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 3ihh_1_A DATA FIRST_RESID 21 DATA SEQUENCE RHGELQYLRQ VEHILRCGFK KEDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV RIWDANGSRD FLDSLGFSAR DATA SEQUENCE QEGDLGPVYG FQWRHFGAEY KDMDSDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPKD LPLMALPPCH ALCQFYVVNG ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLQPG DFVHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLKILRKVE TIDDFKVEDF QIEGYNPHPT IKMEMAV 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.350 176.300 0.083 0.000 0.893 21 R CA 0.000 56.133 56.100 0.055 0.000 0.921 21 R CB 0.000 30.325 30.300 0.041 0.000 0.687 22 H N 0.921 119.983 119.070 -0.012 0.000 3.001 22 H HA 0.053 4.613 4.556 0.006 0.000 0.334 22 H C 1.421 176.752 175.328 0.006 0.000 1.034 22 H CA 1.264 57.282 56.048 -0.050 0.000 1.420 22 H CB 1.101 30.789 29.762 -0.124 0.000 1.405 22 H HN 0.792 nan 8.280 nan 0.000 0.593 23 G N 3.250 112.156 108.800 0.178 0.000 2.450 23 G HA2 -0.314 3.650 3.960 0.006 0.000 0.220 23 G HA3 -0.314 3.650 3.960 0.006 0.000 0.220 23 G C 1.322 176.572 174.900 0.584 0.000 1.130 23 G CA 0.801 46.157 45.100 0.426 0.000 0.760 23 G HN 0.825 nan 8.290 nan 0.000 0.557 24 E N -0.014 120.593 120.200 0.678 0.000 2.265 24 E HA -0.008 4.345 4.350 0.006 0.000 0.196 24 E C 2.344 179.159 176.600 0.359 0.000 0.996 24 E CA 0.146 56.863 56.400 0.528 0.000 0.832 24 E CB -0.199 29.587 29.700 0.145 0.000 0.756 24 E HN 0.465 nan 8.360 nan 0.000 0.491 25 L N 0.440 121.801 121.223 0.230 0.000 2.187 25 L HA -0.228 4.116 4.340 0.006 0.000 0.213 25 L C 2.465 179.421 176.870 0.143 0.000 1.100 25 L CA 1.208 56.129 54.840 0.135 0.000 0.765 25 L CB -0.382 41.727 42.059 0.083 0.000 0.904 25 L HN 0.280 nan 8.230 nan 0.000 0.437 26 Q N -1.172 118.732 119.800 0.174 0.000 2.119 26 Q HA -0.238 4.106 4.340 0.006 0.000 0.201 26 Q C 2.046 178.164 176.000 0.196 0.000 0.972 26 Q CA 1.753 57.614 55.803 0.098 0.000 0.847 26 Q CB -0.189 28.505 28.738 -0.073 0.000 0.903 26 Q HN 0.525 nan 8.270 nan 0.000 0.433 27 Y N 1.186 121.635 120.300 0.248 0.000 2.133 27 Y HA -0.194 4.359 4.550 0.006 0.000 0.287 27 Y C 1.838 177.832 175.900 0.156 0.000 1.134 27 Y CA 1.307 59.562 58.100 0.260 0.000 1.133 27 Y CB -0.190 38.464 38.460 0.324 0.000 0.987 27 Y HN -0.032 nan 8.280 nan 0.000 0.502 28 L N 0.106 121.371 121.223 0.069 0.000 2.042 28 L HA -0.261 4.082 4.340 0.006 0.000 0.210 28 L C 2.636 179.456 176.870 -0.083 0.000 1.076 28 L CA 1.706 56.506 54.840 -0.067 0.000 0.749 28 L CB -0.591 41.502 42.059 0.057 0.000 0.893 28 L HN 0.173 nan 8.230 nan 0.000 0.432 29 R N -0.430 120.058 120.500 -0.019 0.000 2.105 29 R HA -0.183 4.161 4.340 0.006 0.000 0.239 29 R C 2.405 178.694 176.300 -0.018 0.000 1.135 29 R CA 1.404 57.495 56.100 -0.014 0.000 0.967 29 R CB -0.172 30.126 30.300 -0.004 0.000 0.861 29 R HN 0.471 nan 8.270 nan 0.000 0.442 30 Q N -0.428 119.343 119.800 -0.049 0.000 2.079 30 Q HA -0.107 4.236 4.340 0.006 0.000 0.200 30 Q C 2.163 178.131 176.000 -0.052 0.000 0.974 30 Q CA 1.344 57.131 55.803 -0.026 0.000 0.840 30 Q CB 0.102 28.826 28.738 -0.022 0.000 0.898 30 Q HN 0.178 nan 8.270 nan 0.000 0.430 31 V N 1.290 121.088 119.914 -0.193 0.000 2.287 31 V HA -0.294 3.830 4.120 0.006 0.000 0.248 31 V C 2.210 178.257 176.094 -0.078 0.000 1.053 31 V CA 2.124 64.311 62.300 -0.189 0.000 1.027 31 V CB -0.554 31.077 31.823 -0.319 0.000 0.646 31 V HN 0.426 nan 8.190 nan 0.000 0.447 32 E N -0.661 119.505 120.200 -0.056 0.000 2.058 32 E HA -0.308 4.045 4.350 0.006 0.000 0.194 32 E C 2.309 178.916 176.600 0.011 0.000 0.997 32 E CA 1.683 58.072 56.400 -0.018 0.000 0.801 32 E CB -0.304 29.393 29.700 -0.005 0.000 0.746 32 E HN 0.755 nan 8.360 nan 0.000 0.450 33 H N 0.393 119.434 119.070 -0.050 0.000 2.319 33 H HA -0.152 4.407 4.556 0.006 0.000 0.297 33 H C 2.272 177.583 175.328 -0.028 0.000 1.097 33 H CA 1.923 57.950 56.048 -0.035 0.000 1.285 33 H CB -0.072 29.671 29.762 -0.031 0.000 1.368 33 H HN 0.236 nan 8.280 nan 0.000 0.495 34 I N 0.623 121.148 120.570 -0.075 0.000 2.226 34 I HA -0.297 3.876 4.170 0.006 0.000 0.245 34 I C 2.672 178.720 176.117 -0.116 0.000 1.100 34 I CA 0.759 61.995 61.300 -0.107 0.000 1.374 34 I CB -0.213 37.772 38.000 -0.025 0.000 1.057 34 I HN 0.233 nan 8.210 nan 0.000 0.413 35 L N 0.230 121.403 121.223 -0.083 0.000 2.083 35 L HA -0.206 4.138 4.340 0.006 0.000 0.209 35 L C 2.707 179.518 176.870 -0.099 0.000 1.083 35 L CA 1.385 56.183 54.840 -0.070 0.000 0.752 35 L CB -0.435 41.598 42.059 -0.044 0.000 0.899 35 L HN 0.242 nan 8.230 nan 0.000 0.433 36 R N -1.321 119.105 120.500 -0.124 0.000 2.140 36 R HA -0.011 4.333 4.340 0.006 0.000 0.213 36 R C 1.788 177.971 176.300 -0.195 0.000 1.059 36 R CA 1.117 57.139 56.100 -0.131 0.000 1.000 36 R CB 0.048 30.298 30.300 -0.084 0.000 0.910 36 R HN 0.301 nan 8.270 nan 0.000 0.455 37 C N -0.387 118.730 119.300 -0.306 0.000 3.580 37 C HA 0.473 4.937 4.460 0.006 0.000 0.337 37 C C 1.091 175.909 174.990 -0.287 0.000 1.412 37 C CA -0.396 58.414 59.018 -0.347 0.000 1.797 37 C CB 0.284 27.704 27.740 -0.534 0.000 2.470 37 C HN 0.569 nan 8.230 nan 0.000 0.691 38 G N 0.092 108.754 108.800 -0.231 0.000 2.569 38 G HA2 0.473 4.436 3.960 0.006 0.000 0.249 38 G HA3 0.473 4.436 3.960 0.006 0.000 0.249 38 G C -0.884 173.960 174.900 -0.092 0.000 1.216 38 G CA 0.143 45.204 45.100 -0.065 0.000 0.845 38 G HN 0.214 nan 8.290 nan 0.000 0.568 39 F N -0.185 119.742 119.950 -0.038 0.000 2.422 39 F HA 0.395 4.925 4.527 0.006 0.000 0.333 39 F C 0.738 176.522 175.800 -0.025 0.000 1.095 39 F CA -0.729 57.254 58.000 -0.028 0.000 1.038 39 F CB 2.037 41.025 39.000 -0.020 0.000 1.156 39 F HN 0.369 nan 8.300 nan 0.000 0.483 40 K N 3.343 123.826 120.400 0.138 0.000 2.489 40 K HA 0.115 4.439 4.320 0.006 0.000 0.278 40 K C -0.957 175.703 176.600 0.100 0.000 1.000 40 K CA 0.223 56.562 56.287 0.088 0.000 1.012 40 K CB 0.368 32.903 32.500 0.058 0.000 0.903 40 K HN 0.656 nan 8.250 nan 0.000 0.485 41 K N 3.522 123.950 120.400 0.047 0.000 2.565 41 K HA 0.160 4.484 4.320 0.006 0.000 0.249 41 K C -0.964 175.632 176.600 -0.006 0.000 0.958 41 K CA -0.642 55.653 56.287 0.014 0.000 0.806 41 K CB 0.947 33.444 32.500 -0.005 0.000 1.194 41 K HN 0.634 nan 8.250 nan 0.000 0.434 42 E N 2.491 122.689 120.200 -0.003 0.000 2.422 42 E HA -0.006 4.348 4.350 0.006 0.000 0.260 42 E C -0.431 176.160 176.600 -0.016 0.000 1.108 42 E CA 0.570 56.970 56.400 -0.001 0.000 0.943 42 E CB 0.844 30.544 29.700 0.001 0.000 0.961 42 E HN 0.765 nan 8.360 nan 0.000 0.443 43 D N -0.094 120.309 120.400 0.005 0.000 2.579 43 D HA 0.116 4.760 4.640 0.006 0.000 0.257 43 D C 0.744 177.060 176.300 0.027 0.000 1.176 43 D CA -0.720 53.281 54.000 0.001 0.000 0.914 43 D CB 1.159 41.955 40.800 -0.006 0.000 1.431 43 D HN 0.347 nan 8.370 nan 0.000 0.454 44 R N -0.291 120.226 120.500 0.029 0.000 2.140 44 R HA -0.204 4.139 4.340 0.006 0.000 0.250 44 R C 1.862 178.185 176.300 0.039 0.000 1.150 44 R CA 2.833 58.955 56.100 0.038 0.000 0.966 44 R CB -0.771 29.560 30.300 0.050 0.000 0.869 44 R HN 0.677 nan 8.270 nan 0.000 0.445 45 T N -3.380 111.204 114.554 0.050 0.000 3.072 45 T HA 0.107 4.461 4.350 0.006 0.000 0.266 45 T C 1.405 176.104 174.700 -0.001 0.000 1.127 45 T CA 0.834 62.940 62.100 0.010 0.000 1.107 45 T CB 0.037 68.878 68.868 -0.045 0.000 0.910 45 T HN 0.534 nan 8.240 nan 0.000 0.513 46 G N 0.445 109.258 108.800 0.022 0.000 2.168 46 G HA2 -0.329 3.635 3.960 0.006 0.000 0.263 46 G HA3 -0.329 3.635 3.960 0.006 0.000 0.263 46 G C 0.892 175.801 174.900 0.016 0.000 0.977 46 G CA 0.798 45.907 45.100 0.015 0.000 0.659 46 G HN 0.571 nan 8.290 nan 0.000 0.533 47 T N 0.052 114.622 114.554 0.026 0.000 2.896 47 T HA 0.417 4.771 4.350 0.006 0.000 0.263 47 T C 1.644 176.401 174.700 0.095 0.000 1.050 47 T CA 1.738 63.854 62.100 0.027 0.000 1.140 47 T CB -0.147 68.679 68.868 -0.070 0.000 0.877 47 T HN 2.200 nan 8.240 nan 0.000 0.457 48 G N 1.413 110.294 108.800 0.135 0.000 2.719 48 G HA2 0.128 4.092 3.960 0.006 0.000 0.686 48 G HA3 0.128 4.092 3.960 0.006 0.000 0.686 48 G C -0.239 174.731 174.900 0.116 0.000 1.201 48 G CA -0.555 44.601 45.100 0.093 0.000 0.768 48 G HN 0.790 nan 8.290 nan 0.000 0.629 49 T N -1.210 113.355 114.554 0.018 0.000 2.841 49 T HA 0.795 5.149 4.350 0.006 0.000 0.296 49 T C -0.215 174.482 174.700 -0.006 0.000 1.166 49 T CA -1.023 61.050 62.100 -0.045 0.000 1.007 49 T CB 1.946 70.693 68.868 -0.202 0.000 1.253 49 T HN 1.079 nan 8.240 nan 0.000 0.511 50 L N 1.676 122.901 121.223 0.003 0.000 2.317 50 L HA 0.767 5.111 4.340 0.006 0.000 0.281 50 L C 0.106 177.005 176.870 0.048 0.000 1.024 50 L CA -0.776 54.077 54.840 0.022 0.000 0.810 50 L CB 1.780 43.839 42.059 0.000 0.000 1.240 50 L HN 0.883 nan 8.230 nan 0.000 0.427 51 S N 2.169 117.919 115.700 0.082 0.000 2.546 51 S HA 0.825 5.299 4.470 0.006 0.000 0.274 51 S C -1.275 173.412 174.600 0.145 0.000 1.121 51 S CA -0.472 57.797 58.200 0.115 0.000 0.887 51 S CB 2.058 65.312 63.200 0.091 0.000 1.094 51 S HN 0.263 nan 8.310 nan 0.000 0.474 52 V N 3.729 123.737 119.914 0.157 0.000 2.841 52 V HA 0.597 4.721 4.120 0.006 0.000 0.310 52 V C -1.322 174.913 176.094 0.234 0.000 1.090 52 V CA -0.767 61.645 62.300 0.188 0.000 0.930 52 V CB 1.921 33.849 31.823 0.174 0.000 1.014 52 V HN 0.866 nan 8.190 nan 0.000 0.425 53 F N 3.376 123.358 119.950 0.055 0.000 2.404 53 F HA 0.777 5.308 4.527 0.006 0.000 0.354 53 F C 0.503 176.318 175.800 0.025 0.000 1.122 53 F CA -0.026 57.992 58.000 0.030 0.000 1.080 53 F CB 1.083 40.092 39.000 0.014 0.000 1.131 53 F HN 0.839 nan 8.300 nan 0.000 0.471 54 G N 7.385 115.872 108.800 -0.522 0.000 3.251 54 G HA2 0.005 3.969 3.960 0.006 0.000 0.680 54 G HA3 0.005 3.969 3.960 0.006 0.000 0.680 54 G C -1.260 173.497 174.900 -0.238 0.000 1.129 54 G CA -0.387 44.420 45.100 -0.489 0.000 0.994 54 G HN 0.716 nan 8.290 nan 0.000 0.450 55 M N 1.043 120.497 119.600 -0.244 0.000 2.683 55 M HA 0.735 5.219 4.480 0.006 0.000 0.274 55 M C -0.462 175.706 176.300 -0.221 0.000 1.272 55 M CA -0.945 54.245 55.300 -0.184 0.000 0.833 55 M CB 2.821 35.348 32.600 -0.123 0.000 1.708 55 M HN 0.576 nan 8.290 nan 0.000 0.463 56 Q N 0.592 120.283 119.800 -0.181 0.000 2.320 56 Q HA 0.807 5.151 4.340 0.006 0.000 0.272 56 Q C -2.297 173.611 176.000 -0.154 0.000 1.023 56 Q CA -0.481 55.207 55.803 -0.192 0.000 0.855 56 Q CB 3.081 31.711 28.738 -0.181 0.000 1.367 56 Q HN 0.906 nan 8.270 nan 0.000 0.406 57 A N 2.996 125.725 122.820 -0.151 0.000 2.515 57 A HA 0.851 5.175 4.320 0.006 0.000 0.296 57 A C -1.659 175.715 177.584 -0.350 0.000 1.094 57 A CA -0.702 51.200 52.037 -0.226 0.000 0.718 57 A CB 2.079 20.991 19.000 -0.146 0.000 1.307 57 A HN 0.683 nan 8.150 nan 0.000 0.408 58 R N 0.972 121.187 120.500 -0.476 0.000 2.476 58 R HA 0.566 4.909 4.340 0.006 0.000 0.305 58 R C -2.162 173.864 176.300 -0.457 0.000 0.965 58 R CA -0.330 55.551 56.100 -0.365 0.000 0.867 58 R CB 0.973 31.146 30.300 -0.211 0.000 1.176 58 R HN 0.700 nan 8.270 nan 0.000 0.447 59 Y N 2.025 122.344 120.300 0.031 0.000 2.388 59 Y HA 0.220 4.774 4.550 0.007 0.000 0.328 59 Y C 0.532 176.481 175.900 0.081 0.000 0.963 59 Y CA -0.431 57.727 58.100 0.096 0.000 1.240 59 Y CB 2.052 40.587 38.460 0.126 0.000 1.118 59 Y HN 0.508 nan 8.280 nan 0.000 0.484 60 S N 3.650 119.457 115.700 0.179 0.000 2.546 60 S HA 0.101 4.575 4.470 0.006 0.000 0.290 60 S C 0.677 175.362 174.600 0.141 0.000 1.290 60 S CA -0.057 58.226 58.200 0.138 0.000 1.069 60 S CB 0.249 63.514 63.200 0.109 0.000 0.846 60 S HN 0.768 nan 8.310 nan 0.000 0.495 61 L N 4.802 126.103 121.223 0.129 0.000 2.769 61 L HA 0.274 4.617 4.340 0.006 0.000 0.240 61 L C 0.683 177.643 176.870 0.150 0.000 1.163 61 L CA -0.073 54.860 54.840 0.155 0.000 0.962 61 L CB -0.038 42.102 42.059 0.134 0.000 1.258 61 L HN 0.498 nan 8.230 nan 0.000 0.513 62 R N 1.451 122.020 120.500 0.115 0.000 2.272 62 R HA 0.111 4.455 4.340 0.006 0.000 0.334 62 R C -0.357 176.016 176.300 0.122 0.000 1.117 62 R CA -0.294 55.863 56.100 0.095 0.000 0.966 62 R CB 0.172 30.514 30.300 0.069 0.000 1.049 62 R HN 0.092 nan 8.270 nan 0.000 0.477 63 D N 1.384 121.872 120.400 0.146 0.000 3.012 63 D HA -0.194 4.450 4.640 0.006 0.000 0.222 63 D C -0.144 176.254 176.300 0.164 0.000 1.167 63 D CA 1.884 55.972 54.000 0.147 0.000 0.854 63 D CB -0.624 40.235 40.800 0.098 0.000 1.107 63 D HN 0.847 nan 8.370 nan 0.000 0.421 64 E N -1.297 119.031 120.200 0.213 0.000 2.429 64 E HA 0.587 4.941 4.350 0.006 0.000 0.280 64 E C -1.334 175.381 176.600 0.191 0.000 1.068 64 E CA -1.052 55.464 56.400 0.193 0.000 0.837 64 E CB 1.399 31.219 29.700 0.200 0.000 1.357 64 E HN -0.054 nan 8.360 nan 0.000 0.455 65 F N 1.800 121.665 119.950 -0.140 0.000 2.539 65 F HA 0.451 4.982 4.527 0.006 0.000 0.318 65 F C -2.517 172.863 175.800 -0.701 0.000 1.135 65 F CA -2.413 55.369 58.000 -0.363 0.000 0.915 65 F CB 2.563 41.239 39.000 -0.539 0.000 1.176 65 F HN 0.194 nan 8.300 nan 0.000 0.440 66 P HA 0.141 nan 4.420 nan 0.000 0.225 66 P C -0.887 175.713 177.300 -1.167 0.000 1.830 66 P CA -0.071 61.872 63.100 -1.929 0.000 1.051 66 P CB 0.516 31.494 31.700 -1.203 0.000 1.929 67 L N 3.461 124.284 121.223 -0.666 0.000 2.261 67 L HA 0.240 4.584 4.340 0.006 0.000 0.289 67 L C 0.152 177.104 176.870 0.137 0.000 1.059 67 L CA -0.647 54.035 54.840 -0.263 0.000 0.816 67 L CB 0.251 42.036 42.059 -0.457 0.000 1.191 67 L HN 0.118 nan 8.230 nan 0.000 0.431 68 L N 4.035 125.352 121.223 0.156 0.000 2.485 68 L HA 0.132 4.476 4.340 0.006 0.000 0.275 68 L C 1.376 178.503 176.870 0.428 0.000 1.207 68 L CA 0.360 55.404 54.840 0.340 0.000 0.855 68 L CB 0.457 42.536 42.059 0.033 0.000 1.114 68 L HN 0.787 nan 8.230 nan 0.000 0.485 69 T N -4.662 110.108 114.554 0.361 0.000 3.001 69 T HA -0.047 4.306 4.350 0.006 0.000 0.251 69 T C 1.454 176.294 174.700 0.233 0.000 1.040 69 T CA 0.414 62.666 62.100 0.252 0.000 0.985 69 T CB -0.067 68.903 68.868 0.170 0.000 1.011 69 T HN 0.745 nan 8.240 nan 0.000 0.509 70 T N -0.894 113.782 114.554 0.204 0.000 3.085 70 T HA 0.224 4.578 4.350 0.006 0.000 0.263 70 T C 0.489 175.264 174.700 0.124 0.000 1.127 70 T CA 0.189 62.384 62.100 0.158 0.000 1.103 70 T CB -0.096 68.810 68.868 0.063 0.000 0.921 70 T HN 0.476 nan 8.240 nan 0.000 0.510 71 K N 0.646 121.128 120.400 0.136 0.000 2.543 71 K HA 0.375 4.698 4.320 0.006 0.000 0.255 71 K C -1.032 175.655 176.600 0.146 0.000 0.934 71 K CA -0.879 55.477 56.287 0.115 0.000 0.810 71 K CB 2.157 34.714 32.500 0.094 0.000 1.315 71 K HN 0.086 nan 8.250 nan 0.000 0.433 72 R N 2.858 123.437 120.500 0.132 0.000 2.538 72 R HA 0.101 4.444 4.340 0.006 0.000 0.282 72 R C -0.854 175.601 176.300 0.259 0.000 1.009 72 R CA -0.073 56.152 56.100 0.208 0.000 1.063 72 R CB 0.389 30.776 30.300 0.144 0.000 0.945 72 R HN 0.268 nan 8.270 nan 0.000 0.414 73 V N 6.122 126.250 119.914 0.356 0.000 2.539 73 V HA 0.135 4.259 4.120 0.006 0.000 0.292 73 V C 0.120 176.431 176.094 0.361 0.000 1.045 73 V CA -0.602 61.874 62.300 0.292 0.000 0.945 73 V CB 1.209 33.133 31.823 0.169 0.000 0.993 73 V HN 0.661 nan 8.190 nan 0.000 0.464 74 F N 5.230 125.302 119.950 0.202 0.000 2.651 74 F HA 0.093 4.624 4.527 0.007 0.000 0.367 74 F C 1.087 176.924 175.800 0.060 0.000 1.225 74 F CA -0.832 57.276 58.000 0.179 0.000 1.310 74 F CB -0.420 38.727 39.000 0.245 0.000 1.724 74 F HN 0.800 nan 8.300 nan 0.000 0.662 75 W N 3.998 125.188 121.300 -0.183 0.000 2.325 75 W HA -0.280 4.384 4.660 0.007 0.000 0.299 75 W C 1.826 178.026 176.519 -0.533 0.000 1.215 75 W CA 1.803 58.912 57.345 -0.393 0.000 1.244 75 W CB -0.055 29.208 29.460 -0.329 0.000 1.140 75 W HN 0.445 nan 8.180 nan 0.000 0.523 76 K N 0.314 120.326 120.400 -0.646 0.000 2.063 76 K HA -0.161 4.163 4.320 0.006 0.000 0.208 76 K C 2.252 178.246 176.600 -1.011 0.000 1.048 76 K CA 2.066 57.889 56.287 -0.772 0.000 0.928 76 K CB -0.836 31.389 32.500 -0.459 0.000 0.713 76 K HN 0.186 nan 8.250 nan 0.000 0.442 77 G N 0.564 108.436 108.800 -1.547 0.000 2.404 77 G HA2 -0.200 3.764 3.960 0.006 0.000 0.215 77 G HA3 -0.200 3.764 3.960 0.006 0.000 0.215 77 G C 1.515 176.094 174.900 -0.536 0.000 1.174 77 G CA 0.880 45.457 45.100 -0.872 0.000 0.780 77 G HN 0.194 nan 8.290 nan 0.000 0.537 78 V N 0.871 120.210 119.914 -0.958 0.000 2.252 78 V HA -0.197 3.926 4.120 0.006 0.000 0.249 78 V C 2.697 178.209 176.094 -0.970 0.000 1.056 78 V CA 1.952 63.535 62.300 -1.195 0.000 1.022 78 V CB -0.602 30.452 31.823 -1.281 0.000 0.641 78 V HN 0.364 nan 8.190 nan 0.000 0.445 79 L N -0.093 120.386 121.223 -1.241 0.000 2.044 79 L HA -0.062 4.282 4.340 0.006 0.000 0.205 79 L C 2.467 178.942 176.870 -0.657 0.000 1.075 79 L CA 1.868 56.042 54.840 -1.110 0.000 0.747 79 L CB -0.920 40.328 42.059 -1.350 0.000 0.903 79 L HN 0.270 nan 8.230 nan 0.000 0.435 80 E N -0.116 119.753 120.200 -0.551 0.000 2.110 80 E HA -0.268 4.086 4.350 0.006 0.000 0.193 80 E C 2.035 178.443 176.600 -0.320 0.000 0.988 80 E CA 1.300 57.489 56.400 -0.351 0.000 0.804 80 E CB -0.147 29.364 29.700 -0.316 0.000 0.745 80 E HN 0.681 nan 8.360 nan 0.000 0.458 81 E N 0.538 120.504 120.200 -0.389 0.000 2.051 81 E HA -0.190 4.164 4.350 0.006 0.000 0.192 81 E C 2.171 178.412 176.600 -0.599 0.000 0.991 81 E CA 0.690 56.817 56.400 -0.454 0.000 0.799 81 E CB -0.017 29.479 29.700 -0.341 0.000 0.748 81 E HN 0.066 nan 8.360 nan 0.000 0.449 82 L N 0.904 121.841 121.223 -0.477 0.000 2.093 82 L HA -0.112 4.232 4.340 0.006 0.000 0.208 82 L C 2.165 178.981 176.870 -0.090 0.000 1.085 82 L CA 1.339 56.018 54.840 -0.267 0.000 0.755 82 L CB -0.279 41.630 42.059 -0.249 0.000 0.904 82 L HN 0.206 nan 8.230 nan 0.000 0.435 83 L N -2.277 118.874 121.223 -0.121 0.000 2.141 83 L HA -0.208 4.136 4.340 0.006 0.000 0.209 83 L C 2.278 179.212 176.870 0.106 0.000 1.094 83 L CA 1.238 56.085 54.840 0.011 0.000 0.763 83 L CB -0.587 41.463 42.059 -0.016 0.000 0.908 83 L HN 0.514 nan 8.230 nan 0.000 0.437 84 W N 0.485 121.681 121.300 -0.173 0.000 2.378 84 W HA -0.199 4.465 4.660 0.006 0.000 0.313 84 W C 2.281 178.787 176.519 -0.023 0.000 1.197 84 W CA 1.086 58.347 57.345 -0.139 0.000 1.304 84 W CB -0.318 28.991 29.460 -0.252 0.000 1.148 84 W HN -0.035 nan 8.180 nan 0.000 0.494 85 F N 1.023 120.871 119.950 -0.171 0.000 2.063 85 F HA -0.312 4.219 4.527 0.006 0.000 0.298 85 F C 2.332 178.019 175.800 -0.189 0.000 1.105 85 F CA 1.774 59.507 58.000 -0.445 0.000 1.215 85 F CB -1.694 36.937 39.000 -0.614 0.000 0.972 85 F HN -0.073 nan 8.300 nan 0.000 0.483 86 I N 0.245 120.958 120.570 0.237 0.000 2.286 86 I HA -0.287 3.887 4.170 0.006 0.000 0.248 86 I C 2.309 178.523 176.117 0.161 0.000 1.115 86 I CA 1.617 63.079 61.300 0.270 0.000 1.392 86 I CB -0.528 37.629 38.000 0.262 0.000 1.065 86 I HN 0.156 nan 8.210 nan 0.000 0.418 87 K N 1.373 121.835 120.400 0.104 0.000 2.525 87 K HA 0.096 4.419 4.320 0.006 0.000 0.192 87 K C 1.247 177.877 176.600 0.050 0.000 1.029 87 K CA 0.873 57.208 56.287 0.080 0.000 1.029 87 K CB -0.028 32.522 32.500 0.083 0.000 0.814 87 K HN 0.310 nan 8.250 nan 0.000 0.503 88 G N 1.141 109.940 108.800 -0.001 0.000 2.143 88 G HA2 -0.309 3.655 3.960 0.006 0.000 0.248 88 G HA3 -0.309 3.655 3.960 0.006 0.000 0.248 88 G C -0.028 174.816 174.900 -0.092 0.000 0.991 88 G CA 0.405 45.505 45.100 0.001 0.000 0.689 88 G HN 0.487 nan 8.290 nan 0.000 0.522 89 S N -0.187 115.314 115.700 -0.332 0.000 2.564 89 S HA 0.561 5.035 4.470 0.006 0.000 0.278 89 S C 1.451 175.654 174.600 -0.662 0.000 1.333 89 S CA 1.108 59.062 58.200 -0.411 0.000 1.048 89 S CB 0.803 63.720 63.200 -0.471 0.000 0.900 89 S HN 1.229 nan 8.310 nan 0.000 0.505 90 T N 0.993 115.381 114.554 -0.277 0.000 3.200 90 T HA 0.273 4.626 4.350 0.006 0.000 0.284 90 T C -0.132 174.594 174.700 0.044 0.000 1.009 90 T CA -0.632 61.332 62.100 -0.227 0.000 0.907 90 T CB -0.371 68.445 68.868 -0.086 0.000 1.120 90 T HN 0.448 nan 8.240 nan 0.000 0.534 91 N N 1.359 120.168 118.700 0.183 0.000 2.485 91 N HA 0.575 5.319 4.740 0.006 0.000 0.243 91 N C 1.258 177.024 175.510 0.427 0.000 0.987 91 N CA -0.101 53.115 53.050 0.277 0.000 0.940 91 N CB 1.376 39.983 38.487 0.200 0.000 1.122 91 N HN 0.229 nan 8.380 nan 0.000 0.509 92 A N 4.633 127.643 122.820 0.318 0.000 1.948 92 A HA -0.195 4.128 4.320 0.006 0.000 0.220 92 A C 1.913 179.525 177.584 0.045 0.000 1.177 92 A CA 1.461 53.607 52.037 0.182 0.000 0.636 92 A CB -0.307 18.810 19.000 0.195 0.000 0.815 92 A HN 0.775 nan 8.150 nan 0.000 0.449 93 K N -0.784 119.671 120.400 0.091 0.000 2.103 93 K HA -0.204 4.119 4.320 0.006 0.000 0.207 93 K C 1.987 178.601 176.600 0.024 0.000 1.048 93 K CA 1.553 57.869 56.287 0.048 0.000 0.930 93 K CB -0.096 32.443 32.500 0.063 0.000 0.716 93 K HN 0.564 nan 8.250 nan 0.000 0.444 94 E N 1.104 121.356 120.200 0.086 0.000 2.268 94 E HA -0.141 4.213 4.350 0.006 0.000 0.195 94 E C 1.635 178.189 176.600 -0.076 0.000 0.995 94 E CA 0.567 57.025 56.400 0.096 0.000 0.836 94 E CB 0.045 29.907 29.700 0.271 0.000 0.763 94 E HN 0.141 nan 8.360 nan 0.000 0.491 95 L N -0.613 120.392 121.223 -0.364 0.000 2.168 95 L HA 0.162 4.506 4.340 0.006 0.000 0.203 95 L C 2.261 178.958 176.870 -0.289 0.000 1.078 95 L CA 1.415 55.892 54.840 -0.605 0.000 0.780 95 L CB -0.817 40.422 42.059 -1.367 0.000 0.939 95 L HN 0.105 nan 8.230 nan 0.000 0.451 96 S N -0.803 114.784 115.700 -0.189 0.000 2.400 96 S HA -0.186 4.288 4.470 0.006 0.000 0.232 96 S C 2.122 176.687 174.600 -0.058 0.000 1.025 96 S CA 1.552 59.696 58.200 -0.092 0.000 0.993 96 S CB -0.429 62.744 63.200 -0.045 0.000 0.808 96 S HN 0.760 nan 8.310 nan 0.000 0.478 97 S N -0.467 115.201 115.700 -0.053 0.000 2.515 97 S HA 0.139 4.613 4.470 0.006 0.000 0.231 97 S C 1.406 175.987 174.600 -0.031 0.000 0.987 97 S CA 0.470 58.654 58.200 -0.026 0.000 0.936 97 S CB -0.214 62.981 63.200 -0.009 0.000 0.766 97 S HN 0.378 nan 8.310 nan 0.000 0.528 98 K N 0.778 121.143 120.400 -0.059 0.000 2.404 98 K HA 0.370 4.693 4.320 0.006 0.000 0.194 98 K C 1.080 177.655 176.600 -0.041 0.000 1.023 98 K CA 0.509 56.761 56.287 -0.058 0.000 1.094 98 K CB 0.072 32.516 32.500 -0.094 0.000 0.841 98 K HN 0.486 nan 8.250 nan 0.000 0.523 99 G N 0.206 108.992 108.800 -0.024 0.000 2.132 99 G HA2 -0.199 3.764 3.960 0.006 0.000 0.228 99 G HA3 -0.199 3.764 3.960 0.006 0.000 0.228 99 G C -0.344 174.593 174.900 0.062 0.000 1.000 99 G CA 0.014 45.125 45.100 0.017 0.000 0.693 99 G HN 0.097 nan 8.290 nan 0.000 0.515 100 V N 0.423 120.342 119.914 0.008 0.000 2.349 100 V HA 0.458 4.582 4.120 0.006 0.000 0.284 100 V C 0.991 177.078 176.094 -0.012 0.000 1.014 100 V CA -0.642 61.691 62.300 0.056 0.000 0.826 100 V CB 1.328 33.118 31.823 -0.054 0.000 1.009 100 V HN 0.369 nan 8.190 nan 0.000 0.431 101 R N 3.770 124.282 120.500 0.021 0.000 2.427 101 R HA 0.266 4.610 4.340 0.006 0.000 0.262 101 R C 1.747 178.025 176.300 -0.036 0.000 0.943 101 R CA 0.008 56.096 56.100 -0.021 0.000 1.081 101 R CB 0.151 30.433 30.300 -0.029 0.000 1.166 101 R HN 0.868 nan 8.270 nan 0.000 0.534 102 I N -2.767 117.784 120.570 -0.032 0.000 2.493 102 I HA -0.086 4.088 4.170 0.006 0.000 0.254 102 I C 0.758 176.745 176.117 -0.218 0.000 1.160 102 I CA 1.274 62.495 61.300 -0.131 0.000 1.445 102 I CB -0.130 37.772 38.000 -0.165 0.000 1.086 102 I HN 0.127 nan 8.210 nan 0.000 0.433 103 W N 1.763 122.975 121.300 -0.146 0.000 3.278 103 W HA 0.150 4.812 4.660 0.005 0.000 0.308 103 W C 1.764 178.241 176.519 -0.071 0.000 1.253 103 W CA -0.197 57.098 57.345 -0.084 0.000 1.759 103 W CB -0.149 29.275 29.460 -0.060 0.000 1.093 103 W HN 0.083 nan 8.180 nan 0.000 0.648 104 D N 0.708 121.153 120.400 0.074 0.000 2.104 104 D HA -0.207 4.437 4.640 0.006 0.000 0.194 104 D C 2.276 178.583 176.300 0.011 0.000 0.994 104 D CA 2.089 56.115 54.000 0.042 0.000 0.830 104 D CB -0.858 39.945 40.800 0.005 0.000 0.959 104 D HN 0.104 nan 8.370 nan 0.000 0.452 105 A N 0.721 123.499 122.820 -0.071 0.000 1.933 105 A HA -0.210 4.113 4.320 0.006 0.000 0.218 105 A C 1.903 179.339 177.584 -0.246 0.000 1.175 105 A CA 1.725 53.678 52.037 -0.139 0.000 0.628 105 A CB -0.891 17.986 19.000 -0.206 0.000 0.814 105 A HN 0.282 nan 8.150 nan 0.000 0.444 106 N N -0.323 118.226 118.700 -0.252 0.000 2.289 106 N HA -0.008 4.736 4.740 0.006 0.000 0.184 106 N C 1.380 177.011 175.510 0.202 0.000 1.016 106 N CA 1.023 53.913 53.050 -0.266 0.000 0.872 106 N CB -0.139 38.345 38.487 -0.005 0.000 0.973 106 N HN 0.468 nan 8.380 nan 0.000 0.433 107 G N -0.168 108.752 108.800 0.200 0.000 3.277 107 G HA2 0.054 4.017 3.960 0.006 0.000 0.243 107 G HA3 0.054 4.017 3.960 0.006 0.000 0.243 107 G C 0.108 175.129 174.900 0.202 0.000 1.107 107 G CA -0.341 44.901 45.100 0.237 0.000 0.771 107 G HN 0.299 nan 8.290 nan 0.000 0.544 108 S N -0.330 115.489 115.700 0.200 0.000 2.603 108 S HA 0.357 4.830 4.470 0.006 0.000 0.268 108 S C 1.578 176.288 174.600 0.183 0.000 1.317 108 S CA -0.506 57.791 58.200 0.162 0.000 1.012 108 S CB 2.242 65.521 63.200 0.131 0.000 0.926 108 S HN 0.038 nan 8.310 nan 0.000 0.539 109 R N 1.275 121.852 120.500 0.128 0.000 2.097 109 R HA -0.131 4.213 4.340 0.006 0.000 0.236 109 R C 1.403 177.771 176.300 0.115 0.000 1.135 109 R CA 2.213 58.378 56.100 0.109 0.000 0.934 109 R CB -1.558 28.788 30.300 0.076 0.000 0.846 109 R HN 0.856 nan 8.270 nan 0.000 0.431 110 D N -0.773 119.695 120.400 0.113 0.000 2.117 110 D HA -0.161 4.483 4.640 0.006 0.000 0.197 110 D C 1.769 178.144 176.300 0.124 0.000 0.987 110 D CA 1.040 55.099 54.000 0.098 0.000 0.829 110 D CB -0.341 40.514 40.800 0.090 0.000 0.961 110 D HN 0.199 nan 8.370 nan 0.000 0.460 111 F N 1.223 121.201 119.950 0.047 0.000 2.128 111 F HA -0.058 4.469 4.527 0.000 0.000 0.295 111 F C 2.222 178.070 175.800 0.080 0.000 1.100 111 F CA 0.901 58.933 58.000 0.054 0.000 1.260 111 F CB -0.292 38.746 39.000 0.064 0.000 1.009 111 F HN -0.138 nan 8.300 nan 0.000 0.476 112 L N 0.021 121.366 121.223 0.204 0.000 2.043 112 L HA -0.285 4.059 4.340 0.006 0.000 0.212 112 L C 2.125 179.017 176.870 0.036 0.000 1.075 112 L CA 1.668 56.618 54.840 0.184 0.000 0.752 112 L CB -0.935 41.278 42.059 0.257 0.000 0.891 112 L HN 0.135 nan 8.230 nan 0.000 0.432 113 D N -0.379 120.028 120.400 0.011 0.000 2.144 113 D HA -0.162 4.482 4.640 0.006 0.000 0.199 113 D C 2.367 178.581 176.300 -0.144 0.000 0.984 113 D CA 1.675 55.650 54.000 -0.042 0.000 0.834 113 D CB -0.195 40.599 40.800 -0.010 0.000 0.955 113 D HN 0.354 nan 8.370 nan 0.000 0.465 114 S N -0.009 115.576 115.700 -0.191 0.000 2.440 114 S HA -0.109 4.364 4.470 0.006 0.000 0.238 114 S C 1.805 176.197 174.600 -0.347 0.000 1.010 114 S CA 0.640 58.691 58.200 -0.248 0.000 0.972 114 S CB -0.392 62.645 63.200 -0.272 0.000 0.774 114 S HN 0.283 nan 8.310 nan 0.000 0.501 115 L N 0.486 121.424 121.223 -0.474 0.000 2.640 115 L HA 0.387 4.731 4.340 0.006 0.000 0.230 115 L C 1.646 178.011 176.870 -0.841 0.000 1.123 115 L CA 0.239 54.677 54.840 -0.670 0.000 0.900 115 L CB -0.278 41.295 42.059 -0.811 0.000 1.146 115 L HN 0.560 nan 8.230 nan 0.000 0.484 116 G N 0.067 108.554 108.800 -0.522 0.000 2.137 116 G HA2 -0.296 3.668 3.960 0.006 0.000 0.237 116 G HA3 -0.296 3.668 3.960 0.006 0.000 0.237 116 G C -0.001 174.751 174.900 -0.247 0.000 1.002 116 G CA -0.314 44.568 45.100 -0.363 0.000 0.702 116 G HN 0.217 nan 8.290 nan 0.000 0.515 117 F N 2.020 121.942 119.950 -0.046 0.000 2.883 117 F HA 0.383 4.913 4.527 0.005 0.000 0.312 117 F C 1.773 177.570 175.800 -0.004 0.000 1.246 117 F CA -0.686 57.302 58.000 -0.019 0.000 1.238 117 F CB 0.281 39.275 39.000 -0.010 0.000 1.195 117 F HN 0.210 nan 8.300 nan 0.000 0.526 118 S N -0.781 114.993 115.700 0.124 0.000 2.489 118 S HA 0.000 4.474 4.470 0.006 0.000 0.228 118 S C 2.087 176.734 174.600 0.078 0.000 0.995 118 S CA 0.599 58.846 58.200 0.078 0.000 0.934 118 S CB -0.130 63.091 63.200 0.035 0.000 0.771 118 S HN 0.334 nan 8.310 nan 0.000 0.522 119 A N 1.139 124.015 122.820 0.093 0.000 2.119 119 A HA 0.268 4.592 4.320 0.006 0.000 0.216 119 A C 1.312 178.933 177.584 0.061 0.000 1.152 119 A CA 0.106 52.183 52.037 0.067 0.000 0.708 119 A CB -0.208 18.829 19.000 0.062 0.000 0.805 119 A HN 0.453 nan 8.150 nan 0.000 0.460 120 R N 0.864 121.414 120.500 0.084 0.000 2.459 120 R HA 0.285 4.629 4.340 0.006 0.000 0.281 120 R C -0.147 176.191 176.300 0.064 0.000 1.050 120 R CA -0.356 55.781 56.100 0.061 0.000 1.055 120 R CB 0.486 30.821 30.300 0.058 0.000 1.045 120 R HN 0.389 nan 8.270 nan 0.000 0.495 121 Q N 1.764 121.594 119.800 0.050 0.000 2.373 121 Q HA -0.029 4.315 4.340 0.006 0.000 0.255 121 Q C -0.360 175.684 176.000 0.075 0.000 0.980 121 Q CA 0.122 55.957 55.803 0.054 0.000 0.882 121 Q CB 0.766 29.529 28.738 0.041 0.000 1.249 121 Q HN 0.547 nan 8.270 nan 0.000 0.438 122 E N -0.303 119.943 120.200 0.077 0.000 2.568 122 E HA 0.005 4.359 4.350 0.006 0.000 0.262 122 E C 0.737 177.396 176.600 0.097 0.000 0.961 122 E CA 1.299 57.753 56.400 0.091 0.000 0.945 122 E CB -0.065 29.681 29.700 0.076 0.000 0.924 122 E HN 0.788 nan 8.360 nan 0.000 0.467 123 G N 3.991 112.864 108.800 0.122 0.000 2.234 123 G HA2 -0.267 3.697 3.960 0.006 0.000 0.235 123 G HA3 -0.267 3.697 3.960 0.006 0.000 0.235 123 G C 0.018 175.008 174.900 0.150 0.000 0.997 123 G CA 0.109 45.291 45.100 0.137 0.000 0.623 123 G HN 0.686 nan 8.290 nan 0.000 0.514 124 D N 1.159 121.632 120.400 0.122 0.000 2.374 124 D HA 0.414 5.058 4.640 0.006 0.000 0.240 124 D C 1.723 178.065 176.300 0.070 0.000 1.229 124 D CA -0.291 53.769 54.000 0.100 0.000 0.895 124 D CB 0.201 41.045 40.800 0.073 0.000 1.046 124 D HN 0.289 nan 8.370 nan 0.000 0.498 125 L N 2.953 124.219 121.223 0.072 0.000 2.554 125 L HA 0.209 4.552 4.340 0.006 0.000 0.226 125 L C 1.590 178.370 176.870 -0.150 0.000 1.137 125 L CA 0.292 55.170 54.840 0.063 0.000 0.863 125 L CB -0.597 41.542 42.059 0.134 0.000 0.985 125 L HN 0.616 nan 8.230 nan 0.000 0.451 126 G N 0.986 109.593 108.800 -0.323 0.000 2.681 126 G HA2 -0.213 3.751 3.960 0.006 0.000 0.220 126 G HA3 -0.213 3.751 3.960 0.006 0.000 0.220 126 G C -2.503 171.736 174.900 -1.102 0.000 1.353 126 G CA -0.422 44.173 45.100 -0.840 0.000 0.872 126 G HN 0.055 nan 8.290 nan 0.000 0.557 127 P HA 0.344 nan 4.420 nan 0.000 0.226 127 P C 0.900 177.907 177.300 -0.488 0.000 1.783 127 P CA 0.524 62.957 63.100 -1.112 0.000 0.980 127 P CB -0.247 30.763 31.700 -1.150 0.000 1.967 128 V N -0.956 118.709 119.914 -0.415 0.000 3.743 128 V HA 0.201 4.324 4.120 0.006 0.000 0.274 128 V C 1.581 177.446 176.094 -0.382 0.000 1.001 128 V CA -0.299 61.773 62.300 -0.381 0.000 0.890 128 V CB -0.939 30.709 31.823 -0.292 0.000 1.225 128 V HN 0.069 nan 8.190 nan 0.000 0.411 129 Y N 1.270 121.321 120.300 -0.415 0.000 2.069 129 Y HA -0.114 4.439 4.550 0.006 0.000 0.278 129 Y C 2.796 178.215 175.900 -0.801 0.000 1.175 129 Y CA 2.543 60.181 58.100 -0.769 0.000 1.134 129 Y CB -1.175 36.364 38.460 -1.536 0.000 0.965 129 Y HN 0.776 nan 8.280 nan 0.000 0.498 130 G N -0.779 107.706 108.800 -0.525 0.000 2.469 130 G HA2 -0.334 3.630 3.960 0.006 0.000 0.220 130 G HA3 -0.334 3.630 3.960 0.006 0.000 0.220 130 G C 1.539 176.399 174.900 -0.067 0.000 1.136 130 G CA 1.080 45.982 45.100 -0.330 0.000 0.759 130 G HN 0.433 nan 8.290 nan 0.000 0.562 131 F N 1.065 120.900 119.950 -0.193 0.000 2.128 131 F HA -0.019 4.512 4.527 0.007 0.000 0.295 131 F C 2.926 178.717 175.800 -0.015 0.000 1.100 131 F CA 1.679 59.634 58.000 -0.075 0.000 1.260 131 F CB -0.036 38.852 39.000 -0.186 0.000 1.009 131 F HN 0.058 nan 8.300 nan 0.000 0.476 132 Q N -0.532 119.306 119.800 0.064 0.000 2.124 132 Q HA -0.219 4.124 4.340 0.006 0.000 0.202 132 Q C 2.052 178.244 176.000 0.320 0.000 0.977 132 Q CA 1.516 57.386 55.803 0.112 0.000 0.850 132 Q CB -1.005 27.835 28.738 0.169 0.000 0.901 132 Q HN 0.539 nan 8.270 nan 0.000 0.429 133 W N 0.874 122.191 121.300 0.027 0.000 2.402 133 W HA -0.040 4.625 4.660 0.008 0.000 0.286 133 W C 1.864 178.335 176.519 -0.080 0.000 1.221 133 W CA 0.617 57.980 57.345 0.030 0.000 1.257 133 W CB 0.010 29.486 29.460 0.027 0.000 1.120 133 W HN 0.117 nan 8.180 nan 0.000 0.551 134 R N -1.636 118.866 120.500 0.004 0.000 2.373 134 R HA 0.104 4.448 4.340 0.006 0.000 0.221 134 R C 0.050 175.905 176.300 -0.741 0.000 0.893 134 R CA 0.572 56.462 56.100 -0.350 0.000 1.049 134 R CB -0.034 30.024 30.300 -0.404 0.000 1.119 134 R HN 0.260 nan 8.270 nan 0.000 0.535 135 H N -1.001 117.908 119.070 -0.268 0.000 3.064 135 H HA 0.123 4.683 4.556 0.006 0.000 0.232 135 H C -0.732 174.329 175.328 -0.446 0.000 1.308 135 H CA -0.808 54.962 56.048 -0.462 0.000 1.010 135 H CB -0.322 28.908 29.762 -0.887 0.000 2.408 135 H HN -0.082 nan 8.280 nan 0.000 0.599 136 F N 2.335 122.168 119.950 -0.195 0.000 2.593 136 F HA 0.272 4.804 4.527 0.007 0.000 0.393 136 F C 1.494 177.274 175.800 -0.034 0.000 1.037 136 F CA 2.061 60.014 58.000 -0.079 0.000 1.195 136 F CB 0.371 39.372 39.000 0.002 0.000 1.034 136 F HN 0.590 nan 8.300 nan 0.000 0.552 137 G N 3.373 112.162 108.800 -0.018 0.000 2.194 137 G HA2 -0.117 3.847 3.960 0.006 0.000 0.236 137 G HA3 -0.117 3.847 3.960 0.006 0.000 0.236 137 G C 0.260 175.225 174.900 0.108 0.000 0.987 137 G CA -0.066 45.123 45.100 0.148 0.000 0.635 137 G HN 1.256 nan 8.290 nan 0.000 0.520 138 A N 0.193 123.060 122.820 0.078 0.000 2.366 138 A HA 0.588 4.912 4.320 0.006 0.000 0.249 138 A C 0.449 178.180 177.584 0.246 0.000 1.084 138 A CA -0.004 52.119 52.037 0.144 0.000 0.794 138 A CB 0.321 19.371 19.000 0.083 0.000 1.034 138 A HN 0.244 nan 8.150 nan 0.000 0.491 139 E N 0.897 121.229 120.200 0.219 0.000 2.129 139 E HA 0.107 4.461 4.350 0.006 0.000 0.283 139 E C -1.145 175.589 176.600 0.224 0.000 1.080 139 E CA 0.163 56.672 56.400 0.181 0.000 0.867 139 E CB 0.536 30.309 29.700 0.122 0.000 1.056 139 E HN 0.508 nan 8.360 nan 0.000 0.404 140 Y N 3.296 123.557 120.300 -0.064 0.000 2.442 140 Y HA -0.042 4.511 4.550 0.005 0.000 0.330 140 Y C 1.023 176.890 175.900 -0.055 0.000 1.129 140 Y CA 0.850 58.783 58.100 -0.278 0.000 1.365 140 Y CB 0.610 38.676 38.460 -0.656 0.000 1.233 140 Y HN 0.388 nan 8.280 nan 0.000 0.529 141 K N 2.360 122.527 120.400 -0.389 0.000 2.409 141 K HA 0.185 4.509 4.320 0.006 0.000 0.237 141 K C -0.646 175.647 176.600 -0.511 0.000 1.083 141 K CA 0.444 56.541 56.287 -0.315 0.000 0.914 141 K CB 0.147 32.528 32.500 -0.199 0.000 1.300 141 K HN 0.734 nan 8.250 nan 0.000 0.454 142 D N -1.085 118.968 120.400 -0.578 0.000 2.744 142 D HA 0.067 4.710 4.640 0.006 0.000 0.304 142 D C 0.586 176.663 176.300 -0.372 0.000 1.179 142 D CA -0.729 53.002 54.000 -0.448 0.000 1.024 142 D CB 0.290 40.989 40.800 -0.169 0.000 1.453 142 D HN 0.141 nan 8.370 nan 0.000 0.529 143 M N -1.436 118.120 119.600 -0.073 0.000 2.476 143 M HA 0.143 4.627 4.480 0.006 0.000 0.262 143 M C -0.344 175.971 176.300 0.025 0.000 1.079 143 M CA 1.191 56.529 55.300 0.065 0.000 1.104 143 M CB -0.131 32.537 32.600 0.113 0.000 1.409 143 M HN 0.124 nan 8.290 nan 0.000 0.467 144 D N 1.210 121.575 120.400 -0.058 0.000 2.349 144 D HA 0.165 4.809 4.640 0.006 0.000 0.214 144 D C 0.023 176.215 176.300 -0.180 0.000 1.063 144 D CA 0.172 54.126 54.000 -0.076 0.000 0.847 144 D CB 0.306 41.070 40.800 -0.060 0.000 0.933 144 D HN 0.309 nan 8.370 nan 0.000 0.513 145 S N 1.085 116.587 115.700 -0.331 0.000 2.572 145 S HA 0.037 4.511 4.470 0.006 0.000 0.279 145 S C 0.117 174.273 174.600 -0.740 0.000 1.341 145 S CA -0.433 57.401 58.200 -0.610 0.000 1.043 145 S CB 1.364 64.014 63.200 -0.916 0.000 0.887 145 S HN 0.087 nan 8.310 nan 0.000 0.516 146 D N 0.769 120.834 120.400 -0.559 0.000 2.365 146 D HA 0.146 4.790 4.640 0.006 0.000 0.237 146 D C -0.702 175.315 176.300 -0.472 0.000 1.190 146 D CA -0.248 53.525 54.000 -0.379 0.000 0.867 146 D CB 0.080 40.763 40.800 -0.194 0.000 1.050 146 D HN 0.484 nan 8.370 nan 0.000 0.491 147 Y N 1.598 121.797 120.300 -0.169 0.000 2.571 147 Y HA 0.221 4.774 4.550 0.005 0.000 0.275 147 Y C 1.197 176.966 175.900 -0.219 0.000 1.179 147 Y CA -0.541 57.372 58.100 -0.312 0.000 1.242 147 Y CB -0.168 37.851 38.460 -0.736 0.000 1.126 147 Y HN 0.227 nan 8.280 nan 0.000 0.524 148 S N 1.354 117.076 115.700 0.036 0.000 3.361 148 S HA 0.111 4.585 4.470 0.006 0.000 0.396 148 S C 1.417 176.097 174.600 0.134 0.000 1.165 148 S CA 1.224 59.490 58.200 0.111 0.000 1.192 148 S CB -0.745 62.487 63.200 0.053 0.000 0.843 148 S HN 0.943 nan 8.310 nan 0.000 0.528 149 G N 3.307 112.238 108.800 0.219 0.000 2.166 149 G HA2 -0.272 3.692 3.960 0.006 0.000 0.260 149 G HA3 -0.272 3.692 3.960 0.006 0.000 0.260 149 G C -0.065 174.932 174.900 0.162 0.000 0.986 149 G CA 0.283 45.482 45.100 0.164 0.000 0.683 149 G HN 0.679 nan 8.290 nan 0.000 0.527 150 Q N -0.316 119.606 119.800 0.203 0.000 2.259 150 Q HA 0.525 4.869 4.340 0.006 0.000 0.246 150 Q C 0.976 177.094 176.000 0.196 0.000 0.920 150 Q CA 0.200 56.102 55.803 0.166 0.000 0.895 150 Q CB 1.401 30.228 28.738 0.149 0.000 1.220 150 Q HN 1.527 nan 8.270 nan 0.000 0.439 151 G N -0.010 108.865 108.800 0.125 0.000 2.750 151 G HA2 -0.232 3.732 3.960 0.006 0.000 0.228 151 G HA3 -0.232 3.732 3.960 0.006 0.000 0.228 151 G C -0.714 174.240 174.900 0.090 0.000 1.367 151 G CA -0.665 44.497 45.100 0.103 0.000 0.871 151 G HN 0.512 nan 8.290 nan 0.000 0.560 152 V N 0.869 120.842 119.914 0.098 0.000 2.432 152 V HA 0.389 4.513 4.120 0.006 0.000 0.275 152 V C 0.368 176.466 176.094 0.007 0.000 1.043 152 V CA 0.082 62.416 62.300 0.056 0.000 0.925 152 V CB 1.638 33.492 31.823 0.052 0.000 0.985 152 V HN 0.746 nan 8.190 nan 0.000 0.466 153 D N 4.053 124.436 120.400 -0.030 0.000 2.470 153 D HA 0.131 4.775 4.640 0.006 0.000 0.226 153 D C 1.210 177.487 176.300 -0.038 0.000 1.196 153 D CA 0.163 54.121 54.000 -0.069 0.000 0.979 153 D CB 0.854 41.609 40.800 -0.075 0.000 1.059 153 D HN 0.613 nan 8.370 nan 0.000 0.515 154 Q N 1.577 121.367 119.800 -0.017 0.000 2.124 154 Q HA -0.153 4.191 4.340 0.006 0.000 0.202 154 Q C 1.689 177.648 176.000 -0.069 0.000 0.977 154 Q CA 0.719 56.503 55.803 -0.032 0.000 0.850 154 Q CB 0.212 28.943 28.738 -0.011 0.000 0.901 154 Q HN 0.408 nan 8.270 nan 0.000 0.429 155 L N 0.848 122.028 121.223 -0.073 0.000 2.027 155 L HA -0.197 4.146 4.340 0.006 0.000 0.206 155 L C 2.309 179.127 176.870 -0.087 0.000 1.074 155 L CA 1.917 56.691 54.840 -0.110 0.000 0.745 155 L CB -0.527 41.512 42.059 -0.034 0.000 0.898 155 L HN 0.096 nan 8.230 nan 0.000 0.433 156 Q N 0.023 119.793 119.800 -0.051 0.000 2.119 156 Q HA -0.227 4.117 4.340 0.006 0.000 0.201 156 Q C 2.320 178.288 176.000 -0.053 0.000 0.972 156 Q CA 1.953 57.731 55.803 -0.042 0.000 0.847 156 Q CB -0.278 28.446 28.738 -0.024 0.000 0.903 156 Q HN 0.543 nan 8.270 nan 0.000 0.433 157 K N -0.792 119.578 120.400 -0.051 0.000 2.032 157 K HA -0.139 4.185 4.320 0.006 0.000 0.209 157 K C 1.860 178.423 176.600 -0.062 0.000 1.048 157 K CA 1.611 57.870 56.287 -0.047 0.000 0.927 157 K CB -0.199 32.279 32.500 -0.037 0.000 0.712 157 K HN 0.136 nan 8.250 nan 0.000 0.441 158 V N 1.688 121.549 119.914 -0.088 0.000 2.282 158 V HA -0.303 3.820 4.120 0.006 0.000 0.249 158 V C 2.328 178.321 176.094 -0.169 0.000 1.057 158 V CA 2.049 64.270 62.300 -0.132 0.000 1.032 158 V CB -0.361 31.331 31.823 -0.218 0.000 0.645 158 V HN 0.346 nan 8.190 nan 0.000 0.447 159 I N -0.137 120.336 120.570 -0.162 0.000 2.179 159 I HA -0.225 3.949 4.170 0.006 0.000 0.242 159 I C 2.281 178.347 176.117 -0.086 0.000 1.088 159 I CA 1.663 62.883 61.300 -0.134 0.000 1.357 159 I CB -0.457 37.487 38.000 -0.092 0.000 1.051 159 I HN 0.325 nan 8.210 nan 0.000 0.409 160 D N 0.269 120.630 120.400 -0.065 0.000 2.097 160 D HA -0.149 4.494 4.640 0.006 0.000 0.195 160 D C 2.233 178.507 176.300 -0.044 0.000 0.989 160 D CA 1.651 55.623 54.000 -0.046 0.000 0.827 160 D CB -0.505 40.274 40.800 -0.035 0.000 0.966 160 D HN 0.257 nan 8.370 nan 0.000 0.456 161 T N 0.988 115.514 114.554 -0.047 0.000 2.746 161 T HA -0.067 4.286 4.350 0.006 0.000 0.267 161 T C 2.224 176.900 174.700 -0.039 0.000 1.039 161 T CA 0.490 62.568 62.100 -0.036 0.000 1.142 161 T CB -0.217 68.637 68.868 -0.024 0.000 0.866 161 T HN 0.141 nan 8.240 nan 0.000 0.444 162 I N 0.679 121.215 120.570 -0.056 0.000 2.264 162 I HA -0.200 3.974 4.170 0.006 0.000 0.248 162 I C 2.495 178.584 176.117 -0.047 0.000 1.111 162 I CA 1.411 62.679 61.300 -0.054 0.000 1.382 162 I CB -0.212 37.737 38.000 -0.085 0.000 1.060 162 I HN 0.194 nan 8.210 nan 0.000 0.418 163 K N -0.214 120.158 120.400 -0.047 0.000 2.103 163 K HA -0.105 4.219 4.320 0.006 0.000 0.204 163 K C 2.053 178.633 176.600 -0.034 0.000 1.052 163 K CA 1.911 58.174 56.287 -0.040 0.000 0.945 163 K CB -0.134 32.343 32.500 -0.038 0.000 0.722 163 K HN 0.479 nan 8.250 nan 0.000 0.443 164 T N -2.560 111.975 114.554 -0.032 0.000 3.023 164 T HA 0.052 4.406 4.350 0.006 0.000 0.249 164 T C 0.758 175.442 174.700 -0.026 0.000 1.050 164 T CA 0.164 62.247 62.100 -0.027 0.000 1.088 164 T CB 0.187 69.041 68.868 -0.024 0.000 0.946 164 T HN -0.097 nan 8.240 nan 0.000 0.480 165 N N 1.761 120.444 118.700 -0.028 0.000 2.697 165 N HA 0.337 5.081 4.740 0.006 0.000 0.253 165 N C -2.448 173.041 175.510 -0.034 0.000 1.604 165 N CA -1.971 51.062 53.050 -0.028 0.000 0.772 165 N CB 1.547 40.021 38.487 -0.021 0.000 1.267 165 N HN 0.038 nan 8.380 nan 0.000 0.510 166 P HA -0.021 nan 4.420 nan 0.000 0.222 166 P C 0.217 177.467 177.300 -0.084 0.000 1.147 166 P CA 0.907 63.972 63.100 -0.058 0.000 0.790 166 P CB 0.495 32.157 31.700 -0.064 0.000 0.780 167 D N -0.246 120.108 120.400 -0.077 0.000 2.371 167 D HA -0.064 4.580 4.640 0.006 0.000 0.221 167 D C 0.713 176.978 176.300 -0.057 0.000 0.986 167 D CA 0.596 54.540 54.000 -0.093 0.000 0.899 167 D CB -0.384 40.376 40.800 -0.065 0.000 0.902 167 D HN 0.298 nan 8.370 nan 0.000 0.530 168 D N 0.955 121.336 120.400 -0.031 0.000 2.488 168 D HA -0.039 4.605 4.640 0.006 0.000 0.238 168 D C 0.615 176.931 176.300 0.026 0.000 1.138 168 D CA 0.092 54.091 54.000 -0.001 0.000 0.873 168 D CB 0.799 41.601 40.800 0.004 0.000 1.183 168 D HN 0.010 nan 8.370 nan 0.000 0.458 169 R N 2.584 123.105 120.500 0.036 0.000 2.427 169 R HA 0.111 4.455 4.340 0.006 0.000 0.262 169 R C 0.506 176.841 176.300 0.058 0.000 0.943 169 R CA 0.006 56.144 56.100 0.064 0.000 1.081 169 R CB 0.504 30.838 30.300 0.056 0.000 1.166 169 R HN 0.215 nan 8.270 nan 0.000 0.534 170 R N 0.281 120.810 120.500 0.048 0.000 2.662 170 R HA 0.277 4.621 4.340 0.006 0.000 0.396 170 R C -0.316 176.017 176.300 0.055 0.000 1.096 170 R CA -0.056 56.068 56.100 0.039 0.000 1.081 170 R CB 0.607 30.918 30.300 0.018 0.000 1.382 170 R HN 0.038 nan 8.270 nan 0.000 0.580 171 I N 2.054 122.681 120.570 0.095 0.000 2.243 171 I HA 0.229 4.403 4.170 0.006 0.000 0.297 171 I C -0.284 175.954 176.117 0.200 0.000 1.161 171 I CA 0.258 61.639 61.300 0.136 0.000 1.298 171 I CB 0.026 38.133 38.000 0.178 0.000 1.475 171 I HN 0.033 nan 8.210 nan 0.000 0.561 172 I N 5.599 126.245 120.570 0.128 0.000 2.545 172 I HA 0.446 4.620 4.170 0.006 0.000 0.292 172 I C -0.503 175.666 176.117 0.086 0.000 1.040 172 I CA -0.701 60.665 61.300 0.109 0.000 1.068 172 I CB 2.547 40.577 38.000 0.049 0.000 1.251 172 I HN 0.480 nan 8.210 nan 0.000 0.424 173 M N 6.578 126.237 119.600 0.099 0.000 2.134 173 M HA 0.434 4.918 4.480 0.006 0.000 0.310 173 M C -1.571 174.802 176.300 0.120 0.000 0.966 173 M CA -0.246 55.077 55.300 0.039 0.000 0.922 173 M CB 1.420 33.963 32.600 -0.096 0.000 1.537 173 M HN 0.724 nan 8.290 nan 0.000 0.424 174 C N 4.264 123.665 119.300 0.167 0.000 2.319 174 C HA 0.823 5.287 4.460 0.006 0.000 0.323 174 C C 1.103 176.396 174.990 0.506 0.000 1.277 174 C CA -0.064 59.130 59.018 0.294 0.000 1.517 174 C CB 0.510 28.357 27.740 0.180 0.000 2.206 174 C HN 1.024 nan 8.230 nan 0.000 0.486 175 A N 5.106 128.280 122.820 0.591 0.000 2.169 175 A HA 0.182 4.506 4.320 0.006 0.000 0.210 175 A C 0.922 178.745 177.584 0.399 0.000 1.168 175 A CA -0.190 52.178 52.037 0.553 0.000 0.813 175 A CB -0.167 19.211 19.000 0.630 0.000 0.861 175 A HN 0.913 nan 8.150 nan 0.000 0.481 176 W N 2.425 123.902 121.300 0.295 0.000 2.659 176 W HA 0.210 4.874 4.660 0.006 0.000 0.342 176 W C -0.665 176.013 176.519 0.265 0.000 1.287 176 W CA -0.001 57.474 57.345 0.217 0.000 1.460 176 W CB 0.215 29.791 29.460 0.194 0.000 1.503 176 W HN 0.259 nan 8.180 nan 0.000 0.483 177 N N 7.769 126.335 118.700 -0.223 0.000 2.696 177 N HA 0.220 4.964 4.740 0.006 0.000 0.246 177 N C -1.910 173.408 175.510 -0.321 0.000 1.057 177 N CA -2.093 50.865 53.050 -0.152 0.000 0.867 177 N CB 1.398 39.594 38.487 -0.484 0.000 1.141 177 N HN 0.052 nan 8.380 nan 0.000 0.517 178 P HA -0.203 nan 4.420 nan 0.000 0.216 178 P C 1.232 178.463 177.300 -0.114 0.000 1.154 178 P CA 1.378 64.393 63.100 -0.142 0.000 0.865 178 P CB 0.453 32.208 31.700 0.091 0.000 0.789 179 K N -0.410 119.948 120.400 -0.070 0.000 2.057 179 K HA -0.177 4.146 4.320 0.006 0.000 0.207 179 K C 1.205 177.733 176.600 -0.120 0.000 1.049 179 K CA 1.800 58.049 56.287 -0.063 0.000 0.931 179 K CB -0.384 32.098 32.500 -0.031 0.000 0.714 179 K HN -0.017 nan 8.250 nan 0.000 0.440 180 D N 0.341 120.621 120.400 -0.200 0.000 2.348 180 D HA -0.037 4.606 4.640 0.006 0.000 0.211 180 D C 1.607 177.754 176.300 -0.255 0.000 0.998 180 D CA 0.143 53.999 54.000 -0.238 0.000 0.873 180 D CB 0.137 40.752 40.800 -0.308 0.000 0.925 180 D HN 0.089 nan 8.370 nan 0.000 0.524 181 L N 1.158 122.214 121.223 -0.279 0.000 2.013 181 L HA -0.149 4.195 4.340 0.006 0.000 0.212 181 L C -0.803 175.975 176.870 -0.152 0.000 1.073 181 L CA 1.946 56.612 54.840 -0.290 0.000 0.753 181 L CB -1.181 40.663 42.059 -0.358 0.000 0.890 181 L HN 0.069 nan 8.230 nan 0.000 0.432 182 P HA -0.116 nan 4.420 nan 0.000 0.225 182 P C 1.666 179.022 177.300 0.093 0.000 1.148 182 P CA 1.238 64.336 63.100 -0.004 0.000 0.779 182 P CB 0.007 31.707 31.700 -0.001 0.000 0.780 183 L N -2.718 118.499 121.223 -0.010 0.000 2.509 183 L HA 0.135 4.478 4.340 0.006 0.000 0.222 183 L C 1.265 178.004 176.870 -0.220 0.000 1.123 183 L CA 0.092 54.884 54.840 -0.081 0.000 0.856 183 L CB -0.511 41.399 42.059 -0.248 0.000 0.985 183 L HN -0.001 nan 8.230 nan 0.000 0.456 184 M N -0.575 118.937 119.600 -0.146 0.000 2.242 184 M HA 0.198 4.681 4.480 0.006 0.000 0.344 184 M C 1.487 177.840 176.300 0.088 0.000 1.140 184 M CA -0.078 55.143 55.300 -0.131 0.000 1.160 184 M CB 1.199 33.709 32.600 -0.149 0.000 1.491 184 M HN -0.000 nan 8.290 nan 0.000 0.459 185 A N 2.611 125.520 122.820 0.149 0.000 1.972 185 A HA 0.068 4.392 4.320 0.006 0.000 0.219 185 A C 0.493 178.313 177.584 0.393 0.000 1.169 185 A CA 1.433 53.699 52.037 0.381 0.000 0.635 185 A CB 0.024 19.292 19.000 0.446 0.000 0.810 185 A HN 0.575 nan 8.150 nan 0.000 0.446 186 L N -0.836 120.540 121.223 0.256 0.000 2.482 186 L HA 0.457 4.800 4.340 0.006 0.000 0.263 186 L C -2.650 174.282 176.870 0.103 0.000 0.957 186 L CA -1.949 53.004 54.840 0.188 0.000 0.836 186 L CB 2.287 44.434 42.059 0.147 0.000 1.324 186 L HN -0.067 nan 8.230 nan 0.000 0.406 187 P HA 0.308 nan 4.420 nan 0.000 0.271 187 P C -2.718 174.649 177.300 0.112 0.000 1.218 187 P CA -1.233 61.882 63.100 0.025 0.000 0.780 187 P CB -0.251 31.517 31.700 0.113 0.000 0.901 188 P HA 0.138 nan 4.420 nan 0.000 0.276 188 P C 0.381 177.903 177.300 0.370 0.000 1.230 188 P CA -0.157 63.019 63.100 0.126 0.000 0.776 188 P CB 0.495 32.167 31.700 -0.046 0.000 0.888 189 C N 0.912 120.371 119.300 0.265 0.000 2.485 189 C HA -0.007 4.457 4.460 0.006 0.000 0.277 189 C C 1.185 176.195 174.990 0.033 0.000 1.376 189 C CA 0.436 59.485 59.018 0.051 0.000 1.759 189 C CB -1.370 26.272 27.740 -0.162 0.000 1.970 189 C HN 0.557 nan 8.230 nan 0.000 0.509 190 H N 0.687 120.094 119.070 0.561 0.000 2.788 190 H HA 0.382 4.942 4.556 0.006 0.000 0.254 190 H C 1.076 176.732 175.328 0.547 0.000 1.541 190 H CA 0.159 56.476 56.048 0.448 0.000 1.295 190 H CB 0.084 30.086 29.762 0.400 0.000 1.592 190 H HN 0.338 nan 8.280 nan 0.000 0.545 191 A N 3.419 126.547 122.820 0.513 0.000 1.902 191 A HA 0.006 4.330 4.320 0.006 0.000 0.217 191 A C 0.853 178.724 177.584 0.479 0.000 1.181 191 A CA 1.347 53.697 52.037 0.521 0.000 0.623 191 A CB -0.024 19.182 19.000 0.343 0.000 0.818 191 A HN 0.544 nan 8.150 nan 0.000 0.443 192 L N -4.399 117.057 121.223 0.389 0.000 2.622 192 L HA 0.672 5.016 4.340 0.006 0.000 0.258 192 L C -0.807 176.175 176.870 0.187 0.000 0.996 192 L CA -1.225 53.788 54.840 0.287 0.000 0.858 192 L CB 1.175 43.354 42.059 0.199 0.000 1.449 192 L HN 0.507 nan 8.230 nan 0.000 0.411 193 C N 0.268 119.638 119.300 0.118 0.000 2.898 193 C HA 0.926 5.389 4.460 0.006 0.000 0.304 193 C C -0.689 174.246 174.990 -0.092 0.000 1.237 193 C CA -0.373 58.627 59.018 -0.030 0.000 1.529 193 C CB 1.487 29.192 27.740 -0.058 0.000 2.021 193 C HN 1.224 nan 8.230 nan 0.000 0.474 194 Q N 0.834 120.501 119.800 -0.222 0.000 2.372 194 Q HA 0.740 5.084 4.340 0.006 0.000 0.273 194 Q C -1.865 173.949 176.000 -0.310 0.000 1.078 194 Q CA -0.378 55.350 55.803 -0.125 0.000 0.806 194 Q CB 1.730 30.450 28.738 -0.030 0.000 1.332 194 Q HN 0.758 nan 8.270 nan 0.000 0.435 195 F N 1.765 121.774 119.950 0.099 0.000 2.541 195 F HA 0.609 5.140 4.527 0.006 0.000 0.331 195 F C -0.761 175.149 175.800 0.184 0.000 1.057 195 F CA -0.664 57.413 58.000 0.128 0.000 0.975 195 F CB 1.508 40.558 39.000 0.083 0.000 1.246 195 F HN 0.533 nan 8.300 nan 0.000 0.484 196 Y N 0.387 120.821 120.300 0.224 0.000 2.519 196 Y HA 0.689 5.243 4.550 0.006 0.000 0.336 196 Y C -2.061 173.904 175.900 0.109 0.000 1.089 196 Y CA -1.054 57.119 58.100 0.121 0.000 1.025 196 Y CB 1.604 40.105 38.460 0.068 0.000 1.318 196 Y HN 0.351 nan 8.280 nan 0.000 0.452 197 V N 6.486 126.217 119.914 -0.306 0.000 2.588 197 V HA 0.805 4.929 4.120 0.006 0.000 0.304 197 V C -1.166 174.671 176.094 -0.428 0.000 1.042 197 V CA -0.784 61.380 62.300 -0.228 0.000 0.877 197 V CB 1.380 33.136 31.823 -0.111 0.000 0.996 197 V HN 0.682 nan 8.190 nan 0.000 0.425 198 V N 4.030 123.827 119.914 -0.194 0.000 3.120 198 V HA 0.573 4.697 4.120 0.006 0.000 0.303 198 V C 0.212 176.296 176.094 -0.017 0.000 1.238 198 V CA -0.402 61.827 62.300 -0.118 0.000 1.008 198 V CB 2.180 33.974 31.823 -0.048 0.000 1.064 198 V HN 1.020 nan 8.190 nan 0.000 0.434 199 N N 3.218 121.909 118.700 -0.014 0.000 2.721 199 N HA -0.169 4.575 4.740 0.006 0.000 0.249 199 N C 0.845 176.358 175.510 0.004 0.000 1.072 199 N CA 1.970 55.022 53.050 0.004 0.000 0.710 199 N CB -1.111 37.391 38.487 0.025 0.000 0.993 199 N HN 2.193 nan 8.380 nan 0.000 0.547 200 G N -1.080 107.715 108.800 -0.009 0.000 2.233 200 G HA2 -0.322 3.642 3.960 0.006 0.000 0.270 200 G HA3 -0.322 3.642 3.960 0.006 0.000 0.270 200 G C -0.247 174.654 174.900 0.003 0.000 1.011 200 G CA 0.904 45.999 45.100 -0.008 0.000 0.762 200 G HN 0.673 nan 8.290 nan 0.000 0.511 201 E N -1.053 119.158 120.200 0.017 0.000 2.222 201 E HA 0.563 4.917 4.350 0.006 0.000 0.267 201 E C -0.745 175.897 176.600 0.069 0.000 0.884 201 E CA -1.116 55.307 56.400 0.039 0.000 0.764 201 E CB 2.039 31.774 29.700 0.058 0.000 1.169 201 E HN 0.103 nan 8.360 nan 0.000 0.413 202 L N 2.350 123.619 121.223 0.078 0.000 2.257 202 L HA 0.343 4.686 4.340 0.006 0.000 0.290 202 L C -0.786 176.206 176.870 0.205 0.000 1.044 202 L CA 0.166 55.092 54.840 0.143 0.000 0.810 202 L CB 1.107 43.238 42.059 0.120 0.000 1.193 202 L HN 0.361 nan 8.230 nan 0.000 0.425 203 S N 3.372 119.240 115.700 0.281 0.000 2.681 203 S HA 0.694 5.167 4.470 0.006 0.000 0.299 203 S C -1.114 173.630 174.600 0.240 0.000 1.113 203 S CA -0.605 57.742 58.200 0.245 0.000 1.013 203 S CB 1.642 64.953 63.200 0.185 0.000 1.076 203 S HN 0.816 nan 8.310 nan 0.000 0.534 204 C N 1.824 121.206 119.300 0.136 0.000 2.686 204 C HA 0.674 5.137 4.460 0.006 0.000 0.318 204 C C -1.040 173.941 174.990 -0.016 0.000 1.160 204 C CA -0.361 58.594 59.018 -0.104 0.000 1.396 204 C CB 0.885 28.582 27.740 -0.072 0.000 1.924 204 C HN 0.970 nan 8.230 nan 0.000 0.471 205 Q N 3.618 123.325 119.800 -0.154 0.000 2.333 205 Q HA 0.712 5.055 4.340 0.006 0.000 0.267 205 Q C -1.520 174.425 176.000 -0.092 0.000 1.012 205 Q CA -0.644 55.072 55.803 -0.144 0.000 0.824 205 Q CB 1.738 30.392 28.738 -0.140 0.000 1.290 205 Q HN 0.803 nan 8.270 nan 0.000 0.449 206 L N 4.400 125.590 121.223 -0.056 0.000 2.307 206 L HA 0.416 4.759 4.340 0.006 0.000 0.284 206 L C -1.898 174.959 176.870 -0.022 0.000 1.023 206 L CA -0.456 54.359 54.840 -0.042 0.000 0.810 206 L CB 1.253 43.314 42.059 0.003 0.000 1.231 206 L HN 0.706 nan 8.230 nan 0.000 0.423 207 Y N 4.495 124.770 120.300 -0.040 0.000 2.504 207 Y HA 0.406 4.959 4.550 0.006 0.000 0.339 207 Y C -0.220 175.711 175.900 0.052 0.000 0.974 207 Y CA -0.090 57.992 58.100 -0.030 0.000 1.232 207 Y CB 0.631 39.069 38.460 -0.037 0.000 1.108 207 Y HN 0.734 nan 8.280 nan 0.000 0.509 208 Q N 6.334 125.872 119.800 -0.436 0.000 2.340 208 Q HA 0.243 4.586 4.340 0.006 0.000 0.259 208 Q C 0.908 176.710 176.000 -0.330 0.000 0.964 208 Q CA -0.680 55.056 55.803 -0.112 0.000 0.900 208 Q CB 0.847 29.678 28.738 0.154 0.000 1.228 208 Q HN 0.945 nan 8.270 nan 0.000 0.449 209 R N 1.508 121.953 120.500 -0.092 0.000 2.189 209 R HA 0.069 4.413 4.340 0.006 0.000 0.218 209 R C 0.147 176.476 176.300 0.048 0.000 1.074 209 R CA 0.686 56.784 56.100 -0.004 0.000 0.991 209 R CB 0.304 30.654 30.300 0.083 0.000 0.883 209 R HN 0.312 nan 8.270 nan 0.000 0.457 210 S N -0.466 115.275 115.700 0.069 0.000 2.626 210 S HA 0.523 4.997 4.470 0.006 0.000 0.275 210 S C -1.163 173.530 174.600 0.155 0.000 1.175 210 S CA -0.493 57.814 58.200 0.179 0.000 0.982 210 S CB 1.739 65.067 63.200 0.212 0.000 1.093 210 S HN 0.432 nan 8.310 nan 0.000 0.472 211 G N 2.338 111.175 108.800 0.062 0.000 2.626 211 G HA2 0.455 4.419 3.960 0.006 0.000 0.304 211 G HA3 0.455 4.419 3.960 0.006 0.000 0.304 211 G C -1.334 173.263 174.900 -0.504 0.000 1.385 211 G CA -0.510 44.559 45.100 -0.051 0.000 0.957 211 G HN 0.607 nan 8.290 nan 0.000 0.504 212 D N 3.663 123.917 120.400 -0.243 0.000 2.374 212 D HA 0.087 4.730 4.640 0.006 0.000 0.240 212 D C 1.603 177.918 176.300 0.026 0.000 1.229 212 D CA -0.569 53.328 54.000 -0.172 0.000 0.895 212 D CB 0.809 41.751 40.800 0.236 0.000 1.046 212 D HN 0.099 nan 8.370 nan 0.000 0.498 213 M N 2.653 122.241 119.600 -0.021 0.000 2.159 213 M HA -0.032 4.451 4.480 0.006 0.000 0.263 213 M C 1.983 178.454 176.300 0.284 0.000 1.063 213 M CA 1.034 56.428 55.300 0.156 0.000 1.110 213 M CB -1.135 31.500 32.600 0.059 0.000 1.374 213 M HN 0.484 nan 8.290 nan 0.000 0.411 214 G N -0.773 108.192 108.800 0.276 0.000 2.403 214 G HA2 -0.018 3.946 3.960 0.006 0.000 0.216 214 G HA3 -0.018 3.946 3.960 0.006 0.000 0.216 214 G C 1.429 176.379 174.900 0.083 0.000 1.154 214 G CA 0.461 45.672 45.100 0.185 0.000 0.784 214 G HN 0.321 nan 8.290 nan 0.000 0.538 215 L N -0.626 120.686 121.223 0.149 0.000 2.730 215 L HA 0.391 4.735 4.340 0.006 0.000 0.236 215 L C 2.561 179.513 176.870 0.137 0.000 1.061 215 L CA 1.179 56.081 54.840 0.104 0.000 0.898 215 L CB -0.374 41.746 42.059 0.101 0.000 1.270 215 L HN 0.195 nan 8.230 nan 0.000 0.500 216 G N -1.106 107.797 108.800 0.171 0.000 2.471 216 G HA2 -0.006 3.957 3.960 0.006 0.000 0.211 216 G HA3 -0.006 3.957 3.960 0.006 0.000 0.211 216 G C 1.505 176.546 174.900 0.235 0.000 1.194 216 G CA 0.809 46.009 45.100 0.167 0.000 0.816 216 G HN 0.067 nan 8.290 nan 0.000 0.545 217 V N 2.348 122.401 119.914 0.231 0.000 2.324 217 V HA -0.135 3.988 4.120 0.006 0.000 0.250 217 V C 0.266 176.415 176.094 0.092 0.000 1.060 217 V CA 2.431 64.870 62.300 0.230 0.000 1.042 217 V CB -1.047 30.981 31.823 0.341 0.000 0.650 217 V HN 0.280 nan 8.190 nan 0.000 0.450 218 P HA -0.190 nan 4.420 nan 0.000 0.215 218 P C 1.730 179.034 177.300 0.007 0.000 1.153 218 P CA 1.480 64.510 63.100 -0.116 0.000 0.853 218 P CB -0.150 31.481 31.700 -0.115 0.000 0.788 219 F N 0.885 120.827 119.950 -0.013 0.000 2.126 219 F HA -0.223 4.309 4.527 0.008 0.000 0.299 219 F C 1.724 177.516 175.800 -0.013 0.000 1.096 219 F CA 1.801 59.811 58.000 0.016 0.000 1.255 219 F CB -1.022 38.023 39.000 0.076 0.000 0.997 219 F HN -0.105 nan 8.300 nan 0.000 0.479 220 N N 0.388 119.281 118.700 0.322 0.000 2.120 220 N HA -0.188 4.556 4.740 0.006 0.000 0.188 220 N C 1.927 177.406 175.510 -0.051 0.000 1.024 220 N CA 1.681 54.848 53.050 0.196 0.000 0.852 220 N CB -0.267 38.373 38.487 0.255 0.000 1.003 220 N HN 0.288 nan 8.380 nan 0.000 0.424 221 I N 1.229 121.683 120.570 -0.193 0.000 2.163 221 I HA -0.291 3.883 4.170 0.006 0.000 0.243 221 I C 2.508 178.318 176.117 -0.511 0.000 1.085 221 I CA 1.040 62.115 61.300 -0.375 0.000 1.347 221 I CB -0.398 37.308 38.000 -0.490 0.000 1.044 221 I HN 0.189 nan 8.210 nan 0.000 0.408 222 A N -0.009 122.597 122.820 -0.358 0.000 1.902 222 A HA -0.197 4.126 4.320 0.006 0.000 0.217 222 A C 2.488 179.947 177.584 -0.208 0.000 1.181 222 A CA 2.221 54.111 52.037 -0.246 0.000 0.623 222 A CB -0.730 18.210 19.000 -0.101 0.000 0.818 222 A HN 0.398 nan 8.150 nan 0.000 0.443 223 S N -1.392 114.134 115.700 -0.290 0.000 2.356 223 S HA -0.143 4.331 4.470 0.006 0.000 0.223 223 S C 1.802 176.159 174.600 -0.405 0.000 1.032 223 S CA 1.648 59.649 58.200 -0.331 0.000 1.005 223 S CB -0.533 62.547 63.200 -0.199 0.000 0.867 223 S HN 0.681 nan 8.310 nan 0.000 0.449 224 Y N 1.363 121.405 120.300 -0.431 0.000 2.475 224 Y HA 0.205 4.758 4.550 0.006 0.000 0.289 224 Y C 2.461 178.030 175.900 -0.551 0.000 1.121 224 Y CA 0.232 58.044 58.100 -0.481 0.000 1.257 224 Y CB -0.582 37.535 38.460 -0.571 0.000 1.026 224 Y HN 0.249 nan 8.280 nan 0.000 0.555 225 A N 0.054 122.500 122.820 -0.624 0.000 1.877 225 A HA -0.198 4.125 4.320 0.006 0.000 0.216 225 A C 2.145 179.806 177.584 0.129 0.000 1.186 225 A CA 1.720 53.526 52.037 -0.386 0.000 0.620 225 A CB -1.043 17.431 19.000 -0.876 0.000 0.822 225 A HN 0.403 nan 8.150 nan 0.000 0.443 226 L N -0.700 120.635 121.223 0.187 0.000 2.012 226 L HA -0.138 4.205 4.340 0.006 0.000 0.210 226 L C 2.234 179.139 176.870 0.059 0.000 1.073 226 L CA 2.150 57.099 54.840 0.181 0.000 0.748 226 L CB -0.788 41.224 42.059 -0.078 0.000 0.891 226 L HN 0.333 nan 8.230 nan 0.000 0.431 227 L N -0.709 120.495 121.223 -0.033 0.000 2.042 227 L HA -0.210 4.134 4.340 0.006 0.000 0.210 227 L C 2.366 179.322 176.870 0.144 0.000 1.076 227 L CA 2.553 57.397 54.840 0.006 0.000 0.749 227 L CB -1.277 40.766 42.059 -0.028 0.000 0.893 227 L HN 0.400 nan 8.230 nan 0.000 0.432 228 T N -1.525 113.171 114.554 0.237 0.000 2.708 228 T HA -0.227 4.127 4.350 0.006 0.000 0.266 228 T C 1.726 176.552 174.700 0.211 0.000 1.037 228 T CA 1.859 64.138 62.100 0.299 0.000 1.146 228 T CB -0.569 68.477 68.868 0.296 0.000 0.865 228 T HN 0.315 nan 8.240 nan 0.000 0.435 229 Y N 1.261 121.644 120.300 0.138 0.000 2.081 229 Y HA -0.180 4.373 4.550 0.006 0.000 0.280 229 Y C 2.620 178.590 175.900 0.117 0.000 1.163 229 Y CA 1.485 59.671 58.100 0.144 0.000 1.135 229 Y CB -0.488 38.075 38.460 0.171 0.000 0.970 229 Y HN 0.156 nan 8.280 nan 0.000 0.498 230 M N -0.819 118.873 119.600 0.154 0.000 2.065 230 M HA -0.261 4.223 4.480 0.006 0.000 0.259 230 M C 2.129 178.553 176.300 0.208 0.000 1.069 230 M CA 1.850 57.119 55.300 -0.051 0.000 1.110 230 M CB -0.580 31.820 32.600 -0.333 0.000 1.328 230 M HN 0.236 nan 8.290 nan 0.000 0.405 231 I N 0.007 120.646 120.570 0.115 0.000 2.226 231 I HA -0.249 3.925 4.170 0.006 0.000 0.245 231 I C 2.749 178.909 176.117 0.071 0.000 1.100 231 I CA 1.112 62.442 61.300 0.049 0.000 1.374 231 I CB -0.736 37.165 38.000 -0.166 0.000 1.057 231 I HN 0.275 nan 8.210 nan 0.000 0.413 232 A N 0.385 123.253 122.820 0.082 0.000 1.892 232 A HA -0.317 4.006 4.320 0.006 0.000 0.218 232 A C 2.370 180.019 177.584 0.109 0.000 1.188 232 A CA 2.047 54.118 52.037 0.057 0.000 0.631 232 A CB -1.223 17.775 19.000 -0.004 0.000 0.822 232 A HN 0.525 nan 8.150 nan 0.000 0.447 233 H N 0.002 119.143 119.070 0.119 0.000 2.290 233 H HA -0.111 4.449 4.556 0.006 0.000 0.298 233 H C 2.042 177.450 175.328 0.134 0.000 1.087 233 H CA 2.174 58.324 56.048 0.170 0.000 1.291 233 H CB -0.212 29.749 29.762 0.333 0.000 1.369 233 H HN 0.478 nan 8.280 nan 0.000 0.492 234 I N 0.817 121.543 120.570 0.259 0.000 2.264 234 I HA -0.230 3.943 4.170 0.006 0.000 0.248 234 I C 2.259 178.375 176.117 -0.002 0.000 1.111 234 I CA 1.821 63.188 61.300 0.113 0.000 1.382 234 I CB -0.365 37.717 38.000 0.136 0.000 1.060 234 I HN 0.391 nan 8.210 nan 0.000 0.418 235 T N -2.484 112.070 114.554 -0.000 0.000 3.086 235 T HA 0.327 4.681 4.350 0.006 0.000 0.250 235 T C 1.413 176.087 174.700 -0.043 0.000 1.074 235 T CA 0.350 62.431 62.100 -0.031 0.000 0.988 235 T CB 0.551 69.398 68.868 -0.035 0.000 0.988 235 T HN 0.521 nan 8.240 nan 0.000 0.530 236 G N 1.204 109.968 108.800 -0.059 0.000 2.147 236 G HA2 -0.196 3.768 3.960 0.006 0.000 0.244 236 G HA3 -0.196 3.768 3.960 0.006 0.000 0.244 236 G C -0.163 174.712 174.900 -0.042 0.000 1.005 236 G CA 0.306 45.365 45.100 -0.068 0.000 0.713 236 G HN 0.622 nan 8.290 nan 0.000 0.515 237 L N -0.603 120.603 121.223 -0.027 0.000 2.331 237 L HA 0.614 4.958 4.340 0.006 0.000 0.268 237 L C 0.351 177.209 176.870 -0.020 0.000 1.015 237 L CA -1.244 53.586 54.840 -0.017 0.000 0.807 237 L CB 1.236 43.290 42.059 -0.008 0.000 1.293 237 L HN 0.006 nan 8.230 nan 0.000 0.451 238 Q N 1.045 120.833 119.800 -0.021 0.000 2.241 238 Q HA 0.369 4.713 4.340 0.006 0.000 0.254 238 Q C -2.374 173.589 176.000 -0.061 0.000 0.917 238 Q CA -2.022 53.757 55.803 -0.041 0.000 0.919 238 Q CB 1.431 30.158 28.738 -0.017 0.000 1.237 238 Q HN 0.199 nan 8.270 nan 0.000 0.434 239 P HA -0.023 nan 4.420 nan 0.000 0.265 239 P C 0.088 177.364 177.300 -0.041 0.000 1.193 239 P CA 0.384 63.384 63.100 -0.166 0.000 0.765 239 P CB 0.732 32.120 31.700 -0.520 0.000 0.823 240 G N 2.486 111.307 108.800 0.036 0.000 2.601 240 G HA2 0.154 4.118 3.960 0.006 0.000 0.214 240 G HA3 0.154 4.118 3.960 0.006 0.000 0.214 240 G C -0.550 174.404 174.900 0.090 0.000 2.067 240 G CA 0.031 45.174 45.100 0.071 0.000 0.774 240 G HN 0.399 nan 8.290 nan 0.000 0.729 241 D N -0.569 119.896 120.400 0.110 0.000 2.433 241 D HA 0.438 5.081 4.640 0.006 0.000 0.236 241 D C -1.640 174.777 176.300 0.195 0.000 1.026 241 D CA -0.371 53.701 54.000 0.120 0.000 0.884 241 D CB 2.740 43.565 40.800 0.041 0.000 1.384 241 D HN 0.072 nan 8.370 nan 0.000 0.477 242 F N 1.863 121.859 119.950 0.076 0.000 2.388 242 F HA 0.355 4.885 4.527 0.006 0.000 0.358 242 F C -1.064 174.810 175.800 0.122 0.000 1.122 242 F CA -0.768 57.284 58.000 0.086 0.000 1.056 242 F CB 0.888 39.938 39.000 0.084 0.000 1.155 242 F HN -0.041 nan 8.300 nan 0.000 0.461 243 V N 6.354 125.926 119.914 -0.569 0.000 2.370 243 V HA 0.200 4.324 4.120 0.006 0.000 0.279 243 V C -0.778 174.847 176.094 -0.782 0.000 1.029 243 V CA -0.631 61.348 62.300 -0.535 0.000 0.870 243 V CB 0.832 32.479 31.823 -0.294 0.000 0.984 243 V HN 0.722 nan 8.190 nan 0.000 0.451 244 H N 3.014 121.654 119.070 -0.717 0.000 2.581 244 H HA 0.541 5.100 4.556 0.006 0.000 0.308 244 H C -0.301 174.871 175.328 -0.261 0.000 1.040 244 H CA -0.153 55.584 56.048 -0.519 0.000 1.231 244 H CB 1.191 30.837 29.762 -0.193 0.000 1.396 244 H HN 0.637 nan 8.280 nan 0.000 0.467 245 T N 6.906 121.171 114.554 -0.481 0.000 2.771 245 T HA 0.397 4.750 4.350 0.006 0.000 0.281 245 T C -0.078 174.194 174.700 -0.713 0.000 0.982 245 T CA -0.653 61.152 62.100 -0.492 0.000 0.978 245 T CB 0.504 69.216 68.868 -0.261 0.000 0.930 245 T HN 0.429 nan 8.240 nan 0.000 0.447 246 L N 2.192 123.041 121.223 -0.624 0.000 2.325 246 L HA 0.622 4.966 4.340 0.006 0.000 0.278 246 L C 1.348 177.913 176.870 -0.508 0.000 1.023 246 L CA -0.581 53.939 54.840 -0.534 0.000 0.811 246 L CB 1.567 43.425 42.059 -0.336 0.000 1.249 246 L HN 0.811 nan 8.230 nan 0.000 0.431 247 G N 0.319 108.868 108.800 -0.418 0.000 2.672 247 G HA2 -0.088 3.875 3.960 0.006 0.000 0.200 247 G HA3 -0.088 3.875 3.960 0.006 0.000 0.200 247 G C -0.090 174.862 174.900 0.087 0.000 1.819 247 G CA -0.013 44.980 45.100 -0.179 0.000 0.902 247 G HN 0.582 nan 8.290 nan 0.000 0.512 248 D N 1.761 122.327 120.400 0.277 0.000 2.374 248 D HA 0.448 5.092 4.640 0.006 0.000 0.240 248 D C -0.007 176.447 176.300 0.258 0.000 1.229 248 D CA -0.269 53.925 54.000 0.324 0.000 0.895 248 D CB 0.600 41.558 40.800 0.264 0.000 1.046 248 D HN 0.278 nan 8.370 nan 0.000 0.498 249 A N 5.700 128.609 122.820 0.148 0.000 2.302 249 A HA 0.434 4.757 4.320 0.006 0.000 0.295 249 A C -0.134 177.496 177.584 0.076 0.000 1.235 249 A CA -0.474 51.589 52.037 0.043 0.000 0.876 249 A CB 0.228 19.237 19.000 0.015 0.000 1.133 249 A HN 0.736 nan 8.150 nan 0.000 0.533 250 H N 0.591 119.648 119.070 -0.023 0.000 2.928 250 H HA 0.690 5.250 4.556 0.006 0.000 0.371 250 H C -1.821 173.433 175.328 -0.123 0.000 1.186 250 H CA -1.218 54.770 56.048 -0.099 0.000 1.134 250 H CB 1.381 31.027 29.762 -0.194 0.000 1.824 250 H HN 0.396 nan 8.280 nan 0.000 0.554 251 I N 2.545 123.112 120.570 -0.006 0.000 2.418 251 I HA 0.137 4.311 4.170 0.006 0.000 0.287 251 I C -0.680 175.411 176.117 -0.044 0.000 1.008 251 I CA -0.847 60.456 61.300 0.005 0.000 1.104 251 I CB 1.097 39.123 38.000 0.043 0.000 1.264 251 I HN 0.421 nan 8.210 nan 0.000 0.438 252 Y N 5.589 125.915 120.300 0.043 0.000 2.610 252 Y HA -0.001 4.554 4.550 0.009 0.000 0.332 252 Y C 1.417 177.247 175.900 -0.118 0.000 1.201 252 Y CA 0.209 58.240 58.100 -0.115 0.000 1.465 252 Y CB 0.493 38.731 38.460 -0.370 0.000 1.283 252 Y HN 0.524 nan 8.280 nan 0.000 0.563 253 L N 1.920 123.208 121.223 0.109 0.000 2.089 253 L HA -0.357 3.987 4.340 0.006 0.000 0.213 253 L C 2.114 179.011 176.870 0.044 0.000 1.079 253 L CA 1.833 56.708 54.840 0.059 0.000 0.758 253 L CB -0.390 41.700 42.059 0.051 0.000 0.891 253 L HN 0.769 nan 8.230 nan 0.000 0.433 254 N N -0.519 118.183 118.700 0.003 0.000 2.453 254 N HA -0.225 4.519 4.740 0.006 0.000 0.183 254 N C 1.294 176.899 175.510 0.158 0.000 1.041 254 N CA 1.412 54.480 53.050 0.030 0.000 0.900 254 N CB -0.671 37.817 38.487 0.001 0.000 0.961 254 N HN 0.569 nan 8.380 nan 0.000 0.443 255 H N -0.384 118.758 119.070 0.119 0.000 2.539 255 H HA 0.322 4.881 4.556 0.006 0.000 0.269 255 H C 1.701 177.072 175.328 0.073 0.000 0.980 255 H CA -0.397 55.712 56.048 0.102 0.000 1.152 255 H CB 0.510 30.354 29.762 0.137 0.000 1.407 255 H HN 0.107 nan 8.280 nan 0.000 0.564 256 I N 1.056 121.722 120.570 0.161 0.000 2.163 256 I HA -0.249 3.925 4.170 0.006 0.000 0.243 256 I C 2.126 178.287 176.117 0.074 0.000 1.085 256 I CA 1.240 62.597 61.300 0.095 0.000 1.347 256 I CB -0.047 37.987 38.000 0.057 0.000 1.044 256 I HN 0.329 nan 8.210 nan 0.000 0.408 257 E N 0.547 120.790 120.200 0.071 0.000 2.047 257 E HA -0.142 4.212 4.350 0.006 0.000 0.191 257 E C -0.124 176.504 176.600 0.048 0.000 0.987 257 E CA 1.290 57.719 56.400 0.048 0.000 0.799 257 E CB -1.742 27.982 29.700 0.041 0.000 0.752 257 E HN 0.396 nan 8.360 nan 0.000 0.449 258 P HA -0.137 nan 4.420 nan 0.000 0.216 258 P C 1.691 179.018 177.300 0.044 0.000 1.153 258 P CA 1.099 64.228 63.100 0.048 0.000 0.858 258 P CB -0.108 31.623 31.700 0.051 0.000 0.789 259 L N -0.843 120.418 121.223 0.064 0.000 2.093 259 L HA -0.167 4.176 4.340 0.006 0.000 0.208 259 L C 2.354 179.239 176.870 0.025 0.000 1.085 259 L CA 1.525 56.397 54.840 0.054 0.000 0.755 259 L CB -0.743 41.356 42.059 0.067 0.000 0.904 259 L HN -0.037 nan 8.230 nan 0.000 0.435 260 K N 0.261 120.674 120.400 0.022 0.000 2.074 260 K HA -0.196 4.128 4.320 0.006 0.000 0.209 260 K C 2.026 178.624 176.600 -0.003 0.000 1.048 260 K CA 1.485 57.775 56.287 0.006 0.000 0.926 260 K CB -0.249 32.255 32.500 0.007 0.000 0.713 260 K HN 0.276 nan 8.250 nan 0.000 0.444 261 I N 0.765 121.336 120.570 0.001 0.000 2.233 261 I HA -0.258 3.916 4.170 0.006 0.000 0.243 261 I C 2.748 178.847 176.117 -0.030 0.000 1.093 261 I CA 1.055 62.348 61.300 -0.013 0.000 1.380 261 I CB -0.197 37.799 38.000 -0.006 0.000 1.067 261 I HN 0.209 nan 8.210 nan 0.000 0.413 262 Q N 0.913 120.704 119.800 -0.015 0.000 2.112 262 Q HA -0.231 4.112 4.340 0.006 0.000 0.206 262 Q C 2.344 178.324 176.000 -0.033 0.000 0.987 262 Q CA 1.647 57.438 55.803 -0.021 0.000 0.858 262 Q CB -0.117 28.646 28.738 0.041 0.000 0.905 262 Q HN 0.499 nan 8.270 nan 0.000 0.420 263 L N 0.228 121.441 121.223 -0.016 0.000 2.353 263 L HA -0.203 4.140 4.340 0.006 0.000 0.220 263 L C 2.002 178.848 176.870 -0.040 0.000 1.133 263 L CA 1.002 55.830 54.840 -0.021 0.000 0.798 263 L CB -0.086 41.960 42.059 -0.021 0.000 0.922 263 L HN 0.327 nan 8.230 nan 0.000 0.445 264 Q N -0.546 119.221 119.800 -0.055 0.000 2.403 264 Q HA 0.070 4.413 4.340 0.006 0.000 0.203 264 Q C 0.059 176.001 176.000 -0.098 0.000 0.932 264 Q CA 0.032 55.798 55.803 -0.060 0.000 0.945 264 Q CB 0.414 29.123 28.738 -0.049 0.000 1.045 264 Q HN 0.421 nan 8.270 nan 0.000 0.511 265 R N 1.234 121.638 120.500 -0.159 0.000 2.349 265 R HA 0.220 4.564 4.340 0.006 0.000 0.299 265 R C -0.207 175.965 176.300 -0.213 0.000 1.027 265 R CA -0.275 55.636 56.100 -0.315 0.000 0.958 265 R CB 0.914 30.809 30.300 -0.675 0.000 1.047 265 R HN 0.012 nan 8.270 nan 0.000 0.468 266 E N 3.936 124.068 120.200 -0.113 0.000 2.194 266 E HA 0.190 4.543 4.350 0.006 0.000 0.284 266 E C -2.146 174.495 176.600 0.068 0.000 1.035 266 E CA -1.892 54.502 56.400 -0.010 0.000 0.836 266 E CB 1.258 30.981 29.700 0.039 0.000 1.070 266 E HN 0.237 nan 8.360 nan 0.000 0.401 267 P HA 0.041 nan 4.420 nan 0.000 0.267 267 P C -0.331 176.861 177.300 -0.181 0.000 1.200 267 P CA 0.126 63.062 63.100 -0.274 0.000 0.772 267 P CB 0.597 31.722 31.700 -0.959 0.000 0.855 268 R N 3.616 124.068 120.500 -0.080 0.000 2.500 268 R HA 0.442 4.786 4.340 0.006 0.000 0.277 268 R C -2.173 174.213 176.300 0.142 0.000 1.026 268 R CA -1.972 54.123 56.100 -0.009 0.000 1.058 268 R CB -0.448 29.810 30.300 -0.070 0.000 1.078 268 R HN 0.336 nan 8.270 nan 0.000 0.509 269 P HA -0.075 nan 4.420 nan 0.000 0.264 269 P C -0.602 176.806 177.300 0.181 0.000 1.183 269 P CA 0.352 63.531 63.100 0.131 0.000 0.763 269 P CB 0.308 32.050 31.700 0.070 0.000 0.807 270 F N 4.410 124.434 119.950 0.124 0.000 2.586 270 F HA 0.103 4.633 4.527 0.006 0.000 0.344 270 F C -1.075 174.776 175.800 0.084 0.000 1.188 270 F CA -1.461 56.608 58.000 0.116 0.000 1.359 270 F CB -1.030 37.983 39.000 0.022 0.000 1.129 270 F HN 0.318 nan 8.300 nan 0.000 0.609 271 P HA 0.165 nan 4.420 nan 0.000 0.289 271 P C -1.234 176.103 177.300 0.063 0.000 1.299 271 P CA -0.470 62.704 63.100 0.124 0.000 0.766 271 P CB 0.929 32.632 31.700 0.006 0.000 1.226 272 K N -0.388 119.997 120.400 -0.025 0.000 2.208 272 K HA 0.547 4.871 4.320 0.006 0.000 0.247 272 K C -0.704 175.753 176.600 -0.238 0.000 0.953 272 K CA -0.975 55.283 56.287 -0.048 0.000 0.837 272 K CB 1.297 33.802 32.500 0.007 0.000 1.131 272 K HN 0.262 nan 8.250 nan 0.000 0.431 273 L N 2.467 123.495 121.223 -0.325 0.000 2.287 273 L HA 0.304 4.648 4.340 0.006 0.000 0.287 273 L C -1.116 175.625 176.870 -0.215 0.000 1.022 273 L CA -0.330 54.184 54.840 -0.543 0.000 0.814 273 L CB 0.745 42.140 42.059 -1.107 0.000 1.217 273 L HN 0.331 nan 8.230 nan 0.000 0.420 274 K N 6.730 127.040 120.400 -0.150 0.000 2.185 274 K HA 0.498 4.822 4.320 0.006 0.000 0.269 274 K C -0.720 175.849 176.600 -0.051 0.000 0.987 274 K CA -0.338 55.921 56.287 -0.048 0.000 0.865 274 K CB 1.840 34.316 32.500 -0.041 0.000 1.090 274 K HN 0.604 nan 8.250 nan 0.000 0.450 275 I N 4.316 124.861 120.570 -0.042 0.000 2.315 275 I HA 0.135 4.309 4.170 0.006 0.000 0.291 275 I C 1.105 177.137 176.117 -0.141 0.000 1.006 275 I CA -0.390 60.797 61.300 -0.188 0.000 1.265 275 I CB 0.747 38.604 38.000 -0.238 0.000 1.387 275 I HN 0.374 nan 8.210 nan 0.000 0.475 276 L N 6.552 127.661 121.223 -0.191 0.000 2.592 276 L HA 0.212 4.556 4.340 0.006 0.000 0.227 276 L C 0.832 177.657 176.870 -0.076 0.000 1.127 276 L CA 0.199 54.977 54.840 -0.104 0.000 0.884 276 L CB -0.387 41.613 42.059 -0.098 0.000 1.065 276 L HN 0.684 nan 8.230 nan 0.000 0.457 277 R N -1.128 119.320 120.500 -0.087 0.000 2.747 277 R HA 0.414 4.758 4.340 0.006 0.000 0.272 277 R C -1.211 175.104 176.300 0.026 0.000 1.032 277 R CA -1.055 55.023 56.100 -0.036 0.000 0.896 277 R CB 0.961 31.225 30.300 -0.060 0.000 1.253 277 R HN -0.335 nan 8.270 nan 0.000 0.461 278 K N 1.361 121.795 120.400 0.057 0.000 2.316 278 K HA 0.309 4.632 4.320 0.006 0.000 0.289 278 K C -1.276 175.366 176.600 0.071 0.000 1.070 278 K CA -0.337 56.031 56.287 0.135 0.000 0.928 278 K CB 1.068 33.590 32.500 0.035 0.000 1.039 278 K HN 0.479 nan 8.250 nan 0.000 0.480 279 V N 4.781 124.820 119.914 0.208 0.000 2.483 279 V HA 0.284 4.407 4.120 0.006 0.000 0.295 279 V C 0.786 176.806 176.094 -0.123 0.000 1.035 279 V CA -0.556 61.644 62.300 -0.167 0.000 0.896 279 V CB 1.496 32.849 31.823 -0.783 0.000 0.986 279 V HN 0.903 nan 8.190 nan 0.000 0.447 280 E N 1.646 121.745 120.200 -0.170 0.000 2.389 280 E HA 0.103 4.457 4.350 0.006 0.000 0.199 280 E C 0.641 177.183 176.600 -0.097 0.000 0.978 280 E CA 0.479 56.815 56.400 -0.107 0.000 0.912 280 E CB 0.693 30.345 29.700 -0.081 0.000 0.907 280 E HN 0.930 nan 8.360 nan 0.000 0.494 281 T N -2.552 111.919 114.554 -0.139 0.000 2.906 281 T HA 0.266 4.619 4.350 0.006 0.000 0.295 281 T C 0.704 175.366 174.700 -0.064 0.000 1.075 281 T CA -0.784 61.275 62.100 -0.068 0.000 1.005 281 T CB 1.317 70.160 68.868 -0.041 0.000 1.136 281 T HN -0.060 nan 8.240 nan 0.000 0.498 282 I N 0.872 121.492 120.570 0.082 0.000 2.493 282 I HA -0.052 4.122 4.170 0.006 0.000 0.254 282 I C 1.673 177.941 176.117 0.252 0.000 1.160 282 I CA 1.436 62.896 61.300 0.267 0.000 1.445 282 I CB -0.406 37.724 38.000 0.218 0.000 1.086 282 I HN 0.706 nan 8.210 nan 0.000 0.433 283 D N -0.066 120.406 120.400 0.120 0.000 2.178 283 D HA -0.210 4.434 4.640 0.006 0.000 0.202 283 D C 1.365 177.716 176.300 0.085 0.000 0.974 283 D CA 1.357 55.422 54.000 0.108 0.000 0.841 283 D CB -0.136 40.703 40.800 0.065 0.000 0.953 283 D HN 0.446 nan 8.370 nan 0.000 0.478 284 D N -0.749 119.645 120.400 -0.010 0.000 2.347 284 D HA -0.062 4.582 4.640 0.006 0.000 0.215 284 D C 0.088 176.342 176.300 -0.076 0.000 0.976 284 D CA -0.108 53.847 54.000 -0.076 0.000 0.884 284 D CB 0.018 40.722 40.800 -0.159 0.000 0.915 284 D HN -0.092 nan 8.370 nan 0.000 0.526 285 F N 1.217 121.207 119.950 0.067 0.000 2.563 285 F HA 0.247 4.777 4.527 0.006 0.000 0.363 285 F C 0.990 176.858 175.800 0.113 0.000 1.123 285 F CA 0.383 58.438 58.000 0.092 0.000 1.307 285 F CB 0.624 39.764 39.000 0.235 0.000 1.115 285 F HN -0.328 nan 8.300 nan 0.000 0.592 286 K N 1.073 121.665 120.400 0.321 0.000 2.443 286 K HA 0.421 4.745 4.320 0.006 0.000 0.251 286 K C 0.417 177.183 176.600 0.276 0.000 0.972 286 K CA -0.918 55.499 56.287 0.218 0.000 0.833 286 K CB 2.283 34.845 32.500 0.103 0.000 1.317 286 K HN 0.246 nan 8.250 nan 0.000 0.441 287 V N 1.472 121.490 119.914 0.174 0.000 2.370 287 V HA -0.274 3.850 4.120 0.006 0.000 0.252 287 V C 1.111 177.325 176.094 0.199 0.000 1.068 287 V CA 2.009 64.403 62.300 0.156 0.000 1.061 287 V CB -0.611 31.225 31.823 0.022 0.000 0.656 287 V HN 0.726 nan 8.190 nan 0.000 0.455 288 E N -0.357 119.912 120.200 0.113 0.000 2.511 288 E HA -0.065 4.288 4.350 0.006 0.000 0.196 288 E C 1.275 177.884 176.600 0.016 0.000 1.066 288 E CA 0.419 56.859 56.400 0.066 0.000 0.871 288 E CB -0.367 29.351 29.700 0.030 0.000 0.863 288 E HN 0.548 nan 8.360 nan 0.000 0.520 289 D N -0.262 120.119 120.400 -0.032 0.000 2.355 289 D HA 0.023 4.666 4.640 0.006 0.000 0.218 289 D C -0.472 175.521 176.300 -0.511 0.000 1.004 289 D CA 0.467 54.288 54.000 -0.300 0.000 0.880 289 D CB 0.126 40.668 40.800 -0.430 0.000 0.911 289 D HN 0.150 nan 8.370 nan 0.000 0.528 290 F N 0.335 120.287 119.950 0.004 0.000 2.532 290 F HA 0.377 4.908 4.527 0.007 0.000 0.321 290 F C 0.239 176.022 175.800 -0.029 0.000 1.089 290 F CA -0.997 56.989 58.000 -0.024 0.000 0.926 290 F CB 1.999 41.002 39.000 0.005 0.000 1.168 290 F HN -0.421 nan 8.300 nan 0.000 0.459 291 Q N 3.413 123.254 119.800 0.068 0.000 2.274 291 Q HA 0.442 4.786 4.340 0.006 0.000 0.268 291 Q C -1.644 174.221 176.000 -0.225 0.000 1.015 291 Q CA -0.643 55.131 55.803 -0.047 0.000 0.775 291 Q CB 1.621 30.331 28.738 -0.047 0.000 1.256 291 Q HN 0.548 nan 8.270 nan 0.000 0.442 292 I N 3.777 124.120 120.570 -0.379 0.000 2.396 292 I HA 0.182 4.356 4.170 0.006 0.000 0.289 292 I C -0.040 175.907 176.117 -0.283 0.000 1.056 292 I CA 0.249 61.204 61.300 -0.574 0.000 1.365 292 I CB 1.042 38.478 38.000 -0.940 0.000 1.407 292 I HN 0.716 nan 8.210 nan 0.000 0.509 293 E N 4.085 124.153 120.200 -0.220 0.000 2.151 293 E HA 0.471 4.825 4.350 0.006 0.000 0.275 293 E C 0.546 177.123 176.600 -0.038 0.000 0.936 293 E CA -0.442 55.900 56.400 -0.097 0.000 0.777 293 E CB 1.534 31.191 29.700 -0.071 0.000 1.108 293 E HN 0.825 nan 8.360 nan 0.000 0.401 294 G N 2.921 111.722 108.800 0.003 0.000 2.225 294 G HA2 -0.308 3.656 3.960 0.006 0.000 0.264 294 G HA3 -0.308 3.656 3.960 0.006 0.000 0.264 294 G C -0.662 174.302 174.900 0.106 0.000 1.060 294 G CA -0.008 45.114 45.100 0.038 0.000 0.833 294 G HN 0.493 nan 8.290 nan 0.000 0.498 295 Y N 1.314 121.576 120.300 -0.064 0.000 2.404 295 Y HA 0.548 5.101 4.550 0.006 0.000 0.344 295 Y C 0.124 176.007 175.900 -0.030 0.000 0.995 295 Y CA -1.800 56.271 58.100 -0.049 0.000 1.201 295 Y CB 0.734 39.131 38.460 -0.106 0.000 1.151 295 Y HN 0.157 nan 8.280 nan 0.000 0.517 296 N N 8.582 127.134 118.700 -0.248 0.000 2.757 296 N HA 0.192 4.936 4.740 0.006 0.000 0.296 296 N C -3.050 172.221 175.510 -0.400 0.000 1.874 296 N CA -1.115 51.759 53.050 -0.292 0.000 0.885 296 N CB 1.021 39.419 38.487 -0.147 0.000 1.242 296 N HN 0.441 nan 8.380 nan 0.000 0.488 297 P HA 0.072 nan 4.420 nan 0.000 0.274 297 P C 0.012 177.174 177.300 -0.230 0.000 1.231 297 P CA 0.076 62.942 63.100 -0.391 0.000 0.790 297 P CB 0.905 32.324 31.700 -0.468 0.000 0.951 298 H N 2.331 121.340 119.070 -0.100 0.000 3.038 298 H HA 0.040 4.600 4.556 0.006 0.000 0.338 298 H C -1.513 173.781 175.328 -0.055 0.000 1.041 298 H CA -0.272 55.738 56.048 -0.063 0.000 1.394 298 H CB -0.322 29.419 29.762 -0.034 0.000 1.357 298 H HN 0.371 nan 8.280 nan 0.000 0.600 299 P HA 0.004 nan 4.420 nan 0.000 0.269 299 P C -0.467 176.861 177.300 0.047 0.000 1.209 299 P CA -0.203 62.913 63.100 0.027 0.000 0.776 299 P CB 0.551 32.260 31.700 0.013 0.000 0.876 300 T N 3.408 117.979 114.554 0.028 0.000 2.733 300 T HA 0.378 4.732 4.350 0.006 0.000 0.294 300 T C 0.449 175.162 174.700 0.021 0.000 0.956 300 T CA -0.356 61.762 62.100 0.029 0.000 0.987 300 T CB 0.288 69.170 68.868 0.024 0.000 0.920 300 T HN 0.333 nan 8.240 nan 0.000 0.470 301 I N 3.394 123.977 120.570 0.021 0.000 2.352 301 I HA 0.356 4.530 4.170 0.006 0.000 0.290 301 I C 0.173 176.296 176.117 0.010 0.000 1.036 301 I CA -0.372 60.937 61.300 0.014 0.000 1.336 301 I CB 0.343 38.351 38.000 0.014 0.000 1.407 301 I HN 0.416 nan 8.210 nan 0.000 0.497 302 K N 7.834 128.237 120.400 0.005 0.000 2.138 302 K HA 0.561 4.884 4.320 0.006 0.000 0.263 302 K C -1.131 175.462 176.600 -0.011 0.000 0.965 302 K CA -0.666 55.618 56.287 -0.005 0.000 0.868 302 K CB 1.101 33.597 32.500 -0.008 0.000 1.083 302 K HN 0.631 nan 8.250 nan 0.000 0.443 303 M N 4.472 124.046 119.600 -0.044 0.000 2.072 303 M HA 0.181 4.665 4.480 0.006 0.000 0.331 303 M C -0.596 175.695 176.300 -0.015 0.000 1.004 303 M CA -0.726 54.529 55.300 -0.074 0.000 0.952 303 M CB 1.442 33.847 32.600 -0.326 0.000 1.511 303 M HN 0.571 nan 8.290 nan 0.000 0.422 304 E N 3.000 123.241 120.200 0.068 0.000 2.529 304 E HA 0.145 4.499 4.350 0.006 0.000 0.259 304 E C -0.705 175.990 176.600 0.159 0.000 0.966 304 E CA 0.185 56.633 56.400 0.079 0.000 0.937 304 E CB 0.298 30.039 29.700 0.068 0.000 0.923 304 E HN 0.565 nan 8.360 nan 0.000 0.468 305 M N 2.053 121.690 119.600 0.062 0.000 2.245 305 M HA 0.104 4.588 4.480 0.006 0.000 0.312 305 M C 0.590 176.862 176.300 -0.046 0.000 1.070 305 M CA 0.875 56.196 55.300 0.036 0.000 1.162 305 M CB 0.598 33.175 32.600 -0.039 0.000 1.448 305 M HN 0.813 nan 8.290 nan 0.000 0.446 306 A N 1.700 124.405 122.820 -0.190 0.000 2.665 306 A HA 0.500 4.824 4.320 0.006 0.000 0.268 306 A C -0.286 176.903 177.584 -0.658 0.000 1.044 306 A CA -0.326 51.434 52.037 -0.461 0.000 0.993 306 A CB 0.508 19.082 19.000 -0.710 0.000 1.229 306 A HN 0.574 nan 8.150 nan 0.000 0.576 307 V N 0.000 119.686 119.914 -0.380 0.000 2.409 307 V HA 0.000 4.124 4.120 0.006 0.000 0.244 307 V CA 0.000 62.143 62.300 -0.262 0.000 1.235 307 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 307 V HN 0.000 nan 8.190 nan 0.000 0.556