 0.473 175.939 175.800 -0.557 0.000 1.184 153 F CA 0.051 57.975 58.000 -0.128 0.000 1.328 153 F CB -0.528 38.430 39.000 -0.070 0.000 1.440 153 F HN 0.133 nan 8.300 nan 0.000 0.569 154 E N -0.438 119.543 120.200 -0.365 0.000 2.433 154 E HA 0.298 4.643 4.350 -0.009 0.000 0.273 154 E C -1.955 174.535 176.600 -0.184 0.000 0.950 154 E CA -2.043 54.040 56.400 -0.529 0.000 0.796 154 E CB 1.523 31.083 29.700 -0.233 0.000 1.330 154 E HN -0.144 nan 8.360 nan 0.000 0.455 155 P HA -0.032 nan 4.420 nan 0.000 0.217 155 P C -2.185 175.130 177.300 0.025 0.000 1.150 155 P CA 0.815 63.992 63.100 0.127 0.000 0.832 155 P CB -0.820 30.929 31.700 0.082 0.000 0.787 156 P HA -0.018 nan 4.420 nan 0.000 0.260 156 P C -0.451 176.723 177.300 -0.210 0.000 1.172 156 P CA 1.143 64.156 63.100 -0.145 0.000 0.760 156 P CB 0.056 31.738 31.700 -0.029 0.000 0.773 157 Q N 2.055 121.618 119.800 -0.396 0.000 2.397 157 Q HA 0.555 4.890 4.340 -0.009 0.000 0.275 157 Q C -1.155 174.628 176.000 -0.362 0.000 1.090 157 Q CA -0.657 55.037 55.803 -0.183 0.000 0.809 157 Q CB 2.075 30.828 28.738 0.026 0.000 1.362 157 Q HN 0.397 nan 8.270 nan 0.000 0.431 158 Y N 0.157 120.603 120.300 0.244 0.000 2.545 158 Y HA 0.336 4.881 4.550 -0.009 0.000 0.348 158 Y C -1.872 173.802 175.900 -0.376 0.000 1.002 158 Y CA -2.290 55.732 58.100 -0.131 0.000 1.039 158 Y CB 1.596 39.667 38.460 -0.649 0.000 1.271 158 Y HN 0.478 nan 8.280 nan 0.000 0.467 159 P HA 0.009 nan 4.420 nan 0.000 0.255 159 P C -1.294 175.996 177.300 -0.016 0.000 1.357 159 P CA 0.775 63.398 63.100 -0.795 0.000 0.839 159 P CB -0.237 30.878 31.700 -0.977 0.000 1.356 160 Y N -3.094 117.300 120.300 0.156 0.000 2.689 160 Y HA 0.536 5.081 4.550 -0.008 0.000 0.333 160 Y C -0.681 175.137 175.900 -0.138 0.000 1.208 160 Y CA -1.947 56.158 58.100 0.008 0.000 1.055 160 Y CB 0.313 38.716 38.460 -0.095 0.000 1.304 160 Y HN -0.378 nan 8.280 nan 0.000 0.455 161 I N 3.535 123.866 120.570 -0.398 0.000 2.337 161 I HA 0.314 4.478 4.170 -0.009 0.000 0.291 161 I C -2.265 173.783 176.117 -0.115 0.000 1.046 161 I CA -1.716 59.289 61.300 -0.491 0.000 1.324 161 I CB 0.800 38.351 38.000 -0.749 0.000 1.409 161 I HN 0.381 nan 8.210 nan 0.000 0.494 162 P HA 0.026 nan 4.420 nan 0.000 0.268 162 P C -0.314 176.941 177.300 -0.075 0.000 1.208 162 P CA -0.275 62.796 63.100 -0.048 0.000 0.777 162 P CB 0.531 32.104 31.700 -0.212 0.000 0.875 163 A N 1.721 124.502 122.820 -0.065 0.000 2.540 163 A HA 0.334 4.648 4.320 -0.009 0.000 0.239 163 A C 1.358 178.896 177.584 -0.076 0.000 1.061 163 A CA 1.186 53.177 52.037 -0.077 0.000 0.758 163 A CB -1.744 17.211 19.000 -0.075 0.000 0.991 163 A HN 1.010 nan 8.150 nan 0.000 0.502 164 H N -0.238 118.789 119.070 -0.072 0.000 3.395 164 H HA -0.172 4.378 4.556 -0.009 0.000 0.222 164 H C 0.178 175.470 175.328 -0.061 0.000 1.099 164 H CA 1.197 57.209 56.048 -0.059 0.000 1.182 164 H CB -2.530 27.203 29.762 -0.049 0.000 1.188 164 H HN 0.867 nan 8.280 nan 0.000 0.317 165 I N 2.704 123.226 120.570 -0.081 0.000 2.276 165 I HA 0.204 4.368 4.170 -0.009 0.000 0.290 165 I C 1.587 177.654 176.117 -0.083 0.000 1.109 165 I CA 1.167 62.418 61.300 -0.081 0.000 1.229 165 I CB -0.023 37.917 38.000 -0.101 0.000 1.452 165 I HN 0.614 nan 8.210 nan 0.000 0.497 166 T N 4.346 118.871 114.554 -0.047 0.000 3.065 166 T HA 0.110 4.455 4.350 -0.009 0.000 0.252 166 T C 0.895 175.603 174.700 0.013 0.000 1.099 166 T CA 0.785 62.867 62.100 -0.030 0.000 1.063 166 T CB 0.055 68.915 68.868 -0.013 0.000 0.948 166 T HN 0.206 nan 8.240 nan 0.000 0.506 167 K N 2.709 123.128 120.400 0.032 0.000 2.954 167 K HA 0.366 4.681 4.320 -0.009 0.000 0.171 167 K C -2.999 173.649 176.600 0.080 0.000 1.079 167 K CA -1.972 54.387 56.287 0.119 0.000 0.908 167 K CB 1.407 34.020 32.500 0.189 0.000 1.142 167 K HN 0.242 nan 8.250 nan 0.000 0.613 168 P HA 0.062 nan 4.420 nan 0.000 0.266 168 P C 0.714 178.059 177.300 0.076 0.000 1.195 168 P CA -0.141 63.011 63.100 0.086 0.000 0.768 168 P CB 0.876 32.724 31.700 0.247 0.000 0.838 169 K N 1.184 121.496 120.400 -0.147 0.000 2.305 169 K HA 0.028 4.343 4.320 -0.009 0.000 0.199 169 K C 0.622 177.282 176.600 0.100 0.000 1.047 169 K CA 0.952 57.061 56.287 -0.297 0.000 0.976 169 K CB 0.282 32.316 32.500 -0.777 0.000 0.765 169 K HN 0.580 nan 8.250 nan 0.000 0.474 170 E N -0.144 120.149 120.200 0.155 0.000 2.352 170 E HA 0.151 4.495 4.350 -0.009 0.000 0.280 170 E C -1.702 175.036 176.600 0.230 0.000 0.930 170 E CA -0.531 55.986 56.400 0.195 0.000 0.765 170 E CB 1.572 31.355 29.700 0.138 0.000 1.219 170 E HN 0.191 nan 8.360 nan 0.000 0.434 171 H N 4.134 123.223 119.070 0.032 0.000 2.727 171 H HA 0.383 4.934 4.556 -0.009 0.000 0.330 171 H C -1.192 174.020 175.328 -0.192 0.000 0.986 171 H CA -0.875 55.051 56.048 -0.203 0.000 1.251 171 H CB 1.020 30.725 29.762 -0.094 0.000 1.493 171 H HN 0.235 nan 8.280 nan 0.000 0.515 172 K N 4.851 125.117 120.400 -0.223 0.000 2.235 172 K HA 0.228 4.542 4.320 -0.009 0.000 0.266 172 K C -0.732 175.663 176.600 -0.341 0.000 0.980 172 K CA -0.755 55.385 56.287 -0.245 0.000 0.849 172 K CB 2.587 35.033 32.500 -0.089 0.000 1.098 172 K HN 0.518 nan 8.250 nan 0.000 0.445 173 K N 4.060 124.240 120.400 -0.367 0.000 2.292 173 K HA 0.400 4.715 4.320 -0.009 0.000 0.257 173 K C -0.943 175.489 176.600 -0.279 0.000 0.940 173 K CA -0.551 55.519 56.287 -0.362 0.000 0.811 173 K CB 0.922 33.173 32.500 -0.415 0.000 1.120 173 K HN 0.449 nan 8.250 nan 0.000 0.428 174 L N 4.877 125.915 121.223 -0.308 0.000 2.309 174 L HA 0.545 4.880 4.340 -0.009 0.000 0.282 174 L C -0.810 175.843 176.870 -0.362 0.000 1.036 174 L CA -0.844 53.885 54.840 -0.185 0.000 0.806 174 L CB 0.741 42.778 42.059 -0.037 0.000 1.220 174 L HN 0.540 nan 8.230 nan 0.000 0.429 175 F N 2.552 122.503 119.950 0.001 0.000 2.563 175 F HA 0.427 4.948 4.527 -0.010 0.000 0.316 175 F C -0.208 175.594 175.800 0.005 0.000 1.076 175 F CA -0.803 57.206 58.000 0.015 0.000 0.921 175 F CB 1.953 40.949 39.000 -0.007 0.000 1.209 175 F HN 0.213 nan 8.300 nan 0.000 0.462 176 L N 4.252 125.604 121.223 0.215 0.000 2.276 176 L HA 0.548 4.883 4.340 -0.009 0.000 0.286 176 L C -1.078 175.846 176.870 0.091 0.000 1.061 176 L CA -0.433 54.455 54.840 0.080 0.000 0.807 176 L CB 1.067 43.097 42.059 -0.049 0.000 1.177 176 L HN 0.370 nan 8.230 nan 0.000 0.429 177 V N 6.030 125.981 119.914 0.062 0.000 2.328 177 V HA 0.312 4.426 4.120 -0.009 0.000 0.278 177 V C 0.164 176.331 176.094 0.122 0.000 1.021 177 V CA -0.695 61.663 62.300 0.098 0.000 0.838 177 V CB 1.412 33.276 31.823 0.068 0.000 0.999 177 V HN 0.749 nan 8.190 nan 0.000 0.447 178 Q N 4.548 124.431 119.800 0.139 0.000 2.296 178 Q HA 0.472 4.806 4.340 -0.009 0.000 0.262 178 Q C -0.682 175.444 176.000 0.210 0.000 0.981 178 Q CA -0.066 55.827 55.803 0.150 0.000 0.905 178 Q CB 1.270 30.086 28.738 0.129 0.000 1.186 178 Q HN 0.605 nan 8.270 nan 0.000 0.399 179 L N 2.398 123.763 121.223 0.237 0.000 2.379 179 L HA 0.219 4.554 4.340 -0.009 0.000 0.269 179 L C 0.570 177.602 176.870 0.269 0.000 1.084 179 L CA -0.925 54.080 54.840 0.275 0.000 0.802 179 L CB 0.862 43.086 42.059 0.275 0.000 1.175 179 L HN 0.502 nan 8.230 nan 0.000 0.448 180 Q N 0.908 120.797 119.800 0.150 0.000 2.407 180 Q HA -0.003 4.332 4.340 -0.009 0.000 0.214 180 Q C 0.828 176.674 176.000 -0.257 0.000 1.043 180 Q CA -0.062 55.726 55.803 -0.025 0.000 0.983 180 Q CB 0.585 29.267 28.738 -0.095 0.000 1.211 180 Q HN 0.605 nan 8.270 nan 0.000 0.564 181 E N 0.384 120.166 120.200 -0.698 0.000 2.097 181 E HA -0.174 4.171 4.350 -0.009 0.000 0.196 181 E C -0.455 175.700 176.600 -0.742 0.000 1.000 181 E CA 1.346 56.955 56.400 -1.319 0.000 0.804 181 E CB 0.377 29.564 29.700 -0.855 0.000 0.740 181 E HN 0.283 nan 8.360 nan 0.000 0.454 182 K N -0.989 119.121 120.400 -0.482 0.000 2.477 182 K HA 0.699 5.013 4.320 -0.009 0.000 0.255 182 K C -1.532 174.893 176.600 -0.292 0.000 0.952 182 K CA -0.516 55.475 56.287 -0.494 0.000 0.826 182 K CB 2.383 34.660 32.500 -0.372 0.000 1.331 182 K HN 0.076 nan 8.250 nan 0.000 0.437 183 A N 1.580 124.240 122.820 -0.266 0.000 2.589 183 A HA 0.602 4.917 4.320 -0.009 0.000 0.296 183 A C -2.194 175.139 177.584 -0.418 0.000 1.062 183 A CA -0.675 51.190 52.037 -0.286 0.000 0.686 183 A CB 1.358 20.193 19.000 -0.275 0.000 1.282 183 A HN 0.523 nan 8.150 nan 0.000 0.404 184 L N 1.511 122.459 121.223 -0.458 0.000 2.313 184 L HA 0.912 5.246 4.340 -0.009 0.000 0.283 184 L C -1.669 174.974 176.870 -0.377 0.000 1.013 184 L CA -0.394 54.252 54.840 -0.323 0.000 0.816 184 L CB 0.654 42.614 42.059 -0.165 0.000 1.236 184 L HN 0.533 nan 8.230 nan 0.000 0.419 185 F N 3.441 123.487 119.950 0.160 0.000 2.507 185 F HA 0.812 5.333 4.527 -0.008 0.000 0.327 185 F C 0.373 176.284 175.800 0.184 0.000 1.068 185 F CA -0.589 57.522 58.000 0.185 0.000 0.965 185 F CB 1.873 41.003 39.000 0.218 0.000 1.192 185 F HN 0.596 nan 8.300 nan 0.000 0.476 186 A N 1.861 124.901 122.820 0.366 0.000 2.291 186 A HA 0.743 5.057 4.320 -0.009 0.000 0.311 186 A C -1.399 176.320 177.584 0.225 0.000 1.224 186 A CA -0.611 51.572 52.037 0.243 0.000 0.821 186 A CB 0.582 19.671 19.000 0.147 0.000 1.172 186 A HN 0.521 nan 8.150 nan 0.000 0.494 187 V N 4.530 124.586 119.914 0.237 0.000 2.417 187 V HA 0.346 4.461 4.120 -0.009 0.000 0.291 187 V C -2.385 173.720 176.094 0.018 0.000 1.024 187 V CA -1.981 60.392 62.300 0.121 0.000 0.861 187 V CB 1.651 33.519 31.823 0.075 0.000 0.985 187 V HN 0.746 nan 8.190 nan 0.000 0.436 188 P HA 0.050 nan 4.420 nan 0.000 0.264 188 P C 0.733 177.919 177.300 -0.189 0.000 1.183 188 P CA 0.201 63.117 63.100 -0.307 0.000 0.763 188 P CB 0.476 31.719 31.700 -0.763 0.000 0.807 189 K N 2.682 123.011 120.400 -0.119 0.000 2.173 189 K HA -0.206 4.108 4.320 -0.009 0.000 0.207 189 K C 1.350 177.944 176.600 -0.009 0.000 1.046 189 K CA 1.709 57.978 56.287 -0.030 0.000 0.929 189 K CB -0.373 32.112 32.500 -0.026 0.000 0.720 189 K HN 0.595 nan 8.250 nan 0.000 0.453 190 N N -0.211 118.459 118.700 -0.051 0.000 2.461 190 N HA -0.100 4.634 4.740 -0.009 0.000 0.188 190 N C -0.332 175.323 175.510 0.241 0.000 1.134 190 N CA 0.500 53.593 53.050 0.071 0.000 0.878 190 N CB 0.108 38.649 38.487 0.091 0.000 0.972 190 N HN 0.026 nan 8.380 nan 0.000 0.456 191 Y N 0.793 121.040 120.300 -0.088 0.000 2.528 191 Y HA 0.517 5.060 4.550 -0.011 0.000 0.335 191 Y C 0.137 175.936 175.900 -0.168 0.000 1.093 191 Y CA -1.983 56.032 58.100 -0.141 0.000 1.134 191 Y CB 1.351 39.719 38.460 -0.152 0.000 1.253 191 Y HN -0.144 nan 8.280 nan 0.000 0.478 192 K N 2.489 122.851 120.400 -0.063 0.000 2.502 192 K HA 0.417 4.731 4.320 -0.009 0.000 0.254 192 K C -1.685 174.796 176.600 -0.199 0.000 0.947 192 K CA -0.874 55.317 56.287 -0.160 0.000 0.834 192 K CB 1.172 33.602 32.500 -0.117 0.000 1.112 192 K HN 0.530 nan 8.250 nan 0.000 0.427 193 L N 6.452 127.481 121.223 -0.323 0.000 2.315 193 L HA 0.281 4.616 4.340 -0.009 0.000 0.283 193 L C -0.741 176.025 176.870 -0.174 0.000 1.089 193 L CA -0.052 54.628 54.840 -0.266 0.000 0.833 193 L CB 0.879 42.736 42.059 -0.337 0.000 1.170 193 L HN 0.399 nan 8.230 nan 0.000 0.442 194 V N 2.601 122.462 119.914 -0.087 0.000 2.960 194 V HA 0.993 5.107 4.120 -0.009 0.000 0.315 194 V C -0.200 175.868 176.094 -0.043 0.000 1.087 194 V CA -0.525 61.761 62.300 -0.024 0.000 0.982 194 V CB 1.546 33.410 31.823 0.070 0.000 1.039 194 V HN 0.958 nan 8.190 nan 0.000 0.437 195 A N 2.248 125.061 122.820 -0.011 0.000 2.267 195 A HA 0.912 5.226 4.320 -0.009 0.000 0.315 195 A C 0.139 177.744 177.584 0.035 0.000 1.297 195 A CA -0.105 51.938 52.037 0.009 0.000 0.865 195 A CB 0.505 19.517 19.000 0.021 0.000 1.165 195 A HN 2.108 nan 8.150 nan 0.000 0.513 196 A N 5.447 128.194 122.820 -0.121 0.000 2.252 196 A HA 0.752 5.066 4.320 -0.009 0.000 0.309 196 A C -2.460 174.809 177.584 -0.524 0.000 1.285 196 A CA -1.731 50.114 52.037 -0.319 0.000 0.900 196 A CB 0.167 18.878 19.000 -0.481 0.000 1.157 196 A HN 0.602 nan 8.150 nan 0.000 0.536 197 P HA 0.091 nan 4.420 nan 0.000 0.272 197 P C 0.868 177.629 177.300 -0.900 0.000 1.223 197 P CA -0.260 62.046 63.100 -1.324 0.000 0.784 197 P CB 0.811 31.454 31.700 -1.763 0.000 0.923 198 L N 1.656 122.527 121.223 -0.586 0.000 2.079 198 L HA -0.193 4.142 4.340 -0.009 0.000 0.210 198 L C 2.486 179.235 176.870 -0.202 0.000 1.081 198 L CA 1.781 56.443 54.840 -0.297 0.000 0.752 198 L CB -1.085 40.908 42.059 -0.109 0.000 0.896 198 L HN 0.395 nan 8.230 nan 0.000 0.433 199 F N 0.051 119.943 119.950 -0.098 0.000 2.451 199 F HA -0.093 4.429 4.527 -0.009 0.000 0.299 199 F C 2.292 178.082 175.800 -0.017 0.000 1.101 199 F CA 0.909 58.896 58.000 -0.021 0.000 1.436 199 F CB -0.547 38.437 39.000 -0.028 0.000 1.074 199 F HN 0.007 nan 8.300 nan 0.000 0.553 200 E N 1.519 121.488 120.200 -0.385 0.000 2.170 200 E HA -0.027 4.318 4.350 -0.009 0.000 0.191 200 E C 1.756 178.241 176.600 -0.192 0.000 0.981 200 E CA 1.119 57.384 56.400 -0.226 0.000 0.830 200 E CB -0.372 29.073 29.700 -0.426 0.000 0.775 200 E HN 0.572 nan 8.360 nan 0.000 0.470 201 L N -0.505 120.533 121.223 -0.309 0.000 2.202 201 L HA 0.095 4.430 4.340 -0.009 0.000 0.205 201 L C 0.740 177.583 176.870 -0.044 0.000 1.083 201 L CA -0.070 54.584 54.840 -0.309 0.000 0.790 201 L CB -0.485 41.337 42.059 -0.396 0.000 0.942 201 L HN 0.123 nan 8.230 nan 0.000 0.452 202 Y N 2.835 123.091 120.300 -0.073 0.000 2.805 202 Y HA -0.140 4.405 4.550 -0.009 0.000 0.331 202 Y C 0.796 176.716 175.900 0.033 0.000 1.241 202 Y CA 0.214 58.315 58.100 0.001 0.000 1.546 202 Y CB -0.221 38.257 38.460 0.030 0.000 1.248 202 Y HN 0.219 nan 8.280 nan 0.000 0.559 203 D N 3.286 123.291 120.400 -0.659 0.000 2.811 203 D HA -0.280 4.354 4.640 -0.009 0.000 0.231 203 D C -0.880 175.308 176.300 -0.186 0.000 1.157 203 D CA 1.313 55.004 54.000 -0.516 0.000 0.716 203 D CB -1.345 39.029 40.800 -0.710 0.000 1.077 203 D HN 0.599 nan 8.370 nan 0.000 0.428 204 N N -0.983 117.673 118.700 -0.073 0.000 2.660 204 N HA 0.498 5.232 4.740 -0.009 0.000 0.316 204 N C 1.027 176.576 175.510 0.065 0.000 1.774 204 N CA 0.385 53.454 53.050 0.032 0.000 0.946 204 N CB 0.052 38.622 38.487 0.137 0.000 1.322 204 N HN 0.202 nan 8.380 nan 0.000 0.492 205 A N 0.690 123.514 122.820 0.008 0.000 1.933 205 A HA 0.022 4.337 4.320 -0.009 0.000 0.218 205 A C -0.466 177.115 177.584 -0.005 0.000 1.175 205 A CA 1.146 53.186 52.037 0.006 0.000 0.628 205 A CB -0.931 18.062 19.000 -0.011 0.000 0.814 205 A HN 0.349 nan 8.150 nan 0.000 0.444 206 P HA -0.080 nan 4.420 nan 0.000 0.218 206 P C 1.534 178.795 177.300 -0.065 0.000 1.148 206 P CA 1.753 64.834 63.100 -0.032 0.000 0.822 206 P CB -0.178 31.507 31.700 -0.025 0.000 0.784 207 G N -3.032 105.714 108.800 -0.090 0.000 2.595 207 G HA2 -0.109 3.845 3.960 -0.009 0.000 0.213 207 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.213 207 G C 0.636 175.212 174.900 -0.540 0.000 1.141 207 G CA 0.381 45.307 45.100 -0.289 0.000 0.806 207 G HN 0.251 nan 8.290 nan 0.000 0.530 208 Y N -0.271 120.010 120.300 -0.032 0.000 2.499 208 Y HA 0.429 4.974 4.550 -0.008 0.000 0.253 208 Y C 1.315 177.182 175.900 -0.056 0.000 1.105 208 Y CA -0.249 57.826 58.100 -0.042 0.000 1.240 208 Y CB 1.105 39.491 38.460 -0.123 0.000 1.289 208 Y HN 0.375 nan 8.280 nan 0.000 0.534 209 G N 1.440 110.262 108.800 0.036 0.000 2.707 209 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.686 209 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.686 209 G C -2.017 172.827 174.900 -0.094 0.000 1.315 209 G CA -0.471 44.603 45.100 -0.044 0.000 0.832 209 G HN -0.016 nan 8.290 nan 0.000 0.573 210 P HA -0.024 nan 4.420 nan 0.000 0.219 210 P C 1.962 178.996 177.300 -0.444 0.000 1.150 210 P CA 1.529 64.486 63.100 -0.238 0.000 0.814 210 P CB 0.185 31.730 31.700 -0.258 0.000 0.787 211 I N -0.643 119.517 120.570 -0.685 0.000 2.296 211 I HA -0.122 4.043 4.170 -0.009 0.000 0.242 211 I C 2.708 178.664 176.117 -0.270 0.000 1.087 211 I CA 0.981 61.824 61.300 -0.761 0.000 1.393 211 I CB -0.494 36.963 38.000 -0.905 0.000 1.093 211 I HN -0.219 nan 8.210 nan 0.000 0.421 212 I N 0.952 121.406 120.570 -0.193 0.000 2.315 212 I HA -0.255 3.910 4.170 -0.009 0.000 0.248 212 I C 2.647 178.706 176.117 -0.096 0.000 1.117 212 I CA 1.591 62.820 61.300 -0.118 0.000 1.404 212 I CB -0.279 37.678 38.000 -0.072 0.000 1.071 212 I HN 0.304 nan 8.210 nan 0.000 0.419 213 S N -0.164 115.507 115.700 -0.049 0.000 2.481 213 S HA -0.089 4.376 4.470 -0.009 0.000 0.231 213 S C 1.765 176.389 174.600 0.040 0.000 0.996 213 S CA 0.882 59.071 58.200 -0.018 0.000 0.942 213 S CB -0.460 62.746 63.200 0.011 0.000 0.768 213 S HN 0.509 nan 8.310 nan 0.000 0.520 214 S N 0.628 116.375 115.700 0.078 0.000 2.577 214 S HA 0.358 4.822 4.470 -0.009 0.000 0.219 214 S C 1.400 176.100 174.600 0.167 0.000 0.962 214 S CA -0.402 57.905 58.200 0.178 0.000 0.921 214 S CB -0.577 62.806 63.200 0.305 0.000 0.789 214 S HN 0.457 nan 8.310 nan 0.000 0.497 215 L N 1.033 122.312 121.223 0.093 0.000 2.083 215 L HA 0.018 4.352 4.340 -0.009 0.000 0.209 215 L C -0.742 176.196 176.870 0.113 0.000 1.083 215 L CA 1.129 56.021 54.840 0.086 0.000 0.752 215 L CB -1.640 40.422 42.059 0.005 0.000 0.899 215 L HN 0.256 nan 8.230 nan 0.000 0.433 216 P HA -0.195 nan 4.420 nan 0.000 0.215 216 P C 1.418 178.796 177.300 0.130 0.000 1.153 216 P CA 1.241 64.407 63.100 0.111 0.000 0.853 216 P CB 0.087 31.859 31.700 0.119 0.000 0.788 217 Q N -0.724 119.169 119.800 0.155 0.000 2.050 217 Q HA -0.101 4.233 4.340 -0.009 0.000 0.202 217 Q C 2.135 178.207 176.000 0.121 0.000 0.980 217 Q CA 1.314 57.196 55.803 0.132 0.000 0.840 217 Q CB -1.087 27.749 28.738 0.164 0.000 0.898 217 Q HN 0.234 nan 8.270 nan 0.000 0.424 218 L N -0.279 121.034 121.223 0.151 0.000 2.265 218 L HA -0.124 4.210 4.340 -0.009 0.000 0.215 218 L C 1.610 178.609 176.870 0.216 0.000 1.117 218 L CA 0.747 55.680 54.840 0.155 0.000 0.782 218 L CB -0.252 41.917 42.059 0.183 0.000 0.914 218 L HN 0.260 nan 8.230 nan 0.000 0.441 219 L N -1.171 120.216 121.223 0.274 0.000 2.585 219 L HA 0.038 4.373 4.340 -0.009 0.000 0.226 219 L C 2.561 179.650 176.870 0.366 0.000 1.113 219 L CA 0.300 55.433 54.840 0.488 0.000 0.876 219 L CB -0.115 42.239 42.059 0.492 0.000 1.072 219 L HN 0.233 nan 8.230 nan 0.000 0.468 220 S N 1.077 116.877 115.700 0.168 0.000 2.419 220 S HA -0.233 4.231 4.470 -0.009 0.000 0.233 220 S C 2.043 176.621 174.600 -0.036 0.000 1.016 220 S CA 1.062 59.313 58.200 0.086 0.000 0.974 220 S CB -0.390 62.834 63.200 0.040 0.000 0.786 220 S HN 0.607 nan 8.310 nan 0.000 0.492 221 R N -0.175 120.220 120.500 -0.175 0.000 2.235 221 R HA 0.138 4.472 4.340 -0.009 0.000 0.213 221 R C -0.325 175.715 176.300 -0.434 0.000 1.059 221 R CA 0.176 56.085 56.100 -0.318 0.000 0.997 221 R CB -0.621 29.426 30.300 -0.422 0.000 0.884 221 R HN 0.395 nan 8.270 nan 0.000 0.462 222 F N 2.289 122.053 119.950 -0.309 0.000 2.443 222 F HA 0.123 4.644 4.527 -0.009 0.000 0.353 222 F C 0.595 175.987 175.800 -0.681 0.000 1.101 222 F CA -0.911 56.733 58.000 -0.593 0.000 1.226 222 F CB 0.555 38.934 39.000 -1.034 0.000 1.140 222 F HN -0.004 nan 8.300 nan 0.000 0.557 223 N N 3.366 121.888 118.700 -0.297 0.000 2.645 223 N HA 0.212 4.947 4.740 -0.009 0.000 0.233 223 N C -1.322 174.031 175.510 -0.263 0.000 1.058 223 N CA -0.251 52.670 53.050 -0.215 0.000 0.942 223 N CB -0.212 38.212 38.487 -0.104 0.000 1.210 223 N HN 0.212 nan 8.380 nan 0.000 0.512 224 F N 3.076 122.957 119.950 -0.114 0.000 2.412 224 F HA 0.338 4.860 4.527 -0.009 0.000 0.348 224 F C 0.635 176.088 175.800 -0.577 0.000 1.102 224 F CA -0.654 57.128 58.000 -0.364 0.000 1.196 224 F CB 0.619 39.311 39.000 -0.514 0.000 1.144 224 F HN 0.239 nan 8.300 nan 0.000 0.541 225 I N 4.586 124.971 120.570 -0.309 0.000 2.330 225 I HA 0.113 4.278 4.170 -0.009 0.000 0.289 225 I C -0.786 175.052 176.117 -0.465 0.000 1.001 225 I CA -1.064 60.050 61.300 -0.311 0.000 1.193 225 I CB 0.514 38.422 38.000 -0.153 0.000 1.345 225 I HN 0.436 nan 8.210 nan 0.000 0.461 226 Y N 5.440 125.636 120.300 -0.173 0.000 2.650 226 Y HA 0.248 4.793 4.550 -0.009 0.000 0.343 226 Y C 1.082 176.869 175.900 -0.189 0.000 1.078 226 Y CA -0.388 57.460 58.100 -0.419 0.000 1.356 226 Y CB -0.278 37.827 38.460 -0.592 0.000 1.204 226 Y HN 0.469 nan 8.280 nan 0.000 0.508 227 N N 0.000 118.703 118.700 0.005 0.000 1.763 227 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 227 N CA 0.000 53.103 53.050 0.089 0.000 0.885 227 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667