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 3eti_1_A DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.289 176.300 -0.019 0.000 2.045 34 D CA 0.000 54.014 54.000 0.024 0.000 0.868 34 D CB 0.000 40.832 40.800 0.054 0.000 0.688 35 L N 1.941 123.113 121.223 -0.085 0.000 2.027 35 L HA 0.235 4.575 4.340 -0.000 0.000 0.206 35 L C 0.147 176.927 176.870 -0.149 0.000 1.074 35 L CA 1.770 56.484 54.840 -0.210 0.000 0.745 35 L CB 0.093 41.818 42.059 -0.557 0.000 0.898 35 L HN 0.467 nan 8.230 nan 0.000 0.433 36 I N 1.545 122.066 120.570 -0.081 0.000 2.330 36 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 36 I C -0.562 175.683 176.117 0.212 0.000 1.001 36 I CA -0.327 61.000 61.300 0.045 0.000 1.193 36 I CB 0.898 38.926 38.000 0.046 0.000 1.345 36 I HN 0.030 nan 8.210 nan 0.000 0.461 37 L N 7.746 129.101 121.223 0.221 0.000 2.334 37 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 37 L C -2.132 174.795 176.870 0.095 0.000 1.013 37 L CA -1.811 53.147 54.840 0.195 0.000 0.816 37 L CB 2.104 44.208 42.059 0.075 0.000 1.278 37 L HN 0.354 nan 8.230 nan 0.000 0.431 38 P HA 0.057 nan 4.420 nan 0.000 0.274 38 P C 0.157 177.326 177.300 -0.218 0.000 1.231 38 P CA -0.244 62.439 63.100 -0.695 0.000 0.790 38 P CB 0.496 31.632 31.700 -0.940 0.000 0.951 39 F N -0.164 119.733 119.950 -0.088 0.000 2.710 39 F HA 0.339 4.866 4.527 -0.000 0.000 0.298 39 F C 0.076 175.933 175.800 0.096 0.000 1.137 39 F CA -0.203 57.814 58.000 0.028 0.000 1.444 39 F CB -0.203 38.845 39.000 0.080 0.000 1.111 39 F HN 0.148 nan 8.300 nan 0.000 0.580 40 Y N 1.012 121.078 120.300 -0.391 0.000 2.592 40 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 40 Y C -1.369 174.401 175.900 -0.215 0.000 1.136 40 Y CA -1.969 55.981 58.100 -0.250 0.000 1.042 40 Y CB 1.437 39.742 38.460 -0.259 0.000 1.325 40 Y HN -0.079 nan 8.280 nan 0.000 0.457 41 K N 3.511 123.578 120.400 -0.554 0.000 2.601 41 K HA 0.839 5.159 4.320 -0.000 0.000 0.249 41 K C -1.988 174.430 176.600 -0.302 0.000 0.966 41 K CA -0.586 55.534 56.287 -0.279 0.000 0.827 41 K CB 1.267 33.588 32.500 -0.298 0.000 1.178 41 K HN 0.677 nan 8.250 nan 0.000 0.437 42 A N 3.863 126.669 122.820 -0.023 0.000 2.316 42 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 42 A C 0.697 178.293 177.584 0.019 0.000 1.375 42 A CA 0.217 52.235 52.037 -0.031 0.000 0.882 42 A CB 0.311 19.286 19.000 -0.042 0.000 1.152 42 A HN 1.099 nan 8.150 nan 0.000 0.512 43 G N 2.569 111.357 108.800 -0.021 0.000 2.591 43 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.298 43 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.298 43 G C 0.829 175.709 174.900 -0.032 0.000 1.195 43 G CA 0.837 45.930 45.100 -0.012 0.000 0.989 43 G HN 0.784 nan 8.290 nan 0.000 0.551 44 K N -0.015 120.372 120.400 -0.022 0.000 2.458 44 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 44 K C 0.263 176.824 176.600 -0.067 0.000 1.024 44 K CA 0.149 56.414 56.287 -0.038 0.000 1.108 44 K CB 0.559 33.045 32.500 -0.024 0.000 0.846 44 K HN 0.239 nan 8.250 nan 0.000 0.518 45 V N 1.802 121.667 119.914 -0.080 0.000 2.333 45 V HA 0.138 4.258 4.120 -0.000 0.000 0.274 45 V C -0.153 175.769 176.094 -0.285 0.000 1.028 45 V CA -0.586 61.595 62.300 -0.198 0.000 0.851 45 V CB 1.326 33.044 31.823 -0.174 0.000 1.000 45 V HN 0.042 nan 8.190 nan 0.000 0.456 46 S N 5.165 120.663 115.700 -0.336 0.000 2.489 46 S HA 0.744 5.214 4.470 -0.000 0.000 0.291 46 S C -0.700 173.542 174.600 -0.597 0.000 1.151 46 S CA -0.315 57.668 58.200 -0.362 0.000 1.082 46 S CB 0.886 63.959 63.200 -0.211 0.000 1.019 46 S HN 0.453 nan 8.310 nan 0.000 0.492 47 F N 2.028 121.645 119.950 -0.556 0.000 2.458 47 F HA 0.558 5.085 4.527 -0.000 0.000 0.336 47 F C -0.430 174.777 175.800 -0.988 0.000 1.114 47 F CA -0.692 56.923 58.000 -0.642 0.000 0.987 47 F CB 1.071 39.579 39.000 -0.820 0.000 1.130 47 F HN 0.479 nan 8.300 nan 0.000 0.458 48 Y N 0.957 121.244 120.300 -0.021 0.000 2.499 48 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 48 Y C -0.474 175.776 175.900 0.583 0.000 0.987 48 Y CA -1.033 57.214 58.100 0.245 0.000 1.044 48 Y CB 2.145 40.719 38.460 0.189 0.000 1.245 48 Y HN 0.455 nan 8.280 nan 0.000 0.461 49 Q N 1.443 121.684 119.800 0.735 0.000 2.333 49 Q HA 0.745 5.085 4.340 -0.000 0.000 0.267 49 Q C -0.773 175.455 176.000 0.380 0.000 1.012 49 Q CA -0.590 55.522 55.803 0.514 0.000 0.824 49 Q CB 1.907 30.829 28.738 0.308 0.000 1.290 49 Q HN 0.982 nan 8.270 nan 0.000 0.449 50 G N 2.462 111.477 108.800 0.359 0.000 2.325 50 G HA2 0.113 4.073 3.960 -0.000 0.000 0.297 50 G HA3 0.113 4.073 3.960 -0.000 0.000 0.297 50 G C -1.737 173.282 174.900 0.199 0.000 1.448 50 G CA -0.918 44.319 45.100 0.228 0.000 0.838 50 G HN 0.582 nan 8.290 nan 0.000 0.579 51 D N -0.073 120.355 120.400 0.047 0.000 2.399 51 D HA 0.234 4.874 4.640 -0.000 0.000 0.241 51 D C 1.602 177.850 176.300 -0.087 0.000 1.133 51 D CA -0.568 53.379 54.000 -0.088 0.000 0.890 51 D CB 1.673 42.421 40.800 -0.087 0.000 1.201 51 D HN 0.207 nan 8.370 nan 0.000 0.432 52 L N 2.739 123.878 121.223 -0.139 0.000 2.012 52 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 52 L C 1.783 178.447 176.870 -0.343 0.000 1.073 52 L CA 1.914 56.575 54.840 -0.298 0.000 0.748 52 L CB -0.765 41.162 42.059 -0.219 0.000 0.891 52 L HN 0.516 nan 8.230 nan 0.000 0.431 53 D N -1.345 118.919 120.400 -0.226 0.000 2.144 53 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 53 D C 2.001 178.228 176.300 -0.122 0.000 0.984 53 D CA 1.731 55.618 54.000 -0.189 0.000 0.834 53 D CB -0.929 39.941 40.800 0.117 0.000 0.955 53 D HN 0.286 nan 8.370 nan 0.000 0.465 54 V N 0.817 120.706 119.914 -0.041 0.000 2.358 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 54 V C 2.832 178.969 176.094 0.072 0.000 1.047 54 V CA 1.038 63.391 62.300 0.088 0.000 1.035 54 V CB -0.530 31.386 31.823 0.155 0.000 0.658 54 V HN 0.194 nan 8.190 nan 0.000 0.452 55 L N -0.657 120.523 121.223 -0.071 0.000 2.083 55 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 55 L C 2.336 179.077 176.870 -0.214 0.000 1.083 55 L CA 1.609 56.359 54.840 -0.149 0.000 0.752 55 L CB -0.497 41.400 42.059 -0.270 0.000 0.899 55 L HN 0.281 nan 8.230 nan 0.000 0.433 56 I N -0.115 120.266 120.570 -0.315 0.000 2.202 56 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 56 I C 2.334 178.324 176.117 -0.211 0.000 1.091 56 I CA 1.447 62.544 61.300 -0.340 0.000 1.368 56 I CB -0.414 37.186 38.000 -0.666 0.000 1.058 56 I HN 0.318 nan 8.210 nan 0.000 0.410 57 N N 1.009 119.581 118.700 -0.213 0.000 2.061 57 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 57 N C 1.638 176.901 175.510 -0.411 0.000 1.030 57 N CA 2.039 54.900 53.050 -0.315 0.000 0.856 57 N CB -0.153 38.017 38.487 -0.528 0.000 1.023 57 N HN 0.179 nan 8.380 nan 0.000 0.424 58 F N -0.423 119.488 119.950 -0.066 0.000 2.446 58 F HA 0.290 4.817 4.527 -0.000 0.000 0.292 58 F C 1.703 177.447 175.800 -0.094 0.000 1.096 58 F CA 0.272 58.234 58.000 -0.063 0.000 1.438 58 F CB -0.009 38.960 39.000 -0.052 0.000 1.107 58 F HN 0.006 nan 8.300 nan 0.000 0.546 59 L N -0.555 120.659 121.223 -0.014 0.000 2.477 59 L HA 0.076 4.416 4.340 -0.000 0.000 0.220 59 L C 0.140 176.967 176.870 -0.073 0.000 1.106 59 L CA 0.354 55.135 54.840 -0.098 0.000 0.851 59 L CB -0.545 41.352 42.059 -0.270 0.000 0.994 59 L HN 0.105 nan 8.230 nan 0.000 0.462 60 E N -0.245 119.912 120.200 -0.072 0.000 2.271 60 E HA -0.158 4.192 4.350 -0.000 0.000 0.223 60 E C -2.131 174.449 176.600 -0.033 0.000 1.223 60 E CA -0.337 56.036 56.400 -0.045 0.000 0.704 60 E CB -1.301 28.387 29.700 -0.020 0.000 1.194 60 E HN 0.364 nan 8.360 nan 0.000 0.375 61 P HA 0.002 nan 4.420 nan 0.000 0.272 61 P C 0.133 177.433 177.300 -0.001 0.000 1.223 61 P CA 0.012 63.090 63.100 -0.036 0.000 0.784 61 P CB 0.767 32.429 31.700 -0.063 0.000 0.923 62 D N 0.127 120.533 120.400 0.010 0.000 2.213 62 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 62 D C 0.312 176.611 176.300 -0.000 0.000 0.961 62 D CA 1.121 55.131 54.000 0.017 0.000 0.853 62 D CB 0.371 41.176 40.800 0.008 0.000 0.967 62 D HN 0.112 nan 8.370 nan 0.000 0.496 63 V N 1.998 121.907 119.914 -0.007 0.000 2.531 63 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 63 V C -0.763 175.323 176.094 -0.013 0.000 1.034 63 V CA -0.866 61.427 62.300 -0.010 0.000 0.865 63 V CB 2.561 34.379 31.823 -0.009 0.000 0.995 63 V HN -0.058 nan 8.190 nan 0.000 0.424 64 L N 6.400 127.610 121.223 -0.021 0.000 2.313 64 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 64 L C -0.314 176.549 176.870 -0.012 0.000 1.013 64 L CA -0.127 54.702 54.840 -0.018 0.000 0.816 64 L CB 1.840 43.865 42.059 -0.058 0.000 1.236 64 L HN 0.442 nan 8.230 nan 0.000 0.419 65 V N 4.965 124.894 119.914 0.025 0.000 2.461 65 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 65 V C 0.152 176.244 176.094 -0.003 0.000 1.047 65 V CA -0.609 61.684 62.300 -0.010 0.000 0.955 65 V CB 1.232 33.051 31.823 -0.007 0.000 0.988 65 V HN 0.843 nan 8.190 nan 0.000 0.471 66 N N 3.667 122.329 118.700 -0.062 0.000 2.456 66 N HA 0.432 5.172 4.740 -0.000 0.000 0.288 66 N C -0.014 175.455 175.510 -0.068 0.000 1.059 66 N CA -0.370 52.644 53.050 -0.059 0.000 0.946 66 N CB 1.679 40.095 38.487 -0.118 0.000 1.150 66 N HN 0.792 nan 8.380 nan 0.000 0.479 67 A N 2.762 125.544 122.820 -0.062 0.000 2.906 67 A HA 0.554 4.874 4.320 -0.000 0.000 0.289 67 A C 0.379 177.909 177.584 -0.090 0.000 1.675 67 A CA -0.442 51.524 52.037 -0.117 0.000 1.372 67 A CB -1.212 17.686 19.000 -0.171 0.000 1.091 67 A HN 0.770 nan 8.150 nan 0.000 0.579 68 A N 2.746 125.544 122.820 -0.037 0.000 2.286 68 A HA 0.577 4.897 4.320 -0.000 0.000 0.286 68 A C 0.390 178.028 177.584 0.090 0.000 1.097 68 A CA -0.434 51.625 52.037 0.036 0.000 0.821 68 A CB 0.197 19.211 19.000 0.024 0.000 1.076 68 A HN 0.946 nan 8.150 nan 0.000 0.490 69 N N -0.265 118.500 118.700 0.109 0.000 2.477 69 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 69 N C 0.954 176.519 175.510 0.092 0.000 1.182 69 N CA -0.094 53.078 53.050 0.204 0.000 0.949 69 N CB 0.893 39.509 38.487 0.216 0.000 1.204 69 N HN 0.441 nan 8.380 nan 0.000 0.526 70 G N -0.603 108.245 108.800 0.080 0.000 2.462 70 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 70 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 70 G C 0.541 175.464 174.900 0.040 0.000 1.121 70 G CA 0.614 45.740 45.100 0.043 0.000 0.758 70 G HN 0.681 nan 8.290 nan 0.000 0.559 71 D N 0.190 120.605 120.400 0.025 0.000 2.355 71 D HA 0.078 4.718 4.640 -0.000 0.000 0.218 71 D C 1.603 177.889 176.300 -0.024 0.000 1.004 71 D CA -0.004 54.005 54.000 0.015 0.000 0.880 71 D CB 0.050 40.854 40.800 0.005 0.000 0.911 71 D HN 0.290 nan 8.370 nan 0.000 0.528 72 L N -0.161 121.016 121.223 -0.076 0.000 4.001 72 L HA -0.286 4.054 4.340 -0.000 0.000 0.413 72 L C 0.128 176.660 176.870 -0.563 0.000 1.185 72 L CA 0.408 55.089 54.840 -0.265 0.000 0.963 72 L CB -1.382 40.639 42.059 -0.064 0.000 1.976 72 L HN 0.024 nan 8.230 nan 0.000 0.939 73 R N 0.536 120.843 120.500 -0.321 0.000 2.248 73 R HA 0.220 4.559 4.340 -0.000 0.000 0.328 73 R C 0.318 176.462 176.300 -0.259 0.000 1.067 73 R CA -0.560 55.385 56.100 -0.258 0.000 0.924 73 R CB 0.424 30.675 30.300 -0.083 0.000 1.013 73 R HN 0.101 nan 8.270 nan 0.000 0.454 74 H N 3.392 122.488 119.070 0.043 0.000 2.923 74 H HA 0.105 4.660 4.556 -0.000 0.000 0.251 74 H C 0.163 175.511 175.328 0.032 0.000 1.741 74 H CA -0.174 55.893 56.048 0.033 0.000 1.387 74 H CB -0.269 29.517 29.762 0.039 0.000 1.740 74 H HN 0.281 nan 8.280 nan 0.000 0.544 75 V N -0.907 119.066 119.914 0.098 0.000 2.881 75 V HA 0.973 5.093 4.120 -0.000 0.000 0.316 75 V C 0.663 176.791 176.094 0.057 0.000 1.070 75 V CA -0.244 62.098 62.300 0.070 0.000 0.976 75 V CB 1.757 33.608 31.823 0.046 0.000 1.038 75 V HN 0.780 nan 8.190 nan 0.000 0.446 76 G N 1.587 110.419 108.800 0.054 0.000 2.612 76 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 76 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 76 G C 0.512 175.465 174.900 0.088 0.000 1.274 76 G CA -0.165 44.966 45.100 0.050 0.000 0.849 76 G HN 1.798 nan 8.290 nan 0.000 0.595 77 G N -1.180 107.696 108.800 0.127 0.000 2.448 77 G HA2 0.147 4.107 3.960 -0.000 0.000 0.219 77 G HA3 0.147 4.107 3.960 -0.000 0.000 0.219 77 G C 1.663 176.758 174.900 0.325 0.000 1.127 77 G CA 2.548 47.788 45.100 0.233 0.000 0.766 77 G HN 1.283 nan 8.290 nan 0.000 0.552 78 V N 0.598 120.652 119.914 0.234 0.000 2.403 78 V HA 0.173 4.293 4.120 -0.000 0.000 0.239 78 V C 3.138 179.311 176.094 0.132 0.000 1.041 78 V CA 1.477 63.916 62.300 0.232 0.000 1.051 78 V CB -0.449 31.461 31.823 0.146 0.000 0.704 78 V HN 0.391 nan 8.190 nan 0.000 0.472 79 A N 0.420 123.294 122.820 0.089 0.000 1.902 79 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 79 A C 2.377 180.014 177.584 0.089 0.000 1.181 79 A CA 2.073 54.159 52.037 0.081 0.000 0.623 79 A CB -0.595 18.498 19.000 0.155 0.000 0.818 79 A HN 0.431 nan 8.150 nan 0.000 0.443 80 R N -0.226 120.336 120.500 0.103 0.000 2.081 80 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 80 R C 2.259 178.605 176.300 0.077 0.000 1.131 80 R CA 1.533 57.689 56.100 0.094 0.000 0.960 80 R CB -0.450 29.898 30.300 0.080 0.000 0.856 80 R HN 0.415 nan 8.270 nan 0.000 0.436 81 A N 1.264 124.130 122.820 0.077 0.000 1.933 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 81 A C 2.191 179.818 177.584 0.073 0.000 1.175 81 A CA 1.361 53.438 52.037 0.065 0.000 0.628 81 A CB -0.431 18.600 19.000 0.051 0.000 0.814 81 A HN 0.368 nan 8.150 nan 0.000 0.444 82 I N -0.582 120.015 120.570 0.044 0.000 2.163 82 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 82 I C 2.313 178.470 176.117 0.067 0.000 1.081 82 I CA 1.629 62.946 61.300 0.028 0.000 1.353 82 I CB -0.521 37.456 38.000 -0.038 0.000 1.054 82 I HN 0.268 nan 8.210 nan 0.000 0.407 83 D N 1.029 121.439 120.400 0.017 0.000 2.126 83 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 83 D C 2.214 178.557 176.300 0.070 0.000 1.001 83 D CA 1.421 55.438 54.000 0.029 0.000 0.841 83 D CB -0.115 40.717 40.800 0.054 0.000 0.949 83 D HN 0.060 nan 8.370 nan 0.000 0.446 84 V N 0.170 120.134 119.914 0.083 0.000 2.332 84 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 84 V C 2.284 178.429 176.094 0.085 0.000 1.055 84 V CA 1.638 63.981 62.300 0.073 0.000 1.038 84 V CB -0.668 31.197 31.823 0.069 0.000 0.651 84 V HN 0.212 nan 8.190 nan 0.000 0.450 85 F N 1.879 121.814 119.950 -0.025 0.000 2.202 85 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 85 F C 2.329 178.111 175.800 -0.030 0.000 1.082 85 F CA 1.829 59.808 58.000 -0.035 0.000 1.313 85 F CB -0.267 38.705 39.000 -0.047 0.000 1.024 85 F HN 0.311 nan 8.300 nan 0.000 0.495 86 T N -2.590 112.025 114.554 0.103 0.000 3.235 86 T HA 0.336 4.685 4.350 -0.000 0.000 0.251 86 T C 1.395 176.082 174.700 -0.022 0.000 1.060 86 T CA 0.271 62.386 62.100 0.025 0.000 0.949 86 T CB -0.546 68.370 68.868 0.080 0.000 1.020 86 T HN 0.574 nan 8.240 nan 0.000 0.564 87 G N 0.719 109.495 108.800 -0.041 0.000 2.225 87 G HA2 0.059 4.019 3.960 -0.000 0.000 0.267 87 G HA3 0.059 4.019 3.960 -0.000 0.000 0.267 87 G C 1.097 175.999 174.900 0.003 0.000 1.024 87 G CA 0.331 45.412 45.100 -0.032 0.000 0.784 87 G HN 1.805 nan 8.290 nan 0.000 0.507 88 G N -1.082 107.734 108.800 0.026 0.000 2.179 88 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 88 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 88 G C 1.196 176.129 174.900 0.054 0.000 0.977 88 G CA 1.382 46.509 45.100 0.046 0.000 0.641 88 G HN 0.899 nan 8.290 nan 0.000 0.533 89 K N -0.576 119.850 120.400 0.043 0.000 2.097 89 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 89 K C 2.469 179.119 176.600 0.083 0.000 1.050 89 K CA 1.342 57.660 56.287 0.052 0.000 0.938 89 K CB -0.170 32.352 32.500 0.038 0.000 0.718 89 K HN 0.379 nan 8.250 nan 0.000 0.442 90 L N 1.382 122.653 121.223 0.079 0.000 2.013 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 90 L C 2.029 179.015 176.870 0.193 0.000 1.073 90 L CA 1.992 56.889 54.840 0.095 0.000 0.753 90 L CB -0.889 41.111 42.059 -0.097 0.000 0.890 90 L HN 0.076 nan 8.230 nan 0.000 0.432 91 T N -0.567 114.107 114.554 0.201 0.000 2.788 91 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 91 T C 1.875 176.686 174.700 0.184 0.000 1.044 91 T CA 1.655 63.923 62.100 0.281 0.000 1.139 91 T CB -0.111 68.893 68.868 0.227 0.000 0.867 91 T HN 0.348 nan 8.240 nan 0.000 0.454 92 K N 0.594 121.066 120.400 0.121 0.000 2.032 92 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 92 K C 2.576 179.213 176.600 0.061 0.000 1.048 92 K CA 1.013 57.346 56.287 0.076 0.000 0.927 92 K CB -0.034 32.493 32.500 0.046 0.000 0.712 92 K HN 0.087 nan 8.250 nan 0.000 0.441 93 R N 0.461 120.995 120.500 0.058 0.000 2.115 93 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 93 R C 2.336 178.611 176.300 -0.042 0.000 1.111 93 R CA 1.078 57.136 56.100 -0.070 0.000 0.976 93 R CB -0.579 29.634 30.300 -0.145 0.000 0.870 93 R HN 0.126 nan 8.270 nan 0.000 0.445 94 S N 1.073 116.930 115.700 0.261 0.000 2.355 94 S HA -0.054 4.415 4.470 -0.000 0.000 0.222 94 S C 1.783 176.542 174.600 0.265 0.000 1.031 94 S CA 1.014 59.469 58.200 0.424 0.000 0.993 94 S CB 0.035 63.532 63.200 0.495 0.000 0.859 94 S HN 0.168 nan 8.310 nan 0.000 0.453 95 K N 1.442 121.942 120.400 0.166 0.000 2.148 95 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 95 K C 1.985 178.629 176.600 0.073 0.000 1.050 95 K CA 0.915 57.267 56.287 0.109 0.000 0.942 95 K CB -0.384 32.161 32.500 0.074 0.000 0.724 95 K HN 0.493 nan 8.250 nan 0.000 0.446 96 E N -0.217 120.010 120.200 0.045 0.000 2.051 96 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 96 E C 1.922 178.521 176.600 -0.002 0.000 0.991 96 E CA 1.142 57.541 56.400 -0.001 0.000 0.799 96 E CB -0.314 29.361 29.700 -0.042 0.000 0.748 96 E HN 0.289 nan 8.360 nan 0.000 0.449 97 Y N 1.331 121.568 120.300 -0.105 0.000 2.151 97 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 97 Y C 1.828 177.735 175.900 0.011 0.000 1.166 97 Y CA 1.540 59.595 58.100 -0.075 0.000 1.163 97 Y CB -0.146 38.293 38.460 -0.035 0.000 0.974 97 Y HN -0.036 nan 8.280 nan 0.000 0.511 98 L N 0.085 121.339 121.223 0.051 0.000 2.552 98 L HA -0.090 4.250 4.340 -0.000 0.000 0.227 98 L C 2.062 178.886 176.870 -0.077 0.000 1.146 98 L CA 0.739 55.569 54.840 -0.017 0.000 0.858 98 L CB -0.335 41.793 42.059 0.115 0.000 0.969 98 L HN 0.149 nan 8.230 nan 0.000 0.451 99 K N -0.176 120.180 120.400 -0.073 0.000 2.288 99 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 99 K C 1.518 178.060 176.600 -0.098 0.000 1.048 99 K CA 1.421 57.669 56.287 -0.066 0.000 0.956 99 K CB 0.076 32.550 32.500 -0.044 0.000 0.746 99 K HN 0.331 nan 8.250 nan 0.000 0.461 100 S N -1.212 114.390 115.700 -0.165 0.000 3.053 100 S HA 0.208 4.677 4.470 -0.000 0.000 0.255 100 S C -0.340 174.120 174.600 -0.232 0.000 0.976 100 S CA -0.816 57.289 58.200 -0.159 0.000 1.159 100 S CB 0.640 63.765 63.200 -0.124 0.000 1.110 100 S HN -0.038 nan 8.310 nan 0.000 0.633 101 S N 1.105 116.588 115.700 -0.361 0.000 2.541 101 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 101 S C -1.038 173.360 174.600 -0.338 0.000 1.133 101 S CA -0.981 56.920 58.200 -0.499 0.000 0.876 101 S CB 1.707 64.209 63.200 -1.163 0.000 1.105 101 S HN 0.416 nan 8.310 nan 0.000 0.470 102 K N 1.707 122.028 120.400 -0.132 0.000 2.472 102 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 102 K C 0.488 177.174 176.600 0.142 0.000 1.028 102 K CA -0.152 56.147 56.287 0.019 0.000 1.045 102 K CB 0.169 32.706 32.500 0.063 0.000 0.902 102 K HN 0.776 nan 8.250 nan 0.000 0.478 103 A N 4.943 127.833 122.820 0.117 0.000 2.555 103 A HA 0.088 4.408 4.320 -0.000 0.000 0.233 103 A C 0.142 177.815 177.584 0.148 0.000 1.060 103 A CA 0.049 52.183 52.037 0.161 0.000 0.759 103 A CB -0.055 19.000 19.000 0.092 0.000 0.995 103 A HN 0.783 nan 8.150 nan 0.000 0.506 104 I N 1.912 122.563 120.570 0.136 0.000 2.301 104 I HA 0.370 4.539 4.170 -0.000 0.000 0.292 104 I C 0.863 177.005 176.117 0.041 0.000 1.046 104 I CA -0.066 61.282 61.300 0.080 0.000 1.282 104 I CB 0.766 38.785 38.000 0.032 0.000 1.409 104 I HN 0.685 nan 8.210 nan 0.000 0.484 105 A N 8.680 131.517 122.820 0.029 0.000 2.322 105 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 105 A C -2.374 175.203 177.584 -0.012 0.000 1.094 105 A CA -1.447 50.593 52.037 0.004 0.000 0.807 105 A CB -0.124 18.878 19.000 0.002 0.000 1.047 105 A HN 0.415 nan 8.150 nan 0.000 0.487 106 P HA 0.236 nan 4.420 nan 0.000 0.265 106 P C 1.000 178.278 177.300 -0.036 0.000 1.187 106 P CA 1.967 65.040 63.100 -0.044 0.000 0.766 106 P CB 0.588 32.236 31.700 -0.086 0.000 0.820 107 G N 1.267 110.044 108.800 -0.039 0.000 2.195 107 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 107 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 107 G C 0.162 175.040 174.900 -0.037 0.000 0.984 107 G CA -0.384 44.693 45.100 -0.038 0.000 0.633 107 G HN 0.597 nan 8.290 nan 0.000 0.525 108 N N 0.198 118.878 118.700 -0.033 0.000 2.381 108 N HA 0.767 5.507 4.740 -0.000 0.000 0.294 108 N C -0.442 175.039 175.510 -0.048 0.000 1.216 108 N CA 0.236 53.269 53.050 -0.028 0.000 0.803 108 N CB 2.181 40.666 38.487 -0.004 0.000 1.372 108 N HN 0.857 nan 8.380 nan 0.000 0.500 109 A N 0.457 123.247 122.820 -0.050 0.000 2.486 109 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 109 A C -1.254 176.283 177.584 -0.077 0.000 1.048 109 A CA -0.527 51.460 52.037 -0.083 0.000 0.696 109 A CB 1.329 20.272 19.000 -0.095 0.000 1.278 109 A HN 0.309 nan 8.150 nan 0.000 0.405 110 V N 2.202 122.030 119.914 -0.144 0.000 2.487 110 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 110 V C -0.654 175.324 176.094 -0.193 0.000 1.028 110 V CA -0.507 61.717 62.300 -0.128 0.000 0.860 110 V CB 1.517 33.239 31.823 -0.167 0.000 0.991 110 V HN 0.863 nan 8.190 nan 0.000 0.427 111 L N 5.737 126.934 121.223 -0.042 0.000 2.281 111 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 111 L C -0.947 176.046 176.870 0.204 0.000 1.074 111 L CA 0.383 55.218 54.840 -0.008 0.000 0.817 111 L CB 0.321 42.392 42.059 0.021 0.000 1.168 111 L HN 0.409 nan 8.230 nan 0.000 0.434 112 F N 3.811 123.731 119.950 -0.051 0.000 2.371 112 F HA 0.391 4.918 4.527 -0.000 0.000 0.363 112 F C 0.662 176.450 175.800 -0.019 0.000 1.122 112 F CA -0.999 56.983 58.000 -0.029 0.000 1.129 112 F CB 0.346 39.325 39.000 -0.034 0.000 1.173 112 F HN 0.529 nan 8.300 nan 0.000 0.489 113 E N 3.311 123.609 120.200 0.164 0.000 2.313 113 E HA 0.089 4.439 4.350 -0.000 0.000 0.276 113 E C 0.028 176.662 176.600 0.057 0.000 1.031 113 E CA -0.384 56.061 56.400 0.075 0.000 0.857 113 E CB 0.398 30.122 29.700 0.039 0.000 1.040 113 E HN 0.415 nan 8.360 nan 0.000 0.408 114 N N 1.689 120.407 118.700 0.031 0.000 2.686 114 N HA -0.184 4.556 4.740 -0.000 0.000 0.261 114 N C 0.672 176.215 175.510 0.056 0.000 1.001 114 N CA 0.222 53.292 53.050 0.033 0.000 0.764 114 N CB -0.975 37.520 38.487 0.013 0.000 0.898 114 N HN 0.267 nan 8.380 nan 0.000 0.544 115 V N -0.705 119.257 119.914 0.081 0.000 2.392 115 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 115 V C 1.529 177.661 176.094 0.064 0.000 1.059 115 V CA 1.670 64.023 62.300 0.087 0.000 1.051 115 V CB -0.061 31.832 31.823 0.117 0.000 0.658 115 V HN 0.377 nan 8.190 nan 0.000 0.455 116 L N -0.737 120.528 121.223 0.070 0.000 2.301 116 L HA 0.507 4.846 4.340 -0.000 0.000 0.264 116 L C -0.072 176.842 176.870 0.073 0.000 1.016 116 L CA -0.997 53.878 54.840 0.059 0.000 0.821 116 L CB 1.487 43.583 42.059 0.062 0.000 1.346 116 L HN -0.060 nan 8.230 nan 0.000 0.429 117 E N 0.459 120.704 120.200 0.075 0.000 2.585 117 E HA -0.083 4.267 4.350 -0.000 0.000 0.252 117 E C -0.332 176.396 176.600 0.213 0.000 0.981 117 E CA 0.622 57.099 56.400 0.129 0.000 0.943 117 E CB -0.138 29.623 29.700 0.102 0.000 0.923 117 E HN 0.513 nan 8.360 nan 0.000 0.486 118 H N 0.981 120.062 119.070 0.019 0.000 2.861 118 H HA -0.218 4.338 4.556 -0.000 0.000 0.289 118 H C -1.046 174.297 175.328 0.025 0.000 1.176 118 H CA 1.002 57.061 56.048 0.018 0.000 1.146 118 H CB -1.408 28.361 29.762 0.011 0.000 1.330 118 H HN 0.289 nan 8.280 nan 0.000 0.379 119 L N 0.804 122.086 121.223 0.097 0.000 2.485 119 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 119 L C -0.402 176.499 176.870 0.051 0.000 0.998 119 L CA -0.152 54.732 54.840 0.073 0.000 0.883 119 L CB 1.436 43.562 42.059 0.112 0.000 1.196 119 L HN 0.103 nan 8.230 nan 0.000 0.443 120 S N 2.595 118.309 115.700 0.024 0.000 2.586 120 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 120 S C -0.456 174.150 174.600 0.010 0.000 1.281 120 S CA -0.536 57.681 58.200 0.027 0.000 1.035 120 S CB 1.748 64.954 63.200 0.011 0.000 0.962 120 S HN 0.345 nan 8.310 nan 0.000 0.512 121 V N 3.703 123.620 119.914 0.006 0.000 2.409 121 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 121 V C -0.403 175.600 176.094 -0.152 0.000 1.020 121 V CA -0.637 61.621 62.300 -0.070 0.000 0.848 121 V CB 1.394 33.162 31.823 -0.092 0.000 0.990 121 V HN 0.829 nan 8.190 nan 0.000 0.430 122 M N 5.800 125.318 119.600 -0.137 0.000 2.094 122 M HA 0.405 4.885 4.480 -0.000 0.000 0.348 122 M C -0.110 176.063 176.300 -0.212 0.000 1.267 122 M CA -0.231 54.974 55.300 -0.158 0.000 1.125 122 M CB 0.063 32.611 32.600 -0.087 0.000 1.527 122 M HN 0.510 nan 8.290 nan 0.000 0.447 123 N N 4.662 123.163 118.700 -0.331 0.000 2.448 123 N HA 0.355 5.094 4.740 -0.000 0.000 0.250 123 N C -1.041 174.352 175.510 -0.195 0.000 1.136 123 N CA -0.020 52.847 53.050 -0.306 0.000 0.953 123 N CB 0.715 38.906 38.487 -0.494 0.000 1.251 123 N HN 0.734 nan 8.380 nan 0.000 0.502 124 A N 2.485 125.222 122.820 -0.138 0.000 2.260 124 A HA 0.432 4.752 4.320 -0.000 0.000 0.314 124 A C 0.060 177.604 177.584 -0.068 0.000 1.257 124 A CA -0.599 51.367 52.037 -0.117 0.000 0.871 124 A CB 0.706 19.617 19.000 -0.149 0.000 1.166 124 A HN 0.349 nan 8.150 nan 0.000 0.522 125 V N 3.646 123.538 119.914 -0.037 0.000 2.311 125 V HA 0.523 4.643 4.120 -0.000 0.000 0.275 125 V C 1.034 177.155 176.094 0.045 0.000 1.022 125 V CA -0.069 62.259 62.300 0.046 0.000 0.830 125 V CB 0.972 32.817 31.823 0.037 0.000 1.012 125 V HN 1.069 nan 8.190 nan 0.000 0.452 126 G N 6.304 115.188 108.800 0.140 0.000 2.562 126 G HA2 0.589 4.549 3.960 -0.000 0.000 0.275 126 G HA3 0.589 4.549 3.960 -0.000 0.000 0.275 126 G C -2.507 172.420 174.900 0.045 0.000 1.196 126 G CA -1.185 43.973 45.100 0.098 0.000 0.908 126 G HN 0.529 nan 8.290 nan 0.000 0.524 127 P HA 0.285 nan 4.420 nan 0.000 0.274 127 P C -0.540 176.660 177.300 -0.166 0.000 1.246 127 P CA -0.426 62.605 63.100 -0.115 0.000 0.795 127 P CB 1.247 32.911 31.700 -0.059 0.000 1.006 128 R N 0.513 120.859 120.500 -0.256 0.000 2.720 128 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 128 R C 0.436 176.688 176.300 -0.080 0.000 0.991 128 R CA -0.836 55.127 56.100 -0.227 0.000 1.010 128 R CB 0.197 30.293 30.300 -0.340 0.000 1.141 128 R HN 0.413 nan 8.270 nan 0.000 0.494 129 N N 0.669 119.357 118.700 -0.019 0.000 2.292 129 N HA -0.019 4.721 4.740 -0.000 0.000 0.258 129 N C 0.640 176.134 175.510 -0.026 0.000 1.261 129 N CA 2.024 55.070 53.050 -0.007 0.000 0.845 129 N CB 0.505 38.999 38.487 0.012 0.000 1.064 129 N HN 0.731 nan 8.380 nan 0.000 0.471 130 G N 1.919 110.706 108.800 -0.021 0.000 2.162 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 130 G C -0.065 174.814 174.900 -0.035 0.000 0.976 130 G CA 0.352 45.437 45.100 -0.024 0.000 0.655 130 G HN 0.682 nan 8.290 nan 0.000 0.533 131 D N 0.675 121.046 120.400 -0.048 0.000 2.371 131 D HA 0.487 5.127 4.640 -0.000 0.000 0.242 131 D C 1.249 177.528 176.300 -0.036 0.000 1.218 131 D CA 0.636 54.604 54.000 -0.054 0.000 0.945 131 D CB 0.796 41.551 40.800 -0.075 0.000 1.137 131 D HN 0.546 nan 8.370 nan 0.000 0.464 132 S N -0.040 115.641 115.700 -0.033 0.000 2.565 132 S HA 0.298 4.767 4.470 -0.000 0.000 0.276 132 S C 0.375 174.963 174.600 -0.021 0.000 1.326 132 S CA -0.732 57.455 58.200 -0.023 0.000 1.045 132 S CB 0.986 64.174 63.200 -0.020 0.000 0.918 132 S HN 0.505 nan 8.310 nan 0.000 0.505 133 R N 0.578 121.070 120.500 -0.013 0.000 3.532 133 R HA -0.124 4.216 4.340 -0.000 0.000 0.284 133 R C 0.673 176.968 176.300 -0.009 0.000 1.140 133 R CA 0.582 56.676 56.100 -0.009 0.000 0.768 133 R CB -2.528 27.767 30.300 -0.009 0.000 1.252 133 R HN 0.610 nan 8.270 nan 0.000 0.454 134 V N 0.277 120.186 119.914 -0.009 0.000 2.324 134 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 134 V C 2.488 178.587 176.094 0.007 0.000 1.060 134 V CA 2.508 64.804 62.300 -0.006 0.000 1.042 134 V CB -0.313 31.508 31.823 -0.003 0.000 0.650 134 V HN 0.505 nan 8.190 nan 0.000 0.450 135 E N 0.064 120.271 120.200 0.013 0.000 2.072 135 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 135 E C 2.290 178.907 176.600 0.029 0.000 0.982 135 E CA 1.133 57.549 56.400 0.026 0.000 0.803 135 E CB -0.381 29.333 29.700 0.023 0.000 0.755 135 E HN 0.554 nan 8.360 nan 0.000 0.453 136 G N 1.217 110.027 108.800 0.018 0.000 2.418 136 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 136 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 136 G C 1.541 176.448 174.900 0.012 0.000 1.158 136 G CA 0.891 46.001 45.100 0.017 0.000 0.771 136 G HN 0.177 nan 8.290 nan 0.000 0.545 137 K N -0.250 120.150 120.400 0.000 0.000 2.025 137 K HA 0.139 4.459 4.320 -0.000 0.000 0.207 137 K C 2.486 179.071 176.600 -0.025 0.000 1.049 137 K CA 0.577 56.855 56.287 -0.015 0.000 0.933 137 K CB -0.319 32.166 32.500 -0.025 0.000 0.714 137 K HN 0.207 nan 8.250 nan 0.000 0.438 138 L N 0.656 121.873 121.223 -0.011 0.000 1.989 138 L HA -0.300 4.040 4.340 -0.000 0.000 0.211 138 L C 2.543 179.430 176.870 0.028 0.000 1.071 138 L CA 1.257 56.084 54.840 -0.022 0.000 0.749 138 L CB -0.375 41.716 42.059 0.053 0.000 0.890 138 L HN 0.394 nan 8.230 nan 0.000 0.431 139 c N -0.228 118.436 118.600 0.106 0.000 2.413 139 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 139 c C 2.548 176.697 174.090 0.099 0.000 1.248 139 c CA 0.830 57.252 56.329 0.156 0.000 1.742 139 c CB -1.249 41.321 42.510 0.100 0.000 2.017 139 c HN 0.585 nan 8.230 nan 0.000 0.481 140 N N 0.752 119.472 118.700 0.034 0.000 2.166 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 140 N C 1.692 177.191 175.510 -0.020 0.000 1.019 140 N CA 1.065 54.123 53.050 0.012 0.000 0.856 140 N CB -0.552 37.935 38.487 -0.001 0.000 0.993 140 N HN 0.344 nan 8.380 nan 0.000 0.426 141 V N 0.593 120.453 119.914 -0.089 0.000 2.287 141 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 141 V C 1.745 177.731 176.094 -0.180 0.000 1.053 141 V CA 1.487 63.677 62.300 -0.183 0.000 1.027 141 V CB -0.745 30.890 31.823 -0.312 0.000 0.646 141 V HN 0.237 nan 8.190 nan 0.000 0.447 142 Y N 0.461 120.753 120.300 -0.013 0.000 2.293 142 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 142 Y C 2.472 178.366 175.900 -0.010 0.000 1.137 142 Y CA 1.673 59.763 58.100 -0.016 0.000 1.202 142 Y CB -0.501 37.951 38.460 -0.014 0.000 0.990 142 Y HN 0.216 nan 8.280 nan 0.000 0.537 143 K N 0.327 120.806 120.400 0.132 0.000 2.057 143 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 143 K C 2.303 178.931 176.600 0.046 0.000 1.049 143 K CA 1.233 57.566 56.287 0.077 0.000 0.931 143 K CB -0.287 32.247 32.500 0.056 0.000 0.714 143 K HN 0.215 nan 8.250 nan 0.000 0.440 144 A N 1.370 124.203 122.820 0.022 0.000 1.877 144 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 144 A C 2.109 179.698 177.584 0.008 0.000 1.186 144 A CA 1.626 53.666 52.037 0.005 0.000 0.620 144 A CB -0.640 18.348 19.000 -0.020 0.000 0.822 144 A HN 0.368 nan 8.150 nan 0.000 0.443 145 I N -0.119 120.458 120.570 0.012 0.000 2.208 145 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 145 I C 2.868 179.007 176.117 0.037 0.000 1.097 145 I CA 1.193 62.508 61.300 0.024 0.000 1.363 145 I CB -0.277 37.757 38.000 0.057 0.000 1.051 145 I HN 0.356 nan 8.210 nan 0.000 0.413 146 A N 0.404 123.256 122.820 0.054 0.000 2.067 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 146 A C 2.164 179.763 177.584 0.025 0.000 1.158 146 A CA 1.248 53.310 52.037 0.040 0.000 0.661 146 A CB -0.397 18.630 19.000 0.046 0.000 0.801 146 A HN 0.360 nan 8.150 nan 0.000 0.452 147 K N -0.805 119.609 120.400 0.022 0.000 2.432 147 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 147 K C 0.233 176.840 176.600 0.011 0.000 1.038 147 K CA -0.060 56.237 56.287 0.016 0.000 0.986 147 K CB -0.384 32.125 32.500 0.016 0.000 0.782 147 K HN 0.500 nan 8.250 nan 0.000 0.485 148 C N 2.352 121.658 119.300 0.009 0.000 2.700 148 C HA 0.080 4.540 4.460 -0.000 0.000 0.397 148 C C 0.480 175.471 174.990 0.003 0.000 1.301 148 C CA -0.830 58.190 59.018 0.004 0.000 2.219 148 C CB 0.073 27.813 27.740 0.000 0.000 2.699 148 C HN 0.369 nan 8.230 nan 0.000 0.669 149 D N 0.323 120.722 120.400 -0.002 0.000 2.210 149 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 149 D C 0.564 176.862 176.300 -0.005 0.000 1.062 149 D CA 1.110 55.108 54.000 -0.003 0.000 0.891 149 D CB 1.335 42.130 40.800 -0.008 0.000 1.186 149 D HN 1.035 nan 8.370 nan 0.000 0.432 150 G N 1.402 110.202 108.800 0.000 0.000 2.568 150 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.222 150 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.222 150 G C -0.341 174.561 174.900 0.004 0.000 1.321 150 G CA -0.538 44.564 45.100 0.004 0.000 0.893 150 G HN 0.611 nan 8.290 nan 0.000 0.569 151 K N 0.223 120.627 120.400 0.006 0.000 2.312 151 K HA 0.563 4.883 4.320 -0.000 0.000 0.287 151 K C 0.059 176.657 176.600 -0.003 0.000 1.062 151 K CA -0.411 55.877 56.287 0.002 0.000 0.934 151 K CB 0.044 32.545 32.500 0.001 0.000 1.027 151 K HN 0.417 nan 8.250 nan 0.000 0.478 152 I N 5.347 125.916 120.570 -0.001 0.000 2.377 152 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 152 I C -0.839 175.286 176.117 0.014 0.000 0.987 152 I CA -1.170 60.133 61.300 0.005 0.000 1.185 152 I CB 1.503 39.508 38.000 0.009 0.000 1.341 152 I HN 0.483 nan 8.210 nan 0.000 0.455 153 L N 6.318 127.559 121.223 0.031 0.000 2.349 153 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 153 L C -0.534 176.452 176.870 0.195 0.000 0.996 153 L CA 0.251 55.146 54.840 0.092 0.000 0.825 153 L CB 1.808 43.873 42.059 0.011 0.000 1.243 153 L HN 0.619 nan 8.230 nan 0.000 0.412 154 T N 6.292 120.975 114.554 0.215 0.000 2.909 154 T HA 0.730 5.080 4.350 -0.000 0.000 0.299 154 T C -2.945 171.563 174.700 -0.320 0.000 1.073 154 T CA -1.517 60.628 62.100 0.074 0.000 0.999 154 T CB 1.963 70.853 68.868 0.036 0.000 1.098 154 T HN 0.516 nan 8.240 nan 0.000 0.477 155 P HA 0.407 nan 4.420 nan 0.000 0.282 155 P C -0.624 176.465 177.300 -0.352 0.000 1.287 155 P CA -0.705 61.826 63.100 -0.949 0.000 0.792 155 P CB 0.889 32.109 31.700 -0.800 0.000 1.163 156 L N 0.837 121.900 121.223 -0.267 0.000 2.315 156 L HA 0.200 4.540 4.340 -0.000 0.000 0.283 156 L C 0.762 177.594 176.870 -0.063 0.000 1.089 156 L CA -0.762 54.050 54.840 -0.047 0.000 0.833 156 L CB -0.161 41.875 42.059 -0.039 0.000 1.170 156 L HN 0.185 nan 8.230 nan 0.000 0.442 157 I N 3.077 123.644 120.570 -0.006 0.000 2.648 157 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 157 I C 1.372 177.467 176.117 -0.036 0.000 1.153 157 I CA 0.696 61.931 61.300 -0.108 0.000 1.426 157 I CB 0.884 38.712 38.000 -0.286 0.000 1.381 157 I HN 0.845 nan 8.210 nan 0.000 0.571 158 S N 2.116 117.796 115.700 -0.034 0.000 2.857 158 S HA -0.106 4.363 4.470 -0.000 0.000 0.268 158 S C 0.151 174.778 174.600 0.046 0.000 1.297 158 S CA 0.454 58.717 58.200 0.105 0.000 1.280 158 S CB -1.235 62.074 63.200 0.182 0.000 1.562 158 S HN 0.432 nan 8.310 nan 0.000 0.661 159 V N 1.363 121.253 119.914 -0.040 0.000 2.465 159 V HA 0.680 4.800 4.120 -0.000 0.000 0.279 159 V C 1.232 177.284 176.094 -0.069 0.000 1.045 159 V CA 0.908 63.184 62.300 -0.040 0.000 0.938 159 V CB 0.732 32.521 31.823 -0.057 0.000 0.986 159 V HN 0.995 nan 8.190 nan 0.000 0.467 160 G N 4.615 113.396 108.800 -0.032 0.000 2.846 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 160 G C 0.653 175.550 174.900 -0.005 0.000 1.285 160 G CA 0.230 45.311 45.100 -0.033 0.000 1.055 160 G HN 1.191 nan 8.290 nan 0.000 0.579 161 I N -1.543 119.005 120.570 -0.037 0.000 2.614 161 I HA 0.238 4.408 4.170 -0.000 0.000 0.258 161 I C 2.149 178.397 176.117 0.218 0.000 1.189 161 I CA 1.740 63.067 61.300 0.045 0.000 1.462 161 I CB -0.304 37.713 38.000 0.028 0.000 1.092 161 I HN 0.186 nan 8.210 nan 0.000 0.442 162 F N 1.935 121.878 119.950 -0.011 0.000 2.780 162 F HA 0.211 4.738 4.527 -0.000 0.000 0.299 162 F C 1.306 177.097 175.800 -0.015 0.000 1.146 162 F CA -0.350 57.641 58.000 -0.016 0.000 1.428 162 F CB -0.819 38.166 39.000 -0.025 0.000 1.115 162 F HN 0.178 nan 8.300 nan 0.000 0.583 163 K N -0.755 119.742 120.400 0.162 0.000 3.281 163 K HA -0.157 4.163 4.320 -0.000 0.000 0.295 163 K C -0.184 176.452 176.600 0.060 0.000 1.233 163 K CA 0.178 56.515 56.287 0.083 0.000 0.866 163 K CB -2.049 30.491 32.500 0.067 0.000 1.265 163 K HN -0.001 nan 8.250 nan 0.000 0.482 164 V N 2.140 122.097 119.914 0.072 0.000 2.614 164 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 164 V C 0.981 177.086 176.094 0.018 0.000 1.049 164 V CA -0.371 61.955 62.300 0.043 0.000 1.038 164 V CB 1.166 33.022 31.823 0.054 0.000 0.980 164 V HN 0.037 nan 8.190 nan 0.000 0.481 165 K N 3.625 124.027 120.400 0.004 0.000 2.484 165 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 165 K C 1.053 177.633 176.600 -0.035 0.000 1.013 165 K CA 0.228 56.506 56.287 -0.014 0.000 1.029 165 K CB 0.437 32.928 32.500 -0.016 0.000 0.902 165 K HN 0.639 nan 8.250 nan 0.000 0.481 166 L N 3.090 124.283 121.223 -0.051 0.000 2.021 166 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 166 L C 1.666 178.448 176.870 -0.146 0.000 1.074 166 L CA 1.850 56.640 54.840 -0.083 0.000 0.760 166 L CB -0.007 41.999 42.059 -0.088 0.000 0.889 166 L HN 0.645 nan 8.230 nan 0.000 0.433 167 E N -0.860 119.243 120.200 -0.161 0.000 2.118 167 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 167 E C 2.095 178.575 176.600 -0.201 0.000 0.992 167 E CA 1.607 57.858 56.400 -0.249 0.000 0.804 167 E CB -0.261 29.372 29.700 -0.110 0.000 0.741 167 E HN 0.403 nan 8.360 nan 0.000 0.458 168 V N 0.149 120.007 119.914 -0.093 0.000 2.295 168 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 168 V C 2.320 178.394 176.094 -0.033 0.000 1.049 168 V CA 1.951 64.224 62.300 -0.046 0.000 1.024 168 V CB -0.592 31.225 31.823 -0.010 0.000 0.648 168 V HN 0.286 nan 8.190 nan 0.000 0.447 169 S N -0.384 115.305 115.700 -0.018 0.000 2.355 169 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 169 S C 1.944 176.522 174.600 -0.036 0.000 1.031 169 S CA 1.841 60.082 58.200 0.068 0.000 0.993 169 S CB -0.355 62.896 63.200 0.085 0.000 0.859 169 S HN 0.412 nan 8.310 nan 0.000 0.453 170 L N 1.959 123.075 121.223 -0.179 0.000 1.989 170 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 170 L C 2.400 179.069 176.870 -0.335 0.000 1.071 170 L CA 2.052 56.704 54.840 -0.314 0.000 0.749 170 L CB -1.065 40.659 42.059 -0.559 0.000 0.890 170 L HN 0.390 nan 8.230 nan 0.000 0.431 171 Q N -1.555 118.056 119.800 -0.316 0.000 2.096 171 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 171 Q C 2.439 178.390 176.000 -0.082 0.000 0.982 171 Q CA 2.130 57.843 55.803 -0.150 0.000 0.850 171 Q CB -0.575 28.127 28.738 -0.059 0.000 0.901 171 Q HN 0.628 nan 8.270 nan 0.000 0.422 172 c N 0.351 118.915 118.600 -0.059 0.000 2.425 172 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 172 c C 2.623 176.620 174.090 -0.156 0.000 1.280 172 c CA 0.520 56.851 56.329 0.004 0.000 1.744 172 c CB -0.981 41.631 42.510 0.169 0.000 1.989 172 c HN 0.553 nan 8.230 nan 0.000 0.491 173 L N 0.137 121.051 121.223 -0.514 0.000 1.994 173 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 173 L C 2.380 179.067 176.870 -0.306 0.000 1.071 173 L CA 1.792 56.118 54.840 -0.856 0.000 0.745 173 L CB -0.379 41.042 42.059 -1.064 0.000 0.892 173 L HN 0.329 nan 8.230 nan 0.000 0.431 174 L N 0.110 121.244 121.223 -0.148 0.000 2.083 174 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 174 L C 2.721 179.600 176.870 0.016 0.000 1.083 174 L CA 1.770 56.615 54.840 0.008 0.000 0.752 174 L CB -0.692 41.439 42.059 0.120 0.000 0.899 174 L HN 0.359 nan 8.230 nan 0.000 0.433 175 K N -0.376 120.024 120.400 0.001 0.000 2.155 175 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 175 K C 1.727 178.339 176.600 0.018 0.000 1.052 175 K CA 1.671 57.971 56.287 0.022 0.000 0.948 175 K CB 0.082 32.596 32.500 0.024 0.000 0.728 175 K HN 0.214 nan 8.250 nan 0.000 0.448 176 T N 0.180 114.736 114.554 0.003 0.000 3.021 176 T HA 0.086 4.436 4.350 -0.000 0.000 0.245 176 T C 0.413 175.125 174.700 0.020 0.000 1.028 176 T CA 0.277 62.394 62.100 0.029 0.000 1.139 176 T CB 0.467 69.380 68.868 0.075 0.000 0.884 176 T HN -0.071 nan 8.240 nan 0.000 0.457 177 V N 4.017 123.924 119.914 -0.011 0.000 2.221 177 V HA 0.193 4.313 4.120 -0.000 0.000 0.258 177 V C 1.448 177.541 176.094 -0.002 0.000 1.179 177 V CA 0.041 62.337 62.300 -0.007 0.000 1.022 177 V CB -0.370 31.434 31.823 -0.032 0.000 1.228 177 V HN 0.606 nan 8.190 nan 0.000 0.487 178 T N -1.565 112.996 114.554 0.012 0.000 3.037 178 T HA 0.087 4.437 4.350 -0.000 0.000 0.252 178 T C 0.657 175.367 174.700 0.016 0.000 1.073 178 T CA 0.482 62.594 62.100 0.019 0.000 1.091 178 T CB 0.222 69.104 68.868 0.024 0.000 0.935 178 T HN 0.488 nan 8.240 nan 0.000 0.488 179 D N 0.502 120.909 120.400 0.011 0.000 2.945 179 D HA 0.361 5.001 4.640 -0.000 0.000 0.340 179 D C -0.724 175.578 176.300 0.004 0.000 1.240 179 D CA -0.473 53.532 54.000 0.008 0.000 0.749 179 D CB 0.508 41.314 40.800 0.010 0.000 1.217 179 D HN 0.114 nan 8.370 nan 0.000 0.514 180 R N 1.032 121.531 120.500 -0.002 0.000 2.515 180 R HA 0.336 4.676 4.340 -0.000 0.000 0.278 180 R C -1.551 174.740 176.300 -0.015 0.000 1.107 180 R CA -0.560 55.537 56.100 -0.004 0.000 0.945 180 R CB 0.660 30.960 30.300 0.001 0.000 1.219 180 R HN -0.111 nan 8.270 nan 0.000 0.434 181 D N 3.071 123.463 120.400 -0.013 0.000 2.493 181 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 181 D C -0.526 175.758 176.300 -0.027 0.000 1.142 181 D CA 0.596 54.584 54.000 -0.020 0.000 0.872 181 D CB 0.737 41.532 40.800 -0.009 0.000 1.173 181 D HN 0.343 nan 8.370 nan 0.000 0.467 182 L N 2.843 124.035 121.223 -0.051 0.000 2.513 182 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 182 L C -1.507 175.309 176.870 -0.090 0.000 0.945 182 L CA -0.571 54.229 54.840 -0.067 0.000 0.848 182 L CB 1.931 43.933 42.059 -0.095 0.000 1.334 182 L HN 0.208 nan 8.230 nan 0.000 0.407 183 N N 3.988 122.666 118.700 -0.036 0.000 2.372 183 N HA 0.620 5.360 4.740 -0.000 0.000 0.285 183 N C -1.380 174.146 175.510 0.026 0.000 1.008 183 N CA -0.414 52.654 53.050 0.031 0.000 0.880 183 N CB 2.732 41.281 38.487 0.104 0.000 1.239 183 N HN 0.321 nan 8.380 nan 0.000 0.484 184 V N 2.834 122.721 119.914 -0.045 0.000 2.555 184 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 184 V C -0.532 175.673 176.094 0.186 0.000 1.038 184 V CA -0.836 61.419 62.300 -0.074 0.000 0.887 184 V CB 1.026 32.629 31.823 -0.367 0.000 0.991 184 V HN 0.586 nan 8.190 nan 0.000 0.434 185 F N 4.097 124.104 119.950 0.096 0.000 2.577 185 F HA 0.979 5.506 4.527 -0.000 0.000 0.318 185 F C -0.536 175.318 175.800 0.091 0.000 1.065 185 F CA -1.178 56.920 58.000 0.162 0.000 0.929 185 F CB 1.796 40.865 39.000 0.116 0.000 1.237 185 F HN 0.408 nan 8.300 nan 0.000 0.468 186 V N -0.026 120.066 119.914 0.296 0.000 3.130 186 V HA 0.491 4.611 4.120 -0.000 0.000 0.310 186 V C -0.963 175.292 176.094 0.268 0.000 1.158 186 V CA -0.631 61.721 62.300 0.086 0.000 1.029 186 V CB 1.633 33.536 31.823 0.133 0.000 1.057 186 V HN 0.921 nan 8.190 nan 0.000 0.436 187 Y N 0.846 121.270 120.300 0.208 0.000 2.396 187 Y HA 0.255 4.805 4.550 -0.000 0.000 0.292 187 Y C 1.857 177.812 175.900 0.092 0.000 1.128 187 Y CA 0.599 58.796 58.100 0.162 0.000 1.194 187 Y CB -0.481 38.059 38.460 0.133 0.000 1.124 187 Y HN 0.892 nan 8.280 nan 0.000 0.543 188 T N -1.825 112.850 114.554 0.202 0.000 2.918 188 T HA 0.172 4.522 4.350 -0.000 0.000 0.283 188 T C 0.628 175.345 174.700 0.028 0.000 1.001 188 T CA -0.569 61.593 62.100 0.104 0.000 1.041 188 T CB 1.543 70.457 68.868 0.077 0.000 1.028 188 T HN -0.039 nan 8.240 nan 0.000 0.511 189 D N 1.005 121.406 120.400 0.002 0.000 2.123 189 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 189 D C 2.105 178.365 176.300 -0.067 0.000 0.992 189 D CA 1.453 55.423 54.000 -0.049 0.000 0.833 189 D CB -0.199 40.584 40.800 -0.029 0.000 0.954 189 D HN 0.602 nan 8.370 nan 0.000 0.455 190 Q N 0.647 120.427 119.800 -0.034 0.000 2.124 190 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 190 Q C 2.021 177.992 176.000 -0.047 0.000 0.977 190 Q CA 1.005 56.786 55.803 -0.036 0.000 0.850 190 Q CB -0.192 28.536 28.738 -0.016 0.000 0.901 190 Q HN 0.453 nan 8.270 nan 0.000 0.429 191 E N -0.042 120.136 120.200 -0.037 0.000 2.107 191 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 191 E C 1.988 178.552 176.600 -0.060 0.000 0.982 191 E CA 0.673 57.054 56.400 -0.033 0.000 0.809 191 E CB -0.086 29.612 29.700 -0.002 0.000 0.756 191 E HN 0.243 nan 8.360 nan 0.000 0.459 192 R N 0.993 121.405 120.500 -0.146 0.000 2.083 192 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 192 R C 2.202 178.340 176.300 -0.270 0.000 1.137 192 R CA 1.502 57.358 56.100 -0.408 0.000 0.951 192 R CB -0.368 29.504 30.300 -0.714 0.000 0.851 192 R HN 0.020 nan 8.270 nan 0.000 0.434 193 V N 0.888 120.696 119.914 -0.177 0.000 2.255 193 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 193 V C 2.314 178.369 176.094 -0.065 0.000 1.051 193 V CA 2.455 64.695 62.300 -0.100 0.000 1.018 193 V CB -0.732 31.048 31.823 -0.072 0.000 0.641 193 V HN 0.536 nan 8.190 nan 0.000 0.445 194 T N 0.240 114.757 114.554 -0.062 0.000 2.699 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 194 T C 1.790 176.449 174.700 -0.068 0.000 1.036 194 T CA 2.004 64.071 62.100 -0.055 0.000 1.147 194 T CB -0.325 68.508 68.868 -0.058 0.000 0.862 194 T HN 0.362 nan 8.240 nan 0.000 0.446 195 I N 0.700 121.225 120.570 -0.075 0.000 2.202 195 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 195 I C 2.654 178.728 176.117 -0.071 0.000 1.091 195 I CA 1.376 62.600 61.300 -0.126 0.000 1.368 195 I CB -0.378 37.597 38.000 -0.041 0.000 1.058 195 I HN 0.306 nan 8.210 nan 0.000 0.410 196 E N 0.831 121.035 120.200 0.007 0.000 2.058 196 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 196 E C 1.919 178.509 176.600 -0.017 0.000 0.997 196 E CA 1.375 57.782 56.400 0.013 0.000 0.801 196 E CB -0.128 29.610 29.700 0.063 0.000 0.746 196 E HN 0.434 nan 8.360 nan 0.000 0.450 197 N N 0.434 119.120 118.700 -0.022 0.000 2.149 197 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 197 N C 1.558 177.031 175.510 -0.062 0.000 1.019 197 N CA 0.840 53.871 53.050 -0.031 0.000 0.857 197 N CB -0.456 38.015 38.487 -0.027 0.000 0.997 197 N HN 0.147 nan 8.380 nan 0.000 0.426 198 F N 0.502 120.293 119.950 -0.264 0.000 2.126 198 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 198 F C 1.737 177.275 175.800 -0.437 0.000 1.096 198 F CA 1.368 59.134 58.000 -0.391 0.000 1.255 198 F CB -0.243 38.409 39.000 -0.580 0.000 0.997 198 F HN -0.114 nan 8.300 nan 0.000 0.479 199 F N 0.550 120.377 119.950 -0.205 0.000 2.187 199 F HA -0.068 4.459 4.527 -0.000 0.000 0.295 199 F C 2.206 177.880 175.800 -0.210 0.000 1.091 199 F CA 0.997 58.805 58.000 -0.320 0.000 1.308 199 F CB -1.094 37.518 39.000 -0.647 0.000 1.030 199 F HN -0.068 nan 8.300 nan 0.000 0.487 200 N N 0.136 118.851 118.700 0.024 0.000 2.309 200 N HA 0.037 4.777 4.740 -0.000 0.000 0.182 200 N C 1.303 176.800 175.510 -0.022 0.000 1.018 200 N CA 1.138 54.212 53.050 0.040 0.000 0.876 200 N CB -0.634 37.876 38.487 0.038 0.000 0.972 200 N HN 0.307 nan 8.380 nan 0.000 0.434 201 G N 0.000 108.743 108.800 -0.095 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925