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 3pqa_1_B DATA FIRST_RESID 8 DATA SEQUENCE WINREDMDVI NPYSLEVIKK IPALSREEAK EAIDTAEKYK EVMKNLPITK DATA SEQUENCE RYNILMNIAK QIKEKKEELA KILAIDAGKP IKQARVEVER SIGTFKLAAF DATA SEQUENCE YVKEHRDEVI PSDDRLIFTR REPVGIVGAI TPFNFPLNLS AHKIAPAIAT DATA SEQUENCE GNVIVHHPSS KAPLVCIELA KIIENALKKY NVPLGVYNLL TGAGEVVGDE DATA SEQUENCE IVVNEKVNMI SFTGSSKVGE LITKKAGFKK IALELGGVNP NIVLKDADLN DATA SEQUENCE KAVNALIKGS FIYAGQVCIS VGMILVDESI ADKFIEMFVN KAKVLNVGNP DATA SEQUENCE LDEKTDVGPL ISVEHAEWVE KVVEKAIDEG GKLLLGGKRD KALFYPTILE DATA SEQUENCE VDRDNILCKT ETFAPVIPII RTNEEEMIDI ANSTEYGLHS AIFTNDINKS DATA SEQUENCE LKFAENLEFG GVVINDSSLF RQDNMPFGGV KKSGLGREGV KYAMEEMSNI DATA SEQUENCE KTIIISKA 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.526 176.519 0.011 0.000 1.175 8 W CA 0.000 57.352 57.345 0.011 0.000 1.226 8 W CB 0.000 29.467 29.460 0.012 0.000 1.126 9 I N 2.410 122.692 120.570 -0.480 0.000 2.423 9 I HA -0.238 3.937 4.170 0.008 0.000 0.254 9 I C 1.390 177.449 176.117 -0.098 0.000 1.151 9 I CA 2.171 63.308 61.300 -0.271 0.000 1.421 9 I CB -0.574 37.193 38.000 -0.388 0.000 1.079 9 I HN 0.230 nan 8.210 nan 0.000 0.431 10 N N 0.065 118.711 118.700 -0.090 0.000 2.467 10 N HA 0.047 4.792 4.740 0.008 0.000 0.184 10 N C 0.257 175.771 175.510 0.006 0.000 1.106 10 N CA -0.105 52.922 53.050 -0.039 0.000 0.892 10 N CB 0.217 38.676 38.487 -0.047 0.000 0.969 10 N HN 0.188 nan 8.380 nan 0.000 0.454 11 R N 1.420 121.945 120.500 0.041 0.000 2.590 11 R HA 0.084 4.429 4.340 0.008 0.000 0.274 11 R C -0.356 175.974 176.300 0.051 0.000 1.061 11 R CA 0.521 56.657 56.100 0.060 0.000 1.081 11 R CB 0.453 30.813 30.300 0.101 0.000 0.984 11 R HN 0.251 nan 8.270 nan 0.000 0.448 12 E N 2.043 122.267 120.200 0.041 0.000 2.546 12 E HA 0.075 4.430 4.350 0.008 0.000 0.227 12 E C -0.528 176.095 176.600 0.037 0.000 1.009 12 E CA -0.252 56.169 56.400 0.035 0.000 0.813 12 E CB 0.871 30.586 29.700 0.025 0.000 1.269 12 E HN 0.478 nan 8.360 nan 0.000 0.432 13 D N 1.143 121.570 120.400 0.044 0.000 2.323 13 D HA 0.056 4.701 4.640 0.008 0.000 0.218 13 D C 0.392 176.714 176.300 0.036 0.000 0.973 13 D CA 0.716 54.741 54.000 0.042 0.000 0.890 13 D CB 0.686 41.515 40.800 0.049 0.000 1.011 13 D HN 0.312 nan 8.370 nan 0.000 0.499 14 M N 1.404 121.027 119.600 0.038 0.000 2.259 14 M HA 0.196 4.681 4.480 0.008 0.000 0.304 14 M C -1.619 174.700 176.300 0.032 0.000 1.019 14 M CA -0.696 54.626 55.300 0.036 0.000 0.922 14 M CB 2.247 34.873 32.600 0.043 0.000 1.600 14 M HN -0.348 nan 8.290 nan 0.000 0.433 15 D N 2.956 123.372 120.400 0.027 0.000 2.424 15 D HA 0.264 4.909 4.640 0.008 0.000 0.244 15 D C -0.820 175.495 176.300 0.024 0.000 1.134 15 D CA 0.282 54.296 54.000 0.024 0.000 0.881 15 D CB 1.157 41.969 40.800 0.020 0.000 1.191 15 D HN 0.275 nan 8.370 nan 0.000 0.445 16 V N 4.094 124.022 119.914 0.024 0.000 2.409 16 V HA 0.310 4.435 4.120 0.008 0.000 0.291 16 V C 0.009 176.118 176.094 0.024 0.000 1.020 16 V CA -0.855 61.460 62.300 0.025 0.000 0.848 16 V CB 1.556 33.395 31.823 0.026 0.000 0.990 16 V HN 0.337 nan 8.190 nan 0.000 0.430 17 I N 3.844 124.428 120.570 0.023 0.000 2.460 17 I HA 0.373 4.548 4.170 0.008 0.000 0.298 17 I C 0.238 176.376 176.117 0.034 0.000 0.989 17 I CA -0.574 60.740 61.300 0.024 0.000 1.173 17 I CB 1.700 39.709 38.000 0.015 0.000 1.338 17 I HN 0.579 nan 8.210 nan 0.000 0.456 18 N N 8.493 127.219 118.700 0.043 0.000 2.411 18 N HA 0.185 4.930 4.740 0.008 0.000 0.259 18 N C -1.853 173.701 175.510 0.073 0.000 1.103 18 N CA -1.676 51.414 53.050 0.065 0.000 0.954 18 N CB 1.552 40.084 38.487 0.075 0.000 1.085 18 N HN 0.286 nan 8.380 nan 0.000 0.485 19 P HA -0.085 nan 4.420 nan 0.000 0.233 19 P C 0.773 178.135 177.300 0.104 0.000 1.167 19 P CA 0.736 63.880 63.100 0.073 0.000 0.770 19 P CB 0.106 31.845 31.700 0.066 0.000 0.837 20 Y N 1.824 122.134 120.300 0.017 0.000 2.262 20 Y HA -0.067 4.488 4.550 0.008 0.000 0.295 20 Y C 2.536 178.445 175.900 0.014 0.000 1.121 20 Y CA 1.999 60.108 58.100 0.014 0.000 1.144 20 Y CB -0.308 38.160 38.460 0.012 0.000 1.043 20 Y HN -0.018 nan 8.280 nan 0.000 0.528 21 S N -0.858 114.878 115.700 0.060 0.000 2.503 21 S HA 0.068 4.543 4.470 0.008 0.000 0.217 21 S C 1.098 175.681 174.600 -0.028 0.000 0.999 21 S CA 0.620 58.812 58.200 -0.014 0.000 0.914 21 S CB -0.242 63.007 63.200 0.081 0.000 0.782 21 S HN 0.503 nan 8.310 nan 0.000 0.520 22 L N -0.201 121.020 121.223 -0.003 0.000 4.884 22 L HA -0.198 4.147 4.340 0.008 0.000 0.430 22 L C -0.160 176.715 176.870 0.009 0.000 1.087 22 L CA 0.687 55.526 54.840 -0.001 0.000 1.033 22 L CB -2.148 39.900 42.059 -0.019 0.000 2.030 22 L HN 0.457 nan 8.230 nan 0.000 0.762 23 E N 0.468 120.679 120.200 0.019 0.000 2.383 23 E HA 0.314 4.670 4.350 0.008 0.000 0.264 23 E C 0.175 176.789 176.600 0.024 0.000 1.050 23 E CA -0.529 55.883 56.400 0.021 0.000 0.896 23 E CB 1.568 31.284 29.700 0.027 0.000 0.982 23 E HN 0.004 nan 8.360 nan 0.000 0.424 24 V N 4.926 124.852 119.914 0.020 0.000 2.446 24 V HA -0.041 4.084 4.120 0.008 0.000 0.276 24 V C 1.319 177.426 176.094 0.022 0.000 1.030 24 V CA 0.461 62.774 62.300 0.020 0.000 1.033 24 V CB 0.077 31.911 31.823 0.018 0.000 0.993 24 V HN 0.655 nan 8.190 nan 0.000 0.477 25 I N 4.175 124.759 120.570 0.025 0.000 2.233 25 I HA -0.023 4.152 4.170 0.008 0.000 0.243 25 I C 1.119 177.248 176.117 0.021 0.000 1.093 25 I CA 1.215 62.530 61.300 0.025 0.000 1.380 25 I CB -0.076 37.940 38.000 0.027 0.000 1.067 25 I HN 0.774 nan 8.210 nan 0.000 0.413 26 K N -0.216 120.196 120.400 0.021 0.000 2.670 26 K HA 0.495 4.821 4.320 0.008 0.000 0.289 26 K C -1.353 175.260 176.600 0.022 0.000 1.045 26 K CA -1.030 55.268 56.287 0.020 0.000 0.834 26 K CB 1.264 33.775 32.500 0.018 0.000 1.531 26 K HN -0.263 nan 8.250 nan 0.000 0.376 27 K N 1.119 121.532 120.400 0.022 0.000 2.270 27 K HA 0.545 4.870 4.320 0.008 0.000 0.255 27 K C -0.627 175.991 176.600 0.030 0.000 0.936 27 K CA -0.804 55.499 56.287 0.026 0.000 0.809 27 K CB 1.658 34.172 32.500 0.025 0.000 1.131 27 K HN 0.621 nan 8.250 nan 0.000 0.427 28 I N -1.237 119.354 120.570 0.036 0.000 3.067 28 I HA 0.641 4.816 4.170 0.008 0.000 0.312 28 I C -2.777 173.376 176.117 0.059 0.000 1.073 28 I CA -3.303 58.023 61.300 0.044 0.000 1.016 28 I CB 2.100 40.124 38.000 0.041 0.000 1.227 28 I HN 0.274 nan 8.210 nan 0.000 0.456 29 P HA 0.246 nan 4.420 nan 0.000 0.271 29 P C -1.166 176.189 177.300 0.092 0.000 1.216 29 P CA -0.172 62.992 63.100 0.108 0.000 0.776 29 P CB 0.918 32.726 31.700 0.180 0.000 0.881 30 A N 3.721 126.588 122.820 0.079 0.000 2.310 30 A HA 0.485 4.810 4.320 0.008 0.000 0.304 30 A C -0.745 176.863 177.584 0.040 0.000 1.231 30 A CA -0.544 51.530 52.037 0.062 0.000 0.799 30 A CB -0.126 18.904 19.000 0.051 0.000 1.162 30 A HN 0.367 nan 8.150 nan 0.000 0.486 31 L N 2.343 123.578 121.223 0.019 0.000 2.426 31 L HA 0.290 4.635 4.340 0.008 0.000 0.271 31 L C 1.368 178.213 176.870 -0.042 0.000 1.169 31 L CA 0.732 55.548 54.840 -0.041 0.000 0.836 31 L CB 0.882 42.886 42.059 -0.091 0.000 1.112 31 L HN 0.816 nan 8.230 nan 0.000 0.465 32 S N 3.068 118.733 115.700 -0.057 0.000 2.614 32 S HA 0.236 4.711 4.470 0.008 0.000 0.265 32 S C 1.250 175.809 174.600 -0.068 0.000 1.303 32 S CA -0.393 57.776 58.200 -0.051 0.000 1.000 32 S CB 0.615 63.788 63.200 -0.045 0.000 0.935 32 S HN 0.661 nan 8.310 nan 0.000 0.551 33 R N 0.526 120.992 120.500 -0.057 0.000 2.105 33 R HA -0.155 4.190 4.340 0.008 0.000 0.239 33 R C 1.628 177.887 176.300 -0.068 0.000 1.135 33 R CA 2.006 58.069 56.100 -0.061 0.000 0.967 33 R CB -0.452 29.819 30.300 -0.049 0.000 0.861 33 R HN 0.813 nan 8.270 nan 0.000 0.442 34 E N 0.324 120.484 120.200 -0.066 0.000 2.106 34 E HA -0.153 4.202 4.350 0.008 0.000 0.192 34 E C 1.751 178.287 176.600 -0.105 0.000 0.984 34 E CA 1.477 57.835 56.400 -0.070 0.000 0.806 34 E CB 0.011 29.678 29.700 -0.055 0.000 0.750 34 E HN 0.493 nan 8.360 nan 0.000 0.458 35 E N 0.277 120.395 120.200 -0.137 0.000 2.107 35 E HA -0.076 4.279 4.350 0.008 0.000 0.191 35 E C 2.040 178.503 176.600 -0.228 0.000 0.982 35 E CA 0.767 57.029 56.400 -0.231 0.000 0.809 35 E CB -0.110 29.418 29.700 -0.287 0.000 0.756 35 E HN 0.269 nan 8.360 nan 0.000 0.459 36 A N 1.892 124.618 122.820 -0.156 0.000 1.877 36 A HA -0.249 4.077 4.320 0.008 0.000 0.216 36 A C 1.954 179.480 177.584 -0.098 0.000 1.186 36 A CA 1.548 53.514 52.037 -0.119 0.000 0.620 36 A CB -0.328 18.620 19.000 -0.086 0.000 0.822 36 A HN 0.045 nan 8.150 nan 0.000 0.443 37 K N -0.357 119.992 120.400 -0.086 0.000 2.032 37 K HA -0.203 4.122 4.320 0.008 0.000 0.209 37 K C 2.005 178.563 176.600 -0.070 0.000 1.048 37 K CA 1.824 58.071 56.287 -0.066 0.000 0.927 37 K CB -0.235 32.232 32.500 -0.056 0.000 0.712 37 K HN 0.648 nan 8.250 nan 0.000 0.441 38 E N 0.364 120.505 120.200 -0.099 0.000 2.077 38 E HA -0.175 4.181 4.350 0.008 0.000 0.193 38 E C 2.068 178.612 176.600 -0.092 0.000 0.989 38 E CA 0.985 57.325 56.400 -0.099 0.000 0.800 38 E CB -0.115 29.500 29.700 -0.141 0.000 0.746 38 E HN 0.338 nan 8.360 nan 0.000 0.452 39 A N 1.055 123.797 122.820 -0.131 0.000 1.933 39 A HA -0.178 4.147 4.320 0.008 0.000 0.218 39 A C 2.144 179.711 177.584 -0.028 0.000 1.175 39 A CA 1.123 53.105 52.037 -0.091 0.000 0.628 39 A CB -0.508 18.416 19.000 -0.127 0.000 0.814 39 A HN 0.145 nan 8.150 nan 0.000 0.444 40 I N -0.429 120.121 120.570 -0.033 0.000 2.286 40 I HA -0.176 3.999 4.170 0.008 0.000 0.245 40 I C 1.813 177.931 176.117 0.002 0.000 1.104 40 I CA 1.160 62.455 61.300 -0.008 0.000 1.397 40 I CB -0.379 37.612 38.000 -0.014 0.000 1.072 40 I HN 0.212 nan 8.210 nan 0.000 0.417 41 D N 0.576 120.968 120.400 -0.012 0.000 2.123 41 D HA -0.160 4.485 4.640 0.008 0.000 0.196 41 D C 2.205 178.505 176.300 -0.001 0.000 0.992 41 D CA 1.704 55.696 54.000 -0.012 0.000 0.833 41 D CB -0.399 40.388 40.800 -0.022 0.000 0.954 41 D HN 0.261 nan 8.370 nan 0.000 0.455 42 T N 0.728 115.295 114.554 0.021 0.000 2.777 42 T HA -0.083 4.272 4.350 0.008 0.000 0.266 42 T C 2.045 176.832 174.700 0.145 0.000 1.040 42 T CA 1.442 63.583 62.100 0.070 0.000 1.141 42 T CB -0.334 68.604 68.868 0.117 0.000 0.868 42 T HN 0.196 nan 8.240 nan 0.000 0.444 43 A N 1.493 124.401 122.820 0.147 0.000 1.917 43 A HA -0.217 4.108 4.320 0.008 0.000 0.219 43 A C 2.178 179.849 177.584 0.144 0.000 1.182 43 A CA 2.124 54.272 52.037 0.185 0.000 0.633 43 A CB -0.730 18.329 19.000 0.099 0.000 0.819 43 A HN 0.628 nan 8.150 nan 0.000 0.448 44 E N -0.078 120.158 120.200 0.060 0.000 2.160 44 E HA -0.222 4.133 4.350 0.008 0.000 0.195 44 E C 1.776 178.364 176.600 -0.020 0.000 0.991 44 E CA 1.437 57.850 56.400 0.021 0.000 0.810 44 E CB -0.107 29.591 29.700 -0.003 0.000 0.742 44 E HN 0.656 nan 8.360 nan 0.000 0.466 45 K N -0.674 119.668 120.400 -0.097 0.000 2.362 45 K HA -0.135 4.190 4.320 0.008 0.000 0.200 45 K C 0.785 177.162 176.600 -0.371 0.000 1.046 45 K CA 0.840 56.964 56.287 -0.271 0.000 0.952 45 K CB 0.066 32.313 32.500 -0.422 0.000 0.753 45 K HN 0.275 nan 8.250 nan 0.000 0.466 46 Y N 0.412 120.731 120.300 0.032 0.000 2.507 46 Y HA 0.155 4.710 4.550 0.008 0.000 0.254 46 Y C 1.317 177.240 175.900 0.039 0.000 1.171 46 Y CA -0.280 57.844 58.100 0.040 0.000 1.238 46 Y CB 0.324 38.815 38.460 0.051 0.000 1.148 46 Y HN -0.113 nan 8.280 nan 0.000 0.525 47 K N 0.240 120.715 120.400 0.124 0.000 2.063 47 K HA -0.173 4.152 4.320 0.008 0.000 0.208 47 K C 1.684 178.330 176.600 0.077 0.000 1.048 47 K CA 1.461 57.802 56.287 0.090 0.000 0.928 47 K CB 0.078 32.608 32.500 0.050 0.000 0.713 47 K HN 0.213 nan 8.250 nan 0.000 0.442 48 E N 0.601 120.837 120.200 0.060 0.000 2.072 48 E HA -0.136 4.219 4.350 0.008 0.000 0.191 48 E C 2.198 178.843 176.600 0.075 0.000 0.985 48 E CA 0.834 57.266 56.400 0.053 0.000 0.801 48 E CB -0.294 29.424 29.700 0.031 0.000 0.750 48 E HN 0.046 nan 8.360 nan 0.000 0.452 49 V N 1.381 121.361 119.914 0.111 0.000 2.255 49 V HA -0.286 3.839 4.120 0.008 0.000 0.247 49 V C 2.440 178.599 176.094 0.108 0.000 1.051 49 V CA 1.619 63.996 62.300 0.129 0.000 1.018 49 V CB -0.413 31.535 31.823 0.208 0.000 0.641 49 V HN 0.256 nan 8.190 nan 0.000 0.445 50 M N -0.302 119.369 119.600 0.117 0.000 2.117 50 M HA -0.146 4.339 4.480 0.008 0.000 0.262 50 M C 2.173 178.516 176.300 0.072 0.000 1.065 50 M CA 1.680 57.036 55.300 0.093 0.000 1.114 50 M CB -1.236 31.424 32.600 0.100 0.000 1.361 50 M HN 0.331 nan 8.290 nan 0.000 0.408 51 K N -0.242 120.199 120.400 0.068 0.000 2.152 51 K HA -0.152 4.173 4.320 0.008 0.000 0.206 51 K C 1.025 177.656 176.600 0.051 0.000 1.048 51 K CA 1.181 57.499 56.287 0.053 0.000 0.933 51 K CB 0.035 32.562 32.500 0.046 0.000 0.721 51 K HN 0.352 nan 8.250 nan 0.000 0.447 52 N N 0.704 119.437 118.700 0.055 0.000 2.236 52 N HA 0.003 4.748 4.740 0.008 0.000 0.196 52 N C -0.441 175.100 175.510 0.052 0.000 1.114 52 N CA -0.104 52.976 53.050 0.051 0.000 0.859 52 N CB 0.332 38.848 38.487 0.049 0.000 0.982 52 N HN 0.064 nan 8.380 nan 0.000 0.493 53 L N 2.897 124.154 121.223 0.056 0.000 2.513 53 L HA 0.155 4.500 4.340 0.008 0.000 0.272 53 L C -2.042 174.855 176.870 0.045 0.000 1.187 53 L CA -1.006 53.865 54.840 0.052 0.000 0.895 53 L CB 0.137 42.228 42.059 0.054 0.000 1.147 53 L HN -0.064 nan 8.230 nan 0.000 0.483 54 P HA 0.111 nan 4.420 nan 0.000 0.270 54 P C 1.169 178.489 177.300 0.033 0.000 1.223 54 P CA -0.126 62.994 63.100 0.033 0.000 0.785 54 P CB 0.587 32.302 31.700 0.026 0.000 0.923 55 I N 0.360 120.950 120.570 0.032 0.000 2.151 55 I HA -0.317 3.858 4.170 0.008 0.000 0.243 55 I C 1.952 178.092 176.117 0.039 0.000 1.080 55 I CA 1.920 63.244 61.300 0.039 0.000 1.339 55 I CB -0.774 37.237 38.000 0.019 0.000 1.039 55 I HN 0.414 nan 8.210 nan 0.000 0.409 56 T N 0.082 114.639 114.554 0.006 0.000 2.788 56 T HA -0.240 4.115 4.350 0.008 0.000 0.268 56 T C 1.912 176.617 174.700 0.009 0.000 1.044 56 T CA 1.547 63.648 62.100 0.001 0.000 1.139 56 T CB -0.172 68.682 68.868 -0.024 0.000 0.867 56 T HN 0.276 nan 8.240 nan 0.000 0.454 57 K N 0.783 121.173 120.400 -0.016 0.000 2.025 57 K HA -0.022 4.303 4.320 0.008 0.000 0.207 57 K C 2.544 179.085 176.600 -0.098 0.000 1.049 57 K CA 1.077 57.317 56.287 -0.078 0.000 0.933 57 K CB -0.010 32.485 32.500 -0.008 0.000 0.714 57 K HN 0.149 nan 8.250 nan 0.000 0.438 58 R N -0.815 119.680 120.500 -0.009 0.000 2.083 58 R HA -0.209 4.136 4.340 0.008 0.000 0.237 58 R C 2.361 178.666 176.300 0.008 0.000 1.137 58 R CA 2.010 58.115 56.100 0.010 0.000 0.951 58 R CB -0.608 29.722 30.300 0.049 0.000 0.851 58 R HN 0.345 nan 8.270 nan 0.000 0.434 59 Y N 2.099 122.353 120.300 -0.076 0.000 2.097 59 Y HA -0.286 4.269 4.550 0.009 0.000 0.282 59 Y C 1.907 177.730 175.900 -0.129 0.000 1.152 59 Y CA 1.756 59.815 58.100 -0.067 0.000 1.136 59 Y CB -0.272 38.153 38.460 -0.059 0.000 0.975 59 Y HN 0.042 nan 8.280 nan 0.000 0.498 60 N N 0.657 119.263 118.700 -0.157 0.000 2.104 60 N HA -0.204 4.541 4.740 0.008 0.000 0.190 60 N C 1.951 177.152 175.510 -0.514 0.000 1.024 60 N CA 1.998 54.771 53.050 -0.463 0.000 0.853 60 N CB -0.506 37.436 38.487 -0.909 0.000 1.008 60 N HN 0.482 nan 8.380 nan 0.000 0.424 61 I N 0.854 121.171 120.570 -0.422 0.000 2.179 61 I HA -0.241 3.934 4.170 0.008 0.000 0.242 61 I C 2.061 178.102 176.117 -0.126 0.000 1.088 61 I CA 0.841 62.039 61.300 -0.169 0.000 1.357 61 I CB -0.214 37.742 38.000 -0.072 0.000 1.051 61 I HN 0.057 nan 8.210 nan 0.000 0.409 62 L N -0.545 120.606 121.223 -0.121 0.000 2.017 62 L HA -0.236 4.109 4.340 0.008 0.000 0.208 62 L C 2.662 179.455 176.870 -0.128 0.000 1.073 62 L CA 1.111 55.925 54.840 -0.043 0.000 0.745 62 L CB -0.489 41.583 42.059 0.021 0.000 0.894 62 L HN 0.273 nan 8.230 nan 0.000 0.432 63 M N -0.618 118.821 119.600 -0.268 0.000 2.159 63 M HA -0.213 4.272 4.480 0.008 0.000 0.263 63 M C 2.089 178.302 176.300 -0.144 0.000 1.063 63 M CA 1.493 56.641 55.300 -0.254 0.000 1.110 63 M CB -1.468 30.885 32.600 -0.413 0.000 1.374 63 M HN 0.391 nan 8.290 nan 0.000 0.411 64 N N 0.687 119.324 118.700 -0.103 0.000 2.270 64 N HA -0.076 4.669 4.740 0.008 0.000 0.181 64 N C 1.750 177.187 175.510 -0.121 0.000 1.016 64 N CA 0.848 53.877 53.050 -0.035 0.000 0.870 64 N CB 0.184 38.748 38.487 0.129 0.000 0.979 64 N HN 0.308 nan 8.380 nan 0.000 0.431 65 I N 1.359 121.795 120.570 -0.223 0.000 2.179 65 I HA -0.247 3.928 4.170 0.008 0.000 0.242 65 I C 2.556 178.441 176.117 -0.386 0.000 1.088 65 I CA 1.146 62.193 61.300 -0.421 0.000 1.357 65 I CB -0.346 37.168 38.000 -0.810 0.000 1.051 65 I HN 0.119 nan 8.210 nan 0.000 0.409 66 A N 0.626 123.282 122.820 -0.273 0.000 1.908 66 A HA -0.293 4.032 4.320 0.008 0.000 0.218 66 A C 2.380 179.905 177.584 -0.098 0.000 1.181 66 A CA 2.138 54.099 52.037 -0.126 0.000 0.627 66 A CB -0.594 18.388 19.000 -0.031 0.000 0.818 66 A HN 0.378 nan 8.150 nan 0.000 0.445 67 K N -0.534 119.811 120.400 -0.092 0.000 2.026 67 K HA -0.215 4.110 4.320 0.008 0.000 0.208 67 K C 2.265 178.824 176.600 -0.068 0.000 1.048 67 K CA 1.753 58.003 56.287 -0.062 0.000 0.929 67 K CB -0.232 32.241 32.500 -0.044 0.000 0.713 67 K HN 0.645 nan 8.250 nan 0.000 0.439 68 Q N 0.284 120.028 119.800 -0.093 0.000 2.084 68 Q HA -0.145 4.200 4.340 0.008 0.000 0.202 68 Q C 2.191 178.140 176.000 -0.085 0.000 0.978 68 Q CA 1.661 57.410 55.803 -0.089 0.000 0.844 68 Q CB -0.117 28.555 28.738 -0.110 0.000 0.898 68 Q HN 0.400 nan 8.270 nan 0.000 0.426 69 I N 0.842 121.348 120.570 -0.107 0.000 2.179 69 I HA -0.303 3.872 4.170 0.008 0.000 0.242 69 I C 2.537 178.627 176.117 -0.046 0.000 1.088 69 I CA 1.182 62.435 61.300 -0.077 0.000 1.357 69 I CB -0.291 37.663 38.000 -0.077 0.000 1.051 69 I HN 0.164 nan 8.210 nan 0.000 0.409 70 K N 1.276 121.651 120.400 -0.043 0.000 2.063 70 K HA -0.221 4.104 4.320 0.008 0.000 0.208 70 K C 1.879 178.463 176.600 -0.027 0.000 1.048 70 K CA 1.694 57.965 56.287 -0.028 0.000 0.928 70 K CB -0.017 32.468 32.500 -0.025 0.000 0.713 70 K HN 0.349 nan 8.250 nan 0.000 0.442 71 E N -0.059 120.122 120.200 -0.033 0.000 2.274 71 E HA -0.110 4.245 4.350 0.008 0.000 0.194 71 E C 0.858 177.442 176.600 -0.027 0.000 0.996 71 E CA 0.828 57.211 56.400 -0.028 0.000 0.840 71 E CB 0.238 29.920 29.700 -0.031 0.000 0.772 71 E HN 0.228 nan 8.360 nan 0.000 0.491 72 K N 0.415 120.797 120.400 -0.030 0.000 2.440 72 K HA 0.114 4.439 4.320 0.008 0.000 0.206 72 K C 1.238 177.825 176.600 -0.022 0.000 1.025 72 K CA -0.164 56.107 56.287 -0.027 0.000 1.135 72 K CB 0.489 32.970 32.500 -0.032 0.000 0.856 72 K HN -0.080 nan 8.250 nan 0.000 0.502 73 K N 1.818 122.206 120.400 -0.020 0.000 2.020 73 K HA -0.266 4.060 4.320 0.008 0.000 0.212 73 K C 1.857 178.448 176.600 -0.015 0.000 1.050 73 K CA 1.904 58.182 56.287 -0.016 0.000 0.929 73 K CB 0.168 32.660 32.500 -0.013 0.000 0.714 73 K HN -0.014 nan 8.250 nan 0.000 0.443 74 E N 0.930 121.121 120.200 -0.014 0.000 2.051 74 E HA -0.208 4.147 4.350 0.008 0.000 0.192 74 E C 1.806 178.398 176.600 -0.014 0.000 0.991 74 E CA 1.694 58.086 56.400 -0.014 0.000 0.799 74 E CB -0.094 29.599 29.700 -0.013 0.000 0.748 74 E HN 0.384 nan 8.360 nan 0.000 0.449 75 E N -0.203 119.989 120.200 -0.014 0.000 2.058 75 E HA -0.207 4.148 4.350 0.008 0.000 0.194 75 E C 2.123 178.716 176.600 -0.012 0.000 0.997 75 E CA 1.415 57.808 56.400 -0.012 0.000 0.801 75 E CB -0.176 29.517 29.700 -0.013 0.000 0.746 75 E HN 0.323 nan 8.360 nan 0.000 0.450 76 L N 0.181 121.396 121.223 -0.013 0.000 2.093 76 L HA -0.126 4.219 4.340 0.008 0.000 0.208 76 L C 2.678 179.539 176.870 -0.016 0.000 1.085 76 L CA 0.899 55.732 54.840 -0.012 0.000 0.755 76 L CB -0.452 41.600 42.059 -0.011 0.000 0.904 76 L HN 0.200 nan 8.230 nan 0.000 0.435 77 A N -0.030 122.779 122.820 -0.019 0.000 1.902 77 A HA -0.185 4.140 4.320 0.008 0.000 0.217 77 A C 2.329 179.897 177.584 -0.026 0.000 1.181 77 A CA 1.431 53.452 52.037 -0.026 0.000 0.623 77 A CB -0.269 18.717 19.000 -0.023 0.000 0.818 77 A HN 0.209 nan 8.150 nan 0.000 0.443 78 K N -0.230 120.158 120.400 -0.019 0.000 2.057 78 K HA -0.037 4.288 4.320 0.008 0.000 0.207 78 K C 1.834 178.428 176.600 -0.010 0.000 1.049 78 K CA 1.256 57.534 56.287 -0.016 0.000 0.931 78 K CB -0.587 31.906 32.500 -0.012 0.000 0.714 78 K HN 0.605 nan 8.250 nan 0.000 0.440 79 I N 1.246 121.811 120.570 -0.008 0.000 2.226 79 I HA -0.288 3.887 4.170 0.008 0.000 0.245 79 I C 2.313 178.430 176.117 -0.001 0.000 1.100 79 I CA 1.043 62.343 61.300 -0.000 0.000 1.374 79 I CB -0.306 37.695 38.000 0.002 0.000 1.057 79 I HN 0.034 nan 8.210 nan 0.000 0.413 80 L N 0.335 121.547 121.223 -0.019 0.000 2.042 80 L HA -0.238 4.107 4.340 0.008 0.000 0.210 80 L C 2.845 179.702 176.870 -0.022 0.000 1.076 80 L CA 1.421 56.237 54.840 -0.040 0.000 0.749 80 L CB -0.781 41.224 42.059 -0.089 0.000 0.893 80 L HN 0.266 nan 8.230 nan 0.000 0.432 81 A N 0.279 123.087 122.820 -0.020 0.000 1.877 81 A HA -0.178 4.147 4.320 0.008 0.000 0.216 81 A C 2.196 179.790 177.584 0.016 0.000 1.186 81 A CA 1.665 53.697 52.037 -0.009 0.000 0.620 81 A CB -0.630 18.354 19.000 -0.027 0.000 0.822 81 A HN 0.350 nan 8.150 nan 0.000 0.443 82 I N -0.827 119.752 120.570 0.016 0.000 2.286 82 I HA -0.152 4.024 4.170 0.008 0.000 0.245 82 I C 2.224 178.372 176.117 0.053 0.000 1.104 82 I CA 1.707 63.027 61.300 0.034 0.000 1.397 82 I CB -0.169 37.846 38.000 0.025 0.000 1.072 82 I HN 0.328 nan 8.210 nan 0.000 0.417 83 D N 0.592 121.021 120.400 0.048 0.000 2.259 83 D HA 0.023 4.668 4.640 0.008 0.000 0.216 83 D C 1.943 178.294 176.300 0.086 0.000 0.961 83 D CA 1.177 55.211 54.000 0.057 0.000 0.878 83 D CB 0.202 41.029 40.800 0.045 0.000 1.009 83 D HN 0.192 nan 8.370 nan 0.000 0.490 84 A N -0.791 122.090 122.820 0.101 0.000 2.238 84 A HA 0.489 4.814 4.320 0.008 0.000 0.210 84 A C 1.681 179.426 177.584 0.267 0.000 1.179 84 A CA 0.877 53.028 52.037 0.191 0.000 0.827 84 A CB -0.286 18.788 19.000 0.122 0.000 0.856 84 A HN 0.403 nan 8.150 nan 0.000 0.488 85 G N -0.093 108.811 108.800 0.174 0.000 2.179 85 G HA2 -0.308 3.657 3.960 0.008 0.000 0.257 85 G HA3 -0.308 3.657 3.960 0.008 0.000 0.257 85 G C 0.165 175.200 174.900 0.225 0.000 1.010 85 G CA 0.697 45.903 45.100 0.178 0.000 0.736 85 G HN 0.755 nan 8.290 nan 0.000 0.513 86 K N 0.920 121.426 120.400 0.176 0.000 2.276 86 K HA 0.479 4.804 4.320 0.008 0.000 0.285 86 K C -2.200 174.418 176.600 0.030 0.000 1.062 86 K CA -2.179 54.176 56.287 0.114 0.000 0.918 86 K CB 0.935 33.311 32.500 -0.207 0.000 1.055 86 K HN -0.017 nan 8.250 nan 0.000 0.477 87 P HA -0.133 nan 4.420 nan 0.000 0.263 87 P C 0.502 177.790 177.300 -0.021 0.000 1.175 87 P CA 0.104 63.205 63.100 0.000 0.000 0.761 87 P CB 0.400 32.112 31.700 0.020 0.000 0.794 88 I N 4.631 125.182 120.570 -0.032 0.000 2.194 88 I HA -0.293 3.882 4.170 0.008 0.000 0.246 88 I C 1.823 177.926 176.117 -0.024 0.000 1.093 88 I CA 1.884 63.165 61.300 -0.032 0.000 1.355 88 I CB -0.280 37.700 38.000 -0.033 0.000 1.046 88 I HN 0.294 nan 8.210 nan 0.000 0.413 89 K N -0.265 120.125 120.400 -0.015 0.000 2.063 89 K HA -0.226 4.099 4.320 0.008 0.000 0.208 89 K C 2.112 178.710 176.600 -0.003 0.000 1.048 89 K CA 1.853 58.137 56.287 -0.005 0.000 0.928 89 K CB -0.251 32.251 32.500 0.003 0.000 0.713 89 K HN 0.528 nan 8.250 nan 0.000 0.442 90 Q N -0.054 119.743 119.800 -0.005 0.000 2.172 90 Q HA -0.053 4.292 4.340 0.008 0.000 0.200 90 Q C 2.148 178.119 176.000 -0.049 0.000 0.964 90 Q CA 1.057 56.855 55.803 -0.009 0.000 0.855 90 Q CB -0.063 28.672 28.738 -0.004 0.000 0.918 90 Q HN 0.322 nan 8.270 nan 0.000 0.444 91 A N 1.485 124.263 122.820 -0.069 0.000 1.902 91 A HA -0.214 4.111 4.320 0.008 0.000 0.217 91 A C 1.999 179.557 177.584 -0.044 0.000 1.181 91 A CA 1.308 53.295 52.037 -0.083 0.000 0.623 91 A CB -0.363 18.593 19.000 -0.072 0.000 0.818 91 A HN 0.209 nan 8.150 nan 0.000 0.443 92 R N -0.700 119.785 120.500 -0.026 0.000 2.081 92 R HA -0.085 4.260 4.340 0.008 0.000 0.235 92 R C 2.053 178.350 176.300 -0.004 0.000 1.131 92 R CA 1.448 57.540 56.100 -0.013 0.000 0.960 92 R CB -0.676 29.619 30.300 -0.009 0.000 0.856 92 R HN 0.393 nan 8.270 nan 0.000 0.436 93 V N 1.371 121.286 119.914 0.002 0.000 2.287 93 V HA -0.287 3.838 4.120 0.008 0.000 0.248 93 V C 2.370 178.477 176.094 0.022 0.000 1.053 93 V CA 2.110 64.418 62.300 0.014 0.000 1.027 93 V CB -0.551 31.287 31.823 0.025 0.000 0.646 93 V HN 0.418 nan 8.190 nan 0.000 0.447 94 E N 0.029 120.247 120.200 0.031 0.000 2.058 94 E HA -0.210 4.145 4.350 0.008 0.000 0.194 94 E C 2.183 178.802 176.600 0.032 0.000 0.997 94 E CA 1.867 58.303 56.400 0.059 0.000 0.801 94 E CB -0.055 29.674 29.700 0.048 0.000 0.746 94 E HN 0.437 nan 8.360 nan 0.000 0.450 95 V N 1.014 120.935 119.914 0.011 0.000 2.287 95 V HA -0.248 3.877 4.120 0.008 0.000 0.248 95 V C 2.400 178.502 176.094 0.013 0.000 1.053 95 V CA 2.200 64.507 62.300 0.011 0.000 1.027 95 V CB -0.651 31.171 31.823 -0.001 0.000 0.646 95 V HN 0.289 nan 8.190 nan 0.000 0.447 96 E N 0.455 120.660 120.200 0.007 0.000 2.085 96 E HA -0.205 4.150 4.350 0.008 0.000 0.194 96 E C 2.383 178.983 176.600 0.001 0.000 0.994 96 E CA 1.337 57.739 56.400 0.003 0.000 0.801 96 E CB -0.174 29.526 29.700 0.001 0.000 0.743 96 E HN 0.423 nan 8.360 nan 0.000 0.453 97 R N 0.131 120.631 120.500 -0.001 0.000 2.091 97 R HA -0.112 4.233 4.340 0.008 0.000 0.238 97 R C 2.654 178.937 176.300 -0.029 0.000 1.136 97 R CA 1.534 57.623 56.100 -0.018 0.000 0.959 97 R CB -1.235 29.055 30.300 -0.017 0.000 0.856 97 R HN 0.379 nan 8.270 nan 0.000 0.437 98 S N 1.089 116.790 115.700 0.002 0.000 2.382 98 S HA -0.114 4.361 4.470 0.008 0.000 0.228 98 S C 2.196 176.863 174.600 0.111 0.000 1.027 98 S CA 0.985 59.204 58.200 0.032 0.000 0.991 98 S CB -0.506 62.751 63.200 0.094 0.000 0.823 98 S HN 0.238 nan 8.310 nan 0.000 0.469 99 I N 2.337 122.952 120.570 0.075 0.000 2.179 99 I HA -0.073 4.102 4.170 0.008 0.000 0.242 99 I C 2.988 179.138 176.117 0.056 0.000 1.088 99 I CA 1.285 62.629 61.300 0.073 0.000 1.357 99 I CB -1.122 36.892 38.000 0.023 0.000 1.051 99 I HN 0.491 nan 8.210 nan 0.000 0.409 100 G N 0.068 108.872 108.800 0.006 0.000 2.442 100 G HA2 -0.232 3.733 3.960 0.008 0.000 0.219 100 G HA3 -0.232 3.733 3.960 0.008 0.000 0.219 100 G C 1.665 176.533 174.900 -0.052 0.000 1.141 100 G CA 1.480 46.567 45.100 -0.021 0.000 0.763 100 G HN 0.301 nan 8.290 nan 0.000 0.554 101 T N 0.919 115.395 114.554 -0.129 0.000 2.708 101 T HA -0.059 4.296 4.350 0.008 0.000 0.266 101 T C 2.050 176.591 174.700 -0.266 0.000 1.037 101 T CA 1.022 62.942 62.100 -0.299 0.000 1.146 101 T CB -0.316 68.185 68.868 -0.612 0.000 0.865 101 T HN 0.210 nan 8.240 nan 0.000 0.435 102 F N 1.611 121.489 119.950 -0.121 0.000 2.134 102 F HA 0.010 4.542 4.527 0.008 0.000 0.299 102 F C 2.370 178.126 175.800 -0.074 0.000 1.097 102 F CA 1.019 58.962 58.000 -0.096 0.000 1.264 102 F CB -0.285 38.653 39.000 -0.103 0.000 1.001 102 F HN 0.055 nan 8.300 nan 0.000 0.479 103 K N -0.408 120.049 120.400 0.096 0.000 2.097 103 K HA -0.166 4.159 4.320 0.008 0.000 0.205 103 K C 1.964 178.604 176.600 0.067 0.000 1.050 103 K CA 1.070 57.381 56.287 0.040 0.000 0.938 103 K CB -0.528 31.980 32.500 0.014 0.000 0.718 103 K HN 0.157 nan 8.250 nan 0.000 0.442 104 L N 1.094 122.351 121.223 0.056 0.000 2.093 104 L HA -0.085 4.260 4.340 0.008 0.000 0.208 104 L C 2.208 179.241 176.870 0.271 0.000 1.085 104 L CA 1.521 56.438 54.840 0.128 0.000 0.755 104 L CB -0.619 41.501 42.059 0.102 0.000 0.904 104 L HN 0.108 nan 8.230 nan 0.000 0.435 105 A N -0.615 122.295 122.820 0.150 0.000 1.902 105 A HA -0.149 4.176 4.320 0.008 0.000 0.217 105 A C 2.473 180.171 177.584 0.190 0.000 1.181 105 A CA 1.804 53.934 52.037 0.156 0.000 0.623 105 A CB -1.134 17.877 19.000 0.018 0.000 0.818 105 A HN 0.519 nan 8.150 nan 0.000 0.443 106 A N -0.828 122.074 122.820 0.137 0.000 1.892 106 A HA -0.148 4.177 4.320 0.008 0.000 0.218 106 A C 2.086 179.860 177.584 0.317 0.000 1.188 106 A CA 1.830 53.939 52.037 0.120 0.000 0.631 106 A CB -0.857 18.039 19.000 -0.172 0.000 0.822 106 A HN 0.837 nan 8.150 nan 0.000 0.447 107 F N -0.841 119.178 119.950 0.115 0.000 2.069 107 F HA -0.226 4.306 4.527 0.008 0.000 0.298 107 F C 2.093 177.864 175.800 -0.049 0.000 1.113 107 F CA 1.994 60.001 58.000 0.012 0.000 1.214 107 F CB -0.443 38.469 39.000 -0.147 0.000 0.978 107 F HN 0.277 nan 8.300 nan 0.000 0.474 108 Y N 0.040 120.445 120.300 0.174 0.000 2.421 108 Y HA -0.123 4.432 4.550 0.008 0.000 0.292 108 Y C 2.401 178.334 175.900 0.056 0.000 1.136 108 Y CA 1.194 59.320 58.100 0.044 0.000 1.255 108 Y CB -0.875 37.667 38.460 0.138 0.000 0.991 108 Y HN -0.053 nan 8.280 nan 0.000 0.552 109 V N -0.044 119.995 119.914 0.207 0.000 2.407 109 V HA -0.305 3.820 4.120 0.008 0.000 0.248 109 V C 2.047 178.228 176.094 0.145 0.000 1.055 109 V CA 1.936 64.347 62.300 0.184 0.000 1.049 109 V CB -0.405 31.512 31.823 0.157 0.000 0.662 109 V HN 0.357 nan 8.190 nan 0.000 0.455 110 K N -0.752 119.653 120.400 0.007 0.000 2.211 110 K HA -0.004 4.321 4.320 0.008 0.000 0.201 110 K C 1.907 178.375 176.600 -0.219 0.000 1.052 110 K CA 0.685 56.896 56.287 -0.127 0.000 0.973 110 K CB 0.092 32.461 32.500 -0.218 0.000 0.766 110 K HN 0.360 nan 8.250 nan 0.000 0.466 111 E N 0.216 120.222 120.200 -0.323 0.000 2.447 111 E HA -0.020 4.335 4.350 0.008 0.000 0.204 111 E C 0.243 176.761 176.600 -0.138 0.000 0.977 111 E CA 0.068 56.232 56.400 -0.394 0.000 0.950 111 E CB 0.089 29.225 29.700 -0.940 0.000 0.975 111 E HN 0.417 nan 8.360 nan 0.000 0.496 112 H N 1.749 120.834 119.070 0.024 0.000 3.001 112 H HA 0.134 4.695 4.556 0.009 0.000 0.334 112 H C -0.196 175.152 175.328 0.034 0.000 1.034 112 H CA 0.349 56.461 56.048 0.108 0.000 1.420 112 H CB 0.519 30.336 29.762 0.091 0.000 1.405 112 H HN -0.279 nan 8.280 nan 0.000 0.593 113 R N 3.580 124.054 120.500 -0.044 0.000 2.407 113 R HA 0.300 4.645 4.340 0.008 0.000 0.303 113 R C -0.054 176.240 176.300 -0.011 0.000 0.981 113 R CA -0.680 55.363 56.100 -0.096 0.000 0.905 113 R CB 1.278 31.566 30.300 -0.019 0.000 1.099 113 R HN 0.805 nan 8.270 nan 0.000 0.459 114 D N 1.157 121.538 120.400 -0.030 0.000 2.487 114 D HA 0.239 4.884 4.640 0.008 0.000 0.262 114 D C -0.082 176.251 176.300 0.055 0.000 1.130 114 D CA -0.345 53.689 54.000 0.057 0.000 1.038 114 D CB 1.726 42.587 40.800 0.101 0.000 1.142 114 D HN 0.489 nan 8.370 nan 0.000 0.575 115 E N -1.123 119.128 120.200 0.086 0.000 2.336 115 E HA 0.587 4.942 4.350 0.008 0.000 0.267 115 E C -1.384 175.287 176.600 0.118 0.000 0.906 115 E CA -0.934 55.512 56.400 0.077 0.000 0.781 115 E CB 1.906 31.642 29.700 0.061 0.000 1.261 115 E HN 0.004 nan 8.360 nan 0.000 0.436 116 V N 2.359 122.328 119.914 0.091 0.000 2.495 116 V HA 0.385 4.510 4.120 0.008 0.000 0.298 116 V C -0.187 175.952 176.094 0.075 0.000 1.031 116 V CA -0.747 61.619 62.300 0.110 0.000 0.871 116 V CB 1.315 33.180 31.823 0.070 0.000 0.988 116 V HN 0.622 nan 8.190 nan 0.000 0.432 117 I N 5.477 126.094 120.570 0.077 0.000 2.377 117 I HA 0.403 4.578 4.170 0.008 0.000 0.293 117 I C -2.323 173.821 176.117 0.045 0.000 0.987 117 I CA -2.017 59.313 61.300 0.050 0.000 1.185 117 I CB 2.073 40.097 38.000 0.040 0.000 1.341 117 I HN 0.389 nan 8.210 nan 0.000 0.455 118 P HA 0.090 nan 4.420 nan 0.000 0.266 118 P C -0.612 176.704 177.300 0.026 0.000 1.195 118 P CA 0.136 63.252 63.100 0.028 0.000 0.768 118 P CB 0.686 32.398 31.700 0.021 0.000 0.838 119 S N 1.243 116.959 115.700 0.026 0.000 2.542 119 S HA 0.212 4.687 4.470 0.008 0.000 0.276 119 S C -1.629 172.983 174.600 0.020 0.000 1.148 119 S CA -0.810 57.403 58.200 0.022 0.000 0.886 119 S CB 0.727 63.943 63.200 0.027 0.000 1.109 119 S HN 0.225 nan 8.310 nan 0.000 0.458 120 D N 3.226 123.635 120.400 0.016 0.000 2.371 120 D HA 0.193 4.839 4.640 0.008 0.000 0.256 120 D C 0.048 176.357 176.300 0.015 0.000 1.193 120 D CA 0.751 54.759 54.000 0.013 0.000 0.881 120 D CB 0.456 41.262 40.800 0.010 0.000 1.143 120 D HN 0.644 nan 8.370 nan 0.000 0.473 121 D N 1.763 122.172 120.400 0.015 0.000 2.911 121 D HA -0.235 4.410 4.640 0.008 0.000 0.227 121 D C -0.092 176.221 176.300 0.021 0.000 1.164 121 D CA 0.898 54.908 54.000 0.016 0.000 0.782 121 D CB -0.444 40.364 40.800 0.013 0.000 1.094 121 D HN 0.508 nan 8.370 nan 0.000 0.425 122 R N -0.254 120.262 120.500 0.027 0.000 2.604 122 R HA 0.525 4.870 4.340 0.008 0.000 0.281 122 R C -0.778 175.554 176.300 0.053 0.000 1.020 122 R CA -0.990 55.132 56.100 0.037 0.000 0.899 122 R CB 1.884 32.201 30.300 0.030 0.000 1.205 122 R HN -0.057 nan 8.270 nan 0.000 0.450 123 L N 4.502 125.772 121.223 0.079 0.000 2.255 123 L HA 0.480 4.826 4.340 0.008 0.000 0.289 123 L C -1.002 175.976 176.870 0.180 0.000 1.046 123 L CA 0.013 54.928 54.840 0.125 0.000 0.816 123 L CB 0.729 42.870 42.059 0.136 0.000 1.197 123 L HN 0.540 nan 8.230 nan 0.000 0.427 124 I N 6.922 127.588 120.570 0.160 0.000 2.362 124 I HA 0.441 4.616 4.170 0.008 0.000 0.289 124 I C -0.704 175.538 176.117 0.208 0.000 0.994 124 I CA -0.571 60.800 61.300 0.117 0.000 1.158 124 I CB 0.852 38.879 38.000 0.046 0.000 1.315 124 I HN 0.593 nan 8.210 nan 0.000 0.451 125 F N 3.112 123.065 119.950 0.006 0.000 2.643 125 F HA 0.816 5.348 4.527 0.008 0.000 0.314 125 F C -0.308 175.499 175.800 0.011 0.000 1.096 125 F CA -0.888 57.115 58.000 0.006 0.000 0.953 125 F CB 1.229 40.230 39.000 0.001 0.000 1.345 125 F HN 0.363 nan 8.300 nan 0.000 0.468 126 T N -0.359 114.262 114.554 0.111 0.000 2.945 126 T HA 0.722 5.077 4.350 0.008 0.000 0.286 126 T C -0.954 173.813 174.700 0.111 0.000 1.025 126 T CA -0.881 61.228 62.100 0.015 0.000 1.039 126 T CB 2.058 70.955 68.868 0.048 0.000 1.068 126 T HN 1.095 nan 8.240 nan 0.000 0.497 127 R N 0.601 121.132 120.500 0.051 0.000 2.548 127 R HA 0.446 4.791 4.340 0.008 0.000 0.280 127 R C -1.089 175.259 176.300 0.080 0.000 1.061 127 R CA -0.857 55.308 56.100 0.107 0.000 0.915 127 R CB 1.252 31.605 30.300 0.088 0.000 1.210 127 R HN 0.519 nan 8.270 nan 0.000 0.442 128 R N 2.697 123.268 120.500 0.119 0.000 2.349 128 R HA 0.342 4.687 4.340 0.008 0.000 0.299 128 R C -0.607 175.720 176.300 0.045 0.000 1.027 128 R CA -0.299 55.840 56.100 0.065 0.000 0.958 128 R CB 1.327 31.648 30.300 0.035 0.000 1.047 128 R HN 0.710 nan 8.270 nan 0.000 0.468 129 E N 3.069 123.282 120.200 0.022 0.000 2.343 129 E HA 0.392 4.747 4.350 0.008 0.000 0.270 129 E C -2.413 174.193 176.600 0.010 0.000 0.895 129 E CA -2.162 54.250 56.400 0.020 0.000 0.767 129 E CB 2.456 32.168 29.700 0.021 0.000 1.248 129 E HN 0.262 nan 8.360 nan 0.000 0.440 130 P HA -0.082 nan 4.420 nan 0.000 0.269 130 P C 1.088 178.399 177.300 0.018 0.000 1.209 130 P CA 0.072 63.181 63.100 0.015 0.000 0.776 130 P CB 0.660 32.376 31.700 0.026 0.000 0.876 131 V N -0.003 119.924 119.914 0.021 0.000 2.626 131 V HA 0.115 4.240 4.120 0.008 0.000 0.252 131 V C 1.317 177.427 176.094 0.026 0.000 1.067 131 V CA 1.877 64.192 62.300 0.025 0.000 1.081 131 V CB -1.694 30.149 31.823 0.032 0.000 0.686 131 V HN 0.874 nan 8.190 nan 0.000 0.468 132 G N 0.381 109.200 108.800 0.031 0.000 1.844 132 G HA2 -0.031 3.934 3.960 0.008 0.000 0.177 132 G HA3 -0.031 3.934 3.960 0.008 0.000 0.177 132 G C -0.424 174.503 174.900 0.046 0.000 1.010 132 G CA -0.288 44.832 45.100 0.034 0.000 1.257 132 G HN 0.444 nan 8.290 nan 0.000 0.428 133 I N 2.092 122.688 120.570 0.044 0.000 2.304 133 I HA 0.484 4.660 4.170 0.008 0.000 0.291 133 I C 0.080 176.229 176.117 0.055 0.000 1.018 133 I CA -0.731 60.601 61.300 0.053 0.000 1.260 133 I CB 1.677 39.705 38.000 0.046 0.000 1.390 133 I HN 0.158 nan 8.210 nan 0.000 0.475 134 V N 5.907 125.859 119.914 0.064 0.000 2.406 134 V HA 0.332 4.458 4.120 0.008 0.000 0.272 134 V C 0.819 176.959 176.094 0.077 0.000 1.043 134 V CA -0.389 61.951 62.300 0.066 0.000 0.915 134 V CB 1.274 33.136 31.823 0.065 0.000 0.988 134 V HN 0.900 nan 8.190 nan 0.000 0.466 135 G N 4.249 113.097 108.800 0.079 0.000 2.393 135 G HA2 0.575 4.540 3.960 0.008 0.000 0.311 135 G HA3 0.575 4.540 3.960 0.008 0.000 0.311 135 G C -0.003 174.971 174.900 0.123 0.000 1.067 135 G CA -0.074 45.085 45.100 0.098 0.000 1.000 135 G HN 0.998 nan 8.290 nan 0.000 0.422 136 A N 3.317 126.222 122.820 0.141 0.000 2.274 136 A HA 0.760 5.085 4.320 0.008 0.000 0.309 136 A C -0.170 177.567 177.584 0.256 0.000 1.226 136 A CA -0.522 51.594 52.037 0.131 0.000 0.853 136 A CB 0.533 19.529 19.000 -0.006 0.000 1.146 136 A HN 0.668 nan 8.150 nan 0.000 0.518 137 I N 3.058 123.778 120.570 0.250 0.000 2.439 137 I HA 0.348 4.523 4.170 0.008 0.000 0.285 137 I C 0.142 176.355 176.117 0.160 0.000 1.021 137 I CA -0.298 61.200 61.300 0.331 0.000 1.091 137 I CB 2.276 40.563 38.000 0.478 0.000 1.242 137 I HN 0.749 nan 8.210 nan 0.000 0.439 138 T N 3.810 118.473 114.554 0.181 0.000 2.912 138 T HA 0.697 5.052 4.350 0.008 0.000 0.288 138 T C -2.767 171.952 174.700 0.033 0.000 1.030 138 T CA -2.110 60.039 62.100 0.080 0.000 1.020 138 T CB 2.272 71.267 68.868 0.212 0.000 1.056 138 T HN 0.234 nan 8.240 nan 0.000 0.480 139 P HA 0.318 nan 4.420 nan 0.000 0.283 139 P C 0.524 177.839 177.300 0.025 0.000 1.278 139 P CA -0.970 62.105 63.100 -0.042 0.000 0.834 139 P CB 0.825 32.435 31.700 -0.150 0.000 1.150 140 F N 0.793 120.798 119.950 0.092 0.000 2.456 140 F HA -0.026 4.507 4.527 0.009 0.000 0.298 140 F C 1.494 177.360 175.800 0.111 0.000 1.104 140 F CA 0.951 59.009 58.000 0.095 0.000 1.435 140 F CB -1.484 37.577 39.000 0.102 0.000 1.078 140 F HN 0.113 nan 8.300 nan 0.000 0.546 141 N N 0.687 119.059 118.700 -0.546 0.000 2.305 141 N HA -0.069 4.676 4.740 0.008 0.000 0.179 141 N C 0.039 175.195 175.510 -0.589 0.000 1.019 141 N CA 0.833 53.641 53.050 -0.404 0.000 0.869 141 N CB -0.913 37.395 38.487 -0.298 0.000 1.000 141 N HN 0.389 nan 8.380 nan 0.000 0.431 142 F N 1.040 120.856 119.950 -0.223 0.000 2.542 142 F HA 0.451 4.984 4.527 0.009 0.000 0.323 142 F C -1.664 174.082 175.800 -0.090 0.000 1.411 142 F CA -1.908 55.984 58.000 -0.180 0.000 1.124 142 F CB 1.794 40.696 39.000 -0.164 0.000 1.331 142 F HN -0.058 nan 8.300 nan 0.000 0.560 143 P HA -0.168 nan 4.420 nan 0.000 0.223 143 P C 1.660 179.017 177.300 0.095 0.000 1.151 143 P CA 0.982 64.124 63.100 0.070 0.000 0.787 143 P CB 0.745 32.483 31.700 0.062 0.000 0.788 144 L N 0.419 121.686 121.223 0.074 0.000 2.071 144 L HA 0.112 4.457 4.340 0.008 0.000 0.201 144 L C 2.167 179.096 176.870 0.097 0.000 1.076 144 L CA 1.927 56.821 54.840 0.090 0.000 0.755 144 L CB -1.790 40.305 42.059 0.060 0.000 0.915 144 L HN -0.187 nan 8.230 nan 0.000 0.445 145 N N -0.620 118.138 118.700 0.097 0.000 2.188 145 N HA -0.131 4.614 4.740 0.008 0.000 0.184 145 N C 1.769 177.334 175.510 0.092 0.000 1.018 145 N CA 1.488 54.579 53.050 0.069 0.000 0.858 145 N CB -0.226 38.309 38.487 0.080 0.000 0.989 145 N HN 0.416 nan 8.380 nan 0.000 0.426 146 L N -0.575 120.718 121.223 0.116 0.000 2.217 146 L HA -0.001 4.345 4.340 0.008 0.000 0.211 146 L C 2.077 178.978 176.870 0.053 0.000 1.107 146 L CA 0.488 55.384 54.840 0.093 0.000 0.783 146 L CB -0.267 41.824 42.059 0.054 0.000 0.919 146 L HN 0.126 nan 8.230 nan 0.000 0.442 147 S N 0.260 115.993 115.700 0.055 0.000 2.368 147 S HA -0.142 4.333 4.470 0.008 0.000 0.224 147 S C 2.249 176.808 174.600 -0.067 0.000 1.029 147 S CA 1.203 59.405 58.200 0.004 0.000 0.988 147 S CB -0.204 63.079 63.200 0.139 0.000 0.838 147 S HN 0.496 nan 8.310 nan 0.000 0.462 148 A N 1.454 124.221 122.820 -0.088 0.000 1.933 148 A HA -0.173 4.152 4.320 0.008 0.000 0.218 148 A C 1.793 179.073 177.584 -0.506 0.000 1.175 148 A CA 1.367 53.151 52.037 -0.421 0.000 0.628 148 A CB -0.856 17.892 19.000 -0.421 0.000 0.814 148 A HN 0.532 nan 8.150 nan 0.000 0.444 149 H N -0.470 118.460 119.070 -0.235 0.000 2.545 149 H HA 0.024 4.585 4.556 0.008 0.000 0.282 149 H C 1.555 176.799 175.328 -0.141 0.000 1.020 149 H CA 1.428 57.370 56.048 -0.178 0.000 1.243 149 H CB 0.231 29.925 29.762 -0.113 0.000 1.377 149 H HN 0.597 nan 8.280 nan 0.000 0.581 150 K N -0.468 119.901 120.400 -0.053 0.000 2.286 150 K HA 0.123 4.448 4.320 0.008 0.000 0.203 150 K C 2.179 178.733 176.600 -0.078 0.000 1.078 150 K CA 0.098 56.354 56.287 -0.052 0.000 0.957 150 K CB 0.630 33.096 32.500 -0.057 0.000 1.018 150 K HN 0.032 nan 8.250 nan 0.000 0.484 151 I N 1.926 122.427 120.570 -0.115 0.000 2.142 151 I HA -0.281 3.894 4.170 0.008 0.000 0.240 151 I C 2.605 178.678 176.117 -0.075 0.000 1.078 151 I CA 1.377 62.651 61.300 -0.043 0.000 1.343 151 I CB -0.442 37.578 38.000 0.034 0.000 1.046 151 I HN 0.133 nan 8.210 nan 0.000 0.405 152 A N 1.581 124.201 122.820 -0.333 0.000 1.865 152 A HA -0.129 4.196 4.320 0.008 0.000 0.217 152 A C 0.132 177.643 177.584 -0.122 0.000 1.191 152 A CA 1.964 53.797 52.037 -0.340 0.000 0.623 152 A CB -2.092 16.429 19.000 -0.799 0.000 0.826 152 A HN 0.305 nan 8.150 nan 0.000 0.444 153 P HA -0.103 nan 4.420 nan 0.000 0.218 153 P C 1.575 178.861 177.300 -0.023 0.000 1.149 153 P CA 1.879 64.948 63.100 -0.052 0.000 0.817 153 P CB -0.190 31.485 31.700 -0.042 0.000 0.785 154 A N 0.219 123.034 122.820 -0.008 0.000 1.877 154 A HA -0.160 4.165 4.320 0.008 0.000 0.216 154 A C 2.368 179.976 177.584 0.040 0.000 1.186 154 A CA 1.504 53.556 52.037 0.024 0.000 0.620 154 A CB -1.590 17.440 19.000 0.050 0.000 0.822 154 A HN 0.112 nan 8.150 nan 0.000 0.443 155 I N -0.214 120.388 120.570 0.052 0.000 2.179 155 I HA -0.289 3.886 4.170 0.008 0.000 0.242 155 I C 2.968 179.112 176.117 0.045 0.000 1.088 155 I CA 1.074 62.413 61.300 0.064 0.000 1.357 155 I CB -0.393 37.657 38.000 0.084 0.000 1.051 155 I HN 0.360 nan 8.210 nan 0.000 0.409 156 A N 0.580 123.420 122.820 0.033 0.000 1.978 156 A HA -0.222 4.103 4.320 0.008 0.000 0.220 156 A C 2.197 179.778 177.584 -0.004 0.000 1.170 156 A CA 2.391 54.445 52.037 0.027 0.000 0.636 156 A CB -1.045 17.973 19.000 0.029 0.000 0.810 156 A HN 0.554 nan 8.150 nan 0.000 0.448 157 T N -4.652 109.891 114.554 -0.018 0.000 3.105 157 T HA 0.440 4.795 4.350 0.008 0.000 0.253 157 T C 1.144 175.843 174.700 -0.002 0.000 1.047 157 T CA 0.902 62.977 62.100 -0.042 0.000 0.944 157 T CB 0.119 68.950 68.868 -0.061 0.000 1.016 157 T HN 1.707 nan 8.240 nan 0.000 0.544 158 G N 1.854 110.667 108.800 0.023 0.000 2.160 158 G HA2 -0.223 3.742 3.960 0.008 0.000 0.244 158 G HA3 -0.223 3.742 3.960 0.008 0.000 0.244 158 G C -0.270 174.660 174.900 0.050 0.000 1.022 158 G CA -0.457 44.667 45.100 0.041 0.000 0.741 158 G HN 0.587 nan 8.290 nan 0.000 0.508 159 N N -0.384 118.348 118.700 0.054 0.000 2.509 159 N HA 0.468 5.213 4.740 0.008 0.000 0.287 159 N C 0.499 176.062 175.510 0.089 0.000 1.121 159 N CA -0.374 52.715 53.050 0.064 0.000 0.977 159 N CB 2.090 40.611 38.487 0.057 0.000 1.167 159 N HN 0.043 nan 8.380 nan 0.000 0.476 160 V N 2.470 122.441 119.914 0.095 0.000 2.775 160 V HA 0.284 4.409 4.120 0.008 0.000 0.299 160 V C 0.543 176.703 176.094 0.110 0.000 1.062 160 V CA -0.160 62.208 62.300 0.114 0.000 1.063 160 V CB 0.613 32.508 31.823 0.121 0.000 0.994 160 V HN 0.453 nan 8.190 nan 0.000 0.483 161 I N 4.353 125.000 120.570 0.128 0.000 2.465 161 I HA 0.508 4.683 4.170 0.008 0.000 0.291 161 I C -0.531 175.600 176.117 0.024 0.000 1.014 161 I CA -0.855 60.517 61.300 0.121 0.000 1.093 161 I CB 2.053 40.209 38.000 0.259 0.000 1.267 161 I HN 0.461 nan 8.210 nan 0.000 0.431 162 V N 2.428 122.364 119.914 0.036 0.000 2.448 162 V HA 0.545 4.670 4.120 0.008 0.000 0.295 162 V C -0.712 175.444 176.094 0.104 0.000 1.025 162 V CA -0.389 61.914 62.300 0.006 0.000 0.859 162 V CB 1.365 33.198 31.823 0.017 0.000 0.988 162 V HN 0.886 nan 8.190 nan 0.000 0.431 163 H N 4.082 123.114 119.070 -0.063 0.000 2.727 163 H HA 0.495 5.057 4.556 0.010 0.000 0.330 163 H C -1.444 173.933 175.328 0.081 0.000 0.986 163 H CA -0.620 55.451 56.048 0.037 0.000 1.251 163 H CB 1.426 31.227 29.762 0.065 0.000 1.493 163 H HN 1.028 nan 8.280 nan 0.000 0.515 164 H N 7.247 126.409 119.070 0.153 0.000 2.556 164 H HA 0.322 4.882 4.556 0.007 0.000 0.310 164 H C -2.687 172.658 175.328 0.028 0.000 1.057 164 H CA -1.936 54.122 56.048 0.018 0.000 1.264 164 H CB 1.233 31.038 29.762 0.071 0.000 1.404 164 H HN 0.443 nan 8.280 nan 0.000 0.462 165 P HA 0.099 nan 4.420 nan 0.000 0.284 165 P C -0.343 176.680 177.300 -0.461 0.000 1.258 165 P CA -0.700 62.172 63.100 -0.380 0.000 0.824 165 P CB 1.580 33.086 31.700 -0.324 0.000 1.038 166 S N 1.143 116.780 115.700 -0.104 0.000 2.546 166 S HA 0.024 4.499 4.470 0.008 0.000 0.290 166 S C 1.248 175.852 174.600 0.006 0.000 1.290 166 S CA -0.107 58.111 58.200 0.029 0.000 1.069 166 S CB -0.562 62.750 63.200 0.186 0.000 0.846 166 S HN 0.355 nan 8.310 nan 0.000 0.495 167 S N 4.434 120.162 115.700 0.046 0.000 2.547 167 S HA -0.006 4.469 4.470 0.008 0.000 0.235 167 S C 1.502 176.129 174.600 0.045 0.000 0.980 167 S CA 0.619 58.845 58.200 0.044 0.000 0.941 167 S CB -0.072 63.176 63.200 0.081 0.000 0.763 167 S HN 0.728 nan 8.310 nan 0.000 0.532 168 K N 1.096 121.533 120.400 0.062 0.000 2.296 168 K HA 0.186 4.511 4.320 0.008 0.000 0.200 168 K C 0.590 177.225 176.600 0.059 0.000 1.048 168 K CA 0.778 57.075 56.287 0.017 0.000 0.966 168 K CB 0.186 32.633 32.500 -0.087 0.000 0.754 168 K HN 0.245 nan 8.250 nan 0.000 0.466 169 A N 1.094 123.981 122.820 0.112 0.000 3.464 169 A HA 0.210 4.535 4.320 0.008 0.000 0.243 169 A C -2.374 175.253 177.584 0.072 0.000 1.100 169 A CA -0.744 51.358 52.037 0.109 0.000 0.957 169 A CB 0.452 19.559 19.000 0.179 0.000 1.340 169 A HN -0.070 nan 8.150 nan 0.000 0.645 170 P HA 0.008 nan 4.420 nan 0.000 0.235 170 P C 1.390 178.698 177.300 0.015 0.000 1.177 170 P CA 0.367 63.470 63.100 0.005 0.000 0.785 170 P CB 0.182 31.873 31.700 -0.016 0.000 0.885 171 L N -0.611 120.627 121.223 0.025 0.000 2.093 171 L HA -0.083 4.262 4.340 0.008 0.000 0.208 171 L C 2.640 179.525 176.870 0.025 0.000 1.085 171 L CA 0.969 55.823 54.840 0.023 0.000 0.755 171 L CB -1.109 40.964 42.059 0.023 0.000 0.904 171 L HN -0.116 nan 8.230 nan 0.000 0.435 172 V N -0.633 119.298 119.914 0.029 0.000 2.515 172 V HA -0.270 3.855 4.120 0.008 0.000 0.250 172 V C 2.430 178.554 176.094 0.049 0.000 1.058 172 V CA 1.699 64.018 62.300 0.031 0.000 1.064 172 V CB 0.023 31.861 31.823 0.025 0.000 0.675 172 V HN 0.583 nan 8.190 nan 0.000 0.461 173 C N -0.266 119.069 119.300 0.059 0.000 2.450 173 C HA -0.008 4.457 4.460 0.008 0.000 0.279 173 C C 2.401 177.439 174.990 0.079 0.000 1.335 173 C CA 0.724 59.795 59.018 0.089 0.000 1.749 173 C CB -0.958 26.811 27.740 0.047 0.000 1.963 173 C HN 0.576 nan 8.230 nan 0.000 0.501 174 I N 0.918 121.516 120.570 0.046 0.000 2.226 174 I HA -0.164 4.011 4.170 0.008 0.000 0.245 174 I C 2.555 178.701 176.117 0.048 0.000 1.100 174 I CA 1.309 62.639 61.300 0.050 0.000 1.374 174 I CB -0.438 37.582 38.000 0.033 0.000 1.057 174 I HN 0.284 nan 8.210 nan 0.000 0.413 175 E N 0.445 120.664 120.200 0.033 0.000 2.077 175 E HA -0.216 4.139 4.350 0.008 0.000 0.193 175 E C 2.096 178.699 176.600 0.006 0.000 0.989 175 E CA 1.096 57.505 56.400 0.015 0.000 0.800 175 E CB -0.483 29.221 29.700 0.006 0.000 0.746 175 E HN 0.318 nan 8.360 nan 0.000 0.452 176 L N 0.819 122.056 121.223 0.023 0.000 2.083 176 L HA -0.060 4.285 4.340 0.008 0.000 0.209 176 L C 2.131 178.983 176.870 -0.029 0.000 1.083 176 L CA 1.945 56.781 54.840 -0.007 0.000 0.752 176 L CB -0.713 41.377 42.059 0.052 0.000 0.899 176 L HN 0.044 nan 8.230 nan 0.000 0.433 177 A N -0.477 122.385 122.820 0.070 0.000 1.902 177 A HA -0.244 4.081 4.320 0.008 0.000 0.217 177 A C 2.319 179.946 177.584 0.071 0.000 1.181 177 A CA 2.007 54.135 52.037 0.152 0.000 0.623 177 A CB -0.513 18.674 19.000 0.312 0.000 0.818 177 A HN 0.513 nan 8.150 nan 0.000 0.443 178 K N -0.468 119.956 120.400 0.040 0.000 2.032 178 K HA -0.097 4.228 4.320 0.008 0.000 0.209 178 K C 1.814 178.395 176.600 -0.032 0.000 1.048 178 K CA 1.623 57.915 56.287 0.008 0.000 0.927 178 K CB -0.412 32.088 32.500 -0.000 0.000 0.712 178 K HN 0.529 nan 8.250 nan 0.000 0.441 179 I N 0.987 121.519 120.570 -0.064 0.000 2.163 179 I HA -0.310 3.865 4.170 0.008 0.000 0.243 179 I C 2.241 178.272 176.117 -0.143 0.000 1.085 179 I CA 1.350 62.583 61.300 -0.112 0.000 1.347 179 I CB -0.242 37.666 38.000 -0.152 0.000 1.044 179 I HN 0.135 nan 8.210 nan 0.000 0.408 180 I N 0.392 120.854 120.570 -0.179 0.000 2.179 180 I HA -0.317 3.858 4.170 0.008 0.000 0.242 180 I C 2.626 178.692 176.117 -0.085 0.000 1.088 180 I CA 1.505 62.681 61.300 -0.207 0.000 1.357 180 I CB -0.451 37.305 38.000 -0.408 0.000 1.051 180 I HN 0.290 nan 8.210 nan 0.000 0.409 181 E N 1.239 121.424 120.200 -0.025 0.000 2.070 181 E HA -0.282 4.073 4.350 0.008 0.000 0.197 181 E C 1.921 178.512 176.600 -0.014 0.000 1.004 181 E CA 1.663 58.070 56.400 0.012 0.000 0.805 181 E CB 0.017 29.737 29.700 0.034 0.000 0.744 181 E HN 0.447 nan 8.360 nan 0.000 0.451 182 N N 0.461 119.140 118.700 -0.035 0.000 2.104 182 N HA -0.169 4.576 4.740 0.008 0.000 0.190 182 N C 1.667 177.152 175.510 -0.041 0.000 1.024 182 N CA 1.426 54.449 53.050 -0.044 0.000 0.853 182 N CB -0.541 37.913 38.487 -0.055 0.000 1.008 182 N HN 0.279 nan 8.380 nan 0.000 0.424 183 A N 1.239 124.042 122.820 -0.027 0.000 1.898 183 A HA -0.030 4.295 4.320 0.008 0.000 0.216 183 A C 2.417 180.066 177.584 0.109 0.000 1.181 183 A CA 0.847 52.911 52.037 0.045 0.000 0.620 183 A CB -0.707 18.300 19.000 0.012 0.000 0.819 183 A HN 0.198 nan 8.150 nan 0.000 0.442 184 L N -0.704 120.550 121.223 0.052 0.000 2.017 184 L HA -0.219 4.126 4.340 0.008 0.000 0.208 184 L C 2.621 179.517 176.870 0.042 0.000 1.073 184 L CA 1.811 56.689 54.840 0.063 0.000 0.745 184 L CB -0.491 41.587 42.059 0.033 0.000 0.894 184 L HN 0.354 nan 8.230 nan 0.000 0.432 185 K N 0.223 120.622 120.400 -0.001 0.000 2.032 185 K HA -0.252 4.074 4.320 0.008 0.000 0.209 185 K C 2.176 178.731 176.600 -0.075 0.000 1.048 185 K CA 1.530 57.800 56.287 -0.029 0.000 0.927 185 K CB -0.161 32.316 32.500 -0.039 0.000 0.712 185 K HN 0.155 nan 8.250 nan 0.000 0.441 186 K N 0.233 120.548 120.400 -0.142 0.000 2.103 186 K HA -0.178 4.147 4.320 0.008 0.000 0.207 186 K C 0.868 177.176 176.600 -0.487 0.000 1.048 186 K CA 1.566 57.639 56.287 -0.357 0.000 0.930 186 K CB 0.018 32.215 32.500 -0.506 0.000 0.716 186 K HN 0.207 nan 8.250 nan 0.000 0.444 187 Y N 0.302 120.599 120.300 -0.006 0.000 2.607 187 Y HA 0.256 4.811 4.550 0.008 0.000 0.266 187 Y C -0.112 175.794 175.900 0.010 0.000 1.178 187 Y CA -0.478 57.626 58.100 0.005 0.000 1.226 187 Y CB 0.261 38.727 38.460 0.009 0.000 1.144 187 Y HN 0.118 nan 8.280 nan 0.000 0.528 188 N N 0.655 119.398 118.700 0.073 0.000 2.754 188 N HA -0.160 4.585 4.740 0.008 0.000 0.248 188 N C -1.170 174.380 175.510 0.065 0.000 1.093 188 N CA 0.330 53.413 53.050 0.055 0.000 0.699 188 N CB -0.877 37.642 38.487 0.053 0.000 1.016 188 N HN 0.012 nan 8.380 nan 0.000 0.552 189 V N 1.066 121.018 119.914 0.064 0.000 2.483 189 V HA 0.396 4.521 4.120 0.008 0.000 0.295 189 V C -1.839 174.251 176.094 -0.006 0.000 1.035 189 V CA -1.277 61.050 62.300 0.045 0.000 0.896 189 V CB 1.742 33.600 31.823 0.059 0.000 0.986 189 V HN -0.029 nan 8.190 nan 0.000 0.447 190 P HA 0.125 nan 4.420 nan 0.000 0.265 190 P C 0.960 178.119 177.300 -0.235 0.000 1.187 190 P CA 0.121 63.115 63.100 -0.177 0.000 0.766 190 P CB 0.531 32.010 31.700 -0.368 0.000 0.820 191 L N 1.906 123.023 121.223 -0.176 0.000 2.275 191 L HA -0.082 4.263 4.340 0.008 0.000 0.215 191 L C 2.380 179.166 176.870 -0.139 0.000 1.119 191 L CA 1.579 56.364 54.840 -0.091 0.000 0.790 191 L CB -1.061 40.985 42.059 -0.021 0.000 0.919 191 L HN 0.573 nan 8.230 nan 0.000 0.443 192 G N 0.185 108.743 108.800 -0.402 0.000 2.586 192 G HA2 -0.137 3.828 3.960 0.008 0.000 0.215 192 G HA3 -0.137 3.828 3.960 0.008 0.000 0.215 192 G C 1.601 176.368 174.900 -0.221 0.000 1.128 192 G CA 0.842 45.712 45.100 -0.383 0.000 0.774 192 G HN 0.389 nan 8.290 nan 0.000 0.543 193 V N -2.862 116.925 119.914 -0.212 0.000 2.809 193 V HA 0.231 4.356 4.120 0.008 0.000 0.256 193 V C 0.761 176.935 176.094 0.134 0.000 1.080 193 V CA 0.482 62.790 62.300 0.013 0.000 1.102 193 V CB -0.658 31.184 31.823 0.031 0.000 0.705 193 V HN 0.240 nan 8.190 nan 0.000 0.475 194 Y N 1.705 122.014 120.300 0.015 0.000 2.373 194 Y HA 0.629 5.184 4.550 0.008 0.000 0.336 194 Y C -0.895 175.054 175.900 0.081 0.000 0.979 194 Y CA -1.407 56.732 58.100 0.065 0.000 1.080 194 Y CB 1.537 40.040 38.460 0.071 0.000 1.190 194 Y HN 0.185 nan 8.280 nan 0.000 0.446 195 N N 7.214 125.474 118.700 -0.734 0.000 2.504 195 N HA 0.216 4.961 4.740 0.008 0.000 0.280 195 N C -1.955 173.229 175.510 -0.544 0.000 1.052 195 N CA -0.619 52.165 53.050 -0.443 0.000 0.887 195 N CB 2.588 40.984 38.487 -0.153 0.000 1.323 195 N HN 0.593 nan 8.380 nan 0.000 0.509 196 L N 3.173 124.172 121.223 -0.373 0.000 2.281 196 L HA 0.404 4.749 4.340 0.008 0.000 0.285 196 L C -0.816 176.014 176.870 -0.067 0.000 1.074 196 L CA -0.094 54.634 54.840 -0.187 0.000 0.817 196 L CB 0.343 42.401 42.059 -0.002 0.000 1.168 196 L HN 0.399 nan 8.230 nan 0.000 0.434 197 L N 5.583 126.769 121.223 -0.061 0.000 2.324 197 L HA 0.415 4.760 4.340 0.008 0.000 0.274 197 L C 0.149 177.074 176.870 0.092 0.000 1.012 197 L CA -0.631 54.220 54.840 0.018 0.000 0.859 197 L CB 1.131 43.204 42.059 0.023 0.000 1.224 197 L HN 0.634 nan 8.230 nan 0.000 0.429 198 T N -0.649 113.947 114.554 0.070 0.000 2.922 198 T HA 0.883 5.238 4.350 0.008 0.000 0.285 198 T C 0.428 175.217 174.700 0.148 0.000 1.005 198 T CA -0.006 62.141 62.100 0.078 0.000 1.061 198 T CB 2.394 71.283 68.868 0.035 0.000 1.007 198 T HN 0.844 nan 8.240 nan 0.000 0.502 199 G N 0.021 108.946 108.800 0.208 0.000 2.320 199 G HA2 0.486 4.451 3.960 0.008 0.000 0.274 199 G HA3 0.486 4.451 3.960 0.008 0.000 0.274 199 G C -0.747 174.279 174.900 0.209 0.000 1.324 199 G CA -0.487 44.709 45.100 0.160 0.000 0.957 199 G HN 1.243 nan 8.290 nan 0.000 0.481 200 A N 0.166 123.035 122.820 0.081 0.000 2.454 200 A HA 0.580 4.905 4.320 0.008 0.000 0.260 200 A C 1.789 179.339 177.584 -0.056 0.000 1.106 200 A CA 1.357 53.419 52.037 0.042 0.000 0.780 200 A CB 0.402 19.407 19.000 0.009 0.000 1.044 200 A HN 2.351 nan 8.150 nan 0.000 0.498 201 G N 1.768 110.556 108.800 -0.020 0.000 2.469 201 G HA2 -0.270 3.695 3.960 0.008 0.000 0.220 201 G HA3 -0.270 3.695 3.960 0.008 0.000 0.220 201 G C 1.165 175.975 174.900 -0.149 0.000 1.136 201 G CA 1.120 46.129 45.100 -0.151 0.000 0.759 201 G HN 0.899 nan 8.290 nan 0.000 0.562 202 E N 0.717 120.872 120.200 -0.075 0.000 2.482 202 E HA 0.023 4.378 4.350 0.008 0.000 0.196 202 E C 1.935 178.489 176.600 -0.077 0.000 1.047 202 E CA 0.659 57.018 56.400 -0.068 0.000 0.869 202 E CB -0.152 29.524 29.700 -0.041 0.000 0.836 202 E HN 0.377 nan 8.360 nan 0.000 0.520 203 V N 0.360 120.218 119.914 -0.092 0.000 2.735 203 V HA -0.051 4.074 4.120 0.008 0.000 0.234 203 V C 2.418 178.441 176.094 -0.118 0.000 1.121 203 V CA 0.713 62.962 62.300 -0.084 0.000 1.160 203 V CB -0.019 31.769 31.823 -0.059 0.000 0.908 203 V HN 0.059 nan 8.190 nan 0.000 0.495 204 V N 1.230 121.040 119.914 -0.173 0.000 2.346 204 V HA -0.035 4.090 4.120 0.008 0.000 0.244 204 V C 2.672 178.615 176.094 -0.253 0.000 1.037 204 V CA 2.210 64.395 62.300 -0.193 0.000 1.029 204 V CB -1.332 30.394 31.823 -0.161 0.000 0.663 204 V HN 0.593 nan 8.190 nan 0.000 0.454 205 G N -0.126 108.399 108.800 -0.458 0.000 2.446 205 G HA2 -0.363 3.602 3.960 0.008 0.000 0.217 205 G HA3 -0.363 3.602 3.960 0.008 0.000 0.217 205 G C 1.295 176.119 174.900 -0.127 0.000 1.168 205 G CA 1.319 46.252 45.100 -0.278 0.000 0.771 205 G HN 0.574 nan 8.290 nan 0.000 0.551 206 D N 0.024 120.346 120.400 -0.129 0.000 2.123 206 D HA -0.140 4.505 4.640 0.008 0.000 0.196 206 D C 2.285 178.544 176.300 -0.068 0.000 0.992 206 D CA 1.453 55.399 54.000 -0.090 0.000 0.833 206 D CB -0.134 40.617 40.800 -0.082 0.000 0.954 206 D HN 0.309 nan 8.370 nan 0.000 0.455 207 E N 0.054 120.211 120.200 -0.071 0.000 2.110 207 E HA -0.111 4.244 4.350 0.008 0.000 0.193 207 E C 2.062 178.641 176.600 -0.035 0.000 0.988 207 E CA 0.928 57.297 56.400 -0.052 0.000 0.804 207 E CB -0.343 29.322 29.700 -0.058 0.000 0.745 207 E HN 0.483 nan 8.360 nan 0.000 0.458 208 I N -0.491 120.061 120.570 -0.030 0.000 2.226 208 I HA -0.245 3.930 4.170 0.008 0.000 0.245 208 I C 2.138 178.259 176.117 0.007 0.000 1.100 208 I CA 0.737 62.038 61.300 0.002 0.000 1.374 208 I CB -0.187 37.834 38.000 0.035 0.000 1.057 208 I HN 0.041 nan 8.210 nan 0.000 0.413 209 V N 0.817 120.726 119.914 -0.009 0.000 2.358 209 V HA -0.206 3.920 4.120 0.008 0.000 0.246 209 V C 2.406 178.492 176.094 -0.013 0.000 1.047 209 V CA 1.973 64.264 62.300 -0.015 0.000 1.035 209 V CB -0.406 31.387 31.823 -0.050 0.000 0.658 209 V HN 0.475 nan 8.190 nan 0.000 0.452 210 V N -2.085 117.816 119.914 -0.021 0.000 2.878 210 V HA 0.132 4.257 4.120 0.008 0.000 0.250 210 V C 1.166 177.256 176.094 -0.008 0.000 1.075 210 V CA 0.636 62.926 62.300 -0.016 0.000 1.096 210 V CB -0.746 31.062 31.823 -0.025 0.000 0.724 210 V HN 0.551 nan 8.190 nan 0.000 0.467 211 N N 2.200 120.895 118.700 -0.009 0.000 2.447 211 N HA -0.043 4.702 4.740 0.008 0.000 0.263 211 N C 0.878 176.388 175.510 0.001 0.000 1.226 211 N CA 0.520 53.566 53.050 -0.008 0.000 0.906 211 N CB 0.892 39.373 38.487 -0.011 0.000 1.060 211 N HN 0.575 nan 8.380 nan 0.000 0.468 212 E N 2.882 123.081 120.200 -0.003 0.000 2.418 212 E HA -0.121 4.234 4.350 0.008 0.000 0.197 212 E C 0.757 177.353 176.600 -0.008 0.000 1.026 212 E CA 0.727 57.127 56.400 -0.001 0.000 0.862 212 E CB 0.290 29.985 29.700 -0.008 0.000 0.799 212 E HN 0.598 nan 8.360 nan 0.000 0.518 213 K N 0.587 120.982 120.400 -0.007 0.000 2.305 213 K HA 0.047 4.372 4.320 0.008 0.000 0.199 213 K C 0.588 177.191 176.600 0.005 0.000 1.047 213 K CA 0.139 56.422 56.287 -0.007 0.000 0.976 213 K CB 0.480 32.976 32.500 -0.007 0.000 0.765 213 K HN -0.101 nan 8.250 nan 0.000 0.474 214 V N 2.562 122.484 119.914 0.013 0.000 2.555 214 V HA -0.019 4.106 4.120 0.008 0.000 0.286 214 V C 0.601 176.713 176.094 0.031 0.000 1.044 214 V CA 0.215 62.530 62.300 0.025 0.000 1.026 214 V CB 1.171 33.012 31.823 0.030 0.000 0.981 214 V HN 0.274 nan 8.190 nan 0.000 0.480 215 N N 3.051 121.772 118.700 0.036 0.000 2.388 215 N HA 0.253 4.998 4.740 0.008 0.000 0.176 215 N C 0.059 175.603 175.510 0.058 0.000 1.062 215 N CA 0.191 53.266 53.050 0.040 0.000 0.895 215 N CB 0.301 38.806 38.487 0.031 0.000 1.018 215 N HN 0.789 nan 8.380 nan 0.000 0.456 216 M N -0.628 119.006 119.600 0.057 0.000 2.413 216 M HA 0.465 4.950 4.480 0.008 0.000 0.287 216 M C -2.279 174.060 176.300 0.064 0.000 1.186 216 M CA -0.693 54.643 55.300 0.060 0.000 0.927 216 M CB 2.014 34.647 32.600 0.055 0.000 1.715 216 M HN -0.325 nan 8.290 nan 0.000 0.478 217 I N 2.319 122.929 120.570 0.067 0.000 2.378 217 I HA 0.561 4.736 4.170 0.008 0.000 0.291 217 I C -0.642 175.535 176.117 0.101 0.000 0.992 217 I CA -0.316 61.035 61.300 0.085 0.000 1.154 217 I CB 1.510 39.553 38.000 0.072 0.000 1.315 217 I HN 0.931 nan 8.210 nan 0.000 0.448 218 S N 7.308 123.081 115.700 0.122 0.000 2.640 218 S HA 0.590 5.065 4.470 0.008 0.000 0.320 218 S C -1.141 173.568 174.600 0.183 0.000 1.097 218 S CA -0.413 57.861 58.200 0.122 0.000 1.092 218 S CB 0.342 63.587 63.200 0.075 0.000 0.988 218 S HN 0.363 nan 8.310 nan 0.000 0.470 219 F N 4.007 123.978 119.950 0.035 0.000 2.507 219 F HA 0.684 5.216 4.527 0.008 0.000 0.325 219 F C -0.476 175.344 175.800 0.034 0.000 1.116 219 F CA -0.175 57.852 58.000 0.045 0.000 0.930 219 F CB 2.021 41.043 39.000 0.037 0.000 1.146 219 F HN 0.387 nan 8.300 nan 0.000 0.447 220 T N 4.657 118.731 114.554 -0.801 0.000 2.812 220 T HA 0.808 5.163 4.350 0.008 0.000 0.282 220 T C -0.141 173.901 174.700 -1.095 0.000 0.990 220 T CA -0.227 61.470 62.100 -0.672 0.000 0.960 220 T CB 1.201 69.903 68.868 -0.276 0.000 0.948 220 T HN 1.133 nan 8.240 nan 0.000 0.438 221 G N 1.786 110.142 108.800 -0.739 0.000 2.404 221 G HA2 0.410 4.375 3.960 0.008 0.000 0.253 221 G HA3 0.410 4.375 3.960 0.008 0.000 0.253 221 G C -0.601 174.289 174.900 -0.016 0.000 1.253 221 G CA -0.296 44.565 45.100 -0.400 0.000 0.917 221 G HN 0.965 nan 8.290 nan 0.000 0.480 222 S N 0.033 115.799 115.700 0.110 0.000 2.576 222 S HA 0.453 4.928 4.470 0.008 0.000 0.276 222 S C 1.429 176.118 174.600 0.148 0.000 1.339 222 S CA 0.859 59.075 58.200 0.027 0.000 1.039 222 S CB 1.503 64.677 63.200 -0.042 0.000 0.902 222 S HN 1.110 nan 8.310 nan 0.000 0.516 223 S N 2.094 117.851 115.700 0.096 0.000 2.399 223 S HA -0.143 4.332 4.470 0.008 0.000 0.231 223 S C 1.769 176.432 174.600 0.104 0.000 1.022 223 S CA 1.417 59.710 58.200 0.154 0.000 0.983 223 S CB -0.459 62.922 63.200 0.301 0.000 0.803 223 S HN 0.886 nan 8.310 nan 0.000 0.480 224 K N 1.345 121.789 120.400 0.072 0.000 2.057 224 K HA -0.089 4.237 4.320 0.008 0.000 0.207 224 K C 1.853 178.435 176.600 -0.029 0.000 1.049 224 K CA 1.379 57.678 56.287 0.022 0.000 0.931 224 K CB -0.213 32.291 32.500 0.006 0.000 0.714 224 K HN 0.200 nan 8.250 nan 0.000 0.440 225 V N 0.895 120.786 119.914 -0.038 0.000 2.453 225 V HA -0.126 3.999 4.120 0.008 0.000 0.247 225 V C 2.467 178.359 176.094 -0.336 0.000 1.048 225 V CA 1.972 64.166 62.300 -0.176 0.000 1.049 225 V CB -0.824 30.911 31.823 -0.148 0.000 0.672 225 V HN 0.631 nan 8.190 nan 0.000 0.457 226 G N -0.122 108.557 108.800 -0.201 0.000 2.446 226 G HA2 -0.344 3.621 3.960 0.008 0.000 0.217 226 G HA3 -0.344 3.621 3.960 0.008 0.000 0.217 226 G C 1.497 176.329 174.900 -0.114 0.000 1.168 226 G CA 1.176 46.184 45.100 -0.153 0.000 0.771 226 G HN 0.578 nan 8.290 nan 0.000 0.551 227 E N -0.210 119.952 120.200 -0.063 0.000 2.077 227 E HA -0.098 4.257 4.350 0.008 0.000 0.193 227 E C 2.350 178.902 176.600 -0.080 0.000 0.989 227 E CA 0.866 57.234 56.400 -0.054 0.000 0.800 227 E CB -0.350 29.332 29.700 -0.031 0.000 0.746 227 E HN 0.317 nan 8.360 nan 0.000 0.452 228 L N 0.410 121.571 121.223 -0.103 0.000 2.083 228 L HA -0.101 4.244 4.340 0.008 0.000 0.209 228 L C 2.144 178.938 176.870 -0.127 0.000 1.083 228 L CA 1.282 56.058 54.840 -0.107 0.000 0.752 228 L CB -0.204 41.788 42.059 -0.112 0.000 0.899 228 L HN 0.300 nan 8.230 nan 0.000 0.433 229 I N -0.837 119.623 120.570 -0.184 0.000 2.163 229 I HA -0.362 3.813 4.170 0.008 0.000 0.243 229 I C 2.476 178.532 176.117 -0.101 0.000 1.085 229 I CA 1.866 63.063 61.300 -0.172 0.000 1.347 229 I CB -0.832 37.012 38.000 -0.259 0.000 1.044 229 I HN 0.472 nan 8.210 nan 0.000 0.408 230 T N -1.145 113.358 114.554 -0.086 0.000 2.849 230 T HA -0.204 4.151 4.350 0.008 0.000 0.270 230 T C 1.657 176.324 174.700 -0.056 0.000 1.066 230 T CA 1.215 63.279 62.100 -0.060 0.000 1.130 230 T CB -0.327 68.510 68.868 -0.051 0.000 0.864 230 T HN 0.376 nan 8.240 nan 0.000 0.481 231 K N 0.403 120.768 120.400 -0.060 0.000 2.400 231 K HA 0.208 4.533 4.320 0.008 0.000 0.194 231 K C 2.013 178.586 176.600 -0.046 0.000 1.033 231 K CA 0.432 56.689 56.287 -0.051 0.000 1.021 231 K CB 0.249 32.719 32.500 -0.049 0.000 0.808 231 K HN 0.341 nan 8.250 nan 0.000 0.505 232 K N -0.460 119.909 120.400 -0.052 0.000 2.425 232 K HA 0.217 4.542 4.320 0.008 0.000 0.201 232 K C 1.721 178.302 176.600 -0.031 0.000 1.128 232 K CA 0.213 56.474 56.287 -0.044 0.000 1.000 232 K CB 0.806 33.272 32.500 -0.057 0.000 0.961 232 K HN -0.016 nan 8.250 nan 0.000 0.555 233 A N 1.743 124.544 122.820 -0.031 0.000 1.930 233 A HA 0.141 4.466 4.320 0.008 0.000 0.217 233 A C 1.304 178.898 177.584 0.016 0.000 1.175 233 A CA 1.676 53.707 52.037 -0.010 0.000 0.627 233 A CB -0.744 18.249 19.000 -0.011 0.000 0.815 233 A HN 0.397 nan 8.150 nan 0.000 0.443 234 G N -1.462 107.344 108.800 0.011 0.000 2.539 234 G HA2 -0.242 3.723 3.960 0.008 0.000 0.256 234 G HA3 -0.242 3.723 3.960 0.008 0.000 0.256 234 G C -0.027 174.920 174.900 0.079 0.000 1.233 234 G CA 0.084 45.209 45.100 0.041 0.000 0.936 234 G HN 0.850 nan 8.290 nan 0.000 0.571 235 F N 3.753 123.695 119.950 -0.012 0.000 2.679 235 F HA 0.565 5.097 4.527 0.008 0.000 0.351 235 F C 0.886 176.683 175.800 -0.006 0.000 1.279 235 F CA 0.004 57.999 58.000 -0.009 0.000 1.227 235 F CB -0.644 38.351 39.000 -0.009 0.000 1.623 235 F HN 0.374 nan 8.300 nan 0.000 0.666 236 K N 2.752 123.299 120.400 0.245 0.000 2.508 236 K HA 0.333 4.658 4.320 0.008 0.000 0.260 236 K C -0.553 176.116 176.600 0.114 0.000 0.949 236 K CA -1.207 55.182 56.287 0.170 0.000 0.834 236 K CB 2.656 35.212 32.500 0.095 0.000 1.365 236 K HN 0.139 nan 8.250 nan 0.000 0.437 237 K N 1.696 122.156 120.400 0.100 0.000 2.326 237 K HA 0.285 4.610 4.320 0.008 0.000 0.275 237 K C -0.413 176.215 176.600 0.048 0.000 1.018 237 K CA 0.225 56.550 56.287 0.062 0.000 0.962 237 K CB 0.389 32.925 32.500 0.060 0.000 0.953 237 K HN 0.387 nan 8.250 nan 0.000 0.475 238 I N 1.979 122.569 120.570 0.032 0.000 2.499 238 I HA 0.319 4.494 4.170 0.008 0.000 0.288 238 I C -0.732 175.406 176.117 0.035 0.000 1.048 238 I CA -0.699 60.621 61.300 0.033 0.000 1.062 238 I CB 2.086 40.095 38.000 0.015 0.000 1.238 238 I HN 0.552 nan 8.210 nan 0.000 0.426 239 A N 7.821 130.673 122.820 0.053 0.000 2.343 239 A HA 0.927 5.252 4.320 0.008 0.000 0.316 239 A C -1.051 176.583 177.584 0.083 0.000 1.104 239 A CA -0.444 51.623 52.037 0.050 0.000 0.768 239 A CB 1.068 20.094 19.000 0.044 0.000 1.213 239 A HN 0.683 nan 8.150 nan 0.000 0.456 240 L N 2.078 123.341 121.223 0.067 0.000 2.410 240 L HA 0.536 4.881 4.340 0.008 0.000 0.270 240 L C -0.675 176.219 176.870 0.041 0.000 0.983 240 L CA -0.554 54.358 54.840 0.119 0.000 0.822 240 L CB 2.207 44.341 42.059 0.125 0.000 1.285 240 L HN 0.610 nan 8.230 nan 0.000 0.409 241 E N 5.093 125.308 120.200 0.026 0.000 2.186 241 E HA 0.542 4.897 4.350 0.008 0.000 0.255 241 E C -0.797 175.779 176.600 -0.039 0.000 0.881 241 E CA -0.213 56.149 56.400 -0.063 0.000 0.752 241 E CB 2.406 32.058 29.700 -0.079 0.000 1.176 241 E HN 0.485 nan 8.360 nan 0.000 0.421 242 L N 0.105 121.319 121.223 -0.015 0.000 2.535 242 L HA 0.745 5.090 4.340 0.008 0.000 0.259 242 L C 1.103 177.969 176.870 -0.007 0.000 1.263 242 L CA -1.003 53.855 54.840 0.030 0.000 1.282 242 L CB 0.488 42.608 42.059 0.101 0.000 1.901 242 L HN 0.438 nan 8.230 nan 0.000 0.572 243 G N -1.849 106.935 108.800 -0.026 0.000 2.990 243 G HA2 0.746 4.711 3.960 0.008 0.000 0.208 243 G HA3 0.746 4.711 3.960 0.008 0.000 0.208 243 G C -0.954 173.837 174.900 -0.182 0.000 1.334 243 G CA -0.298 44.766 45.100 -0.061 0.000 1.024 243 G HN 0.883 nan 8.290 nan 0.000 0.574 244 G N -2.832 105.788 108.800 -0.300 0.000 2.356 244 G HA2 0.466 4.431 3.960 0.008 0.000 0.294 244 G HA3 0.466 4.431 3.960 0.008 0.000 0.294 244 G C -1.919 172.869 174.900 -0.188 0.000 1.423 244 G CA -0.311 44.542 45.100 -0.413 0.000 0.806 244 G HN 1.028 nan 8.290 nan 0.000 0.527 245 V N 2.311 122.234 119.914 0.016 0.000 2.259 245 V HA 0.297 4.422 4.120 0.008 0.000 0.267 245 V C -0.393 175.817 176.094 0.193 0.000 1.051 245 V CA -1.185 61.195 62.300 0.134 0.000 0.830 245 V CB 0.567 32.518 31.823 0.212 0.000 1.080 245 V HN 0.527 nan 8.190 nan 0.000 0.467 246 N N 6.965 125.746 118.700 0.135 0.000 2.401 246 N HA 0.257 5.002 4.740 0.008 0.000 0.255 246 N C -2.568 172.950 175.510 0.013 0.000 1.110 246 N CA -1.060 52.050 53.050 0.101 0.000 0.949 246 N CB 1.712 40.251 38.487 0.087 0.000 1.110 246 N HN 0.352 nan 8.380 nan 0.000 0.490 247 P HA 0.186 nan 4.420 nan 0.000 0.285 247 P C -0.781 176.450 177.300 -0.114 0.000 1.259 247 P CA -0.327 62.737 63.100 -0.060 0.000 0.794 247 P CB 1.271 32.956 31.700 -0.024 0.000 0.940 248 N N 3.510 122.176 118.700 -0.057 0.000 2.399 248 N HA 0.396 5.141 4.740 0.008 0.000 0.280 248 N C -0.567 174.915 175.510 -0.046 0.000 1.008 248 N CA -0.549 52.488 53.050 -0.021 0.000 0.894 248 N CB 1.692 40.204 38.487 0.042 0.000 1.273 248 N HN 0.355 nan 8.380 nan 0.000 0.486 249 I N 2.084 122.631 120.570 -0.038 0.000 2.378 249 I HA 0.309 4.484 4.170 0.008 0.000 0.291 249 I C -0.326 175.735 176.117 -0.094 0.000 0.992 249 I CA -0.874 60.360 61.300 -0.110 0.000 1.154 249 I CB 1.996 39.893 38.000 -0.171 0.000 1.315 249 I HN 0.056 nan 8.210 nan 0.000 0.448 250 V N 7.314 127.099 119.914 -0.214 0.000 2.326 250 V HA 0.370 4.495 4.120 0.008 0.000 0.281 250 V C 0.256 176.218 176.094 -0.221 0.000 1.015 250 V CA -0.541 61.609 62.300 -0.250 0.000 0.823 250 V CB 1.205 32.676 31.823 -0.585 0.000 1.009 250 V HN 0.511 nan 8.190 nan 0.000 0.436 251 L N 4.371 125.490 121.223 -0.174 0.000 2.466 251 L HA 0.345 4.691 4.340 0.008 0.000 0.257 251 L C 1.823 178.635 176.870 -0.097 0.000 1.189 251 L CA -0.511 54.240 54.840 -0.148 0.000 0.813 251 L CB 0.752 42.708 42.059 -0.172 0.000 1.118 251 L HN 0.731 nan 8.230 nan 0.000 0.471 252 K N 0.213 120.574 120.400 -0.064 0.000 2.362 252 K HA -0.139 4.186 4.320 0.008 0.000 0.200 252 K C 0.718 177.304 176.600 -0.024 0.000 1.046 252 K CA 1.414 57.678 56.287 -0.039 0.000 0.952 252 K CB -0.126 32.362 32.500 -0.020 0.000 0.753 252 K HN 0.728 nan 8.250 nan 0.000 0.466 253 D N 1.053 121.437 120.400 -0.027 0.000 2.328 253 D HA 0.071 4.716 4.640 0.008 0.000 0.221 253 D C 0.193 176.489 176.300 -0.007 0.000 1.072 253 D CA -0.267 53.725 54.000 -0.013 0.000 0.850 253 D CB 0.135 40.927 40.800 -0.012 0.000 0.922 253 D HN 0.270 nan 8.370 nan 0.000 0.516 254 A N 0.882 123.696 122.820 -0.011 0.000 2.483 254 A HA 0.071 4.396 4.320 0.008 0.000 0.238 254 A C 0.327 177.927 177.584 0.028 0.000 1.070 254 A CA -0.244 51.804 52.037 0.019 0.000 0.770 254 A CB 0.220 19.227 19.000 0.012 0.000 1.008 254 A HN 0.152 nan 8.150 nan 0.000 0.497 255 D N 2.443 122.873 120.400 0.050 0.000 2.349 255 D HA 0.077 4.723 4.640 0.008 0.000 0.266 255 D C 1.008 177.336 176.300 0.046 0.000 1.293 255 D CA 0.138 54.167 54.000 0.048 0.000 0.926 255 D CB 0.274 41.108 40.800 0.056 0.000 1.090 255 D HN 0.486 nan 8.370 nan 0.000 0.502 256 L N 3.634 124.885 121.223 0.046 0.000 2.056 256 L HA -0.158 4.187 4.340 0.008 0.000 0.207 256 L C 2.036 178.944 176.870 0.063 0.000 1.078 256 L CA 0.785 55.670 54.840 0.074 0.000 0.749 256 L CB -0.344 41.773 42.059 0.097 0.000 0.901 256 L HN 0.451 nan 8.230 nan 0.000 0.433 257 N N -0.089 118.638 118.700 0.044 0.000 2.069 257 N HA -0.212 4.533 4.740 0.008 0.000 0.191 257 N C 1.786 177.321 175.510 0.041 0.000 1.031 257 N CA 1.229 54.300 53.050 0.035 0.000 0.852 257 N CB 0.037 38.542 38.487 0.030 0.000 1.018 257 N HN 0.279 nan 8.380 nan 0.000 0.423 258 K N 0.742 121.172 120.400 0.050 0.000 2.057 258 K HA -0.052 4.273 4.320 0.008 0.000 0.206 258 K C 2.181 178.814 176.600 0.054 0.000 1.050 258 K CA 1.040 57.371 56.287 0.074 0.000 0.935 258 K CB -0.202 32.359 32.500 0.101 0.000 0.715 258 K HN 0.175 nan 8.250 nan 0.000 0.439 259 A N 1.418 124.206 122.820 -0.053 0.000 1.877 259 A HA -0.121 4.204 4.320 0.008 0.000 0.216 259 A C 2.489 179.952 177.584 -0.201 0.000 1.186 259 A CA 1.459 53.217 52.037 -0.464 0.000 0.620 259 A CB -0.728 17.909 19.000 -0.605 0.000 0.822 259 A HN 0.057 nan 8.150 nan 0.000 0.443 260 V N 1.077 121.013 119.914 0.037 0.000 2.287 260 V HA -0.290 3.835 4.120 0.008 0.000 0.248 260 V C 2.352 178.530 176.094 0.140 0.000 1.053 260 V CA 2.231 64.601 62.300 0.117 0.000 1.027 260 V CB -1.031 30.805 31.823 0.022 0.000 0.646 260 V HN 0.560 nan 8.190 nan 0.000 0.447 261 N N 0.651 119.405 118.700 0.089 0.000 2.069 261 N HA -0.149 4.596 4.740 0.008 0.000 0.191 261 N C 1.872 177.462 175.510 0.135 0.000 1.031 261 N CA 1.817 54.928 53.050 0.101 0.000 0.852 261 N CB -0.631 37.904 38.487 0.079 0.000 1.018 261 N HN 0.503 nan 8.380 nan 0.000 0.423 262 A N 0.849 123.753 122.820 0.139 0.000 1.933 262 A HA -0.020 4.305 4.320 0.008 0.000 0.218 262 A C 2.345 180.051 177.584 0.203 0.000 1.175 262 A CA 0.925 53.084 52.037 0.202 0.000 0.628 262 A CB -0.609 18.604 19.000 0.355 0.000 0.814 262 A HN 0.224 nan 8.150 nan 0.000 0.444 263 L N -0.381 120.937 121.223 0.158 0.000 2.240 263 L HA -0.055 4.290 4.340 0.008 0.000 0.211 263 L C 2.241 179.315 176.870 0.341 0.000 1.106 263 L CA 0.137 55.092 54.840 0.192 0.000 0.793 263 L CB -0.292 41.798 42.059 0.051 0.000 0.927 263 L HN 0.288 nan 8.230 nan 0.000 0.446 264 I N 0.472 121.273 120.570 0.384 0.000 2.179 264 I HA -0.290 3.885 4.170 0.008 0.000 0.242 264 I C 2.448 178.715 176.117 0.251 0.000 1.088 264 I CA 1.660 63.155 61.300 0.325 0.000 1.357 264 I CB -0.777 37.343 38.000 0.201 0.000 1.051 264 I HN 0.299 nan 8.210 nan 0.000 0.409 265 K N 0.481 120.997 120.400 0.193 0.000 2.009 265 K HA -0.150 4.175 4.320 0.008 0.000 0.210 265 K C 2.141 178.815 176.600 0.123 0.000 1.049 265 K CA 1.631 58.014 56.287 0.161 0.000 0.929 265 K CB -0.641 31.947 32.500 0.146 0.000 0.714 265 K HN 0.421 nan 8.250 nan 0.000 0.440 266 G N 0.444 109.310 108.800 0.111 0.000 2.432 266 G HA2 -0.218 3.747 3.960 0.008 0.000 0.219 266 G HA3 -0.218 3.747 3.960 0.008 0.000 0.219 266 G C 1.509 176.392 174.900 -0.027 0.000 1.135 266 G CA 0.844 45.986 45.100 0.071 0.000 0.767 266 G HN 0.181 nan 8.290 nan 0.000 0.550 267 S N -0.120 115.490 115.700 -0.151 0.000 2.395 267 S HA 0.110 4.586 4.470 0.008 0.000 0.225 267 S C 1.454 175.691 174.600 -0.605 0.000 1.027 267 S CA 0.685 58.568 58.200 -0.528 0.000 0.965 267 S CB -0.142 62.458 63.200 -1.000 0.000 0.812 267 S HN 0.357 nan 8.310 nan 0.000 0.482 268 F N 0.166 120.178 119.950 0.102 0.000 2.784 268 F HA 0.436 4.968 4.527 0.008 0.000 0.323 268 F C 0.438 176.278 175.800 0.066 0.000 1.085 268 F CA -1.155 56.883 58.000 0.064 0.000 1.196 268 F CB -0.010 39.011 39.000 0.035 0.000 1.053 268 F HN -0.017 nan 8.300 nan 0.000 0.578 269 I N 1.691 122.388 120.570 0.211 0.000 2.919 269 I HA -0.256 3.919 4.170 0.008 0.000 0.303 269 I C 0.986 177.239 176.117 0.228 0.000 1.221 269 I CA 0.560 61.979 61.300 0.198 0.000 1.444 269 I CB -0.844 37.263 38.000 0.178 0.000 1.331 269 I HN 0.374 nan 8.210 nan 0.000 0.572 270 Y N 5.822 126.157 120.300 0.059 0.000 3.152 270 Y HA -0.321 4.234 4.550 0.008 0.000 0.212 270 Y C 1.204 177.125 175.900 0.035 0.000 1.198 270 Y CA 0.811 58.914 58.100 0.005 0.000 1.220 270 Y CB -1.324 37.084 38.460 -0.086 0.000 1.326 270 Y HN 0.817 nan 8.280 nan 0.000 0.562 271 A N -0.892 121.940 122.820 0.020 0.000 2.826 271 A HA 0.024 4.350 4.320 0.008 0.000 0.274 271 A C 2.579 180.158 177.584 -0.009 0.000 1.443 271 A CA 1.876 53.918 52.037 0.009 0.000 0.833 271 A CB -1.892 17.059 19.000 -0.082 0.000 1.023 271 A HN 2.572 nan 8.150 nan 0.000 0.600 272 G N -2.322 106.475 108.800 -0.005 0.000 2.155 272 G HA2 -0.307 3.658 3.960 0.008 0.000 0.257 272 G HA3 -0.307 3.658 3.960 0.008 0.000 0.257 272 G C 0.150 174.875 174.900 -0.291 0.000 0.983 272 G CA 0.876 45.929 45.100 -0.079 0.000 0.676 272 G HN 1.393 nan 8.290 nan 0.000 0.528 273 Q N 0.130 119.694 119.800 -0.394 0.000 2.894 273 Q HA 0.456 4.802 4.340 0.008 0.000 0.358 273 Q C -0.083 175.436 176.000 -0.801 0.000 1.155 273 Q CA -0.066 55.227 55.803 -0.850 0.000 0.960 273 Q CB 0.843 29.344 28.738 -0.395 0.000 1.428 273 Q HN 0.376 nan 8.270 nan 0.000 0.437 274 V N -0.443 119.056 119.914 -0.690 0.000 2.735 274 V HA 0.063 4.188 4.120 0.008 0.000 0.310 274 V C 1.233 177.231 176.094 -0.160 0.000 1.061 274 V CA -0.973 61.207 62.300 -0.200 0.000 0.913 274 V CB 1.407 33.249 31.823 0.033 0.000 1.005 274 V HN 0.671 nan 8.190 nan 0.000 0.428 275 C N 1.929 121.293 119.300 0.108 0.000 2.410 275 C HA -0.068 4.397 4.460 0.008 0.000 0.281 275 C C 1.694 176.738 174.990 0.089 0.000 1.318 275 C CA 1.004 60.155 59.018 0.221 0.000 1.776 275 C CB -1.402 26.435 27.740 0.162 0.000 1.942 275 C HN 0.859 nan 8.230 nan 0.000 0.508 276 I N -0.489 120.088 120.570 0.011 0.000 3.904 276 I HA 0.249 4.424 4.170 0.008 0.000 0.333 276 I C 0.488 176.619 176.117 0.024 0.000 1.361 276 I CA -0.307 60.994 61.300 0.001 0.000 1.116 276 I CB -0.549 37.398 38.000 -0.089 0.000 1.028 276 I HN -0.000 nan 8.210 nan 0.000 0.398 277 S N 1.736 117.434 115.700 -0.004 0.000 2.558 277 S HA 0.118 4.593 4.470 0.008 0.000 0.287 277 S C 0.524 175.130 174.600 0.011 0.000 1.321 277 S CA -0.410 57.783 58.200 -0.013 0.000 1.048 277 S CB 1.321 64.479 63.200 -0.070 0.000 0.844 277 S HN 0.210 nan 8.310 nan 0.000 0.512 278 V N 3.242 123.153 119.914 -0.005 0.000 2.493 278 V HA 0.125 4.250 4.120 0.008 0.000 0.292 278 V C 1.470 177.567 176.094 0.004 0.000 1.016 278 V CA 0.994 63.292 62.300 -0.002 0.000 1.097 278 V CB 0.436 32.241 31.823 -0.030 0.000 0.947 278 V HN 1.141 nan 8.190 nan 0.000 0.479 279 G N 4.830 113.649 108.800 0.032 0.000 2.673 279 G HA2 0.315 4.280 3.960 0.008 0.000 0.208 279 G HA3 0.315 4.280 3.960 0.008 0.000 0.208 279 G C 0.270 175.203 174.900 0.055 0.000 1.128 279 G CA 0.315 45.450 45.100 0.059 0.000 0.805 279 G HN 0.688 nan 8.290 nan 0.000 0.526 280 M N -0.947 118.674 119.600 0.034 0.000 2.534 280 M HA 0.620 5.105 4.480 0.008 0.000 0.280 280 M C -2.246 174.040 176.300 -0.022 0.000 1.217 280 M CA -0.815 54.498 55.300 0.022 0.000 0.893 280 M CB 2.070 34.699 32.600 0.047 0.000 1.730 280 M HN -0.195 nan 8.290 nan 0.000 0.483 281 I N 3.408 123.946 120.570 -0.054 0.000 2.389 281 I HA 0.459 4.634 4.170 0.008 0.000 0.288 281 I C -1.065 174.980 176.117 -0.120 0.000 0.999 281 I CA -0.802 60.419 61.300 -0.132 0.000 1.129 281 I CB 1.908 39.768 38.000 -0.232 0.000 1.288 281 I HN 0.634 nan 8.210 nan 0.000 0.444 282 L N 7.130 128.278 121.223 -0.125 0.000 2.282 282 L HA 0.625 4.971 4.340 0.008 0.000 0.288 282 L C -0.416 176.338 176.870 -0.192 0.000 1.033 282 L CA -0.728 54.049 54.840 -0.104 0.000 0.807 282 L CB 1.688 43.724 42.059 -0.038 0.000 1.209 282 L HN 0.339 nan 8.230 nan 0.000 0.423 283 V N 3.126 122.930 119.914 -0.184 0.000 2.709 283 V HA 0.278 4.403 4.120 0.008 0.000 0.308 283 V C -0.448 175.568 176.094 -0.129 0.000 1.062 283 V CA -0.596 61.554 62.300 -0.251 0.000 0.901 283 V CB 2.283 33.876 31.823 -0.383 0.000 1.003 283 V HN 0.799 nan 8.190 nan 0.000 0.425 284 D N 3.984 124.312 120.400 -0.119 0.000 2.493 284 D HA -0.003 4.642 4.640 0.008 0.000 0.240 284 D C 1.107 177.387 176.300 -0.033 0.000 1.142 284 D CA 0.502 54.468 54.000 -0.057 0.000 0.872 284 D CB 1.211 41.980 40.800 -0.050 0.000 1.173 284 D HN 0.750 nan 8.370 nan 0.000 0.467 285 E N 1.236 121.429 120.200 -0.011 0.000 2.114 285 E HA -0.261 4.094 4.350 0.008 0.000 0.199 285 E C 1.961 178.566 176.600 0.008 0.000 1.008 285 E CA 1.689 58.091 56.400 0.003 0.000 0.810 285 E CB -0.001 29.704 29.700 0.008 0.000 0.739 285 E HN 0.558 nan 8.360 nan 0.000 0.456 286 S N 0.789 116.492 115.700 0.004 0.000 2.447 286 S HA -0.120 4.355 4.470 0.008 0.000 0.233 286 S C 1.855 176.463 174.600 0.014 0.000 1.006 286 S CA 1.154 59.360 58.200 0.009 0.000 0.957 286 S CB -0.416 62.787 63.200 0.006 0.000 0.773 286 S HN 0.458 nan 8.310 nan 0.000 0.507 287 I N -2.876 117.701 120.570 0.012 0.000 4.147 287 I HA 0.647 4.822 4.170 0.008 0.000 0.329 287 I C 1.839 177.997 176.117 0.067 0.000 1.424 287 I CA -0.044 61.275 61.300 0.032 0.000 1.127 287 I CB 0.016 38.027 38.000 0.018 0.000 1.128 287 I HN 0.165 nan 8.210 nan 0.000 0.417 288 A N 1.846 124.697 122.820 0.052 0.000 1.877 288 A HA -0.169 4.156 4.320 0.008 0.000 0.216 288 A C 1.906 179.567 177.584 0.128 0.000 1.186 288 A CA 2.215 54.303 52.037 0.085 0.000 0.620 288 A CB -0.577 18.451 19.000 0.048 0.000 0.822 288 A HN 0.462 nan 8.150 nan 0.000 0.443 289 D N -0.098 120.353 120.400 0.085 0.000 2.104 289 D HA -0.138 4.507 4.640 0.008 0.000 0.194 289 D C 1.933 178.280 176.300 0.078 0.000 0.994 289 D CA 1.507 55.552 54.000 0.074 0.000 0.830 289 D CB -0.294 40.535 40.800 0.049 0.000 0.959 289 D HN 0.508 nan 8.370 nan 0.000 0.452 290 K N -0.210 120.239 120.400 0.082 0.000 2.057 290 K HA -0.107 4.219 4.320 0.008 0.000 0.206 290 K C 2.131 178.782 176.600 0.085 0.000 1.050 290 K CA 0.551 56.880 56.287 0.070 0.000 0.935 290 K CB -0.276 32.263 32.500 0.066 0.000 0.715 290 K HN 0.092 nan 8.250 nan 0.000 0.439 291 F N 1.988 121.938 119.950 0.000 0.000 2.102 291 F HA -0.161 4.371 4.527 0.008 0.000 0.298 291 F C 1.906 177.735 175.800 0.048 0.000 1.105 291 F CA 1.273 59.269 58.000 -0.007 0.000 1.239 291 F CB -0.176 38.784 39.000 -0.066 0.000 0.991 291 F HN -0.122 nan 8.300 nan 0.000 0.474 292 I N 0.441 121.071 120.570 0.100 0.000 2.163 292 I HA -0.317 3.858 4.170 0.008 0.000 0.243 292 I C 2.565 178.677 176.117 -0.008 0.000 1.085 292 I CA 1.963 63.298 61.300 0.059 0.000 1.347 292 I CB -0.685 37.401 38.000 0.145 0.000 1.044 292 I HN 0.297 nan 8.210 nan 0.000 0.408 293 E N 1.046 121.243 120.200 -0.005 0.000 2.058 293 E HA -0.270 4.085 4.350 0.008 0.000 0.194 293 E C 2.347 178.913 176.600 -0.057 0.000 0.997 293 E CA 1.599 57.989 56.400 -0.017 0.000 0.801 293 E CB -0.061 29.637 29.700 -0.004 0.000 0.746 293 E HN 0.416 nan 8.360 nan 0.000 0.450 294 M N -0.330 119.212 119.600 -0.096 0.000 2.117 294 M HA -0.120 4.365 4.480 0.008 0.000 0.262 294 M C 2.174 178.391 176.300 -0.138 0.000 1.065 294 M CA 1.308 56.539 55.300 -0.114 0.000 1.114 294 M CB -0.322 32.207 32.600 -0.119 0.000 1.361 294 M HN 0.160 nan 8.290 nan 0.000 0.408 295 F N 0.593 120.279 119.950 -0.439 0.000 2.113 295 F HA -0.131 4.401 4.527 0.008 0.000 0.297 295 F C 2.093 177.803 175.800 -0.151 0.000 1.103 295 F CA 1.266 59.028 58.000 -0.398 0.000 1.248 295 F CB -0.378 38.193 39.000 -0.715 0.000 0.999 295 F HN -0.221 nan 8.300 nan 0.000 0.475 296 V N 0.910 120.761 119.914 -0.104 0.000 2.287 296 V HA -0.346 3.779 4.120 0.008 0.000 0.248 296 V C 2.204 178.205 176.094 -0.155 0.000 1.053 296 V CA 2.179 64.403 62.300 -0.127 0.000 1.027 296 V CB -0.884 30.928 31.823 -0.019 0.000 0.646 296 V HN 0.343 nan 8.190 nan 0.000 0.447 297 N N 0.152 118.782 118.700 -0.117 0.000 2.149 297 N HA -0.140 4.606 4.740 0.008 0.000 0.188 297 N C 1.782 177.221 175.510 -0.119 0.000 1.019 297 N CA 1.133 54.124 53.050 -0.099 0.000 0.857 297 N CB -0.275 38.170 38.487 -0.070 0.000 0.997 297 N HN 0.410 nan 8.380 nan 0.000 0.426 298 K N 0.622 120.932 120.400 -0.149 0.000 2.155 298 K HA 0.142 4.467 4.320 0.008 0.000 0.203 298 K C 1.845 178.329 176.600 -0.192 0.000 1.052 298 K CA 0.657 56.859 56.287 -0.140 0.000 0.948 298 K CB -0.252 32.181 32.500 -0.113 0.000 0.728 298 K HN 0.135 nan 8.250 nan 0.000 0.448 299 A N 1.775 124.415 122.820 -0.299 0.000 1.968 299 A HA -0.118 4.207 4.320 0.008 0.000 0.217 299 A C 2.049 179.456 177.584 -0.296 0.000 1.169 299 A CA 1.171 52.979 52.037 -0.383 0.000 0.638 299 A CB -0.240 18.461 19.000 -0.499 0.000 0.812 299 A HN 0.205 nan 8.150 nan 0.000 0.446 300 K N -0.216 120.063 120.400 -0.201 0.000 2.160 300 K HA -0.135 4.190 4.320 0.008 0.000 0.206 300 K C 1.578 178.113 176.600 -0.108 0.000 1.047 300 K CA 1.751 57.957 56.287 -0.134 0.000 0.930 300 K CB -0.306 32.135 32.500 -0.099 0.000 0.720 300 K HN 0.563 nan 8.250 nan 0.000 0.450 301 V N -0.999 118.851 119.914 -0.107 0.000 3.647 301 V HA 0.179 4.304 4.120 0.008 0.000 0.279 301 V C 0.551 176.601 176.094 -0.074 0.000 1.314 301 V CA -0.165 62.090 62.300 -0.075 0.000 1.125 301 V CB -0.633 31.154 31.823 -0.059 0.000 0.907 301 V HN 0.026 nan 8.190 nan 0.000 0.434 302 L N 2.333 123.489 121.223 -0.111 0.000 2.485 302 L HA 0.257 4.602 4.340 0.008 0.000 0.275 302 L C 0.278 177.107 176.870 -0.069 0.000 1.207 302 L CA 0.191 54.967 54.840 -0.105 0.000 0.855 302 L CB -0.006 41.941 42.059 -0.187 0.000 1.114 302 L HN 0.284 nan 8.230 nan 0.000 0.485 303 N N 2.611 121.282 118.700 -0.049 0.000 2.420 303 N HA 0.220 4.965 4.740 0.008 0.000 0.249 303 N C -0.762 174.721 175.510 -0.045 0.000 1.033 303 N CA -0.202 52.830 53.050 -0.030 0.000 0.944 303 N CB 1.650 40.123 38.487 -0.023 0.000 1.113 303 N HN 0.194 nan 8.380 nan 0.000 0.502 304 V N 1.308 121.199 119.914 -0.038 0.000 2.370 304 V HA 0.853 4.978 4.120 0.008 0.000 0.279 304 V C 0.906 176.970 176.094 -0.050 0.000 1.029 304 V CA -0.342 61.894 62.300 -0.107 0.000 0.870 304 V CB 0.831 32.498 31.823 -0.259 0.000 0.984 304 V HN 0.880 nan 8.190 nan 0.000 0.451 305 G N 3.945 112.718 108.800 -0.045 0.000 2.392 305 G HA2 0.086 4.051 3.960 0.008 0.000 0.260 305 G HA3 0.086 4.051 3.960 0.008 0.000 0.260 305 G C -1.003 173.756 174.900 -0.234 0.000 1.226 305 G CA -0.776 44.332 45.100 0.013 0.000 0.913 305 G HN 0.533 nan 8.290 nan 0.000 0.483 306 N N 1.982 120.356 118.700 -0.542 0.000 2.440 306 N HA 0.228 4.974 4.740 0.008 0.000 0.265 306 N C -1.129 174.084 175.510 -0.494 0.000 1.239 306 N CA -1.377 51.034 53.050 -1.064 0.000 0.909 306 N CB 1.669 39.735 38.487 -0.703 0.000 1.066 306 N HN 0.040 nan 8.380 nan 0.000 0.474 307 P HA -0.089 nan 4.420 nan 0.000 0.222 307 P C 1.427 178.647 177.300 -0.134 0.000 1.147 307 P CA 0.877 63.872 63.100 -0.175 0.000 0.790 307 P CB 0.367 32.014 31.700 -0.088 0.000 0.780 308 L N -0.973 120.154 121.223 -0.161 0.000 2.376 308 L HA 0.013 4.358 4.340 0.008 0.000 0.219 308 L C 1.170 177.989 176.870 -0.085 0.000 1.133 308 L CA 0.481 55.261 54.840 -0.099 0.000 0.816 308 L CB -0.582 41.427 42.059 -0.083 0.000 0.933 308 L HN -0.026 nan 8.230 nan 0.000 0.449 309 D N 0.483 120.818 120.400 -0.109 0.000 2.383 309 D HA -0.052 4.593 4.640 0.008 0.000 0.252 309 D C 0.996 177.262 176.300 -0.056 0.000 1.166 309 D CA 0.098 54.052 54.000 -0.076 0.000 0.879 309 D CB 1.200 41.950 40.800 -0.084 0.000 1.164 309 D HN 0.060 nan 8.370 nan 0.000 0.462 310 E N 3.024 123.201 120.200 -0.038 0.000 2.267 310 E HA -0.173 4.182 4.350 0.008 0.000 0.197 310 E C 1.159 177.745 176.600 -0.024 0.000 0.998 310 E CA 0.948 57.332 56.400 -0.027 0.000 0.830 310 E CB 0.176 29.864 29.700 -0.019 0.000 0.751 310 E HN 0.573 nan 8.360 nan 0.000 0.491 311 K N 0.338 120.722 120.400 -0.027 0.000 2.400 311 K HA 0.062 4.387 4.320 0.008 0.000 0.194 311 K C 0.600 177.185 176.600 -0.026 0.000 1.033 311 K CA 0.184 56.458 56.287 -0.022 0.000 1.021 311 K CB 0.207 32.696 32.500 -0.019 0.000 0.808 311 K HN -0.089 nan 8.250 nan 0.000 0.505 312 T N 2.353 116.884 114.554 -0.038 0.000 2.853 312 T HA 0.007 4.362 4.350 0.008 0.000 0.298 312 T C 0.498 175.184 174.700 -0.024 0.000 0.978 312 T CA 0.081 62.154 62.100 -0.044 0.000 1.152 312 T CB 0.851 69.673 68.868 -0.078 0.000 0.914 312 T HN 0.089 nan 8.240 nan 0.000 0.539 313 D N 1.842 122.230 120.400 -0.021 0.000 2.262 313 D HA 0.086 4.731 4.640 0.008 0.000 0.212 313 D C 0.344 176.651 176.300 0.013 0.000 0.964 313 D CA 0.734 54.733 54.000 -0.001 0.000 0.875 313 D CB 0.551 41.345 40.800 -0.011 0.000 0.996 313 D HN 0.277 nan 8.370 nan 0.000 0.497 314 V N 0.991 120.894 119.914 -0.018 0.000 2.482 314 V HA 0.573 4.698 4.120 0.008 0.000 0.295 314 V C 0.621 176.694 176.094 -0.036 0.000 1.026 314 V CA -0.870 61.422 62.300 -0.015 0.000 0.856 314 V CB 1.613 33.402 31.823 -0.057 0.000 1.001 314 V HN 0.047 nan 8.190 nan 0.000 0.424 315 G N 5.222 114.022 108.800 0.001 0.000 2.531 315 G HA2 0.690 4.655 3.960 0.008 0.000 0.281 315 G HA3 0.690 4.655 3.960 0.008 0.000 0.281 315 G C -2.647 172.272 174.900 0.032 0.000 1.382 315 G CA -1.328 43.780 45.100 0.013 0.000 1.045 315 G HN 0.548 nan 8.290 nan 0.000 0.533 316 P HA 0.257 nan 4.420 nan 0.000 0.276 316 P C 0.024 177.346 177.300 0.035 0.000 1.252 316 P CA -0.417 62.739 63.100 0.094 0.000 0.802 316 P CB 1.136 32.933 31.700 0.162 0.000 1.035 317 L N 1.256 122.518 121.223 0.065 0.000 2.472 317 L HA 0.072 4.417 4.340 0.008 0.000 0.260 317 L C 2.180 179.064 176.870 0.023 0.000 1.209 317 L CA -0.393 54.483 54.840 0.061 0.000 0.817 317 L CB -0.146 42.023 42.059 0.183 0.000 1.106 317 L HN 0.288 nan 8.230 nan 0.000 0.479 318 I N 0.129 120.662 120.570 -0.062 0.000 2.756 318 I HA -0.110 4.065 4.170 0.008 0.000 0.262 318 I C 0.842 176.880 176.117 -0.131 0.000 1.225 318 I CA 0.807 61.982 61.300 -0.208 0.000 1.472 318 I CB -0.056 37.478 38.000 -0.776 0.000 1.094 318 I HN 0.681 nan 8.210 nan 0.000 0.454 319 S N -3.019 112.663 115.700 -0.031 0.000 2.547 319 S HA 0.339 4.814 4.470 0.008 0.000 0.270 319 S C 0.561 175.209 174.600 0.080 0.000 1.150 319 S CA -0.367 57.839 58.200 0.010 0.000 0.850 319 S CB 1.069 64.260 63.200 -0.016 0.000 1.118 319 S HN -0.175 nan 8.310 nan 0.000 0.461 320 V N 1.658 121.610 119.914 0.064 0.000 2.343 320 V HA -0.129 3.996 4.120 0.008 0.000 0.247 320 V C 2.746 178.905 176.094 0.109 0.000 1.051 320 V CA 2.295 64.643 62.300 0.080 0.000 1.036 320 V CB -1.106 30.747 31.823 0.050 0.000 0.654 320 V HN 1.038 nan 8.190 nan 0.000 0.451 321 E N -0.134 120.125 120.200 0.099 0.000 2.070 321 E HA -0.347 4.008 4.350 0.008 0.000 0.197 321 E C 2.245 178.959 176.600 0.190 0.000 1.004 321 E CA 2.167 58.638 56.400 0.118 0.000 0.805 321 E CB -0.174 29.573 29.700 0.078 0.000 0.744 321 E HN 0.777 nan 8.360 nan 0.000 0.451 322 H N -0.229 118.895 119.070 0.091 0.000 2.326 322 H HA 0.001 4.562 4.556 0.008 0.000 0.301 322 H C 1.754 177.236 175.328 0.256 0.000 1.081 322 H CA 1.981 58.120 56.048 0.151 0.000 1.334 322 H CB -0.345 29.458 29.762 0.069 0.000 1.385 322 H HN 0.226 nan 8.280 nan 0.000 0.504 323 A N 0.676 123.581 122.820 0.141 0.000 1.908 323 A HA -0.212 4.113 4.320 0.008 0.000 0.218 323 A C 2.257 179.971 177.584 0.216 0.000 1.181 323 A CA 1.947 54.095 52.037 0.184 0.000 0.627 323 A CB -0.487 18.673 19.000 0.268 0.000 0.818 323 A HN 0.681 nan 8.150 nan 0.000 0.445 324 E N -1.825 118.484 120.200 0.182 0.000 2.072 324 E HA -0.223 4.133 4.350 0.008 0.000 0.191 324 E C 1.760 178.457 176.600 0.162 0.000 0.985 324 E CA 1.226 57.723 56.400 0.162 0.000 0.801 324 E CB -0.262 29.519 29.700 0.136 0.000 0.750 324 E HN 0.870 nan 8.360 nan 0.000 0.452 325 W N 1.283 122.577 121.300 -0.011 0.000 2.355 325 W HA -0.228 4.437 4.660 0.009 0.000 0.309 325 W C 1.974 178.449 176.519 -0.073 0.000 1.206 325 W CA 1.296 58.622 57.345 -0.031 0.000 1.284 325 W CB -0.346 29.100 29.460 -0.024 0.000 1.145 325 W HN -0.195 nan 8.180 nan 0.000 0.502 326 V N 0.894 120.712 119.914 -0.159 0.000 2.332 326 V HA -0.348 3.777 4.120 0.008 0.000 0.248 326 V C 2.270 178.219 176.094 -0.243 0.000 1.055 326 V CA 2.430 64.467 62.300 -0.439 0.000 1.038 326 V CB -1.109 30.358 31.823 -0.593 0.000 0.651 326 V HN 0.340 nan 8.190 nan 0.000 0.450 327 E N 0.279 120.528 120.200 0.082 0.000 2.070 327 E HA -0.295 4.060 4.350 0.008 0.000 0.197 327 E C 2.248 178.848 176.600 -0.000 0.000 1.004 327 E CA 1.711 58.225 56.400 0.190 0.000 0.805 327 E CB -0.072 29.744 29.700 0.194 0.000 0.744 327 E HN 0.584 nan 8.360 nan 0.000 0.451 328 K N -0.242 120.098 120.400 -0.101 0.000 2.097 328 K HA -0.101 4.225 4.320 0.008 0.000 0.205 328 K C 2.101 178.570 176.600 -0.218 0.000 1.050 328 K CA 1.248 57.452 56.287 -0.139 0.000 0.938 328 K CB 0.082 32.501 32.500 -0.136 0.000 0.718 328 K HN 0.044 nan 8.250 nan 0.000 0.442 329 V N 0.731 120.401 119.914 -0.407 0.000 2.358 329 V HA -0.205 3.920 4.120 0.008 0.000 0.246 329 V C 2.188 178.165 176.094 -0.196 0.000 1.047 329 V CA 1.375 63.435 62.300 -0.399 0.000 1.035 329 V CB -0.270 31.135 31.823 -0.696 0.000 0.658 329 V HN 0.073 nan 8.190 nan 0.000 0.452 330 V N -0.052 119.781 119.914 -0.134 0.000 2.295 330 V HA -0.288 3.837 4.120 0.008 0.000 0.246 330 V C 2.431 178.519 176.094 -0.011 0.000 1.049 330 V CA 2.139 64.425 62.300 -0.023 0.000 1.024 330 V CB -0.694 31.181 31.823 0.086 0.000 0.648 330 V HN 0.603 nan 8.190 nan 0.000 0.447 331 E N -0.010 120.179 120.200 -0.018 0.000 2.070 331 E HA -0.327 4.028 4.350 0.008 0.000 0.197 331 E C 2.236 178.824 176.600 -0.020 0.000 1.004 331 E CA 1.754 58.146 56.400 -0.013 0.000 0.805 331 E CB -0.186 29.505 29.700 -0.016 0.000 0.744 331 E HN 0.431 nan 8.360 nan 0.000 0.451 332 K N 0.978 121.353 120.400 -0.041 0.000 2.032 332 K HA -0.149 4.176 4.320 0.008 0.000 0.209 332 K C 1.907 178.497 176.600 -0.017 0.000 1.048 332 K CA 1.505 57.773 56.287 -0.032 0.000 0.927 332 K CB -0.426 32.043 32.500 -0.051 0.000 0.712 332 K HN 0.116 nan 8.250 nan 0.000 0.441 333 A N 0.575 123.382 122.820 -0.021 0.000 1.940 333 A HA -0.155 4.170 4.320 0.008 0.000 0.219 333 A C 2.248 179.838 177.584 0.011 0.000 1.176 333 A CA 1.920 53.957 52.037 -0.001 0.000 0.631 333 A CB -0.716 18.285 19.000 0.002 0.000 0.814 333 A HN 0.383 nan 8.150 nan 0.000 0.446 334 I N -0.552 120.024 120.570 0.011 0.000 2.286 334 I HA -0.192 3.983 4.170 0.008 0.000 0.245 334 I C 1.879 178.003 176.117 0.011 0.000 1.104 334 I CA 1.296 62.606 61.300 0.015 0.000 1.397 334 I CB -0.475 37.535 38.000 0.016 0.000 1.072 334 I HN 0.188 nan 8.210 nan 0.000 0.417 335 D N 1.090 121.493 120.400 0.006 0.000 2.158 335 D HA -0.206 4.439 4.640 0.008 0.000 0.197 335 D C 1.912 178.218 176.300 0.009 0.000 0.995 335 D CA 1.294 55.298 54.000 0.006 0.000 0.846 335 D CB -0.179 40.622 40.800 0.002 0.000 0.941 335 D HN 0.408 nan 8.370 nan 0.000 0.456 336 E N -1.001 119.205 120.200 0.010 0.000 2.511 336 E HA 0.163 4.518 4.350 0.008 0.000 0.196 336 E C 1.131 177.741 176.600 0.016 0.000 1.066 336 E CA 0.466 56.874 56.400 0.013 0.000 0.871 336 E CB 0.327 30.036 29.700 0.015 0.000 0.863 336 E HN 0.339 nan 8.360 nan 0.000 0.520 337 G N 0.853 109.663 108.800 0.017 0.000 2.192 337 G HA2 -0.195 3.770 3.960 0.008 0.000 0.193 337 G HA3 -0.195 3.770 3.960 0.008 0.000 0.193 337 G C 0.481 175.395 174.900 0.024 0.000 0.999 337 G CA -0.453 44.658 45.100 0.019 0.000 0.659 337 G HN 0.438 nan 8.290 nan 0.000 0.503 338 G N 0.231 109.046 108.800 0.026 0.000 2.380 338 G HA2 0.405 4.371 3.960 0.008 0.000 0.242 338 G HA3 0.405 4.371 3.960 0.008 0.000 0.242 338 G C 0.094 175.015 174.900 0.035 0.000 1.298 338 G CA 0.475 45.595 45.100 0.034 0.000 0.878 338 G HN 0.516 nan 8.290 nan 0.000 0.542 339 K N 2.464 122.889 120.400 0.042 0.000 2.253 339 K HA 0.307 4.632 4.320 0.008 0.000 0.277 339 K C -0.420 176.211 176.600 0.051 0.000 1.053 339 K CA -0.873 55.438 56.287 0.041 0.000 0.892 339 K CB 0.815 33.339 32.500 0.040 0.000 1.102 339 K HN 0.303 nan 8.250 nan 0.000 0.469 340 L N 6.317 127.567 121.223 0.045 0.000 2.361 340 L HA 0.120 4.465 4.340 0.008 0.000 0.278 340 L C 0.196 177.096 176.870 0.050 0.000 1.113 340 L CA 0.506 55.378 54.840 0.052 0.000 0.849 340 L CB 0.536 42.620 42.059 0.041 0.000 1.155 340 L HN 0.829 nan 8.230 nan 0.000 0.452 341 L N 5.123 126.386 121.223 0.067 0.000 2.537 341 L HA 0.331 4.677 4.340 0.008 0.000 0.224 341 L C -0.350 176.547 176.870 0.044 0.000 1.065 341 L CA -0.023 54.853 54.840 0.060 0.000 0.860 341 L CB 0.257 42.368 42.059 0.087 0.000 1.086 341 L HN 0.514 nan 8.230 nan 0.000 0.482 342 L N -0.839 120.416 121.223 0.054 0.000 2.545 342 L HA 0.697 5.042 4.340 0.008 0.000 0.258 342 L C 0.043 176.940 176.870 0.045 0.000 0.942 342 L CA 0.465 55.321 54.840 0.028 0.000 0.855 342 L CB 1.651 43.717 42.059 0.011 0.000 1.374 342 L HN 0.159 nan 8.230 nan 0.000 0.411 343 G N 2.730 111.535 108.800 0.009 0.000 2.523 343 G HA2 0.214 4.179 3.960 0.008 0.000 0.271 343 G HA3 0.214 4.179 3.960 0.008 0.000 0.271 343 G C 0.916 175.820 174.900 0.006 0.000 1.146 343 G CA 0.643 45.755 45.100 0.019 0.000 0.961 343 G HN 2.433 nan 8.290 nan 0.000 0.549 344 G N -0.685 108.156 108.800 0.068 0.000 2.176 344 G HA2 0.026 3.991 3.960 0.008 0.000 0.252 344 G HA3 0.026 3.991 3.960 0.008 0.000 0.252 344 G C 0.146 174.970 174.900 -0.127 0.000 1.024 344 G CA 1.976 47.105 45.100 0.048 0.000 0.755 344 G HN 1.794 nan 8.290 nan 0.000 0.507 345 K N -1.221 119.016 120.400 -0.272 0.000 2.385 345 K HA 0.838 5.163 4.320 0.008 0.000 0.248 345 K C -0.395 175.917 176.600 -0.481 0.000 0.955 345 K CA -1.268 54.818 56.287 -0.334 0.000 0.816 345 K CB 2.496 34.804 32.500 -0.321 0.000 1.250 345 K HN 0.184 nan 8.250 nan 0.000 0.434 346 R N 0.937 121.228 120.500 -0.348 0.000 2.673 346 R HA 0.202 4.548 4.340 0.008 0.000 0.281 346 R C -1.825 174.447 176.300 -0.047 0.000 0.991 346 R CA -0.521 55.413 56.100 -0.278 0.000 0.896 346 R CB 1.723 31.847 30.300 -0.293 0.000 1.201 346 R HN 0.810 nan 8.270 nan 0.000 0.457 347 D N 3.859 124.290 120.400 0.051 0.000 2.389 347 D HA 0.285 4.930 4.640 0.008 0.000 0.256 347 D C -0.445 175.855 176.300 -0.001 0.000 1.239 347 D CA -0.180 53.844 54.000 0.040 0.000 0.925 347 D CB 0.583 41.452 40.800 0.115 0.000 1.145 347 D HN 0.695 nan 8.370 nan 0.000 0.542 348 K N 1.121 121.516 120.400 -0.009 0.000 1.692 348 K HA -0.305 4.020 4.320 0.008 0.000 0.132 348 K C 1.049 177.670 176.600 0.035 0.000 1.028 348 K CA 1.773 58.057 56.287 -0.004 0.000 0.304 348 K CB -1.419 31.055 32.500 -0.044 0.000 0.686 348 K HN 0.349 nan 8.250 nan 0.000 0.815 349 A N 0.546 123.383 122.820 0.028 0.000 2.218 349 A HA 0.172 4.497 4.320 0.008 0.000 0.209 349 A C 0.525 178.169 177.584 0.101 0.000 1.168 349 A CA 0.201 52.287 52.037 0.082 0.000 0.804 349 A CB 0.039 19.076 19.000 0.063 0.000 0.834 349 A HN 0.262 nan 8.150 nan 0.000 0.482 350 L N 0.518 121.765 121.223 0.040 0.000 2.407 350 L HA 0.413 4.758 4.340 0.008 0.000 0.282 350 L C -0.887 175.969 176.870 -0.023 0.000 1.110 350 L CA 0.041 54.876 54.840 -0.008 0.000 0.863 350 L CB -0.461 41.560 42.059 -0.063 0.000 1.207 350 L HN 0.239 nan 8.230 nan 0.000 0.454 351 F N 4.834 124.726 119.950 -0.097 0.000 2.411 351 F HA 0.413 4.944 4.527 0.008 0.000 0.352 351 F C -0.452 175.284 175.800 -0.105 0.000 1.123 351 F CA -0.383 57.609 58.000 -0.014 0.000 1.044 351 F CB 0.656 39.677 39.000 0.035 0.000 1.135 351 F HN 0.336 nan 8.300 nan 0.000 0.461 352 Y N 5.616 125.907 120.300 -0.015 0.000 2.304 352 Y HA 0.286 4.841 4.550 0.008 0.000 0.327 352 Y C -1.878 174.091 175.900 0.115 0.000 1.209 352 Y CA -2.362 55.742 58.100 0.007 0.000 1.299 352 Y CB -0.028 38.368 38.460 -0.106 0.000 1.249 352 Y HN 0.474 nan 8.280 nan 0.000 0.519 353 P HA -0.061 nan 4.420 nan 0.000 0.258 353 P C -0.829 176.535 177.300 0.106 0.000 1.172 353 P CA 0.801 63.833 63.100 -0.114 0.000 0.762 353 P CB 0.267 31.556 31.700 -0.684 0.000 0.764 354 T N 5.055 119.791 114.554 0.302 0.000 2.848 354 T HA 0.638 4.993 4.350 0.008 0.000 0.285 354 T C -0.103 174.780 174.700 0.305 0.000 0.995 354 T CA -0.310 61.962 62.100 0.287 0.000 0.970 354 T CB 0.608 69.700 68.868 0.374 0.000 0.976 354 T HN 0.140 nan 8.240 nan 0.000 0.441 355 I N 3.773 124.485 120.570 0.237 0.000 2.533 355 I HA 0.531 4.706 4.170 0.008 0.000 0.290 355 I C -1.391 174.834 176.117 0.181 0.000 1.056 355 I CA -0.947 60.509 61.300 0.260 0.000 1.057 355 I CB 1.945 40.124 38.000 0.298 0.000 1.240 355 I HN 0.320 nan 8.210 nan 0.000 0.423 356 L N 4.971 126.293 121.223 0.165 0.000 2.388 356 L HA 0.468 4.813 4.340 0.008 0.000 0.264 356 L C -0.268 176.669 176.870 0.111 0.000 0.998 356 L CA -0.434 54.477 54.840 0.118 0.000 0.817 356 L CB 1.992 44.108 42.059 0.094 0.000 1.338 356 L HN 0.522 nan 8.230 nan 0.000 0.414 357 E N 1.896 122.150 120.200 0.091 0.000 2.200 357 E HA 0.620 4.975 4.350 0.008 0.000 0.283 357 E C -1.091 175.545 176.600 0.060 0.000 1.015 357 E CA -0.600 55.846 56.400 0.077 0.000 0.819 357 E CB 1.344 31.087 29.700 0.072 0.000 1.081 357 E HN 0.488 nan 8.360 nan 0.000 0.397 358 V N 1.012 120.958 119.914 0.054 0.000 3.167 358 V HA 0.588 4.713 4.120 0.008 0.000 0.310 358 V C -0.888 175.229 176.094 0.039 0.000 1.207 358 V CA -0.955 61.372 62.300 0.045 0.000 1.059 358 V CB 1.758 33.609 31.823 0.047 0.000 1.079 358 V HN 0.812 nan 8.190 nan 0.000 0.446 359 D N 0.452 120.872 120.400 0.035 0.000 2.387 359 D HA 0.338 4.983 4.640 0.008 0.000 0.255 359 D C 1.190 177.511 176.300 0.035 0.000 1.081 359 D CA -0.464 53.555 54.000 0.032 0.000 0.994 359 D CB 0.986 41.802 40.800 0.028 0.000 1.127 359 D HN 0.791 nan 8.370 nan 0.000 0.513 360 R N 0.192 120.712 120.500 0.034 0.000 2.249 360 R HA -0.146 4.199 4.340 0.008 0.000 0.230 360 R C -0.229 176.096 176.300 0.041 0.000 1.121 360 R CA 1.194 57.318 56.100 0.040 0.000 0.997 360 R CB -0.465 29.858 30.300 0.038 0.000 0.867 360 R HN 0.424 nan 8.270 nan 0.000 0.465 361 D N 0.719 121.140 120.400 0.035 0.000 2.339 361 D HA -0.013 4.632 4.640 0.008 0.000 0.217 361 D C 0.035 176.357 176.300 0.036 0.000 1.050 361 D CA 0.021 54.041 54.000 0.034 0.000 0.856 361 D CB -0.147 40.669 40.800 0.027 0.000 0.922 361 D HN 0.255 nan 8.370 nan 0.000 0.518 362 N N 1.539 120.262 118.700 0.038 0.000 2.454 362 N HA -0.072 4.673 4.740 0.008 0.000 0.254 362 N C 1.281 176.817 175.510 0.043 0.000 1.228 362 N CA -0.233 52.840 53.050 0.037 0.000 0.900 362 N CB 1.296 39.806 38.487 0.038 0.000 1.089 362 N HN -0.105 nan 8.380 nan 0.000 0.449 363 I N 4.331 124.922 120.570 0.036 0.000 2.315 363 I HA -0.274 3.901 4.170 0.008 0.000 0.251 363 I C 1.972 178.122 176.117 0.054 0.000 1.125 363 I CA 1.428 62.753 61.300 0.041 0.000 1.392 363 I CB -0.009 38.002 38.000 0.018 0.000 1.065 363 I HN 0.640 nan 8.210 nan 0.000 0.424 364 L N -0.828 120.421 121.223 0.045 0.000 2.201 364 L HA -0.239 4.106 4.340 0.008 0.000 0.212 364 L C 2.385 179.306 176.870 0.086 0.000 1.105 364 L CA 0.875 55.749 54.840 0.057 0.000 0.775 364 L CB -0.756 41.331 42.059 0.046 0.000 0.913 364 L HN 0.330 nan 8.230 nan 0.000 0.440 365 C N -0.322 119.029 119.300 0.084 0.000 2.472 365 C HA -0.029 4.436 4.460 0.008 0.000 0.278 365 C C 2.222 177.292 174.990 0.132 0.000 1.447 365 C CA 0.366 59.444 59.018 0.100 0.000 1.773 365 C CB -0.728 27.061 27.740 0.082 0.000 1.793 365 C HN 0.372 nan 8.230 nan 0.000 0.544 366 K N -0.193 120.289 120.400 0.138 0.000 2.438 366 K HA 0.136 4.461 4.320 0.008 0.000 0.206 366 K C -0.009 176.736 176.600 0.241 0.000 1.081 366 K CA 0.383 56.774 56.287 0.174 0.000 1.053 366 K CB 0.675 33.248 32.500 0.122 0.000 0.908 366 K HN 0.309 nan 8.250 nan 0.000 0.556 367 T N 1.620 116.302 114.554 0.212 0.000 2.786 367 T HA 0.181 4.536 4.350 0.008 0.000 0.283 367 T C -0.550 174.292 174.700 0.236 0.000 0.992 367 T CA -0.517 61.731 62.100 0.248 0.000 0.954 367 T CB 2.200 71.189 68.868 0.201 0.000 0.934 367 T HN 0.013 nan 8.240 nan 0.000 0.440 368 E N 2.498 122.837 120.200 0.232 0.000 2.166 368 E HA 0.119 4.474 4.350 0.008 0.000 0.279 368 E C 1.003 177.821 176.600 0.364 0.000 1.095 368 E CA -0.207 56.306 56.400 0.189 0.000 0.888 368 E CB 0.467 30.164 29.700 -0.004 0.000 1.041 368 E HN 0.782 nan 8.360 nan 0.000 0.414 369 T N 2.142 116.920 114.554 0.373 0.000 3.057 369 T HA 0.009 4.364 4.350 0.008 0.000 0.254 369 T C 0.654 175.736 174.700 0.637 0.000 1.094 369 T CA -0.393 62.006 62.100 0.498 0.000 1.088 369 T CB -0.159 68.820 68.868 0.185 0.000 0.934 369 T HN 0.519 nan 8.240 nan 0.000 0.497 370 F N 1.941 122.046 119.950 0.259 0.000 2.943 370 F HA -0.010 4.522 4.527 0.008 0.000 0.258 370 F C 0.534 176.495 175.800 0.268 0.000 0.995 370 F CA 0.126 58.270 58.000 0.239 0.000 0.896 370 F CB -1.558 37.565 39.000 0.206 0.000 0.821 370 F HN 0.703 nan 8.300 nan 0.000 0.828 371 A N 0.783 123.708 122.820 0.176 0.000 2.610 371 A HA 0.797 5.122 4.320 0.008 0.000 0.291 371 A C -2.701 174.900 177.584 0.028 0.000 1.086 371 A CA -0.952 51.107 52.037 0.036 0.000 0.677 371 A CB 1.725 20.635 19.000 -0.149 0.000 1.278 371 A HN -0.085 nan 8.150 nan 0.000 0.414 372 P HA 0.319 nan 4.420 nan 0.000 0.218 372 P C -0.886 176.622 177.300 0.346 0.000 1.793 372 P CA 0.163 63.447 63.100 0.306 0.000 0.941 372 P CB -0.123 31.837 31.700 0.434 0.000 1.919 373 V N 3.402 123.411 119.914 0.160 0.000 2.376 373 V HA 0.328 4.454 4.120 0.008 0.000 0.287 373 V C 0.087 176.260 176.094 0.131 0.000 1.015 373 V CA -0.512 61.879 62.300 0.151 0.000 0.834 373 V CB 2.080 33.916 31.823 0.020 0.000 1.001 373 V HN 0.132 nan 8.190 nan 0.000 0.428 374 I N 7.529 128.213 120.570 0.191 0.000 2.390 374 I HA 0.422 4.597 4.170 0.008 0.000 0.283 374 I C -2.482 173.729 176.117 0.157 0.000 1.016 374 I CA -2.716 58.680 61.300 0.159 0.000 1.151 374 I CB 1.871 40.012 38.000 0.235 0.000 1.293 374 I HN 0.368 nan 8.210 nan 0.000 0.458 375 P HA 0.450 nan 4.420 nan 0.000 0.285 375 P C -0.587 176.753 177.300 0.066 0.000 1.259 375 P CA -0.257 62.895 63.100 0.087 0.000 0.794 375 P CB 1.647 33.388 31.700 0.068 0.000 0.940 376 I N 4.004 124.617 120.570 0.072 0.000 2.433 376 I HA 0.373 4.548 4.170 0.008 0.000 0.292 376 I C -0.117 176.022 176.117 0.037 0.000 1.001 376 I CA -0.938 60.389 61.300 0.045 0.000 1.119 376 I CB 1.588 39.643 38.000 0.091 0.000 1.289 376 I HN 0.129 nan 8.210 nan 0.000 0.438 377 I N 6.076 126.652 120.570 0.009 0.000 2.418 377 I HA 0.337 4.512 4.170 0.008 0.000 0.287 377 I C 0.090 176.205 176.117 -0.003 0.000 1.008 377 I CA -0.446 60.862 61.300 0.013 0.000 1.104 377 I CB 1.522 39.533 38.000 0.018 0.000 1.264 377 I HN 0.532 nan 8.210 nan 0.000 0.438 378 R N 4.041 124.546 120.500 0.009 0.000 2.308 378 R HA 0.819 5.164 4.340 0.008 0.000 0.305 378 R C -0.418 175.885 176.300 0.004 0.000 1.053 378 R CA -0.292 55.808 56.100 0.000 0.000 0.957 378 R CB 1.605 31.913 30.300 0.014 0.000 1.022 378 R HN 0.630 nan 8.270 nan 0.000 0.461 379 T N 0.992 115.545 114.554 -0.002 0.000 2.711 379 T HA 0.305 4.660 4.350 0.008 0.000 0.302 379 T C -1.285 173.422 174.700 0.012 0.000 1.373 379 T CA -0.888 61.218 62.100 0.010 0.000 1.000 379 T CB 1.363 70.242 68.868 0.018 0.000 1.483 379 T HN 0.704 nan 8.240 nan 0.000 0.499 380 N N 1.508 120.221 118.700 0.022 0.000 2.495 380 N HA 0.255 5.000 4.740 0.008 0.000 0.280 380 N C 0.936 176.475 175.510 0.049 0.000 1.168 380 N CA -0.298 52.768 53.050 0.027 0.000 0.978 380 N CB 1.468 39.969 38.487 0.025 0.000 1.191 380 N HN 0.820 nan 8.380 nan 0.000 0.497 381 E N 0.721 120.957 120.200 0.061 0.000 2.097 381 E HA -0.211 4.144 4.350 0.008 0.000 0.196 381 E C 0.349 177.032 176.600 0.138 0.000 1.000 381 E CA 1.299 57.771 56.400 0.121 0.000 0.804 381 E CB 0.253 30.026 29.700 0.122 0.000 0.740 381 E HN 0.398 nan 8.360 nan 0.000 0.454 382 E N 0.256 120.499 120.200 0.071 0.000 2.478 382 E HA -0.124 4.231 4.350 0.008 0.000 0.198 382 E C 1.419 178.031 176.600 0.020 0.000 1.046 382 E CA 0.529 56.947 56.400 0.031 0.000 0.870 382 E CB 0.130 29.837 29.700 0.013 0.000 0.818 382 E HN 0.354 nan 8.360 nan 0.000 0.527 383 E N -0.439 119.785 120.200 0.041 0.000 2.400 383 E HA 0.097 4.453 4.350 0.008 0.000 0.195 383 E C 1.860 178.494 176.600 0.056 0.000 1.012 383 E CA 0.073 56.495 56.400 0.036 0.000 0.875 383 E CB 0.007 29.728 29.700 0.035 0.000 0.859 383 E HN 0.335 nan 8.360 nan 0.000 0.498 384 M N 0.156 119.817 119.600 0.102 0.000 2.132 384 M HA -0.054 4.432 4.480 0.008 0.000 0.263 384 M C 2.236 178.630 176.300 0.157 0.000 1.065 384 M CA 1.268 56.666 55.300 0.164 0.000 1.122 384 M CB -0.198 32.581 32.600 0.297 0.000 1.365 384 M HN 0.040 nan 8.290 nan 0.000 0.411 385 I N 0.141 120.749 120.570 0.063 0.000 2.252 385 I HA -0.297 3.878 4.170 0.008 0.000 0.245 385 I C 1.845 177.986 176.117 0.039 0.000 1.102 385 I CA 1.097 62.395 61.300 -0.004 0.000 1.385 385 I CB -0.501 37.363 38.000 -0.228 0.000 1.064 385 I HN 0.251 nan 8.210 nan 0.000 0.414 386 D N 0.963 121.373 120.400 0.017 0.000 2.117 386 D HA -0.142 4.503 4.640 0.008 0.000 0.197 386 D C 2.246 178.579 176.300 0.055 0.000 0.987 386 D CA 1.405 55.420 54.000 0.026 0.000 0.829 386 D CB -0.180 40.626 40.800 0.010 0.000 0.961 386 D HN 0.326 nan 8.370 nan 0.000 0.460 387 I N 1.223 121.834 120.570 0.068 0.000 2.179 387 I HA -0.251 3.924 4.170 0.008 0.000 0.242 387 I C 2.520 178.710 176.117 0.121 0.000 1.088 387 I CA 1.064 62.412 61.300 0.081 0.000 1.357 387 I CB -0.251 37.792 38.000 0.072 0.000 1.051 387 I HN -0.086 nan 8.210 nan 0.000 0.409 388 A N 0.825 123.735 122.820 0.151 0.000 1.940 388 A HA -0.212 4.114 4.320 0.008 0.000 0.219 388 A C 1.873 179.665 177.584 0.347 0.000 1.176 388 A CA 1.998 54.176 52.037 0.235 0.000 0.631 388 A CB -0.595 18.539 19.000 0.222 0.000 0.814 388 A HN 0.437 nan 8.150 nan 0.000 0.446 389 N N -0.073 118.760 118.700 0.222 0.000 2.398 389 N HA -0.019 4.726 4.740 0.008 0.000 0.188 389 N C 1.338 176.874 175.510 0.044 0.000 1.122 389 N CA 0.952 54.073 53.050 0.117 0.000 0.866 389 N CB 0.016 38.537 38.487 0.056 0.000 0.970 389 N HN 0.613 nan 8.380 nan 0.000 0.462 390 S N -1.110 114.635 115.700 0.076 0.000 2.603 390 S HA -0.005 4.470 4.470 0.008 0.000 0.220 390 S C 1.021 175.638 174.600 0.029 0.000 0.967 390 S CA -0.238 57.986 58.200 0.041 0.000 0.920 390 S CB -0.429 62.802 63.200 0.051 0.000 0.773 390 S HN 0.295 nan 8.310 nan 0.000 0.529 391 T N -1.030 113.550 114.554 0.043 0.000 2.897 391 T HA 0.425 4.780 4.350 0.008 0.000 0.278 391 T C 0.531 175.164 174.700 -0.112 0.000 0.981 391 T CA -0.781 61.332 62.100 0.021 0.000 0.973 391 T CB 1.120 70.097 68.868 0.183 0.000 1.092 391 T HN 0.152 nan 8.240 nan 0.000 0.543 392 E N -0.291 119.734 120.200 -0.290 0.000 2.482 392 E HA 0.063 4.418 4.350 0.008 0.000 0.196 392 E C -0.441 175.885 176.600 -0.458 0.000 1.047 392 E CA 0.344 56.492 56.400 -0.420 0.000 0.869 392 E CB 0.030 29.402 29.700 -0.546 0.000 0.836 392 E HN 0.568 nan 8.360 nan 0.000 0.520 393 Y N -0.460 119.818 120.300 -0.038 0.000 2.545 393 Y HA 0.549 5.104 4.550 0.008 0.000 0.324 393 Y C 1.155 176.945 175.900 -0.184 0.000 1.220 393 Y CA -0.942 57.132 58.100 -0.044 0.000 1.290 393 Y CB 1.491 39.981 38.460 0.051 0.000 1.355 393 Y HN -0.177 nan 8.280 nan 0.000 0.516 394 G N 0.427 109.237 108.800 0.016 0.000 5.114 394 G HA2 0.237 4.202 3.960 0.008 0.000 0.209 394 G HA3 0.237 4.202 3.960 0.008 0.000 0.209 394 G C -0.485 174.454 174.900 0.065 0.000 1.021 394 G CA -0.181 44.720 45.100 -0.332 0.000 0.608 394 G HN 0.477 nan 8.290 nan 0.000 0.360 395 L N 0.141 121.557 121.223 0.322 0.000 2.038 395 L HA 0.542 4.887 4.340 0.008 0.000 0.205 395 L C 0.793 177.988 176.870 0.542 0.000 1.151 395 L CA 1.114 56.118 54.840 0.273 0.000 0.799 395 L CB -0.509 41.614 42.059 0.108 0.000 0.926 395 L HN 0.361 nan 8.230 nan 0.000 0.457 396 H N -1.515 117.717 119.070 0.269 0.000 2.621 396 H HA 0.569 5.131 4.556 0.009 0.000 0.360 396 H C -0.733 174.429 175.328 -0.277 0.000 1.163 396 H CA -0.440 55.662 56.048 0.091 0.000 1.194 396 H CB 1.613 31.428 29.762 0.088 0.000 1.649 396 H HN 0.406 nan 8.280 nan 0.000 0.532 397 S N 1.198 116.651 115.700 -0.411 0.000 2.627 397 S HA 0.875 5.350 4.470 0.008 0.000 0.283 397 S C -1.047 173.362 174.600 -0.317 0.000 1.127 397 S CA -0.870 56.954 58.200 -0.626 0.000 0.863 397 S CB 2.524 65.036 63.200 -1.147 0.000 1.121 397 S HN 0.789 nan 8.310 nan 0.000 0.479 398 A N 0.516 123.183 122.820 -0.256 0.000 2.572 398 A HA 0.865 5.190 4.320 0.008 0.000 0.295 398 A C -1.392 176.040 177.584 -0.254 0.000 1.072 398 A CA -0.770 51.115 52.037 -0.253 0.000 0.691 398 A CB 1.311 20.191 19.000 -0.199 0.000 1.291 398 A HN 1.317 nan 8.150 nan 0.000 0.404 399 I N 0.390 120.728 120.570 -0.388 0.000 2.569 399 I HA 0.708 4.883 4.170 0.008 0.000 0.290 399 I C -2.034 173.777 176.117 -0.510 0.000 1.088 399 I CA -0.789 60.291 61.300 -0.367 0.000 1.047 399 I CB 1.432 39.197 38.000 -0.392 0.000 1.237 399 I HN 0.530 nan 8.210 nan 0.000 0.421 400 F N 5.712 125.516 119.950 -0.242 0.000 2.402 400 F HA 0.698 5.230 4.527 0.008 0.000 0.355 400 F C 0.293 175.975 175.800 -0.197 0.000 1.123 400 F CA -0.377 57.513 58.000 -0.185 0.000 1.021 400 F CB 1.921 40.825 39.000 -0.159 0.000 1.160 400 F HN 0.380 nan 8.300 nan 0.000 0.451 401 T N 1.681 116.210 114.554 -0.042 0.000 2.827 401 T HA 0.197 4.552 4.350 0.008 0.000 0.328 401 T C -0.587 174.085 174.700 -0.046 0.000 1.598 401 T CA -0.608 61.454 62.100 -0.063 0.000 1.043 401 T CB 1.367 70.156 68.868 -0.132 0.000 1.447 401 T HN 0.478 nan 8.240 nan 0.000 0.491 402 N N 1.537 120.219 118.700 -0.030 0.000 2.203 402 N HA 0.190 4.935 4.740 0.008 0.000 0.207 402 N C -0.639 174.858 175.510 -0.022 0.000 1.130 402 N CA -0.212 52.824 53.050 -0.023 0.000 0.861 402 N CB 0.455 38.937 38.487 -0.008 0.000 1.005 402 N HN 0.572 nan 8.380 nan 0.000 0.507 403 D N 0.721 121.106 120.400 -0.025 0.000 2.317 403 D HA 0.131 4.776 4.640 0.008 0.000 0.234 403 D C 1.490 177.785 176.300 -0.008 0.000 1.112 403 D CA -0.279 53.714 54.000 -0.011 0.000 0.840 403 D CB 0.907 41.705 40.800 -0.003 0.000 1.078 403 D HN 0.104 nan 8.370 nan 0.000 0.486 404 I N 3.444 124.011 120.570 -0.005 0.000 2.118 404 I HA -0.343 3.832 4.170 0.008 0.000 0.241 404 I C 1.945 178.069 176.117 0.011 0.000 1.070 404 I CA 0.849 62.147 61.300 -0.003 0.000 1.327 404 I CB -0.168 37.831 38.000 -0.003 0.000 1.034 404 I HN 0.402 nan 8.210 nan 0.000 0.405 405 N N 1.012 119.724 118.700 0.020 0.000 2.120 405 N HA -0.155 4.590 4.740 0.008 0.000 0.188 405 N C 1.759 177.307 175.510 0.063 0.000 1.024 405 N CA 1.302 54.371 53.050 0.031 0.000 0.852 405 N CB -0.241 38.262 38.487 0.027 0.000 1.003 405 N HN 0.378 nan 8.380 nan 0.000 0.424 406 K N 0.575 121.023 120.400 0.080 0.000 2.057 406 K HA -0.044 4.281 4.320 0.008 0.000 0.206 406 K C 2.248 178.972 176.600 0.205 0.000 1.050 406 K CA 1.391 57.781 56.287 0.172 0.000 0.935 406 K CB -0.167 32.414 32.500 0.134 0.000 0.715 406 K HN 0.246 nan 8.250 nan 0.000 0.439 407 S N 1.555 117.296 115.700 0.069 0.000 2.368 407 S HA -0.134 4.341 4.470 0.008 0.000 0.225 407 S C 2.058 176.702 174.600 0.074 0.000 1.030 407 S CA 1.006 59.224 58.200 0.030 0.000 0.999 407 S CB -0.618 62.559 63.200 -0.038 0.000 0.844 407 S HN 0.190 nan 8.310 nan 0.000 0.459 408 L N 1.229 122.488 121.223 0.059 0.000 2.072 408 L HA 0.012 4.357 4.340 0.008 0.000 0.205 408 L C 2.923 179.826 176.870 0.056 0.000 1.079 408 L CA 1.555 56.421 54.840 0.042 0.000 0.752 408 L CB -0.565 41.507 42.059 0.022 0.000 0.906 408 L HN 0.374 nan 8.230 nan 0.000 0.436 409 K N 0.520 120.964 120.400 0.074 0.000 2.009 409 K HA -0.208 4.117 4.320 0.008 0.000 0.210 409 K C 2.186 178.784 176.600 -0.004 0.000 1.049 409 K CA 1.788 58.086 56.287 0.019 0.000 0.929 409 K CB -0.209 32.291 32.500 0.000 0.000 0.714 409 K HN 0.023 nan 8.250 nan 0.000 0.440 410 F N 0.925 120.863 119.950 -0.020 0.000 2.134 410 F HA -0.136 4.396 4.527 0.008 0.000 0.299 410 F C 2.521 178.310 175.800 -0.018 0.000 1.097 410 F CA 1.406 59.394 58.000 -0.020 0.000 1.264 410 F CB -0.595 38.382 39.000 -0.039 0.000 1.001 410 F HN 0.173 nan 8.300 nan 0.000 0.479 411 A N -0.274 122.636 122.820 0.151 0.000 1.908 411 A HA -0.221 4.105 4.320 0.008 0.000 0.218 411 A C 2.125 179.738 177.584 0.049 0.000 1.181 411 A CA 1.970 54.048 52.037 0.067 0.000 0.627 411 A CB -0.738 18.276 19.000 0.024 0.000 0.818 411 A HN 0.453 nan 8.150 nan 0.000 0.445 412 E N -0.526 119.693 120.200 0.032 0.000 2.107 412 E HA -0.107 4.248 4.350 0.008 0.000 0.191 412 E C 1.223 177.828 176.600 0.008 0.000 0.982 412 E CA 0.969 57.376 56.400 0.013 0.000 0.809 412 E CB -0.093 29.605 29.700 -0.003 0.000 0.756 412 E HN 0.550 nan 8.360 nan 0.000 0.459 413 N N 0.191 118.887 118.700 -0.007 0.000 2.373 413 N HA 0.055 4.800 4.740 0.008 0.000 0.181 413 N C 0.135 175.661 175.510 0.026 0.000 1.082 413 N CA 0.163 53.197 53.050 -0.028 0.000 0.885 413 N CB 0.489 38.911 38.487 -0.108 0.000 0.977 413 N HN 0.080 nan 8.380 nan 0.000 0.462 414 L N 1.871 123.156 121.223 0.103 0.000 2.418 414 L HA 0.090 4.435 4.340 0.008 0.000 0.274 414 L C 0.457 177.501 176.870 0.291 0.000 1.135 414 L CA 0.108 55.107 54.840 0.266 0.000 0.870 414 L CB 0.489 42.721 42.059 0.288 0.000 1.154 414 L HN -0.121 nan 8.230 nan 0.000 0.462 415 E N 4.507 124.823 120.200 0.194 0.000 1.979 415 E HA 0.266 4.621 4.350 0.008 0.000 0.285 415 E C -1.162 175.189 176.600 -0.415 0.000 1.188 415 E CA -0.025 56.315 56.400 -0.100 0.000 1.214 415 E CB 0.111 29.699 29.700 -0.186 0.000 1.210 415 E HN 0.276 nan 8.360 nan 0.000 0.477 416 F N -1.449 118.510 119.950 0.015 0.000 2.599 416 F HA 0.346 4.878 4.527 0.008 0.000 0.311 416 F C 1.457 177.262 175.800 0.009 0.000 1.076 416 F CA -1.035 56.982 58.000 0.028 0.000 0.937 416 F CB 1.485 40.511 39.000 0.043 0.000 1.282 416 F HN 0.165 nan 8.300 nan 0.000 0.460 417 G N 0.544 109.458 108.800 0.190 0.000 2.443 417 G HA2 0.317 4.282 3.960 0.008 0.000 0.219 417 G HA3 0.317 4.282 3.960 0.008 0.000 0.219 417 G C 0.412 175.374 174.900 0.103 0.000 1.131 417 G CA 0.715 45.872 45.100 0.096 0.000 0.775 417 G HN 0.891 nan 8.290 nan 0.000 0.547 418 G N -1.248 107.630 108.800 0.129 0.000 2.638 418 G HA2 0.497 4.462 3.960 0.008 0.000 0.302 418 G HA3 0.497 4.462 3.960 0.008 0.000 0.302 418 G C -1.847 172.911 174.900 -0.235 0.000 1.365 418 G CA -0.361 44.620 45.100 -0.200 0.000 0.987 418 G HN 0.226 nan 8.290 nan 0.000 0.495 419 V N 1.857 121.651 119.914 -0.200 0.000 2.483 419 V HA 0.477 4.603 4.120 0.008 0.000 0.297 419 V C -0.262 175.707 176.094 -0.209 0.000 1.027 419 V CA -0.720 61.472 62.300 -0.179 0.000 0.855 419 V CB 1.593 33.368 31.823 -0.079 0.000 0.995 419 V HN 0.611 nan 8.190 nan 0.000 0.424 420 V N 6.330 126.096 119.914 -0.246 0.000 2.398 420 V HA 0.524 4.649 4.120 0.008 0.000 0.286 420 V C -0.151 175.737 176.094 -0.344 0.000 1.026 420 V CA -0.451 61.691 62.300 -0.263 0.000 0.868 420 V CB 1.743 33.440 31.823 -0.209 0.000 0.982 420 V HN 0.690 nan 8.190 nan 0.000 0.443 421 I N 5.006 125.372 120.570 -0.341 0.000 2.339 421 I HA 0.449 4.624 4.170 0.008 0.000 0.290 421 I C 0.506 176.356 176.117 -0.446 0.000 0.994 421 I CA -0.275 60.800 61.300 -0.375 0.000 1.191 421 I CB 1.104 38.959 38.000 -0.241 0.000 1.343 421 I HN 0.689 nan 8.210 nan 0.000 0.458 422 N N 2.950 121.246 118.700 -0.673 0.000 2.782 422 N HA -0.203 4.542 4.740 0.008 0.000 0.251 422 N C -0.671 174.585 175.510 -0.423 0.000 1.101 422 N CA 1.026 53.736 53.050 -0.566 0.000 0.764 422 N CB -0.909 37.462 38.487 -0.195 0.000 1.122 422 N HN 0.710 nan 8.380 nan 0.000 0.561 423 D N -1.287 118.752 120.400 -0.602 0.000 2.596 423 D HA 0.439 5.084 4.640 0.008 0.000 0.262 423 D C -0.215 175.983 176.300 -0.169 0.000 1.210 423 D CA -0.023 53.868 54.000 -0.180 0.000 0.873 423 D CB 1.210 41.917 40.800 -0.155 0.000 1.408 423 D HN 0.023 nan 8.370 nan 0.000 0.441 424 S N -0.425 115.400 115.700 0.208 0.000 2.634 424 S HA 0.216 4.691 4.470 0.008 0.000 0.261 424 S C 1.446 176.118 174.600 0.120 0.000 1.271 424 S CA 0.505 58.844 58.200 0.233 0.000 0.985 424 S CB 0.812 64.165 63.200 0.255 0.000 0.968 424 S HN 0.494 nan 8.310 nan 0.000 0.568 425 S N 0.341 116.108 115.700 0.111 0.000 2.440 425 S HA -0.136 4.339 4.470 0.008 0.000 0.238 425 S C 1.598 176.352 174.600 0.257 0.000 1.010 425 S CA 0.985 59.276 58.200 0.153 0.000 0.972 425 S CB -0.874 62.392 63.200 0.109 0.000 0.774 425 S HN 0.705 nan 8.310 nan 0.000 0.501 426 L N 0.669 121.996 121.223 0.173 0.000 2.456 426 L HA 0.315 4.660 4.340 0.008 0.000 0.224 426 L C 0.542 177.475 176.870 0.105 0.000 1.148 426 L CA 0.446 55.352 54.840 0.110 0.000 0.825 426 L CB -0.760 41.348 42.059 0.082 0.000 0.937 426 L HN 0.401 nan 8.230 nan 0.000 0.450 427 F N 1.701 121.691 119.950 0.067 0.000 2.543 427 F HA 0.226 4.758 4.527 0.009 0.000 0.375 427 F C 0.642 176.463 175.800 0.036 0.000 1.075 427 F CA 0.048 58.064 58.000 0.026 0.000 1.225 427 F CB 0.069 39.072 39.000 0.005 0.000 1.099 427 F HN -0.022 nan 8.300 nan 0.000 0.561 428 R N 6.572 126.494 120.500 -0.963 0.000 2.512 428 R HA 0.184 4.529 4.340 0.008 0.000 0.291 428 R C -1.478 174.229 176.300 -0.989 0.000 1.097 428 R CA -0.722 54.865 56.100 -0.854 0.000 0.940 428 R CB 1.264 31.066 30.300 -0.830 0.000 1.198 428 R HN 0.835 nan 8.270 nan 0.000 0.429 429 Q N 3.061 122.380 119.800 -0.801 0.000 2.279 429 Q HA 0.070 4.415 4.340 0.008 0.000 0.256 429 Q C -0.087 175.783 176.000 -0.217 0.000 0.937 429 Q CA -0.302 55.270 55.803 -0.385 0.000 0.933 429 Q CB 1.384 30.098 28.738 -0.040 0.000 1.189 429 Q HN 0.551 nan 8.270 nan 0.000 0.417 430 D N 2.168 122.476 120.400 -0.153 0.000 2.221 430 D HA -0.165 4.480 4.640 0.008 0.000 0.204 430 D C 1.033 177.368 176.300 0.060 0.000 0.982 430 D CA 1.060 55.029 54.000 -0.051 0.000 0.857 430 D CB 0.155 40.977 40.800 0.037 0.000 0.934 430 D HN 0.670 nan 8.370 nan 0.000 0.475 431 N N 0.597 119.338 118.700 0.068 0.000 2.383 431 N HA -0.079 4.666 4.740 0.008 0.000 0.192 431 N C 0.569 176.207 175.510 0.213 0.000 1.141 431 N CA -0.061 53.079 53.050 0.151 0.000 0.851 431 N CB -0.597 37.968 38.487 0.131 0.000 0.976 431 N HN 0.301 nan 8.380 nan 0.000 0.465 432 M N -0.478 119.200 119.600 0.129 0.000 2.342 432 M HA 0.577 5.062 4.480 0.008 0.000 0.332 432 M C -2.613 173.675 176.300 -0.020 0.000 1.166 432 M CA -1.893 53.468 55.300 0.102 0.000 1.086 432 M CB 1.318 33.965 32.600 0.079 0.000 1.541 432 M HN -0.278 nan 8.290 nan 0.000 0.462 433 P HA 0.155 nan 4.420 nan 0.000 0.271 433 P C -1.643 175.563 177.300 -0.157 0.000 1.220 433 P CA 0.312 62.974 63.100 -0.730 0.000 0.768 433 P CB 0.187 31.195 31.700 -1.152 0.000 0.848 434 F N 3.080 122.887 119.950 -0.237 0.000 2.539 434 F HA 0.711 5.242 4.527 0.008 0.000 0.318 434 F C -0.210 175.525 175.800 -0.109 0.000 1.135 434 F CA 0.099 58.021 58.000 -0.131 0.000 0.915 434 F CB 1.975 40.869 39.000 -0.178 0.000 1.176 434 F HN 0.663 nan 8.300 nan 0.000 0.440 435 G N 2.396 110.720 108.800 -0.793 0.000 2.315 435 G HA2 0.480 4.445 3.960 0.008 0.000 0.294 435 G HA3 0.480 4.445 3.960 0.008 0.000 0.294 435 G C -1.603 173.060 174.900 -0.395 0.000 1.300 435 G CA -0.205 44.473 45.100 -0.704 0.000 0.843 435 G HN 1.092 nan 8.290 nan 0.000 0.527 436 G N -1.443 107.204 108.800 -0.255 0.000 2.537 436 G HA2 0.900 4.865 3.960 0.008 0.000 0.308 436 G HA3 0.900 4.865 3.960 0.008 0.000 0.308 436 G C -0.035 174.821 174.900 -0.074 0.000 1.237 436 G CA 0.210 45.242 45.100 -0.114 0.000 0.968 436 G HN 1.802 nan 8.290 nan 0.000 0.481 437 V N -1.741 118.139 119.914 -0.057 0.000 3.284 437 V HA 0.786 4.911 4.120 0.008 0.000 0.309 437 V C 0.862 176.910 176.094 -0.078 0.000 1.190 437 V CA -0.545 61.712 62.300 -0.072 0.000 1.038 437 V CB 0.865 32.637 31.823 -0.084 0.000 1.198 437 V HN 1.081 nan 8.190 nan 0.000 0.465 438 K N -1.089 119.257 120.400 -0.090 0.000 1.939 438 K HA -0.209 4.116 4.320 0.008 0.000 0.165 438 K C 0.851 177.420 176.600 -0.051 0.000 1.508 438 K CA 1.657 57.889 56.287 -0.092 0.000 0.525 438 K CB -1.167 31.250 32.500 -0.138 0.000 0.615 438 K HN 0.743 nan 8.250 nan 0.000 0.888 439 K N 1.211 121.586 120.400 -0.042 0.000 2.522 439 K HA 0.106 4.431 4.320 0.008 0.000 0.194 439 K C 1.143 177.822 176.600 0.132 0.000 1.026 439 K CA 0.590 56.886 56.287 0.016 0.000 1.119 439 K CB 0.331 32.797 32.500 -0.057 0.000 0.856 439 K HN 0.292 nan 8.250 nan 0.000 0.513 440 S N -0.055 115.709 115.700 0.107 0.000 2.535 440 S HA 0.194 4.669 4.470 0.008 0.000 0.214 440 S C 0.721 175.331 174.600 0.017 0.000 0.980 440 S CA 0.120 58.382 58.200 0.103 0.000 0.907 440 S CB 0.770 64.025 63.200 0.091 0.000 0.790 440 S HN 0.515 nan 8.310 nan 0.000 0.510 441 G N 0.408 109.208 108.800 0.001 0.000 2.328 441 G HA2 0.493 4.458 3.960 0.008 0.000 0.295 441 G HA3 0.493 4.458 3.960 0.008 0.000 0.295 441 G C -2.360 172.525 174.900 -0.025 0.000 1.413 441 G CA -0.879 44.207 45.100 -0.023 0.000 0.817 441 G HN 0.143 nan 8.290 nan 0.000 0.546 442 L N 0.401 121.612 121.223 -0.021 0.000 2.464 442 L HA 0.721 5.066 4.340 0.008 0.000 0.266 442 L C 0.708 177.563 176.870 -0.024 0.000 0.965 442 L CA 0.110 54.938 54.840 -0.021 0.000 0.833 442 L CB 1.945 44.000 42.059 -0.006 0.000 1.296 442 L HN 2.013 nan 8.230 nan 0.000 0.405 443 G N 2.283 111.066 108.800 -0.029 0.000 2.829 443 G HA2 -0.121 3.844 3.960 0.008 0.000 0.628 443 G HA3 -0.121 3.844 3.960 0.008 0.000 0.628 443 G C -1.219 173.652 174.900 -0.049 0.000 1.412 443 G CA -0.868 44.219 45.100 -0.021 0.000 0.864 443 G HN 0.489 nan 8.290 nan 0.000 0.544 444 R N 0.432 120.917 120.500 -0.025 0.000 2.686 444 R HA 0.544 4.889 4.340 0.008 0.000 0.286 444 R C 0.242 176.559 176.300 0.028 0.000 0.969 444 R CA -0.685 55.384 56.100 -0.052 0.000 0.898 444 R CB 1.829 32.062 30.300 -0.112 0.000 1.183 444 R HN 0.783 nan 8.270 nan 0.000 0.456 445 E N 0.004 120.220 120.200 0.028 0.000 2.601 445 E HA 0.666 5.021 4.350 0.008 0.000 0.250 445 E C -0.395 176.282 176.600 0.128 0.000 1.099 445 E CA -0.962 55.485 56.400 0.080 0.000 0.968 445 E CB 1.304 31.019 29.700 0.025 0.000 1.290 445 E HN 0.693 nan 8.360 nan 0.000 0.505 446 G N -0.607 108.257 108.800 0.108 0.000 3.209 446 G HA2 -0.174 3.791 3.960 0.008 0.000 0.686 446 G HA3 -0.174 3.791 3.960 0.008 0.000 0.686 446 G C 0.409 175.468 174.900 0.265 0.000 1.065 446 G CA -0.373 44.884 45.100 0.261 0.000 0.812 446 G HN 0.298 nan 8.290 nan 0.000 0.573 447 V N 3.046 123.074 119.914 0.191 0.000 2.250 447 V HA -0.286 3.839 4.120 0.008 0.000 0.250 447 V C 3.029 179.040 176.094 -0.138 0.000 1.060 447 V CA 3.050 65.372 62.300 0.038 0.000 1.030 447 V CB -0.481 31.367 31.823 0.041 0.000 0.643 447 V HN 0.907 nan 8.190 nan 0.000 0.445 448 K N -1.246 118.920 120.400 -0.390 0.000 2.097 448 K HA -0.200 4.125 4.320 0.008 0.000 0.206 448 K C 2.148 178.385 176.600 -0.606 0.000 1.049 448 K CA 1.924 57.725 56.287 -0.809 0.000 0.933 448 K CB -0.230 31.501 32.500 -1.282 0.000 0.717 448 K HN 0.582 nan 8.250 nan 0.000 0.442 449 Y N -0.029 120.198 120.300 -0.122 0.000 2.243 449 Y HA 0.005 4.560 4.550 0.008 0.000 0.293 449 Y C 2.375 178.246 175.900 -0.049 0.000 1.124 449 Y CA 0.873 58.934 58.100 -0.065 0.000 1.159 449 Y CB -0.506 37.936 38.460 -0.030 0.000 1.008 449 Y HN 0.121 nan 8.280 nan 0.000 0.527 450 A N 0.151 123.026 122.820 0.090 0.000 1.933 450 A HA -0.200 4.126 4.320 0.008 0.000 0.218 450 A C 2.215 179.793 177.584 -0.009 0.000 1.175 450 A CA 1.754 53.819 52.037 0.046 0.000 0.628 450 A CB -0.815 18.217 19.000 0.053 0.000 0.814 450 A HN 0.454 nan 8.150 nan 0.000 0.444 451 M N -1.208 118.353 119.600 -0.065 0.000 2.108 451 M HA -0.191 4.294 4.480 0.008 0.000 0.261 451 M C 2.162 178.410 176.300 -0.086 0.000 1.066 451 M CA 2.009 57.251 55.300 -0.096 0.000 1.107 451 M CB -0.293 32.212 32.600 -0.158 0.000 1.356 451 M HN 0.503 nan 8.290 nan 0.000 0.406 452 E N 0.707 120.859 120.200 -0.081 0.000 2.077 452 E HA -0.185 4.170 4.350 0.008 0.000 0.193 452 E C 1.777 178.373 176.600 -0.007 0.000 0.989 452 E CA 1.381 57.756 56.400 -0.041 0.000 0.800 452 E CB -0.018 29.668 29.700 -0.024 0.000 0.746 452 E HN 0.386 nan 8.360 nan 0.000 0.452 453 E N -0.303 119.903 120.200 0.010 0.000 2.106 453 E HA -0.127 4.228 4.350 0.008 0.000 0.192 453 E C 1.719 178.329 176.600 0.016 0.000 0.984 453 E CA 0.981 57.394 56.400 0.022 0.000 0.806 453 E CB -0.189 29.530 29.700 0.032 0.000 0.750 453 E HN 0.458 nan 8.360 nan 0.000 0.458 454 M N 0.895 120.498 119.600 0.005 0.000 2.563 454 M HA 0.030 4.515 4.480 0.008 0.000 0.231 454 M C 0.359 176.658 176.300 -0.002 0.000 1.136 454 M CA 0.008 55.312 55.300 0.007 0.000 1.026 454 M CB 0.270 32.872 32.600 0.004 0.000 1.597 454 M HN -0.094 nan 8.290 nan 0.000 0.495 455 S N -0.991 114.703 115.700 -0.009 0.000 2.632 455 S HA 0.606 5.081 4.470 0.008 0.000 0.289 455 S C -0.724 173.879 174.600 0.004 0.000 1.115 455 S CA -1.128 57.066 58.200 -0.010 0.000 0.889 455 S CB 1.855 65.032 63.200 -0.039 0.000 1.116 455 S HN 0.118 nan 8.310 nan 0.000 0.486 456 N N 0.418 119.124 118.700 0.009 0.000 2.370 456 N HA 0.508 5.253 4.740 0.008 0.000 0.303 456 N C -0.805 174.712 175.510 0.012 0.000 1.103 456 N CA -0.558 52.501 53.050 0.014 0.000 0.848 456 N CB 1.403 39.901 38.487 0.017 0.000 1.235 456 N HN 0.645 nan 8.380 nan 0.000 0.496 457 I N 0.887 121.464 120.570 0.012 0.000 2.575 457 I HA 0.122 4.297 4.170 0.008 0.000 0.285 457 I C 0.802 176.915 176.117 -0.006 0.000 1.085 457 I CA -0.023 61.282 61.300 0.009 0.000 1.403 457 I CB 0.671 38.677 38.000 0.010 0.000 1.409 457 I HN 0.210 nan 8.210 nan 0.000 0.557 458 K N 4.591 124.979 120.400 -0.020 0.000 2.376 458 K HA 0.442 4.767 4.320 0.008 0.000 0.257 458 K C -1.141 175.397 176.600 -0.102 0.000 0.939 458 K CA -0.467 55.788 56.287 -0.052 0.000 0.809 458 K CB 1.456 33.926 32.500 -0.050 0.000 1.121 458 K HN 0.558 nan 8.250 nan 0.000 0.425 459 T N 5.184 119.668 114.554 -0.116 0.000 2.749 459 T HA 0.423 4.778 4.350 0.008 0.000 0.287 459 T C -0.069 174.487 174.700 -0.241 0.000 0.970 459 T CA -0.454 61.546 62.100 -0.167 0.000 0.980 459 T CB 0.323 69.133 68.868 -0.097 0.000 0.924 459 T HN 0.441 nan 8.240 nan 0.000 0.456 460 I N 3.928 124.229 120.570 -0.448 0.000 2.404 460 I HA 0.484 4.659 4.170 0.008 0.000 0.293 460 I C -0.787 175.116 176.117 -0.357 0.000 0.992 460 I CA -0.956 60.051 61.300 -0.489 0.000 1.149 460 I CB 1.612 39.094 38.000 -0.864 0.000 1.315 460 I HN 0.463 nan 8.210 nan 0.000 0.446 461 I N 7.259 127.737 120.570 -0.153 0.000 2.410 461 I HA 0.377 4.552 4.170 0.008 0.000 0.286 461 I C -0.362 175.760 176.117 0.008 0.000 1.009 461 I CA -0.066 61.206 61.300 -0.047 0.000 1.111 461 I CB 1.465 39.444 38.000 -0.034 0.000 1.262 461 I HN 0.336 nan 8.210 nan 0.000 0.443 462 I N 5.154 125.765 120.570 0.068 0.000 2.307 462 I HA 0.306 4.481 4.170 0.008 0.000 0.289 462 I C -0.105 176.043 176.117 0.052 0.000 1.021 462 I CA -0.267 61.078 61.300 0.074 0.000 1.224 462 I CB 0.994 39.066 38.000 0.120 0.000 1.376 462 I HN 0.493 nan 8.210 nan 0.000 0.470 463 S N 6.483 122.203 115.700 0.033 0.000 2.489 463 S HA 0.342 4.817 4.470 0.008 0.000 0.277 463 S C -0.107 174.507 174.600 0.024 0.000 1.230 463 S CA -0.818 57.397 58.200 0.025 0.000 1.053 463 S CB 0.702 63.911 63.200 0.016 0.000 0.955 463 S HN 0.452 nan 8.310 nan 0.000 0.488 464 K N 1.722 122.136 120.400 0.022 0.000 2.098 464 K HA 0.670 4.995 4.320 0.008 0.000 0.261 464 K C 0.342 176.950 176.600 0.014 0.000 0.987 464 K CA -0.633 55.665 56.287 0.018 0.000 0.916 464 K CB 0.930 33.441 32.500 0.018 0.000 1.039 464 K HN 0.624 nan 8.250 nan 0.000 0.455 465 A N 0.000 122.827 122.820 0.011 0.000 2.254 465 A HA 0.000 4.325 4.320 0.008 0.000 0.244 465 A CA 0.000 52.042 52.037 0.009 0.000 0.836 465 A CB 0.000 19.005 19.000 0.008 0.000 0.831 465 A HN 0.000 nan 8.150 nan 0.000 0.486