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 3a12_1_B DATA FIRST_RESID 7 DATA SEQUENCE TIYDYYVDKG YEPSKKRDII AVFRVTPAEG YTIEQAAGAV AAESSTGTWT DATA SEQUENCE TLYPWYEQER WADLSAKAYD FHDMGDGSWI VRIAYPFHAF EEANLPGLLA DATA SEQUENCE SIAGNIFGMK RVKGLRLEDL YFPEKLIREF DGPAFGIEGV RKMLEIKDRP DATA SEQUENCE IYGVVPKPKV GYSPEEFEKL AYDLLSNGAD YMXDDENLTS PWYNRFEERA DATA SEQUENCE EIMAKIIDKV ENETGEKKTW FANITADLLE MEQRLEVLAD LGLKHAMVDV DATA SEQUENCE VITGWGALRY IRDLAADYGL AIHGHRAMHA AFTRNPYHGI SMFVLAKLYR DATA SEQUENCE LIGIDQLHVG TAGAGKLEGG KWDVIQNARI LRESHYKPDE NDVFHLEQKF DATA SEQUENCE YSIKAAFPTS SGGLHPGNIQ PVIEALGTDI VLQLGGGTLG HPDGPAAGAR DATA SEQUENCE AVRQAIDAIM QGIPLDEYAK THKELARALE KWGHVTPV 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.664 174.700 -0.060 0.000 1.109 7 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 7 T CB 0.000 68.650 68.868 -0.363 0.000 0.612 8 I N 0.560 121.048 120.570 -0.137 0.000 3.555 8 I HA 0.376 4.546 4.170 0.001 0.000 0.304 8 I C 1.543 177.828 176.117 0.279 0.000 1.246 8 I CA 0.839 62.165 61.300 0.043 0.000 1.220 8 I CB -2.244 35.766 38.000 0.016 0.000 1.001 8 I HN 0.622 nan 8.210 nan 0.000 0.513 9 Y N 0.766 121.226 120.300 0.267 0.000 2.457 9 Y HA 0.074 4.624 4.550 0.001 0.000 0.292 9 Y C 2.587 178.685 175.900 0.329 0.000 1.125 9 Y CA 0.458 58.745 58.100 0.313 0.000 1.254 9 Y CB -1.270 37.294 38.460 0.174 0.000 1.012 9 Y HN 0.630 nan 8.280 nan 0.000 0.555 10 D N -1.021 119.605 120.400 0.377 0.000 2.263 10 D HA -0.260 4.380 4.640 0.001 0.000 0.208 10 D C 1.824 178.258 176.300 0.223 0.000 0.971 10 D CA 1.077 55.225 54.000 0.247 0.000 0.867 10 D CB -1.046 39.852 40.800 0.164 0.000 0.929 10 D HN 0.498 nan 8.370 nan 0.000 0.492 11 Y N -0.442 119.942 120.300 0.140 0.000 2.274 11 Y HA -0.112 4.439 4.550 0.001 0.000 0.290 11 Y C 1.386 177.180 175.900 -0.177 0.000 1.145 11 Y CA 1.451 59.522 58.100 -0.048 0.000 1.203 11 Y CB -0.133 38.251 38.460 -0.126 0.000 0.984 11 Y HN 0.366 nan 8.280 nan 0.000 0.533 12 Y N -0.957 119.415 120.300 0.121 0.000 2.490 12 Y HA 0.225 4.776 4.550 0.001 0.000 0.281 12 Y C 0.114 175.992 175.900 -0.038 0.000 1.174 12 Y CA -0.322 57.775 58.100 -0.005 0.000 1.295 12 Y CB 0.106 38.607 38.460 0.068 0.000 1.062 12 Y HN -0.247 nan 8.280 nan 0.000 0.522 13 V N 1.022 120.995 119.914 0.098 0.000 2.435 13 V HA 0.286 4.406 4.120 0.001 0.000 0.290 13 V C -0.703 175.415 176.094 0.040 0.000 1.030 13 V CA -0.604 61.769 62.300 0.122 0.000 0.881 13 V CB 1.684 33.590 31.823 0.139 0.000 0.983 13 V HN 0.052 nan 8.190 nan 0.000 0.445 14 D N 3.278 123.742 120.400 0.106 0.000 2.411 14 D HA 0.236 4.876 4.640 0.001 0.000 0.239 14 D C 0.651 177.076 176.300 0.209 0.000 1.307 14 D CA -0.450 53.600 54.000 0.084 0.000 0.930 14 D CB 1.094 41.890 40.800 -0.007 0.000 1.395 14 D HN 0.451 nan 8.370 nan 0.000 0.536 15 K N 0.492 120.997 120.400 0.177 0.000 2.442 15 K HA 0.074 4.395 4.320 0.001 0.000 0.198 15 K C 1.629 178.346 176.600 0.194 0.000 1.042 15 K CA 0.744 57.163 56.287 0.220 0.000 0.958 15 K CB 0.471 33.035 32.500 0.108 0.000 0.766 15 K HN 0.310 nan 8.250 nan 0.000 0.474 16 G N 0.100 108.989 108.800 0.149 0.000 2.939 16 G HA2 -0.126 3.834 3.960 0.001 0.000 0.210 16 G HA3 -0.126 3.834 3.960 0.001 0.000 0.210 16 G C -0.072 174.900 174.900 0.120 0.000 1.160 16 G CA -0.296 44.870 45.100 0.111 0.000 0.770 16 G HN 0.186 nan 8.290 nan 0.000 0.543 17 Y N 1.491 121.815 120.300 0.040 0.000 2.442 17 Y HA 0.409 4.959 4.550 0.001 0.000 0.330 17 Y C -0.089 175.752 175.900 -0.098 0.000 1.129 17 Y CA -0.800 57.280 58.100 -0.034 0.000 1.365 17 Y CB 0.801 39.229 38.460 -0.054 0.000 1.233 17 Y HN 0.048 nan 8.280 nan 0.000 0.529 18 E N 8.362 128.056 120.200 -0.844 0.000 2.114 18 E HA 0.361 4.711 4.350 0.001 0.000 0.266 18 E C -2.554 173.391 176.600 -1.091 0.000 0.896 18 E CA -2.569 53.400 56.400 -0.717 0.000 0.750 18 E CB 0.738 30.206 29.700 -0.386 0.000 1.121 18 E HN 0.399 nan 8.360 nan 0.000 0.413 19 P HA -0.001 nan 4.420 nan 0.000 0.271 19 P C -0.670 176.463 177.300 -0.278 0.000 1.218 19 P CA -0.307 62.472 63.100 -0.534 0.000 0.780 19 P CB 1.283 32.715 31.700 -0.447 0.000 0.901 20 S N 1.838 117.485 115.700 -0.090 0.000 2.430 20 S HA 0.146 4.616 4.470 0.001 0.000 0.289 20 S C 1.132 175.783 174.600 0.085 0.000 1.143 20 S CA -0.650 57.548 58.200 -0.002 0.000 1.067 20 S CB 0.105 63.342 63.200 0.062 0.000 0.964 20 S HN 0.255 nan 8.310 nan 0.000 0.485 21 K N 3.126 123.562 120.400 0.060 0.000 2.211 21 K HA -0.056 4.265 4.320 0.001 0.000 0.204 21 K C 1.335 178.095 176.600 0.268 0.000 1.047 21 K CA 1.008 57.378 56.287 0.138 0.000 0.935 21 K CB 0.022 32.573 32.500 0.085 0.000 0.728 21 K HN 0.479 nan 8.250 nan 0.000 0.452 22 K N 0.216 120.727 120.400 0.186 0.000 2.323 22 K HA 0.064 4.384 4.320 0.001 0.000 0.197 22 K C 1.630 178.357 176.600 0.211 0.000 1.043 22 K CA 0.690 57.073 56.287 0.161 0.000 0.997 22 K CB 0.390 32.950 32.500 0.100 0.000 0.807 22 K HN 0.144 nan 8.250 nan 0.000 0.497 23 R N 0.162 120.834 120.500 0.286 0.000 2.316 23 R HA 0.142 4.482 4.340 0.001 0.000 0.201 23 R C -0.272 176.308 176.300 0.468 0.000 0.888 23 R CA -0.017 56.351 56.100 0.447 0.000 1.041 23 R CB 0.726 31.216 30.300 0.317 0.000 1.115 23 R HN 0.010 nan 8.270 nan 0.000 0.559 24 D N 0.808 121.437 120.400 0.383 0.000 2.192 24 D HA 0.294 4.934 4.640 0.001 0.000 0.246 24 D C -0.357 176.231 176.300 0.480 0.000 1.042 24 D CA -0.371 53.866 54.000 0.394 0.000 0.847 24 D CB 2.048 43.040 40.800 0.320 0.000 1.186 24 D HN -0.083 nan 8.370 nan 0.000 0.461 25 I N 1.963 122.827 120.570 0.490 0.000 2.428 25 I HA 0.261 4.431 4.170 0.001 0.000 0.289 25 I C 0.167 176.629 176.117 0.577 0.000 1.019 25 I CA -0.340 61.264 61.300 0.507 0.000 1.351 25 I CB 0.913 39.146 38.000 0.388 0.000 1.412 25 I HN 0.104 nan 8.210 nan 0.000 0.513 26 I N 5.852 126.757 120.570 0.558 0.000 2.410 26 I HA 0.477 4.648 4.170 0.001 0.000 0.286 26 I C -0.059 176.255 176.117 0.329 0.000 1.009 26 I CA -0.485 61.102 61.300 0.478 0.000 1.111 26 I CB 1.682 39.927 38.000 0.409 0.000 1.262 26 I HN 0.574 nan 8.210 nan 0.000 0.443 27 A N 6.535 129.547 122.820 0.320 0.000 2.290 27 A HA 0.726 5.047 4.320 0.001 0.000 0.310 27 A C -0.439 177.072 177.584 -0.122 0.000 1.202 27 A CA -0.442 51.589 52.037 -0.009 0.000 0.837 27 A CB 0.868 19.818 19.000 -0.083 0.000 1.139 27 A HN 0.466 nan 8.150 nan 0.000 0.509 28 V N 3.222 122.985 119.914 -0.252 0.000 2.347 28 V HA 0.444 4.564 4.120 0.001 0.000 0.280 28 V C -0.966 174.966 176.094 -0.271 0.000 1.021 28 V CA -0.077 62.133 62.300 -0.150 0.000 0.847 28 V CB 0.275 32.084 31.823 -0.024 0.000 0.990 28 V HN 0.687 nan 8.190 nan 0.000 0.444 29 F N 3.270 123.259 119.950 0.065 0.000 2.495 29 F HA 0.587 5.115 4.527 0.001 0.000 0.327 29 F C 0.439 176.309 175.800 0.117 0.000 1.103 29 F CA -0.807 57.245 58.000 0.086 0.000 0.949 29 F CB 1.798 40.819 39.000 0.035 0.000 1.142 29 F HN 0.317 nan 8.300 nan 0.000 0.457 30 R N 2.831 123.551 120.500 0.367 0.000 2.196 30 R HA 0.595 4.936 4.340 0.001 0.000 0.340 30 R C -1.671 174.833 176.300 0.341 0.000 1.043 30 R CA -0.239 56.065 56.100 0.340 0.000 0.883 30 R CB 0.428 30.932 30.300 0.340 0.000 1.078 30 R HN 0.539 nan 8.270 nan 0.000 0.462 31 V N 4.123 124.221 119.914 0.307 0.000 2.398 31 V HA 0.297 4.418 4.120 0.001 0.000 0.286 31 V C -0.095 176.168 176.094 0.281 0.000 1.026 31 V CA -0.607 61.838 62.300 0.241 0.000 0.868 31 V CB 1.876 33.784 31.823 0.141 0.000 0.982 31 V HN 0.752 nan 8.190 nan 0.000 0.443 32 T N 7.383 122.078 114.554 0.235 0.000 2.874 32 T HA 0.365 4.715 4.350 0.001 0.000 0.321 32 T C -2.614 172.172 174.700 0.143 0.000 1.075 32 T CA -1.229 60.994 62.100 0.205 0.000 0.966 32 T CB 1.268 70.230 68.868 0.157 0.000 1.001 32 T HN 0.422 nan 8.240 nan 0.000 0.476 33 P HA 0.249 nan 4.420 nan 0.000 0.267 33 P C -0.252 177.118 177.300 0.117 0.000 1.200 33 P CA -0.351 62.815 63.100 0.109 0.000 0.772 33 P CB 0.420 32.202 31.700 0.136 0.000 0.855 34 A N 1.973 124.854 122.820 0.102 0.000 2.386 34 A HA 0.158 4.479 4.320 0.001 0.000 0.246 34 A C 0.463 178.185 177.584 0.230 0.000 1.089 34 A CA -0.128 51.991 52.037 0.137 0.000 0.790 34 A CB -0.364 18.693 19.000 0.096 0.000 1.042 34 A HN 0.506 nan 8.150 nan 0.000 0.497 35 E N -0.018 120.280 120.200 0.164 0.000 2.480 35 E HA 0.353 4.704 4.350 0.001 0.000 0.258 35 E C 1.115 177.786 176.600 0.119 0.000 0.984 35 E CA 1.664 58.137 56.400 0.121 0.000 0.930 35 E CB -0.238 29.505 29.700 0.072 0.000 0.936 35 E HN 1.602 nan 8.360 nan 0.000 0.466 36 G N 3.268 112.089 108.800 0.035 0.000 2.195 36 G HA2 -0.258 3.703 3.960 0.001 0.000 0.224 36 G HA3 -0.258 3.703 3.960 0.001 0.000 0.224 36 G C -0.440 174.270 174.900 -0.316 0.000 0.990 36 G CA 0.100 45.111 45.100 -0.148 0.000 0.639 36 G HN 0.448 nan 8.290 nan 0.000 0.514 37 Y N 1.713 122.030 120.300 0.029 0.000 2.393 37 Y HA 0.586 5.136 4.550 0.001 0.000 0.341 37 Y C 1.134 177.039 175.900 0.009 0.000 0.988 37 Y CA -0.116 57.999 58.100 0.024 0.000 1.078 37 Y CB 1.692 40.169 38.460 0.029 0.000 1.203 37 Y HN 0.269 nan 8.280 nan 0.000 0.453 38 T N -0.720 113.904 114.554 0.118 0.000 2.860 38 T HA 0.077 4.428 4.350 0.001 0.000 0.299 38 T C 1.080 175.760 174.700 -0.032 0.000 1.045 38 T CA -0.513 61.596 62.100 0.016 0.000 1.071 38 T CB 0.795 69.641 68.868 -0.037 0.000 0.985 38 T HN 0.647 nan 8.240 nan 0.000 0.537 39 I N 0.854 121.292 120.570 -0.220 0.000 2.335 39 I HA -0.064 4.107 4.170 0.001 0.000 0.251 39 I C 2.116 178.153 176.117 -0.134 0.000 1.129 39 I CA 1.516 62.611 61.300 -0.340 0.000 1.402 39 I CB -0.743 36.588 38.000 -1.114 0.000 1.069 39 I HN 0.802 nan 8.210 nan 0.000 0.424 40 E N 0.061 120.155 120.200 -0.177 0.000 2.072 40 E HA -0.222 4.128 4.350 0.001 0.000 0.191 40 E C 2.210 178.835 176.600 0.042 0.000 0.985 40 E CA 1.357 57.711 56.400 -0.076 0.000 0.801 40 E CB -0.253 29.340 29.700 -0.179 0.000 0.750 40 E HN 0.606 nan 8.360 nan 0.000 0.452 41 Q N -0.194 119.644 119.800 0.063 0.000 2.167 41 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 41 Q C 2.092 178.125 176.000 0.054 0.000 0.970 41 Q CA 1.284 57.173 55.803 0.144 0.000 0.855 41 Q CB -0.079 28.821 28.738 0.270 0.000 0.911 41 Q HN 0.286 nan 8.270 nan 0.000 0.438 42 A N 1.001 123.825 122.820 0.006 0.000 1.854 42 A HA -0.010 4.311 4.320 0.001 0.000 0.214 42 A C 2.298 179.803 177.584 -0.131 0.000 1.192 42 A CA 1.317 53.300 52.037 -0.090 0.000 0.611 42 A CB -0.853 18.116 19.000 -0.051 0.000 0.832 42 A HN 0.365 nan 8.150 nan 0.000 0.442 43 A N -0.416 122.373 122.820 -0.051 0.000 1.933 43 A HA 0.097 4.417 4.320 0.001 0.000 0.218 43 A C 2.344 179.877 177.584 -0.084 0.000 1.175 43 A CA 1.961 53.958 52.037 -0.066 0.000 0.628 43 A CB -1.295 17.735 19.000 0.050 0.000 0.814 43 A HN 0.721 nan 8.150 nan 0.000 0.444 44 G N -0.713 108.074 108.800 -0.022 0.000 2.408 44 G HA2 0.063 4.024 3.960 0.001 0.000 0.217 44 G HA3 0.063 4.024 3.960 0.001 0.000 0.217 44 G C 1.696 176.417 174.900 -0.299 0.000 1.150 44 G CA 1.251 46.356 45.100 0.008 0.000 0.776 44 G HN 0.762 nan 8.290 nan 0.000 0.542 45 A N 0.185 122.655 122.820 -0.583 0.000 1.930 45 A HA 0.123 4.443 4.320 0.001 0.000 0.217 45 A C 2.581 179.772 177.584 -0.655 0.000 1.175 45 A CA 1.653 53.005 52.037 -1.143 0.000 0.627 45 A CB -0.553 17.882 19.000 -0.941 0.000 0.815 45 A HN 0.226 nan 8.150 nan 0.000 0.443 46 V N -0.133 119.508 119.914 -0.455 0.000 2.343 46 V HA -0.250 3.870 4.120 0.001 0.000 0.247 46 V C 3.049 178.940 176.094 -0.338 0.000 1.051 46 V CA 1.992 64.036 62.300 -0.428 0.000 1.036 46 V CB -1.169 30.345 31.823 -0.515 0.000 0.654 46 V HN 0.612 nan 8.190 nan 0.000 0.451 47 A N -0.144 122.507 122.820 -0.281 0.000 1.873 47 A HA -0.065 4.255 4.320 0.001 0.000 0.215 47 A C 2.441 179.785 177.584 -0.400 0.000 1.186 47 A CA 1.969 53.881 52.037 -0.209 0.000 0.616 47 A CB -0.838 18.107 19.000 -0.091 0.000 0.823 47 A HN 0.552 nan 8.150 nan 0.000 0.442 48 A N -0.225 122.146 122.820 -0.748 0.000 1.865 48 A HA -0.193 4.127 4.320 0.001 0.000 0.217 48 A C 1.881 179.211 177.584 -0.422 0.000 1.191 48 A CA 1.781 53.165 52.037 -1.088 0.000 0.623 48 A CB -0.500 18.108 19.000 -0.654 0.000 0.826 48 A HN 0.456 nan 8.150 nan 0.000 0.444 49 E N 0.202 120.228 120.200 -0.290 0.000 2.427 49 E HA -0.060 4.290 4.350 0.001 0.000 0.196 49 E C 1.884 178.439 176.600 -0.075 0.000 1.028 49 E CA 1.056 57.378 56.400 -0.131 0.000 0.864 49 E CB -0.170 29.445 29.700 -0.141 0.000 0.813 49 E HN 0.755 nan 8.360 nan 0.000 0.514 50 S N -0.890 114.777 115.700 -0.054 0.000 2.540 50 S HA 0.103 4.574 4.470 0.001 0.000 0.218 50 S C 1.481 176.208 174.600 0.212 0.000 0.977 50 S CA 0.374 58.626 58.200 0.088 0.000 0.918 50 S CB 0.302 63.609 63.200 0.179 0.000 0.806 50 S HN 0.162 nan 8.310 nan 0.000 0.496 51 S N 1.782 117.550 115.700 0.112 0.000 3.830 51 S HA 0.207 4.677 4.470 0.001 0.000 0.172 51 S C 1.182 175.806 174.600 0.040 0.000 0.966 51 S CA 0.564 58.830 58.200 0.111 0.000 1.124 51 S CB -0.196 63.085 63.200 0.134 0.000 1.697 51 S HN 0.497 nan 8.310 nan 0.000 0.872 52 T N -0.467 114.129 114.554 0.069 0.000 3.132 52 T HA 0.554 4.904 4.350 0.001 0.000 0.274 52 T C 0.738 175.618 174.700 0.299 0.000 1.011 52 T CA 0.200 62.386 62.100 0.144 0.000 0.899 52 T CB 0.074 68.963 68.868 0.034 0.000 1.089 52 T HN 0.736 nan 8.240 nan 0.000 0.543 53 G N 0.289 109.173 108.800 0.140 0.000 2.557 53 G HA2 0.596 4.556 3.960 0.001 0.000 0.302 53 G HA3 0.596 4.556 3.960 0.001 0.000 0.302 53 G C -0.918 174.086 174.900 0.174 0.000 1.311 53 G CA -0.424 44.791 45.100 0.192 0.000 1.030 53 G HN 0.411 nan 8.290 nan 0.000 0.509 54 T N -1.788 112.885 114.554 0.199 0.000 2.792 54 T HA 0.377 4.728 4.350 0.001 0.000 0.303 54 T C -0.095 174.672 174.700 0.111 0.000 1.310 54 T CA -0.480 61.693 62.100 0.121 0.000 1.007 54 T CB 1.027 69.872 68.868 -0.038 0.000 1.335 54 T HN 0.772 nan 8.240 nan 0.000 0.504 55 W N 1.780 123.112 121.300 0.053 0.000 3.256 55 W HA 0.383 5.044 4.660 0.001 0.000 0.269 55 W C 0.125 176.546 176.519 -0.163 0.000 1.310 55 W CA 0.165 57.475 57.345 -0.059 0.000 1.673 55 W CB -0.788 28.707 29.460 0.059 0.000 1.115 55 W HN 0.656 nan 8.180 nan 0.000 0.686 56 T N 0.383 114.574 114.554 -0.606 0.000 2.864 56 T HA 0.491 4.842 4.350 0.001 0.000 0.299 56 T C 0.112 174.587 174.700 -0.376 0.000 1.166 56 T CA 0.201 61.928 62.100 -0.621 0.000 1.007 56 T CB 1.081 69.198 68.868 -1.251 0.000 1.219 56 T HN 0.078 nan 8.240 nan 0.000 0.506 57 T N 1.901 116.300 114.554 -0.257 0.000 2.905 57 T HA 0.497 4.848 4.350 0.001 0.000 0.299 57 T C 0.512 175.122 174.700 -0.149 0.000 1.024 57 T CA 0.855 62.856 62.100 -0.165 0.000 1.151 57 T CB -0.763 68.038 68.868 -0.112 0.000 0.987 57 T HN 1.131 nan 8.240 nan 0.000 0.535 58 L N 3.226 124.379 121.223 -0.116 0.000 2.379 58 L HA 0.790 5.130 4.340 0.001 0.000 0.269 58 L C 0.027 176.926 176.870 0.048 0.000 1.084 58 L CA -1.340 53.478 54.840 -0.037 0.000 0.802 58 L CB 0.455 42.461 42.059 -0.088 0.000 1.175 58 L HN 0.934 nan 8.230 nan 0.000 0.448 59 Y N 4.025 124.368 120.300 0.072 0.000 2.320 59 Y HA 0.609 5.159 4.550 0.001 0.000 0.334 59 Y C -1.822 174.185 175.900 0.179 0.000 1.055 59 Y CA -2.514 55.649 58.100 0.104 0.000 1.143 59 Y CB 1.651 40.188 38.460 0.128 0.000 1.193 59 Y HN 0.576 nan 8.280 nan 0.000 0.477 60 P HA 0.014 nan 4.420 nan 0.000 0.268 60 P C -0.321 176.707 177.300 -0.453 0.000 1.541 60 P CA 0.232 62.931 63.100 -0.668 0.000 1.093 60 P CB -0.327 30.980 31.700 -0.653 0.000 1.551 61 W N 3.892 125.024 121.300 -0.280 0.000 2.702 61 W HA 0.209 4.869 4.660 0.001 0.000 0.369 61 W C -1.092 175.439 176.519 0.020 0.000 0.987 61 W CA -0.671 56.669 57.345 -0.007 0.000 1.702 61 W CB -0.783 28.824 29.460 0.245 0.000 1.138 61 W HN 0.150 nan 8.180 nan 0.000 0.552 62 Y N -0.736 119.263 120.300 -0.502 0.000 2.581 62 Y HA 0.607 5.157 4.550 0.001 0.000 0.345 62 Y C -0.103 175.611 175.900 -0.310 0.000 1.036 62 Y CA -2.216 55.567 58.100 -0.528 0.000 1.042 62 Y CB 0.415 38.309 38.460 -0.944 0.000 1.289 62 Y HN -0.066 nan 8.280 nan 0.000 0.471 63 E N 1.776 121.923 120.200 -0.088 0.000 2.415 63 E HA -0.073 4.277 4.350 0.001 0.000 0.260 63 E C 0.510 177.120 176.600 0.016 0.000 1.016 63 E CA 0.055 56.410 56.400 -0.073 0.000 0.924 63 E CB 1.109 30.805 29.700 -0.008 0.000 0.961 63 E HN 0.843 nan 8.360 nan 0.000 0.459 64 Q N 3.871 123.607 119.800 -0.106 0.000 2.084 64 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 64 Q C 2.103 178.216 176.000 0.189 0.000 0.978 64 Q CA 2.623 58.429 55.803 0.005 0.000 0.844 64 Q CB -0.108 28.559 28.738 -0.117 0.000 0.898 64 Q HN 0.747 nan 8.270 nan 0.000 0.426 65 E N 0.757 121.012 120.200 0.092 0.000 2.153 65 E HA -0.205 4.146 4.350 0.001 0.000 0.194 65 E C 1.874 178.529 176.600 0.092 0.000 0.988 65 E CA 1.358 57.810 56.400 0.086 0.000 0.811 65 E CB -0.617 29.105 29.700 0.037 0.000 0.746 65 E HN 0.455 nan 8.360 nan 0.000 0.466 66 R N -1.617 118.944 120.500 0.101 0.000 2.057 66 R HA -0.085 4.256 4.340 0.001 0.000 0.229 66 R C 2.326 178.670 176.300 0.073 0.000 1.136 66 R CA 1.570 57.712 56.100 0.070 0.000 0.952 66 R CB -0.529 29.807 30.300 0.059 0.000 0.848 66 R HN 0.641 nan 8.270 nan 0.000 0.430 67 W N 1.257 122.540 121.300 -0.029 0.000 2.302 67 W HA -0.293 4.368 4.660 0.001 0.000 0.320 67 W C 1.979 178.467 176.519 -0.051 0.000 1.241 67 W CA 2.680 59.982 57.345 -0.072 0.000 1.264 67 W CB -0.551 28.896 29.460 -0.022 0.000 1.154 67 W HN 0.219 nan 8.180 nan 0.000 0.483 68 A N -0.325 122.464 122.820 -0.052 0.000 1.930 68 A HA -0.227 4.094 4.320 0.001 0.000 0.217 68 A C 1.675 179.090 177.584 -0.283 0.000 1.175 68 A CA 2.151 53.981 52.037 -0.345 0.000 0.627 68 A CB -1.256 17.806 19.000 0.102 0.000 0.815 68 A HN 0.483 nan 8.150 nan 0.000 0.443 69 D N -0.563 119.748 120.400 -0.148 0.000 2.264 69 D HA -0.047 4.594 4.640 0.001 0.000 0.208 69 D C 1.482 177.650 176.300 -0.220 0.000 0.966 69 D CA 0.809 54.736 54.000 -0.120 0.000 0.864 69 D CB -0.111 40.679 40.800 -0.017 0.000 0.933 69 D HN 0.428 nan 8.370 nan 0.000 0.499 70 L N -0.235 120.803 121.223 -0.308 0.000 2.607 70 L HA 0.234 4.575 4.340 0.001 0.000 0.228 70 L C 0.507 177.156 176.870 -0.368 0.000 1.123 70 L CA -0.203 54.402 54.840 -0.391 0.000 0.890 70 L CB 0.244 42.088 42.059 -0.359 0.000 1.103 70 L HN -0.123 nan 8.230 nan 0.000 0.468 71 S N 0.840 116.293 115.700 -0.413 0.000 2.565 71 S HA 0.517 4.987 4.470 0.001 0.000 0.276 71 S C 0.447 174.902 174.600 -0.242 0.000 1.326 71 S CA -0.636 57.367 58.200 -0.328 0.000 1.045 71 S CB 1.530 64.412 63.200 -0.529 0.000 0.918 71 S HN 0.261 nan 8.310 nan 0.000 0.505 72 A N 3.342 126.091 122.820 -0.118 0.000 2.332 72 A HA 0.577 4.897 4.320 0.001 0.000 0.258 72 A C -0.094 177.365 177.584 -0.210 0.000 1.087 72 A CA -0.385 51.468 52.037 -0.308 0.000 0.802 72 A CB 0.345 18.983 19.000 -0.603 0.000 1.042 72 A HN 0.585 nan 8.150 nan 0.000 0.489 73 K N 0.839 121.059 120.400 -0.300 0.000 2.463 73 K HA 0.523 4.844 4.320 0.001 0.000 0.255 73 K C -0.733 175.863 176.600 -0.007 0.000 0.942 73 K CA -0.293 55.883 56.287 -0.186 0.000 0.814 73 K CB 1.824 34.090 32.500 -0.390 0.000 1.122 73 K HN 0.779 nan 8.250 nan 0.000 0.425 74 A N 3.519 126.364 122.820 0.041 0.000 2.396 74 A HA 0.295 4.616 4.320 0.001 0.000 0.279 74 A C 0.233 177.923 177.584 0.178 0.000 1.165 74 A CA -0.025 52.029 52.037 0.028 0.000 0.824 74 A CB -0.388 18.604 19.000 -0.013 0.000 1.100 74 A HN 0.821 nan 8.150 nan 0.000 0.516 75 Y N 0.286 120.623 120.300 0.061 0.000 2.423 75 Y HA 0.490 5.040 4.550 0.001 0.000 0.257 75 Y C -0.029 176.005 175.900 0.223 0.000 1.087 75 Y CA -0.247 57.969 58.100 0.194 0.000 1.258 75 Y CB 0.330 38.931 38.460 0.235 0.000 1.237 75 Y HN 0.471 nan 8.280 nan 0.000 0.517 76 D N 0.519 120.610 120.400 -0.515 0.000 2.757 76 D HA 0.443 5.083 4.640 0.001 0.000 0.249 76 D C -1.858 174.295 176.300 -0.245 0.000 1.168 76 D CA -0.331 53.527 54.000 -0.237 0.000 0.870 76 D CB 1.251 41.799 40.800 -0.420 0.000 1.411 76 D HN 0.063 nan 8.370 nan 0.000 0.525 77 F N 2.208 122.193 119.950 0.059 0.000 2.518 77 F HA 0.376 4.904 4.527 0.001 0.000 0.323 77 F C -0.489 175.538 175.800 0.378 0.000 1.129 77 F CA -0.970 57.159 58.000 0.215 0.000 0.920 77 F CB 1.937 41.025 39.000 0.147 0.000 1.160 77 F HN 0.378 nan 8.300 nan 0.000 0.440 78 H N 1.921 121.255 119.070 0.440 0.000 2.906 78 H HA 0.243 4.799 4.556 0.001 0.000 0.324 78 H C -1.261 174.047 175.328 -0.033 0.000 0.973 78 H CA -0.786 55.370 56.048 0.179 0.000 1.321 78 H CB 1.008 30.772 29.762 0.003 0.000 1.535 78 H HN 0.474 nan 8.280 nan 0.000 0.518 79 D N 5.056 124.881 120.400 -0.959 0.000 2.371 79 D HA -0.018 4.623 4.640 0.001 0.000 0.256 79 D C 0.864 176.559 176.300 -1.007 0.000 1.193 79 D CA -0.077 53.021 54.000 -1.503 0.000 0.881 79 D CB 0.857 40.707 40.800 -1.583 0.000 1.143 79 D HN 0.600 nan 8.370 nan 0.000 0.473 80 M N 2.212 121.429 119.600 -0.639 0.000 2.506 80 M HA 0.121 4.601 4.480 0.001 0.000 0.260 80 M C 1.499 177.647 176.300 -0.253 0.000 1.104 80 M CA 0.625 55.740 55.300 -0.309 0.000 1.112 80 M CB -0.626 31.931 32.600 -0.072 0.000 1.401 80 M HN 0.703 nan 8.290 nan 0.000 0.473 81 G N 2.040 110.637 108.800 -0.338 0.000 2.143 81 G HA2 -0.226 3.735 3.960 0.001 0.000 0.249 81 G HA3 -0.226 3.735 3.960 0.001 0.000 0.249 81 G C -0.022 174.815 174.900 -0.105 0.000 0.981 81 G CA 0.624 45.593 45.100 -0.219 0.000 0.665 81 G HN 0.584 nan 8.290 nan 0.000 0.528 82 D N -1.627 118.733 120.400 -0.066 0.000 2.540 82 D HA 0.442 5.083 4.640 0.001 0.000 0.229 82 D C 1.576 177.880 176.300 0.007 0.000 1.250 82 D CA 0.483 54.485 54.000 0.003 0.000 0.817 82 D CB -0.261 40.589 40.800 0.084 0.000 1.060 82 D HN 1.465 nan 8.370 nan 0.000 0.508 83 G N 0.185 108.991 108.800 0.009 0.000 2.194 83 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 83 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 83 G C 0.278 175.280 174.900 0.171 0.000 0.987 83 G CA 0.241 45.389 45.100 0.080 0.000 0.635 83 G HN 0.986 nan 8.290 nan 0.000 0.520 84 S N -1.031 114.757 115.700 0.146 0.000 2.600 84 S HA 0.843 5.314 4.470 0.001 0.000 0.300 84 S C -0.964 173.752 174.600 0.192 0.000 1.087 84 S CA -0.725 57.644 58.200 0.281 0.000 0.965 84 S CB 2.130 65.536 63.200 0.343 0.000 1.089 84 S HN 0.644 nan 8.310 nan 0.000 0.496 85 W N 0.731 122.109 121.300 0.131 0.000 2.844 85 W HA 0.573 5.233 4.660 0.001 0.000 0.340 85 W C -0.770 175.815 176.519 0.109 0.000 1.093 85 W CA -1.102 56.305 57.345 0.103 0.000 1.212 85 W CB 1.163 30.700 29.460 0.129 0.000 1.422 85 W HN 0.467 nan 8.180 nan 0.000 0.515 86 I N 3.799 124.548 120.570 0.297 0.000 2.337 86 I HA 0.223 4.393 4.170 0.001 0.000 0.291 86 I C -0.167 176.017 176.117 0.112 0.000 1.046 86 I CA -0.792 60.618 61.300 0.183 0.000 1.324 86 I CB -0.081 37.955 38.000 0.061 0.000 1.409 86 I HN 0.049 nan 8.210 nan 0.000 0.494 87 V N 7.918 127.848 119.914 0.026 0.000 2.487 87 V HA 0.465 4.586 4.120 0.001 0.000 0.298 87 V C 0.262 176.254 176.094 -0.170 0.000 1.028 87 V CA -0.908 61.253 62.300 -0.231 0.000 0.860 87 V CB 2.051 33.684 31.823 -0.316 0.000 0.991 87 V HN 0.625 nan 8.190 nan 0.000 0.427 88 R N 4.941 125.215 120.500 -0.377 0.000 2.407 88 R HA 0.764 5.105 4.340 0.001 0.000 0.303 88 R C -1.153 174.968 176.300 -0.299 0.000 0.981 88 R CA -0.551 55.352 56.100 -0.329 0.000 0.905 88 R CB 1.880 31.840 30.300 -0.567 0.000 1.099 88 R HN 0.584 nan 8.270 nan 0.000 0.459 89 I N 1.518 122.146 120.570 0.096 0.000 2.533 89 I HA 0.406 4.576 4.170 0.001 0.000 0.290 89 I C -0.477 175.804 176.117 0.273 0.000 1.056 89 I CA -0.899 60.501 61.300 0.167 0.000 1.057 89 I CB 2.214 40.307 38.000 0.155 0.000 1.240 89 I HN 0.627 nan 8.210 nan 0.000 0.423 90 A N 6.200 129.124 122.820 0.174 0.000 2.317 90 A HA 0.807 5.128 4.320 0.001 0.000 0.327 90 A C -1.543 175.974 177.584 -0.111 0.000 1.178 90 A CA -0.270 51.880 52.037 0.188 0.000 0.817 90 A CB 0.546 19.671 19.000 0.207 0.000 1.189 90 A HN 0.630 nan 8.150 nan 0.000 0.489 91 Y N 2.457 122.887 120.300 0.217 0.000 2.391 91 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 91 Y C -2.210 173.789 175.900 0.165 0.000 0.965 91 Y CA -2.515 55.690 58.100 0.175 0.000 1.067 91 Y CB 2.265 40.950 38.460 0.374 0.000 1.199 91 Y HN 0.505 nan 8.280 nan 0.000 0.450 92 P HA -0.018 nan 4.420 nan 0.000 0.271 92 P C 0.578 177.919 177.300 0.068 0.000 1.220 92 P CA -0.187 62.938 63.100 0.043 0.000 0.768 92 P CB 0.532 32.126 31.700 -0.177 0.000 0.848 93 F N 3.662 123.768 119.950 0.260 0.000 2.154 93 F HA -0.237 4.291 4.527 0.001 0.000 0.301 93 F C 1.835 177.767 175.800 0.219 0.000 1.087 93 F CA 1.571 59.734 58.000 0.272 0.000 1.274 93 F CB -1.870 37.229 39.000 0.165 0.000 1.009 93 F HN 0.451 nan 8.300 nan 0.000 0.485 94 H N -0.138 118.570 119.070 -0.605 0.000 2.543 94 H HA 0.467 5.024 4.556 0.001 0.000 0.269 94 H C 1.634 176.813 175.328 -0.247 0.000 1.005 94 H CA 0.528 56.364 56.048 -0.354 0.000 1.146 94 H CB -0.780 28.651 29.762 -0.551 0.000 1.353 94 H HN 0.444 nan 8.280 nan 0.000 0.595 95 A N 0.536 122.973 122.820 -0.640 0.000 2.119 95 A HA 0.169 4.489 4.320 0.001 0.000 0.216 95 A C 0.100 177.264 177.584 -0.701 0.000 1.152 95 A CA 0.024 51.609 52.037 -0.753 0.000 0.708 95 A CB -0.279 18.150 19.000 -0.952 0.000 0.805 95 A HN 0.203 nan 8.150 nan 0.000 0.460 96 F N -0.493 119.428 119.950 -0.048 0.000 2.507 96 F HA 0.437 4.964 4.527 0.001 0.000 0.327 96 F C 0.439 176.235 175.800 -0.006 0.000 1.068 96 F CA -1.371 56.611 58.000 -0.030 0.000 0.965 96 F CB 0.903 39.876 39.000 -0.046 0.000 1.192 96 F HN 0.108 nan 8.300 nan 0.000 0.476 97 E N 1.620 121.921 120.200 0.169 0.000 2.414 97 E HA 0.010 4.360 4.350 0.001 0.000 0.263 97 E C -0.519 176.119 176.600 0.064 0.000 1.000 97 E CA -0.287 56.167 56.400 0.090 0.000 0.914 97 E CB 0.502 30.233 29.700 0.053 0.000 0.948 97 E HN 0.598 nan 8.360 nan 0.000 0.444 98 E N 2.366 122.587 120.200 0.036 0.000 2.452 98 E HA 0.065 4.415 4.350 0.001 0.000 0.261 98 E C 0.179 176.722 176.600 -0.096 0.000 0.987 98 E CA 0.667 57.050 56.400 -0.029 0.000 0.926 98 E CB 0.457 30.138 29.700 -0.032 0.000 0.934 98 E HN 0.717 nan 8.360 nan 0.000 0.452 99 A N 3.826 126.530 122.820 -0.193 0.000 2.745 99 A HA -0.221 4.100 4.320 0.001 0.000 0.296 99 A C 0.080 177.558 177.584 -0.178 0.000 1.500 99 A CA 0.956 52.832 52.037 -0.267 0.000 0.766 99 A CB -1.632 17.233 19.000 -0.225 0.000 1.030 99 A HN 0.517 nan 8.150 nan 0.000 0.489 100 N N -0.400 118.216 118.700 -0.140 0.000 2.790 100 N HA 0.365 5.106 4.740 0.001 0.000 0.256 100 N C 0.441 175.901 175.510 -0.082 0.000 1.409 100 N CA -0.171 52.834 53.050 -0.075 0.000 0.799 100 N CB 0.484 38.954 38.487 -0.027 0.000 1.170 100 N HN 0.375 nan 8.380 nan 0.000 0.507 101 L N 4.183 125.367 121.223 -0.065 0.000 2.012 101 L HA 0.161 4.502 4.340 0.001 0.000 0.210 101 L C -0.978 175.825 176.870 -0.111 0.000 1.073 101 L CA 2.126 56.936 54.840 -0.050 0.000 0.748 101 L CB -0.939 41.181 42.059 0.100 0.000 0.891 101 L HN 0.322 nan 8.230 nan 0.000 0.431 102 P HA -0.116 nan 4.420 nan 0.000 0.215 102 P C 1.633 178.904 177.300 -0.049 0.000 1.153 102 P CA 1.843 64.924 63.100 -0.031 0.000 0.853 102 P CB -0.408 31.333 31.700 0.069 0.000 0.788 103 G N -0.198 108.586 108.800 -0.025 0.000 2.422 103 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 103 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 103 G C 1.509 176.397 174.900 -0.021 0.000 1.146 103 G CA 0.454 45.555 45.100 0.001 0.000 0.769 103 G HN 0.284 nan 8.290 nan 0.000 0.547 104 L N -0.025 121.124 121.223 -0.124 0.000 2.072 104 L HA 0.143 4.483 4.340 0.001 0.000 0.205 104 L C 2.707 179.425 176.870 -0.252 0.000 1.079 104 L CA 0.776 55.438 54.840 -0.297 0.000 0.752 104 L CB -0.130 41.630 42.059 -0.498 0.000 0.906 104 L HN 0.172 nan 8.230 nan 0.000 0.436 105 L N -0.129 120.952 121.223 -0.237 0.000 2.131 105 L HA -0.174 4.167 4.340 0.001 0.000 0.210 105 L C 2.820 179.625 176.870 -0.108 0.000 1.092 105 L CA 0.947 55.647 54.840 -0.233 0.000 0.759 105 L CB -0.866 40.953 42.059 -0.401 0.000 0.903 105 L HN 0.358 nan 8.230 nan 0.000 0.435 106 A N -0.783 122.000 122.820 -0.062 0.000 1.972 106 A HA -0.181 4.139 4.320 0.001 0.000 0.219 106 A C 2.511 180.104 177.584 0.015 0.000 1.169 106 A CA 2.092 54.129 52.037 -0.000 0.000 0.635 106 A CB -0.382 18.632 19.000 0.023 0.000 0.810 106 A HN 0.370 nan 8.150 nan 0.000 0.446 107 S N -0.339 115.372 115.700 0.018 0.000 2.336 107 S HA -0.052 4.419 4.470 0.001 0.000 0.216 107 S C 1.683 176.282 174.600 -0.003 0.000 1.032 107 S CA 1.357 59.588 58.200 0.051 0.000 0.973 107 S CB -0.358 62.954 63.200 0.186 0.000 0.888 107 S HN 0.780 nan 8.310 nan 0.000 0.455 108 I N -0.626 119.900 120.570 -0.073 0.000 3.578 108 I HA 0.466 4.637 4.170 0.001 0.000 0.295 108 I C 0.826 176.978 176.117 0.059 0.000 1.280 108 I CA -0.042 61.244 61.300 -0.024 0.000 1.347 108 I CB -0.134 37.753 38.000 -0.188 0.000 1.051 108 I HN 0.126 nan 8.210 nan 0.000 0.460 109 A N -0.006 122.822 122.820 0.013 0.000 2.676 109 A HA 0.818 5.138 4.320 0.001 0.000 0.258 109 A C 0.784 178.489 177.584 0.203 0.000 0.898 109 A CA 0.017 52.142 52.037 0.148 0.000 1.087 109 A CB -0.762 18.361 19.000 0.204 0.000 1.214 109 A HN 0.402 nan 8.150 nan 0.000 0.474 110 G N 0.083 108.902 108.800 0.032 0.000 3.434 110 G HA2 0.240 4.200 3.960 0.001 0.000 0.197 110 G HA3 0.240 4.200 3.960 0.001 0.000 0.197 110 G C 0.709 175.653 174.900 0.073 0.000 1.559 110 G CA 0.205 45.352 45.100 0.078 0.000 0.852 110 G HN 0.192 nan 8.290 nan 0.000 0.682 111 N N 1.281 119.998 118.700 0.027 0.000 2.258 111 N HA -0.136 4.604 4.740 0.001 0.000 0.187 111 N C 2.346 177.837 175.510 -0.031 0.000 1.012 111 N CA 1.331 54.397 53.050 0.025 0.000 0.870 111 N CB -0.447 38.051 38.487 0.019 0.000 0.977 111 N HN 0.611 nan 8.380 nan 0.000 0.434 112 I N -2.666 117.802 120.570 -0.170 0.000 2.423 112 I HA -0.192 3.979 4.170 0.001 0.000 0.254 112 I C 1.288 177.264 176.117 -0.235 0.000 1.151 112 I CA 1.287 62.413 61.300 -0.290 0.000 1.421 112 I CB -0.746 36.962 38.000 -0.486 0.000 1.079 112 I HN -0.199 nan 8.210 nan 0.000 0.431 113 F N 2.452 122.407 119.950 0.008 0.000 2.451 113 F HA 0.068 4.595 4.527 0.001 0.000 0.299 113 F C 2.444 178.341 175.800 0.161 0.000 1.101 113 F CA 1.206 59.258 58.000 0.087 0.000 1.436 113 F CB -0.647 38.381 39.000 0.048 0.000 1.074 113 F HN 0.167 nan 8.300 nan 0.000 0.553 114 G N -1.053 107.879 108.800 0.220 0.000 3.126 114 G HA2 0.166 4.126 3.960 0.001 0.000 0.224 114 G HA3 0.166 4.126 3.960 0.001 0.000 0.224 114 G C 0.616 175.550 174.900 0.056 0.000 1.142 114 G CA -0.336 44.849 45.100 0.142 0.000 0.759 114 G HN 0.064 nan 8.290 nan 0.000 0.550 115 M N 0.938 120.547 119.600 0.014 0.000 2.269 115 M HA 0.130 4.610 4.480 0.001 0.000 0.350 115 M C 1.304 177.574 176.300 -0.051 0.000 1.429 115 M CA 0.209 55.483 55.300 -0.044 0.000 1.063 115 M CB 1.151 33.687 32.600 -0.106 0.000 1.841 115 M HN -0.000 nan 8.290 nan 0.000 0.455 116 K N 1.954 122.316 120.400 -0.063 0.000 2.211 116 K HA -0.186 4.135 4.320 0.001 0.000 0.204 116 K C 1.644 178.173 176.600 -0.119 0.000 1.047 116 K CA 1.427 57.675 56.287 -0.064 0.000 0.935 116 K CB -0.107 32.361 32.500 -0.052 0.000 0.728 116 K HN 0.604 nan 8.250 nan 0.000 0.452 117 R N 0.581 120.948 120.500 -0.223 0.000 2.313 117 R HA 0.018 4.359 4.340 0.001 0.000 0.199 117 R C 0.179 176.334 176.300 -0.242 0.000 0.958 117 R CA 0.102 55.948 56.100 -0.423 0.000 1.047 117 R CB -0.116 29.713 30.300 -0.785 0.000 0.955 117 R HN -0.031 nan 8.270 nan 0.000 0.481 118 V N -1.546 118.298 119.914 -0.117 0.000 2.628 118 V HA 0.383 4.504 4.120 0.001 0.000 0.306 118 V C 0.605 176.710 176.094 0.018 0.000 1.045 118 V CA -1.124 61.161 62.300 -0.026 0.000 0.905 118 V CB 2.065 33.889 31.823 0.001 0.000 0.997 118 V HN 0.150 nan 8.190 nan 0.000 0.436 119 K N 2.906 123.334 120.400 0.046 0.000 2.314 119 K HA 0.459 4.780 4.320 0.001 0.000 0.198 119 K C 0.631 177.260 176.600 0.048 0.000 1.045 119 K CA 1.014 57.319 56.287 0.031 0.000 0.988 119 K CB 0.275 32.791 32.500 0.027 0.000 0.783 119 K HN 1.155 nan 8.250 nan 0.000 0.484 120 G N 0.900 109.792 108.800 0.153 0.000 2.766 120 G HA2 0.497 4.457 3.960 0.001 0.000 0.297 120 G HA3 0.497 4.457 3.960 0.001 0.000 0.297 120 G C -2.433 172.715 174.900 0.414 0.000 1.431 120 G CA -0.675 44.622 45.100 0.328 0.000 1.042 120 G HN 0.072 nan 8.290 nan 0.000 0.542 121 L N 1.494 123.086 121.223 0.614 0.000 2.441 121 L HA 0.731 5.072 4.340 0.001 0.000 0.270 121 L C -0.393 176.733 176.870 0.426 0.000 0.973 121 L CA -0.720 54.354 54.840 0.391 0.000 0.842 121 L CB 1.786 43.964 42.059 0.199 0.000 1.239 121 L HN 0.550 nan 8.230 nan 0.000 0.406 122 R N 4.447 125.203 120.500 0.426 0.000 2.393 122 R HA 0.474 4.814 4.340 0.001 0.000 0.315 122 R C -1.431 175.121 176.300 0.419 0.000 0.952 122 R CA -0.986 55.346 56.100 0.387 0.000 0.842 122 R CB 1.542 32.001 30.300 0.266 0.000 1.163 122 R HN 0.668 nan 8.270 nan 0.000 0.450 123 L N 4.886 126.353 121.223 0.406 0.000 2.385 123 L HA 0.136 4.477 4.340 0.001 0.000 0.281 123 L C 0.831 177.747 176.870 0.076 0.000 1.106 123 L CA 0.689 55.591 54.840 0.104 0.000 0.856 123 L CB 0.803 42.934 42.059 0.119 0.000 1.186 123 L HN 0.664 nan 8.230 nan 0.000 0.453 124 E N 2.230 122.449 120.200 0.031 0.000 2.251 124 E HA 0.112 4.462 4.350 0.001 0.000 0.194 124 E C -0.230 176.470 176.600 0.166 0.000 0.964 124 E CA 0.404 56.869 56.400 0.109 0.000 0.868 124 E CB 0.467 30.253 29.700 0.143 0.000 0.828 124 E HN 0.663 nan 8.360 nan 0.000 0.481 125 D N -0.777 119.670 120.400 0.078 0.000 2.623 125 D HA 0.338 4.978 4.640 0.001 0.000 0.241 125 D C -1.867 174.425 176.300 -0.013 0.000 1.241 125 D CA -0.657 53.431 54.000 0.148 0.000 0.788 125 D CB 1.715 42.652 40.800 0.228 0.000 1.413 125 D HN -0.161 nan 8.370 nan 0.000 0.429 126 L N 3.386 124.578 121.223 -0.052 0.000 2.415 126 L HA 0.398 4.739 4.340 0.001 0.000 0.268 126 L C -1.571 175.181 176.870 -0.197 0.000 0.984 126 L CA -0.704 54.028 54.840 -0.179 0.000 0.853 126 L CB 1.078 42.893 42.059 -0.406 0.000 1.215 126 L HN 0.410 nan 8.230 nan 0.000 0.419 127 Y N 5.076 125.336 120.300 -0.066 0.000 2.316 127 Y HA 0.586 5.136 4.550 0.001 0.000 0.331 127 Y C -1.223 174.788 175.900 0.185 0.000 1.083 127 Y CA -0.211 57.892 58.100 0.005 0.000 1.206 127 Y CB 0.610 39.135 38.460 0.108 0.000 1.195 127 Y HN 0.396 nan 8.280 nan 0.000 0.497 128 F N 7.962 127.410 119.950 -0.837 0.000 2.444 128 F HA 0.439 4.967 4.527 0.001 0.000 0.342 128 F C -2.144 173.105 175.800 -0.919 0.000 1.121 128 F CA -3.494 54.122 58.000 -0.640 0.000 0.997 128 F CB 1.279 40.057 39.000 -0.370 0.000 1.130 128 F HN 0.447 nan 8.300 nan 0.000 0.454 129 P HA 0.038 nan 4.420 nan 0.000 0.272 129 P C 0.779 178.001 177.300 -0.130 0.000 1.240 129 P CA -0.066 62.959 63.100 -0.125 0.000 0.791 129 P CB 1.112 32.861 31.700 0.081 0.000 0.978 130 E N 1.075 121.218 120.200 -0.095 0.000 2.097 130 E HA -0.274 4.076 4.350 0.001 0.000 0.196 130 E C 1.841 178.267 176.600 -0.290 0.000 1.000 130 E CA 1.621 57.859 56.400 -0.271 0.000 0.804 130 E CB -0.111 29.282 29.700 -0.513 0.000 0.740 130 E HN 0.356 nan 8.360 nan 0.000 0.454 131 K N -0.089 120.133 120.400 -0.297 0.000 2.074 131 K HA -0.197 4.124 4.320 0.001 0.000 0.209 131 K C 2.078 178.496 176.600 -0.304 0.000 1.048 131 K CA 1.325 57.395 56.287 -0.362 0.000 0.926 131 K CB -0.042 32.098 32.500 -0.601 0.000 0.713 131 K HN 0.086 nan 8.250 nan 0.000 0.444 132 L N 0.805 121.862 121.223 -0.277 0.000 2.131 132 L HA -0.103 4.238 4.340 0.001 0.000 0.206 132 L C 2.058 178.920 176.870 -0.013 0.000 1.087 132 L CA 0.905 55.590 54.840 -0.258 0.000 0.767 132 L CB -0.314 41.435 42.059 -0.517 0.000 0.917 132 L HN 0.225 nan 8.230 nan 0.000 0.441 133 I N -0.237 120.352 120.570 0.031 0.000 2.194 133 I HA -0.306 3.865 4.170 0.001 0.000 0.246 133 I C 2.304 178.523 176.117 0.169 0.000 1.093 133 I CA 1.518 62.923 61.300 0.174 0.000 1.355 133 I CB -0.945 37.117 38.000 0.103 0.000 1.046 133 I HN 0.332 nan 8.210 nan 0.000 0.413 134 R N 0.430 120.922 120.500 -0.014 0.000 2.323 134 R HA -0.048 4.292 4.340 0.001 0.000 0.198 134 R C 1.615 177.871 176.300 -0.074 0.000 0.988 134 R CA 0.213 56.284 56.100 -0.047 0.000 1.041 134 R CB -0.038 30.180 30.300 -0.136 0.000 0.926 134 R HN 0.471 nan 8.270 nan 0.000 0.476 135 E N -0.360 119.761 120.200 -0.131 0.000 2.482 135 E HA -0.012 4.339 4.350 0.001 0.000 0.196 135 E C -0.476 175.892 176.600 -0.387 0.000 1.047 135 E CA 0.411 56.638 56.400 -0.289 0.000 0.869 135 E CB 0.245 29.687 29.700 -0.430 0.000 0.836 135 E HN 0.087 nan 8.360 nan 0.000 0.520 136 F N -0.095 119.839 119.950 -0.026 0.000 2.470 136 F HA 0.199 4.726 4.527 0.001 0.000 0.329 136 F C 1.223 177.034 175.800 0.018 0.000 1.072 136 F CA -0.838 57.170 58.000 0.014 0.000 0.989 136 F CB 1.267 40.298 39.000 0.052 0.000 1.193 136 F HN -0.223 nan 8.300 nan 0.000 0.481 137 D N 0.749 121.283 120.400 0.223 0.000 2.301 137 D HA 0.199 4.840 4.640 0.001 0.000 0.206 137 D C 1.258 177.631 176.300 0.122 0.000 0.979 137 D CA 1.238 55.314 54.000 0.126 0.000 0.874 137 D CB 0.208 41.051 40.800 0.073 0.000 0.968 137 D HN 0.736 nan 8.370 nan 0.000 0.510 138 G N 1.420 110.310 108.800 0.150 0.000 2.750 138 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 138 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 138 G C -2.647 172.287 174.900 0.057 0.000 1.367 138 G CA -0.960 44.192 45.100 0.086 0.000 0.871 138 G HN -0.006 nan 8.290 nan 0.000 0.560 139 P HA 0.413 nan 4.420 nan 0.000 0.268 139 P C 0.826 178.150 177.300 0.040 0.000 1.204 139 P CA 0.861 63.984 63.100 0.040 0.000 0.768 139 P CB 0.948 32.660 31.700 0.020 0.000 0.842 140 A N 2.518 125.380 122.820 0.070 0.000 1.929 140 A HA -0.098 4.222 4.320 0.001 0.000 0.216 140 A C 1.463 178.973 177.584 -0.123 0.000 1.176 140 A CA 1.485 53.511 52.037 -0.018 0.000 0.628 140 A CB -1.182 17.821 19.000 0.005 0.000 0.816 140 A HN 0.515 nan 8.150 nan 0.000 0.444 141 F N -1.138 118.792 119.950 -0.034 0.000 2.399 141 F HA 0.405 4.932 4.527 0.001 0.000 0.282 141 F C 1.808 177.592 175.800 -0.027 0.000 1.027 141 F CA 0.684 58.668 58.000 -0.026 0.000 1.333 141 F CB -0.546 38.435 39.000 -0.031 0.000 1.132 141 F HN 0.473 nan 8.300 nan 0.000 0.590 142 G N 1.254 110.161 108.800 0.179 0.000 2.752 142 G HA2 -0.293 3.668 3.960 0.001 0.000 0.234 142 G HA3 -0.293 3.668 3.960 0.001 0.000 0.234 142 G C 0.709 175.621 174.900 0.020 0.000 1.367 142 G CA -0.033 45.094 45.100 0.045 0.000 0.879 142 G HN 0.254 nan 8.290 nan 0.000 0.563 143 I N 0.542 120.998 120.570 -0.190 0.000 2.127 143 I HA -0.121 4.050 4.170 0.001 0.000 0.241 143 I C 3.351 179.373 176.117 -0.160 0.000 1.075 143 I CA 2.922 63.935 61.300 -0.479 0.000 1.334 143 I CB -0.890 36.663 38.000 -0.745 0.000 1.040 143 I HN 0.925 nan 8.210 nan 0.000 0.405 144 E N 1.046 121.190 120.200 -0.093 0.000 2.110 144 E HA -0.163 4.187 4.350 0.001 0.000 0.193 144 E C 2.287 178.932 176.600 0.074 0.000 0.988 144 E CA 1.460 57.853 56.400 -0.012 0.000 0.804 144 E CB -1.515 28.170 29.700 -0.026 0.000 0.745 144 E HN 0.656 nan 8.360 nan 0.000 0.458 145 G N -0.052 108.821 108.800 0.120 0.000 2.408 145 G HA2 -0.055 3.906 3.960 0.001 0.000 0.217 145 G HA3 -0.055 3.906 3.960 0.001 0.000 0.217 145 G C 1.921 177.024 174.900 0.339 0.000 1.150 145 G CA 1.176 46.424 45.100 0.246 0.000 0.776 145 G HN 0.451 nan 8.290 nan 0.000 0.542 146 V N 0.514 120.608 119.914 0.300 0.000 2.407 146 V HA -0.065 4.055 4.120 0.001 0.000 0.245 146 V C 2.835 179.106 176.094 0.294 0.000 1.041 146 V CA 1.436 63.917 62.300 0.302 0.000 1.040 146 V CB -0.433 31.632 31.823 0.403 0.000 0.671 146 V HN 0.265 nan 8.190 nan 0.000 0.455 147 R N 0.060 120.745 120.500 0.309 0.000 2.127 147 R HA -0.172 4.169 4.340 0.001 0.000 0.238 147 R C 2.432 178.831 176.300 0.166 0.000 1.134 147 R CA 1.218 57.463 56.100 0.241 0.000 0.975 147 R CB -0.287 30.129 30.300 0.193 0.000 0.865 147 R HN 0.387 nan 8.270 nan 0.000 0.447 148 K N 1.322 121.816 120.400 0.156 0.000 2.031 148 K HA -0.117 4.203 4.320 0.001 0.000 0.205 148 K C 2.206 178.887 176.600 0.135 0.000 1.049 148 K CA 1.524 57.887 56.287 0.127 0.000 0.939 148 K CB -0.011 32.558 32.500 0.115 0.000 0.717 148 K HN 0.192 nan 8.250 nan 0.000 0.438 149 M N -0.523 119.179 119.600 0.170 0.000 2.296 149 M HA -0.060 4.421 4.480 0.001 0.000 0.265 149 M C 1.558 177.936 176.300 0.130 0.000 1.064 149 M CA 1.527 56.918 55.300 0.153 0.000 1.109 149 M CB -0.269 32.426 32.600 0.158 0.000 1.396 149 M HN -0.077 nan 8.290 nan 0.000 0.430 150 L N 0.479 121.786 121.223 0.139 0.000 2.592 150 L HA 0.205 4.545 4.340 0.001 0.000 0.227 150 L C 0.115 177.042 176.870 0.096 0.000 1.127 150 L CA -0.016 54.895 54.840 0.118 0.000 0.884 150 L CB -0.418 41.719 42.059 0.130 0.000 1.065 150 L HN 0.413 nan 8.230 nan 0.000 0.457 151 E N 1.055 121.313 120.200 0.096 0.000 2.269 151 E HA -0.220 4.131 4.350 0.001 0.000 0.223 151 E C -0.357 176.287 176.600 0.074 0.000 1.244 151 E CA 0.332 56.779 56.400 0.078 0.000 0.713 151 E CB -1.323 28.413 29.700 0.062 0.000 1.178 151 E HN 0.465 nan 8.360 nan 0.000 0.370 152 I N 0.639 121.264 120.570 0.092 0.000 2.420 152 I HA 0.137 4.308 4.170 0.001 0.000 0.282 152 I C 1.163 177.340 176.117 0.101 0.000 1.019 152 I CA -0.519 60.834 61.300 0.089 0.000 1.130 152 I CB 1.384 39.443 38.000 0.098 0.000 1.262 152 I HN 0.013 nan 8.210 nan 0.000 0.454 153 K N 3.824 124.269 120.400 0.076 0.000 2.098 153 K HA -0.009 4.311 4.320 0.001 0.000 0.203 153 K C 0.606 177.248 176.600 0.070 0.000 1.051 153 K CA 1.353 57.681 56.287 0.068 0.000 0.957 153 K CB 0.477 33.005 32.500 0.047 0.000 0.738 153 K HN 0.598 nan 8.250 nan 0.000 0.447 154 D N -0.376 120.063 120.400 0.065 0.000 2.526 154 D HA 0.010 4.651 4.640 0.001 0.000 0.293 154 D C 0.057 176.396 176.300 0.064 0.000 1.081 154 D CA 0.010 54.043 54.000 0.055 0.000 0.924 154 D CB 0.453 41.272 40.800 0.032 0.000 1.498 154 D HN 0.208 nan 8.370 nan 0.000 0.497 155 R N 2.362 122.895 120.500 0.056 0.000 2.679 155 R HA 0.383 4.723 4.340 0.001 0.000 0.269 155 R C -2.506 173.839 176.300 0.075 0.000 1.076 155 R CA -1.132 54.995 56.100 0.045 0.000 1.160 155 R CB -0.691 29.621 30.300 0.021 0.000 1.054 155 R HN -0.163 nan 8.270 nan 0.000 0.507 156 P HA -0.028 nan 4.420 nan 0.000 0.268 156 P C -0.232 177.096 177.300 0.047 0.000 1.208 156 P CA -0.032 63.106 63.100 0.063 0.000 0.777 156 P CB 0.350 32.071 31.700 0.034 0.000 0.875 157 I N 2.054 122.617 120.570 -0.011 0.000 2.519 157 I HA 0.151 4.322 4.170 0.001 0.000 0.287 157 I C 0.272 176.464 176.117 0.125 0.000 1.047 157 I CA -0.367 60.945 61.300 0.019 0.000 1.381 157 I CB -0.589 37.343 38.000 -0.113 0.000 1.417 157 I HN 0.415 nan 8.210 nan 0.000 0.540 158 Y N 4.286 124.564 120.300 -0.036 0.000 2.391 158 Y HA 0.767 5.318 4.550 0.001 0.000 0.341 158 Y C -0.297 175.277 175.900 -0.542 0.000 0.965 158 Y CA -0.891 57.110 58.100 -0.165 0.000 1.067 158 Y CB 1.818 40.182 38.460 -0.160 0.000 1.199 158 Y HN 0.693 nan 8.280 nan 0.000 0.450 159 G N 2.817 110.761 108.800 -1.427 0.000 2.649 159 G HA2 0.600 4.560 3.960 0.001 0.000 0.290 159 G HA3 0.600 4.560 3.960 0.001 0.000 0.290 159 G C -2.413 171.721 174.900 -1.277 0.000 1.426 159 G CA -0.882 42.780 45.100 -2.397 0.000 0.794 159 G HN 0.655 nan 8.290 nan 0.000 0.483 160 V N -0.135 119.230 119.914 -0.915 0.000 2.709 160 V HA 0.555 4.675 4.120 0.001 0.000 0.308 160 V C -0.326 175.683 176.094 -0.141 0.000 1.062 160 V CA -0.782 61.289 62.300 -0.381 0.000 0.901 160 V CB 1.808 33.434 31.823 -0.330 0.000 1.003 160 V HN 0.614 nan 8.190 nan 0.000 0.425 161 V N 6.293 126.200 119.914 -0.013 0.000 2.364 161 V HA 0.337 4.457 4.120 0.001 0.000 0.272 161 V C -2.226 173.901 176.094 0.054 0.000 1.036 161 V CA -1.891 60.453 62.300 0.074 0.000 0.880 161 V CB 1.507 33.401 31.823 0.119 0.000 0.991 161 V HN 0.742 nan 8.190 nan 0.000 0.460 162 P HA 0.171 nan 4.420 nan 0.000 0.266 162 P C -0.664 176.652 177.300 0.026 0.000 1.195 162 P CA 0.004 63.080 63.100 -0.040 0.000 0.768 162 P CB 0.455 32.015 31.700 -0.234 0.000 0.838 163 K N 2.933 123.331 120.400 -0.002 0.000 2.427 163 K HA 0.418 4.738 4.320 0.001 0.000 0.252 163 K C -2.442 174.180 176.600 0.037 0.000 0.931 163 K CA -2.037 54.283 56.287 0.056 0.000 0.793 163 K CB 1.109 33.644 32.500 0.058 0.000 1.211 163 K HN 0.334 nan 8.250 nan 0.000 0.426 164 P HA 0.087 nan 4.420 nan 0.000 0.266 164 P C 0.340 177.762 177.300 0.203 0.000 1.195 164 P CA -0.043 63.131 63.100 0.123 0.000 0.768 164 P CB 0.916 32.679 31.700 0.106 0.000 0.838 165 K N 0.773 121.256 120.400 0.138 0.000 2.034 165 K HA -0.117 4.203 4.320 0.001 0.000 0.214 165 K C 1.142 177.831 176.600 0.147 0.000 1.051 165 K CA 1.811 58.182 56.287 0.139 0.000 0.931 165 K CB -0.437 32.106 32.500 0.072 0.000 0.715 165 K HN 0.547 nan 8.250 nan 0.000 0.446 166 V N -5.540 114.404 119.914 0.050 0.000 3.126 166 V HA 0.795 4.915 4.120 0.001 0.000 0.314 166 V C 0.466 176.450 176.094 -0.184 0.000 1.138 166 V CA -0.343 61.911 62.300 -0.078 0.000 1.034 166 V CB 1.551 33.368 31.823 -0.011 0.000 1.075 166 V HN 0.479 nan 8.190 nan 0.000 0.442 167 G N 0.368 108.890 108.800 -0.462 0.000 2.175 167 G HA2 -0.134 3.827 3.960 0.001 0.000 0.182 167 G HA3 -0.134 3.827 3.960 0.001 0.000 0.182 167 G C -0.384 174.373 174.900 -0.239 0.000 1.003 167 G CA 0.180 44.954 45.100 -0.543 0.000 0.666 167 G HN 2.126 nan 8.290 nan 0.000 0.506 168 Y N 1.058 121.300 120.300 -0.098 0.000 2.567 168 Y HA 0.850 5.400 4.550 0.001 0.000 0.333 168 Y C 0.404 176.318 175.900 0.024 0.000 1.106 168 Y CA -1.092 56.995 58.100 -0.022 0.000 1.157 168 Y CB 1.141 39.616 38.460 0.026 0.000 1.277 168 Y HN 0.527 nan 8.280 nan 0.000 0.490 169 S N -0.179 115.651 115.700 0.216 0.000 2.690 169 S HA 0.486 4.957 4.470 0.001 0.000 0.291 169 S C -2.326 172.397 174.600 0.204 0.000 1.138 169 S CA -1.598 56.675 58.200 0.121 0.000 1.013 169 S CB 1.834 65.094 63.200 0.099 0.000 1.053 169 S HN 0.542 nan 8.310 nan 0.000 0.539 170 P HA -0.037 nan 4.420 nan 0.000 0.218 170 P C 0.748 178.153 177.300 0.176 0.000 1.148 170 P CA 1.174 64.349 63.100 0.125 0.000 0.822 170 P CB 0.025 31.738 31.700 0.022 0.000 0.784 171 E N -0.311 119.958 120.200 0.115 0.000 2.112 171 E HA -0.128 4.223 4.350 0.001 0.000 0.190 171 E C 1.912 178.557 176.600 0.074 0.000 0.979 171 E CA 0.936 57.379 56.400 0.072 0.000 0.814 171 E CB -0.632 29.095 29.700 0.046 0.000 0.762 171 E HN 0.371 nan 8.360 nan 0.000 0.460 172 E N 0.036 120.306 120.200 0.116 0.000 2.077 172 E HA -0.175 4.175 4.350 0.001 0.000 0.193 172 E C 1.703 178.352 176.600 0.082 0.000 0.989 172 E CA 0.925 57.381 56.400 0.094 0.000 0.800 172 E CB -0.203 29.573 29.700 0.127 0.000 0.746 172 E HN 0.228 nan 8.360 nan 0.000 0.452 173 F N 2.123 122.077 119.950 0.008 0.000 2.171 173 F HA -0.167 4.360 4.527 0.001 0.000 0.300 173 F C 2.219 177.962 175.800 -0.095 0.000 1.090 173 F CA 1.677 59.637 58.000 -0.065 0.000 1.293 173 F CB -0.022 39.021 39.000 0.072 0.000 1.013 173 F HN -0.058 nan 8.300 nan 0.000 0.486 174 E N 0.567 120.694 120.200 -0.121 0.000 2.058 174 E HA -0.342 4.008 4.350 0.001 0.000 0.194 174 E C 2.242 178.706 176.600 -0.227 0.000 0.997 174 E CA 1.694 57.955 56.400 -0.230 0.000 0.801 174 E CB -0.237 29.406 29.700 -0.095 0.000 0.746 174 E HN 0.332 nan 8.360 nan 0.000 0.450 175 K N 0.752 121.069 120.400 -0.139 0.000 1.991 175 K HA -0.197 4.124 4.320 0.001 0.000 0.212 175 K C 2.184 178.715 176.600 -0.115 0.000 1.049 175 K CA 1.574 57.809 56.287 -0.087 0.000 0.932 175 K CB -0.866 31.601 32.500 -0.056 0.000 0.717 175 K HN 0.238 nan 8.250 nan 0.000 0.441 176 L N 0.595 121.704 121.223 -0.189 0.000 2.013 176 L HA -0.152 4.189 4.340 0.001 0.000 0.212 176 L C 2.241 178.923 176.870 -0.313 0.000 1.073 176 L CA 2.444 57.145 54.840 -0.232 0.000 0.753 176 L CB -1.053 40.852 42.059 -0.256 0.000 0.890 176 L HN 0.332 nan 8.230 nan 0.000 0.432 177 A N -1.697 120.817 122.820 -0.511 0.000 1.902 177 A HA -0.280 4.040 4.320 0.001 0.000 0.217 177 A C 2.280 179.686 177.584 -0.297 0.000 1.181 177 A CA 1.748 53.460 52.037 -0.542 0.000 0.623 177 A CB -1.181 17.282 19.000 -0.895 0.000 0.818 177 A HN 0.648 nan 8.150 nan 0.000 0.443 178 Y N 1.250 121.358 120.300 -0.320 0.000 2.181 178 Y HA -0.212 4.338 4.550 0.001 0.000 0.288 178 Y C 1.832 177.625 175.900 -0.178 0.000 1.146 178 Y CA 2.001 59.970 58.100 -0.219 0.000 1.164 178 Y CB -0.231 38.121 38.460 -0.180 0.000 0.982 178 Y HN 0.353 nan 8.280 nan 0.000 0.515 179 D N 0.082 120.341 120.400 -0.234 0.000 2.097 179 D HA -0.169 4.472 4.640 0.001 0.000 0.197 179 D C 2.397 178.539 176.300 -0.264 0.000 0.984 179 D CA 1.580 55.422 54.000 -0.265 0.000 0.826 179 D CB -0.503 40.217 40.800 -0.134 0.000 0.973 179 D HN 0.387 nan 8.370 nan 0.000 0.460 180 L N 0.349 121.428 121.223 -0.240 0.000 1.994 180 L HA -0.149 4.191 4.340 0.001 0.000 0.208 180 L C 2.611 179.332 176.870 -0.247 0.000 1.071 180 L CA 0.849 55.554 54.840 -0.226 0.000 0.745 180 L CB -0.453 41.457 42.059 -0.250 0.000 0.892 180 L HN 0.047 nan 8.230 nan 0.000 0.431 181 L N -1.074 119.983 121.223 -0.278 0.000 2.093 181 L HA -0.165 4.175 4.340 0.001 0.000 0.208 181 L C 2.633 179.358 176.870 -0.243 0.000 1.085 181 L CA 0.968 55.658 54.840 -0.251 0.000 0.755 181 L CB -0.529 41.397 42.059 -0.222 0.000 0.904 181 L HN 0.193 nan 8.230 nan 0.000 0.435 182 S N -0.281 115.214 115.700 -0.341 0.000 2.447 182 S HA -0.067 4.403 4.470 0.001 0.000 0.233 182 S C 1.264 175.734 174.600 -0.217 0.000 1.006 182 S CA 0.822 58.818 58.200 -0.340 0.000 0.957 182 S CB -0.184 62.672 63.200 -0.574 0.000 0.773 182 S HN 0.438 nan 8.310 nan 0.000 0.507 183 N N 0.017 118.604 118.700 -0.189 0.000 2.328 183 N HA 0.254 4.995 4.740 0.001 0.000 0.247 183 N C 0.911 176.382 175.510 -0.065 0.000 1.165 183 N CA 0.600 53.578 53.050 -0.121 0.000 0.873 183 N CB 1.264 39.677 38.487 -0.122 0.000 1.125 183 N HN 0.482 nan 8.380 nan 0.000 0.513 184 G N 0.456 109.219 108.800 -0.062 0.000 2.391 184 G HA2 -0.222 3.738 3.960 0.001 0.000 0.204 184 G HA3 -0.222 3.738 3.960 0.001 0.000 0.204 184 G C 0.287 175.200 174.900 0.021 0.000 1.012 184 G CA -0.115 44.988 45.100 0.005 0.000 0.651 184 G HN 0.497 nan 8.290 nan 0.000 0.494 185 A N 0.940 123.704 122.820 -0.093 0.000 2.546 185 A HA 0.464 4.784 4.320 0.001 0.000 0.243 185 A C 1.144 178.518 177.584 -0.349 0.000 1.063 185 A CA 1.164 52.938 52.037 -0.439 0.000 0.757 185 A CB 0.178 18.797 19.000 -0.635 0.000 0.991 185 A HN 0.289 nan 8.150 nan 0.000 0.503 186 D N -0.075 120.090 120.400 -0.392 0.000 2.249 186 D HA 0.108 4.748 4.640 0.001 0.000 0.205 186 D C -0.077 176.119 176.300 -0.173 0.000 0.962 186 D CA 1.710 55.599 54.000 -0.184 0.000 0.860 186 D CB 0.064 40.840 40.800 -0.041 0.000 0.955 186 D HN 0.731 nan 8.370 nan 0.000 0.505 187 Y N -1.792 118.256 120.300 -0.420 0.000 2.592 187 Y HA 0.502 5.053 4.550 0.001 0.000 0.334 187 Y C -0.796 174.814 175.900 -0.483 0.000 1.136 187 Y CA -1.452 56.348 58.100 -0.501 0.000 1.042 187 Y CB 0.638 38.555 38.460 -0.906 0.000 1.325 187 Y HN -0.400 nan 8.280 nan 0.000 0.457 191 D N 1.127 121.580 120.400 0.088 0.000 2.400 191 D HA -0.016 4.625 4.640 0.001 0.000 0.238 191 D C 1.512 177.755 176.300 -0.096 0.000 1.157 191 D CA 0.061 54.073 54.000 0.020 0.000 0.889 191 D CB 1.045 41.878 40.800 0.055 0.000 1.199 191 D HN 0.386 nan 8.370 nan 0.000 0.436 192 E N 2.307 122.344 120.200 -0.272 0.000 2.265 192 E HA -0.232 4.118 4.350 0.001 0.000 0.196 192 E C 0.625 177.099 176.600 -0.210 0.000 0.996 192 E CA 0.987 57.127 56.400 -0.434 0.000 0.832 192 E CB -0.319 28.794 29.700 -0.980 0.000 0.756 192 E HN 0.491 nan 8.360 nan 0.000 0.491 193 N N 0.948 119.573 118.700 -0.125 0.000 2.270 193 N HA 0.020 4.760 4.740 0.001 0.000 0.198 193 N C 0.154 175.634 175.510 -0.050 0.000 1.117 193 N CA -0.270 52.739 53.050 -0.068 0.000 0.845 193 N CB -0.174 38.292 38.487 -0.036 0.000 0.980 193 N HN 0.104 nan 8.380 nan 0.000 0.486 194 L N 1.936 123.127 121.223 -0.052 0.000 2.261 194 L HA 0.389 4.730 4.340 0.001 0.000 0.289 194 L C 0.717 177.557 176.870 -0.049 0.000 1.059 194 L CA 0.064 54.868 54.840 -0.060 0.000 0.816 194 L CB 0.725 42.752 42.059 -0.053 0.000 1.191 194 L HN 0.288 nan 8.230 nan 0.000 0.431 195 T N -0.110 114.398 114.554 -0.076 0.000 1.944 195 T HA 0.285 4.636 4.350 0.001 0.000 0.177 195 T C 0.401 175.085 174.700 -0.026 0.000 0.694 195 T CA 0.138 62.215 62.100 -0.038 0.000 1.337 195 T CB 0.164 68.995 68.868 -0.062 0.000 3.196 195 T HN 0.313 nan 8.240 nan 0.000 0.405 196 S N 3.068 118.722 115.700 -0.077 0.000 2.327 196 S HA 0.457 4.927 4.470 0.001 0.000 0.203 196 S C -2.658 171.836 174.600 -0.178 0.000 1.326 196 S CA -1.241 56.913 58.200 -0.077 0.000 1.248 196 S CB 0.005 63.212 63.200 0.012 0.000 1.199 196 S HN 0.498 nan 8.310 nan 0.000 0.422 197 P HA 0.229 nan 4.420 nan 0.000 0.279 197 P C 1.506 178.492 177.300 -0.522 0.000 1.276 197 P CA -0.732 62.072 63.100 -0.494 0.000 0.801 197 P CB 0.317 31.452 31.700 -0.942 0.000 1.127 198 W N 1.342 122.465 121.300 -0.296 0.000 2.342 198 W HA -0.234 4.427 4.660 0.001 0.000 0.297 198 W C 1.528 177.972 176.519 -0.125 0.000 1.213 198 W CA 1.254 58.516 57.345 -0.138 0.000 1.251 198 W CB -2.058 27.391 29.460 -0.018 0.000 1.136 198 W HN 0.379 nan 8.180 nan 0.000 0.526 199 Y N 0.307 120.014 120.300 -0.989 0.000 2.561 199 Y HA 0.294 4.844 4.550 0.001 0.000 0.291 199 Y C 0.655 176.291 175.900 -0.441 0.000 1.141 199 Y CA 0.698 58.253 58.100 -0.908 0.000 1.303 199 Y CB -0.960 36.653 38.460 -1.411 0.000 1.015 199 Y HN -0.105 nan 8.280 nan 0.000 0.547 200 N N 1.168 119.510 118.700 -0.596 0.000 2.976 200 N HA 0.094 4.835 4.740 0.001 0.000 0.220 200 N C -1.483 173.846 175.510 -0.302 0.000 1.428 200 N CA -0.269 52.555 53.050 -0.376 0.000 0.748 200 N CB 0.665 38.901 38.487 -0.418 0.000 1.484 200 N HN 0.061 nan 8.380 nan 0.000 0.578 201 R N 1.425 121.828 120.500 -0.161 0.000 2.543 201 R HA 0.123 4.463 4.340 0.001 0.000 0.277 201 R C 1.296 177.600 176.300 0.007 0.000 1.074 201 R CA -0.345 55.720 56.100 -0.058 0.000 1.076 201 R CB 0.252 30.550 30.300 -0.003 0.000 0.993 201 R HN 0.476 nan 8.270 nan 0.000 0.459 202 F N 3.053 122.971 119.950 -0.052 0.000 2.095 202 F HA -0.284 4.244 4.527 0.001 0.000 0.298 202 F C 2.410 178.254 175.800 0.074 0.000 1.104 202 F CA 2.650 60.667 58.000 0.027 0.000 1.232 202 F CB 0.040 39.050 39.000 0.017 0.000 0.987 202 F HN 0.742 nan 8.300 nan 0.000 0.475 203 E N 0.388 120.740 120.200 0.253 0.000 2.150 203 E HA -0.186 4.165 4.350 0.001 0.000 0.193 203 E C 1.858 178.465 176.600 0.011 0.000 0.985 203 E CA 1.467 57.959 56.400 0.152 0.000 0.814 203 E CB -0.891 28.904 29.700 0.158 0.000 0.752 203 E HN 0.729 nan 8.360 nan 0.000 0.466 204 E N -0.080 120.112 120.200 -0.013 0.000 2.028 204 E HA -0.187 4.163 4.350 0.001 0.000 0.191 204 E C 2.492 179.025 176.600 -0.110 0.000 0.988 204 E CA 1.336 57.709 56.400 -0.045 0.000 0.799 204 E CB -0.226 29.456 29.700 -0.030 0.000 0.755 204 E HN 0.643 nan 8.360 nan 0.000 0.447 205 R N 1.062 121.454 120.500 -0.181 0.000 2.148 205 R HA 0.023 4.364 4.340 0.001 0.000 0.227 205 R C 2.192 178.182 176.300 -0.517 0.000 1.103 205 R CA 1.169 57.084 56.100 -0.308 0.000 0.983 205 R CB -0.310 29.717 30.300 -0.454 0.000 0.874 205 R HN 0.063 nan 8.270 nan 0.000 0.451 206 A N 1.999 124.578 122.820 -0.401 0.000 1.898 206 A HA -0.140 4.180 4.320 0.001 0.000 0.216 206 A C 1.960 179.451 177.584 -0.154 0.000 1.181 206 A CA 1.368 53.245 52.037 -0.266 0.000 0.620 206 A CB -0.283 18.692 19.000 -0.042 0.000 0.819 206 A HN 0.418 nan 8.150 nan 0.000 0.442 207 E N 0.004 120.144 120.200 -0.101 0.000 2.058 207 E HA -0.195 4.156 4.350 0.001 0.000 0.194 207 E C 2.011 178.556 176.600 -0.092 0.000 0.997 207 E CA 1.313 57.676 56.400 -0.061 0.000 0.801 207 E CB -0.470 29.208 29.700 -0.038 0.000 0.746 207 E HN 0.719 nan 8.360 nan 0.000 0.450 208 I N 0.796 121.290 120.570 -0.126 0.000 2.179 208 I HA -0.282 3.889 4.170 0.001 0.000 0.242 208 I C 2.545 178.560 176.117 -0.169 0.000 1.088 208 I CA 0.976 62.202 61.300 -0.123 0.000 1.357 208 I CB -0.180 37.773 38.000 -0.078 0.000 1.051 208 I HN 0.091 nan 8.210 nan 0.000 0.409 209 M N 0.113 119.543 119.600 -0.284 0.000 2.159 209 M HA -0.146 4.335 4.480 0.001 0.000 0.263 209 M C 2.592 178.819 176.300 -0.122 0.000 1.063 209 M CA 1.857 56.975 55.300 -0.303 0.000 1.110 209 M CB -1.462 30.749 32.600 -0.648 0.000 1.374 209 M HN 0.305 nan 8.290 nan 0.000 0.411 210 A N 0.709 123.486 122.820 -0.072 0.000 1.883 210 A HA -0.247 4.074 4.320 0.001 0.000 0.217 210 A C 2.313 179.887 177.584 -0.018 0.000 1.186 210 A CA 2.394 54.429 52.037 -0.003 0.000 0.624 210 A CB -0.742 18.265 19.000 0.012 0.000 0.822 210 A HN 0.580 nan 8.150 nan 0.000 0.444 211 K N -0.372 120.002 120.400 -0.043 0.000 2.031 211 K HA -0.053 4.268 4.320 0.001 0.000 0.205 211 K C 1.879 178.454 176.600 -0.043 0.000 1.049 211 K CA 1.580 57.842 56.287 -0.042 0.000 0.939 211 K CB -0.378 32.088 32.500 -0.056 0.000 0.717 211 K HN 0.423 nan 8.250 nan 0.000 0.438 212 I N 1.347 121.879 120.570 -0.064 0.000 2.226 212 I HA -0.275 3.895 4.170 0.001 0.000 0.245 212 I C 2.362 178.476 176.117 -0.006 0.000 1.100 212 I CA 1.186 62.463 61.300 -0.038 0.000 1.374 212 I CB -0.156 37.789 38.000 -0.091 0.000 1.057 212 I HN 0.202 nan 8.210 nan 0.000 0.413 213 I N 0.401 120.959 120.570 -0.020 0.000 2.226 213 I HA -0.304 3.867 4.170 0.001 0.000 0.245 213 I C 2.087 178.215 176.117 0.018 0.000 1.100 213 I CA 1.321 62.624 61.300 0.005 0.000 1.374 213 I CB -0.433 37.587 38.000 0.033 0.000 1.057 213 I HN 0.235 nan 8.210 nan 0.000 0.413 214 D N 0.816 121.226 120.400 0.016 0.000 2.097 214 D HA -0.215 4.425 4.640 0.001 0.000 0.195 214 D C 2.080 178.392 176.300 0.021 0.000 0.989 214 D CA 1.252 55.263 54.000 0.018 0.000 0.827 214 D CB -0.194 40.613 40.800 0.011 0.000 0.966 214 D HN 0.250 nan 8.370 nan 0.000 0.456 215 K N 0.734 121.148 120.400 0.023 0.000 2.002 215 K HA -0.115 4.206 4.320 0.001 0.000 0.209 215 K C 2.083 178.729 176.600 0.076 0.000 1.048 215 K CA 1.017 57.330 56.287 0.043 0.000 0.930 215 K CB -0.134 32.387 32.500 0.035 0.000 0.714 215 K HN -0.080 nan 8.250 nan 0.000 0.438 216 V N 1.884 121.850 119.914 0.088 0.000 2.332 216 V HA -0.240 3.880 4.120 0.001 0.000 0.248 216 V C 2.092 178.191 176.094 0.009 0.000 1.055 216 V CA 2.017 64.341 62.300 0.039 0.000 1.038 216 V CB -0.501 31.308 31.823 -0.024 0.000 0.651 216 V HN 0.411 nan 8.190 nan 0.000 0.450 217 E N -0.145 120.063 120.200 0.014 0.000 2.110 217 E HA -0.205 4.146 4.350 0.001 0.000 0.193 217 E C 2.174 178.784 176.600 0.016 0.000 0.988 217 E CA 1.089 57.497 56.400 0.014 0.000 0.804 217 E CB -0.215 29.498 29.700 0.022 0.000 0.745 217 E HN 0.625 nan 8.360 nan 0.000 0.458 218 N N 0.614 119.327 118.700 0.021 0.000 2.106 218 N HA -0.164 4.576 4.740 0.001 0.000 0.188 218 N C 1.628 177.149 175.510 0.018 0.000 1.029 218 N CA 1.042 54.103 53.050 0.020 0.000 0.848 218 N CB 0.095 38.595 38.487 0.021 0.000 1.007 218 N HN 0.234 nan 8.380 nan 0.000 0.423 219 E N -0.663 119.552 120.200 0.024 0.000 2.107 219 E HA -0.096 4.254 4.350 0.001 0.000 0.191 219 E C 1.793 178.394 176.600 0.002 0.000 0.982 219 E CA 1.399 57.811 56.400 0.021 0.000 0.809 219 E CB 0.093 29.819 29.700 0.043 0.000 0.756 219 E HN 0.472 nan 8.360 nan 0.000 0.459 220 T N -4.019 110.530 114.554 -0.007 0.000 2.990 220 T HA 0.265 4.615 4.350 0.001 0.000 0.250 220 T C 1.628 176.325 174.700 -0.005 0.000 1.041 220 T CA 0.476 62.567 62.100 -0.016 0.000 1.010 220 T CB 0.777 69.623 68.868 -0.036 0.000 1.003 220 T HN 0.241 nan 8.240 nan 0.000 0.499 221 G N 1.225 110.027 108.800 0.002 0.000 2.184 221 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 221 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 221 G C -0.194 174.713 174.900 0.011 0.000 0.975 221 G CA 0.361 45.466 45.100 0.009 0.000 0.642 221 G HN 0.677 nan 8.290 nan 0.000 0.536 222 E N 0.360 120.563 120.200 0.005 0.000 2.242 222 E HA 0.503 4.853 4.350 0.001 0.000 0.275 222 E C 0.015 176.624 176.600 0.014 0.000 1.002 222 E CA -0.931 55.475 56.400 0.008 0.000 0.841 222 E CB 0.815 30.513 29.700 -0.003 0.000 1.109 222 E HN -0.041 nan 8.360 nan 0.000 0.394 223 K N 2.454 122.870 120.400 0.028 0.000 2.218 223 K HA 0.325 4.645 4.320 0.001 0.000 0.276 223 K C -0.243 176.378 176.600 0.035 0.000 1.022 223 K CA -0.245 56.066 56.287 0.041 0.000 0.946 223 K CB 0.664 33.201 32.500 0.062 0.000 1.000 223 K HN 0.288 nan 8.250 nan 0.000 0.468 224 K N 0.603 121.027 120.400 0.040 0.000 2.444 224 K HA 0.558 4.878 4.320 0.001 0.000 0.252 224 K C -0.153 176.494 176.600 0.079 0.000 0.993 224 K CA -0.688 55.617 56.287 0.030 0.000 0.847 224 K CB 2.287 34.783 32.500 -0.007 0.000 1.340 224 K HN 0.641 nan 8.250 nan 0.000 0.446 225 T N -0.640 113.964 114.554 0.083 0.000 2.731 225 T HA 0.615 4.965 4.350 0.001 0.000 0.300 225 T C -2.113 172.684 174.700 0.162 0.000 1.283 225 T CA -0.564 61.632 62.100 0.161 0.000 1.005 225 T CB 0.884 69.900 68.868 0.247 0.000 1.420 225 T HN 0.535 nan 8.240 nan 0.000 0.503 226 W N 2.882 124.188 121.300 0.010 0.000 2.968 226 W HA 0.628 5.289 4.660 0.001 0.000 0.337 226 W C -2.242 174.364 176.519 0.145 0.000 1.060 226 W CA -1.863 55.469 57.345 -0.022 0.000 1.240 226 W CB 0.771 30.253 29.460 0.035 0.000 1.370 226 W HN 0.408 nan 8.180 nan 0.000 0.459 227 F N 5.898 125.626 119.950 -0.370 0.000 2.509 227 F HA 0.520 5.048 4.527 0.001 0.000 0.350 227 F C 0.874 176.194 175.800 -0.801 0.000 1.220 227 F CA -1.402 56.273 58.000 -0.541 0.000 1.151 227 F CB -0.536 38.134 39.000 -0.551 0.000 1.379 227 F HN 0.443 nan 8.300 nan 0.000 0.610 228 A N 3.060 125.321 122.820 -0.932 0.000 2.276 228 A HA 0.340 4.660 4.320 0.001 0.000 0.300 228 A C 0.335 177.740 177.584 -0.299 0.000 1.235 228 A CA -0.636 50.668 52.037 -1.223 0.000 0.867 228 A CB 0.050 17.889 19.000 -1.935 0.000 1.137 228 A HN 0.536 nan 8.150 nan 0.000 0.527 229 N N 2.771 121.424 118.700 -0.077 0.000 2.415 229 N HA 0.127 4.868 4.740 0.001 0.000 0.250 229 N C 0.778 176.335 175.510 0.078 0.000 1.127 229 N CA -0.389 52.670 53.050 0.014 0.000 0.945 229 N CB 0.229 38.716 38.487 0.000 0.000 1.196 229 N HN 0.632 nan 8.380 nan 0.000 0.499 230 I N -0.243 120.299 120.570 -0.047 0.000 3.578 230 I HA 0.170 4.341 4.170 0.001 0.000 0.295 230 I C -0.021 175.988 176.117 -0.180 0.000 1.280 230 I CA -0.173 60.991 61.300 -0.227 0.000 1.347 230 I CB -0.446 37.420 38.000 -0.224 0.000 1.051 230 I HN 0.108 nan 8.210 nan 0.000 0.460 231 T N 3.623 118.110 114.554 -0.110 0.000 2.765 231 T HA 0.349 4.699 4.350 0.001 0.000 0.275 231 T C 0.152 174.796 174.700 -0.093 0.000 1.007 231 T CA 0.820 62.864 62.100 -0.094 0.000 1.175 231 T CB 0.019 68.837 68.868 -0.082 0.000 0.993 231 T HN 0.711 nan 8.240 nan 0.000 0.510 232 A N 3.588 126.360 122.820 -0.081 0.000 2.456 232 A HA 0.503 4.823 4.320 0.001 0.000 0.294 232 A C -1.063 176.492 177.584 -0.048 0.000 1.057 232 A CA -1.049 50.946 52.037 -0.070 0.000 0.623 232 A CB 0.591 19.532 19.000 -0.097 0.000 1.338 232 A HN 0.623 nan 8.150 nan 0.000 0.464 233 D N -0.065 120.313 120.400 -0.036 0.000 2.390 233 D HA 0.150 4.791 4.640 0.001 0.000 0.236 233 D C 1.474 177.764 176.300 -0.018 0.000 1.189 233 D CA 0.071 54.058 54.000 -0.022 0.000 0.887 233 D CB 0.753 41.543 40.800 -0.016 0.000 1.198 233 D HN 0.543 nan 8.370 nan 0.000 0.444 234 L N 1.912 123.134 121.223 -0.002 0.000 1.990 234 L HA -0.233 4.108 4.340 0.001 0.000 0.213 234 L C 2.242 179.129 176.870 0.029 0.000 1.072 234 L CA 1.723 56.576 54.840 0.022 0.000 0.755 234 L CB -0.514 41.556 42.059 0.018 0.000 0.889 234 L HN 0.462 nan 8.230 nan 0.000 0.432 235 L N -1.015 120.215 121.223 0.013 0.000 2.083 235 L HA -0.204 4.136 4.340 0.001 0.000 0.209 235 L C 2.503 179.369 176.870 -0.007 0.000 1.083 235 L CA 1.189 56.038 54.840 0.015 0.000 0.752 235 L CB -0.635 41.428 42.059 0.007 0.000 0.899 235 L HN 0.281 nan 8.230 nan 0.000 0.433 236 E N -0.126 120.054 120.200 -0.033 0.000 2.077 236 E HA -0.189 4.161 4.350 0.001 0.000 0.193 236 E C 2.272 178.801 176.600 -0.119 0.000 0.989 236 E CA 1.252 57.607 56.400 -0.076 0.000 0.800 236 E CB -0.194 29.456 29.700 -0.084 0.000 0.746 236 E HN 0.358 nan 8.360 nan 0.000 0.452 237 M N 0.210 119.756 119.600 -0.091 0.000 2.080 237 M HA -0.215 4.265 4.480 0.001 0.000 0.260 237 M C 2.058 178.316 176.300 -0.070 0.000 1.068 237 M CA 1.588 56.824 55.300 -0.106 0.000 1.109 237 M CB -0.449 32.120 32.600 -0.052 0.000 1.342 237 M HN 0.132 nan 8.290 nan 0.000 0.405 238 E N 0.515 120.719 120.200 0.007 0.000 2.058 238 E HA -0.266 4.085 4.350 0.001 0.000 0.194 238 E C 2.046 178.659 176.600 0.021 0.000 0.997 238 E CA 1.747 58.182 56.400 0.058 0.000 0.801 238 E CB -0.319 29.452 29.700 0.118 0.000 0.746 238 E HN 0.673 nan 8.360 nan 0.000 0.450 239 Q N 0.578 120.364 119.800 -0.023 0.000 2.224 239 Q HA -0.099 4.241 4.340 0.001 0.000 0.203 239 Q C 1.987 177.924 176.000 -0.106 0.000 0.970 239 Q CA 0.916 56.695 55.803 -0.040 0.000 0.865 239 Q CB -0.190 28.530 28.738 -0.030 0.000 0.922 239 Q HN 0.121 nan 8.270 nan 0.000 0.445 240 R N 0.672 121.031 120.500 -0.235 0.000 2.092 240 R HA 0.038 4.379 4.340 0.001 0.000 0.231 240 R C 2.338 178.523 176.300 -0.191 0.000 1.119 240 R CA 1.091 56.916 56.100 -0.458 0.000 0.970 240 R CB -0.211 29.457 30.300 -1.053 0.000 0.864 240 R HN 0.231 nan 8.270 nan 0.000 0.440 241 L N 0.368 121.512 121.223 -0.131 0.000 2.046 241 L HA -0.194 4.147 4.340 0.001 0.000 0.208 241 L C 2.545 179.235 176.870 -0.300 0.000 1.077 241 L CA 1.449 56.234 54.840 -0.091 0.000 0.747 241 L CB -0.378 41.722 42.059 0.069 0.000 0.896 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 E N 0.057 120.108 120.200 -0.249 0.000 2.072 242 E HA -0.186 4.164 4.350 0.001 0.000 0.191 242 E C 2.241 178.715 176.600 -0.209 0.000 0.985 242 E CA 1.260 57.446 56.400 -0.358 0.000 0.801 242 E CB 0.131 29.777 29.700 -0.090 0.000 0.750 242 E HN 0.227 nan 8.360 nan 0.000 0.452 243 V N 1.415 121.300 119.914 -0.048 0.000 2.287 243 V HA -0.300 3.820 4.120 0.001 0.000 0.248 243 V C 2.463 178.601 176.094 0.073 0.000 1.053 243 V CA 1.723 64.066 62.300 0.071 0.000 1.027 243 V CB -0.487 31.484 31.823 0.246 0.000 0.646 243 V HN 0.351 nan 8.190 nan 0.000 0.447 244 L N -0.058 121.214 121.223 0.080 0.000 2.017 244 L HA -0.176 4.165 4.340 0.001 0.000 0.208 244 L C 2.741 179.592 176.870 -0.031 0.000 1.073 244 L CA 1.741 56.621 54.840 0.068 0.000 0.745 244 L CB -0.866 41.231 42.059 0.064 0.000 0.894 244 L HN 0.361 nan 8.230 nan 0.000 0.432 245 A N -0.262 122.439 122.820 -0.198 0.000 1.902 245 A HA -0.225 4.095 4.320 0.001 0.000 0.217 245 A C 1.904 179.430 177.584 -0.096 0.000 1.181 245 A CA 1.936 53.847 52.037 -0.209 0.000 0.623 245 A CB -0.548 18.111 19.000 -0.567 0.000 0.818 245 A HN 0.354 nan 8.150 nan 0.000 0.443 246 D N -0.213 120.127 120.400 -0.099 0.000 2.218 246 D HA -0.077 4.564 4.640 0.001 0.000 0.204 246 D C 1.550 177.855 176.300 0.007 0.000 0.976 246 D CA 0.875 54.859 54.000 -0.027 0.000 0.853 246 D CB -0.161 40.629 40.800 -0.017 0.000 0.939 246 D HN 0.461 nan 8.370 nan 0.000 0.481 247 L N -0.989 120.246 121.223 0.020 0.000 2.592 247 L HA 0.200 4.540 4.340 0.001 0.000 0.227 247 L C 1.416 178.315 176.870 0.048 0.000 1.127 247 L CA 0.273 55.137 54.840 0.041 0.000 0.884 247 L CB 0.171 42.267 42.059 0.063 0.000 1.065 247 L HN 0.089 nan 8.230 nan 0.000 0.457 248 G N 0.617 109.443 108.800 0.042 0.000 2.143 248 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 248 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 248 G C 0.317 175.260 174.900 0.072 0.000 0.991 248 G CA 0.019 45.151 45.100 0.054 0.000 0.689 248 G HN 0.223 nan 8.290 nan 0.000 0.522 249 L N -1.267 120.008 121.223 0.086 0.000 2.468 249 L HA 0.419 4.760 4.340 0.001 0.000 0.253 249 L C 1.750 178.668 176.870 0.080 0.000 1.237 249 L CA 0.302 55.215 54.840 0.123 0.000 0.823 249 L CB 0.452 42.626 42.059 0.191 0.000 1.124 249 L HN 0.116 nan 8.230 nan 0.000 0.504 250 K N -1.352 119.099 120.400 0.085 0.000 2.464 250 K HA 0.218 4.539 4.320 0.001 0.000 0.206 250 K C -0.540 175.926 176.600 -0.223 0.000 1.186 250 K CA -0.111 56.155 56.287 -0.035 0.000 0.990 250 K CB 0.693 33.198 32.500 0.007 0.000 1.003 250 K HN 0.449 nan 8.250 nan 0.000 0.562 251 H N -0.535 118.494 119.070 -0.068 0.000 2.768 251 H HA 0.572 5.129 4.556 0.001 0.000 0.371 251 H C -1.417 173.818 175.328 -0.155 0.000 1.151 251 H CA -0.679 55.287 56.048 -0.137 0.000 1.165 251 H CB 2.125 31.860 29.762 -0.045 0.000 1.722 251 H HN 0.105 nan 8.280 nan 0.000 0.543 252 A N 3.257 126.045 122.820 -0.054 0.000 2.371 252 A HA 0.540 4.860 4.320 0.001 0.000 0.311 252 A C -0.845 176.688 177.584 -0.085 0.000 1.068 252 A CA -0.766 51.223 52.037 -0.081 0.000 0.744 252 A CB 1.071 20.037 19.000 -0.058 0.000 1.239 252 A HN 0.704 nan 8.150 nan 0.000 0.435 253 M N 3.197 122.741 119.600 -0.093 0.000 2.404 253 M HA 0.709 5.189 4.480 0.001 0.000 0.338 253 M C -1.837 174.425 176.300 -0.064 0.000 1.150 253 M CA -0.467 54.803 55.300 -0.049 0.000 1.016 253 M CB 1.429 34.027 32.600 -0.003 0.000 1.672 253 M HN 0.413 nan 8.290 nan 0.000 0.448 254 V N 3.323 123.190 119.914 -0.079 0.000 2.686 254 V HA 0.295 4.416 4.120 0.001 0.000 0.306 254 V C -1.198 174.825 176.094 -0.117 0.000 1.065 254 V CA -0.911 61.326 62.300 -0.104 0.000 0.894 254 V CB 2.193 33.941 31.823 -0.125 0.000 1.004 254 V HN 0.768 nan 8.190 nan 0.000 0.424 255 D N 3.167 123.505 120.400 -0.104 0.000 2.416 255 D HA 0.123 4.764 4.640 0.001 0.000 0.240 255 D C 1.280 177.487 176.300 -0.155 0.000 1.250 255 D CA 0.068 54.011 54.000 -0.095 0.000 0.967 255 D CB 1.434 42.190 40.800 -0.074 0.000 1.059 255 D HN 0.481 nan 8.370 nan 0.000 0.512 256 V N 0.705 120.457 119.914 -0.270 0.000 2.427 256 V HA -0.210 3.910 4.120 0.001 0.000 0.248 256 V C 1.861 177.753 176.094 -0.336 0.000 1.051 256 V CA 0.965 63.020 62.300 -0.408 0.000 1.048 256 V CB -0.648 30.675 31.823 -0.833 0.000 0.666 256 V HN 0.283 nan 8.190 nan 0.000 0.456 257 V N 0.395 120.181 119.914 -0.214 0.000 2.379 257 V HA -0.136 3.984 4.120 0.001 0.000 0.245 257 V C 2.515 178.579 176.094 -0.051 0.000 1.044 257 V CA 2.378 64.645 62.300 -0.055 0.000 1.036 257 V CB -0.487 31.400 31.823 0.107 0.000 0.664 257 V HN 0.449 nan 8.190 nan 0.000 0.453 258 I N -0.071 120.473 120.570 -0.043 0.000 2.252 258 I HA -0.210 3.961 4.170 0.001 0.000 0.245 258 I C 2.559 178.644 176.117 -0.053 0.000 1.102 258 I CA 1.660 62.945 61.300 -0.026 0.000 1.385 258 I CB -0.564 37.424 38.000 -0.020 0.000 1.064 258 I HN 0.299 nan 8.210 nan 0.000 0.414 259 T N 0.326 114.828 114.554 -0.087 0.000 2.684 259 T HA 0.008 4.358 4.350 0.001 0.000 0.267 259 T C 0.945 175.595 174.700 -0.083 0.000 1.036 259 T CA 1.287 63.340 62.100 -0.079 0.000 1.148 259 T CB -0.558 68.253 68.868 -0.096 0.000 0.863 259 T HN 0.677 nan 8.240 nan 0.000 0.436 260 G N -0.691 108.007 108.800 -0.171 0.000 2.707 260 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 260 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 260 G C 0.159 174.951 174.900 -0.180 0.000 1.315 260 G CA -0.259 44.709 45.100 -0.220 0.000 0.832 260 G HN 0.380 nan 8.290 nan 0.000 0.573 261 W N 0.543 121.904 121.300 0.102 0.000 2.402 261 W HA 0.177 4.837 4.660 0.001 0.000 0.286 261 W C 2.574 179.144 176.519 0.086 0.000 1.221 261 W CA 1.187 58.593 57.345 0.101 0.000 1.257 261 W CB -0.195 29.305 29.460 0.068 0.000 1.120 261 W HN 0.943 nan 8.180 nan 0.000 0.551 262 G N 0.369 109.319 108.800 0.249 0.000 2.432 262 G HA2 -0.119 3.842 3.960 0.001 0.000 0.219 262 G HA3 -0.119 3.842 3.960 0.001 0.000 0.219 262 G C 1.521 176.500 174.900 0.131 0.000 1.135 262 G CA 1.277 46.474 45.100 0.162 0.000 0.767 262 G HN 0.316 nan 8.290 nan 0.000 0.550 263 A N -0.947 121.947 122.820 0.124 0.000 2.382 263 A HA 0.519 4.840 4.320 0.001 0.000 0.228 263 A C 1.912 179.600 177.584 0.173 0.000 1.217 263 A CA 0.081 52.199 52.037 0.134 0.000 0.923 263 A CB 0.057 19.115 19.000 0.098 0.000 0.979 263 A HN 0.237 nan 8.150 nan 0.000 0.515 264 L N 0.339 121.651 121.223 0.149 0.000 2.017 264 L HA -0.027 4.313 4.340 0.001 0.000 0.208 264 L C 2.347 179.310 176.870 0.154 0.000 1.073 264 L CA 2.010 56.925 54.840 0.126 0.000 0.745 264 L CB -0.580 41.559 42.059 0.134 0.000 0.894 264 L HN 0.473 nan 8.230 nan 0.000 0.432 265 R N -1.998 118.622 120.500 0.200 0.000 2.096 265 R HA -0.247 4.094 4.340 0.001 0.000 0.235 265 R C 2.383 178.772 176.300 0.147 0.000 1.127 265 R CA 1.778 57.985 56.100 0.178 0.000 0.968 265 R CB -0.485 29.923 30.300 0.180 0.000 0.861 265 R HN 0.460 nan 8.270 nan 0.000 0.440 266 Y N 0.955 121.285 120.300 0.049 0.000 2.163 266 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 266 Y C 1.977 177.887 175.900 0.016 0.000 1.136 266 Y CA 1.360 59.474 58.100 0.024 0.000 1.147 266 Y CB -0.166 38.306 38.460 0.020 0.000 0.987 266 Y HN -0.022 nan 8.280 nan 0.000 0.509 267 I N 0.908 121.463 120.570 -0.023 0.000 2.286 267 I HA -0.277 3.893 4.170 0.001 0.000 0.248 267 I C 2.622 178.666 176.117 -0.121 0.000 1.115 267 I CA 1.480 62.712 61.300 -0.114 0.000 1.392 267 I CB -1.266 36.733 38.000 -0.002 0.000 1.065 267 I HN 0.319 nan 8.210 nan 0.000 0.418 268 R N 1.225 121.696 120.500 -0.049 0.000 2.075 268 R HA -0.173 4.167 4.340 0.001 0.000 0.232 268 R C 1.596 177.864 176.300 -0.053 0.000 1.126 268 R CA 1.681 57.767 56.100 -0.023 0.000 0.963 268 R CB -0.325 29.998 30.300 0.037 0.000 0.858 268 R HN 0.309 nan 8.270 nan 0.000 0.435 269 D N 0.904 121.251 120.400 -0.089 0.000 2.144 269 D HA -0.154 4.486 4.640 0.001 0.000 0.200 269 D C 1.887 178.063 176.300 -0.206 0.000 0.978 269 D CA 0.648 54.578 54.000 -0.116 0.000 0.833 269 D CB -0.190 40.556 40.800 -0.089 0.000 0.961 269 D HN 0.145 nan 8.370 nan 0.000 0.470 270 L N 1.086 122.111 121.223 -0.330 0.000 2.027 270 L HA -0.037 4.304 4.340 0.001 0.000 0.206 270 L C 2.188 178.934 176.870 -0.206 0.000 1.074 270 L CA 1.578 56.188 54.840 -0.383 0.000 0.745 270 L CB -0.961 40.817 42.059 -0.468 0.000 0.898 270 L HN -0.036 nan 8.230 nan 0.000 0.433 271 A N -0.661 122.123 122.820 -0.061 0.000 1.902 271 A HA -0.135 4.186 4.320 0.001 0.000 0.217 271 A C 2.449 180.077 177.584 0.072 0.000 1.181 271 A CA 1.925 54.001 52.037 0.065 0.000 0.623 271 A CB -1.165 17.849 19.000 0.023 0.000 0.818 271 A HN 0.538 nan 8.150 nan 0.000 0.443 272 A N 0.041 122.873 122.820 0.020 0.000 1.908 272 A HA -0.218 4.103 4.320 0.001 0.000 0.218 272 A C 1.770 179.355 177.584 0.002 0.000 1.181 272 A CA 1.994 54.055 52.037 0.040 0.000 0.627 272 A CB -0.662 18.339 19.000 0.003 0.000 0.818 272 A HN 0.459 nan 8.150 nan 0.000 0.445 273 D N -1.478 118.865 120.400 -0.094 0.000 2.178 273 D HA -0.124 4.517 4.640 0.001 0.000 0.201 273 D C 1.207 177.458 176.300 -0.083 0.000 0.980 273 D CA 1.153 55.066 54.000 -0.145 0.000 0.842 273 D CB -0.321 40.304 40.800 -0.292 0.000 0.948 273 D HN 0.572 nan 8.370 nan 0.000 0.472 274 Y N 0.011 120.313 120.300 0.003 0.000 2.529 274 Y HA 0.242 4.793 4.550 0.001 0.000 0.290 274 Y C 1.780 177.709 175.900 0.050 0.000 1.177 274 Y CA 0.268 58.379 58.100 0.018 0.000 1.305 274 Y CB -0.071 38.393 38.460 0.007 0.000 1.047 274 Y HN 0.007 nan 8.280 nan 0.000 0.522 275 G N 0.705 109.633 108.800 0.212 0.000 2.198 275 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 275 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 275 G C -0.221 174.860 174.900 0.302 0.000 1.042 275 G CA 0.093 45.346 45.100 0.254 0.000 0.791 275 G HN 0.279 nan 8.290 nan 0.000 0.502 276 L N 0.125 121.469 121.223 0.202 0.000 2.309 276 L HA 0.757 5.097 4.340 0.001 0.000 0.282 276 L C 0.880 177.653 176.870 -0.161 0.000 1.036 276 L CA -0.602 54.225 54.840 -0.021 0.000 0.806 276 L CB 1.784 43.843 42.059 -0.001 0.000 1.220 276 L HN 0.292 nan 8.230 nan 0.000 0.429 277 A N 4.365 126.754 122.820 -0.718 0.000 2.354 277 A HA 0.673 4.993 4.320 0.001 0.000 0.269 277 A C -0.360 176.983 177.584 -0.400 0.000 1.109 277 A CA -0.325 51.241 52.037 -0.786 0.000 0.800 277 A CB 0.179 18.318 19.000 -1.434 0.000 1.045 277 A HN 0.648 nan 8.150 nan 0.000 0.489 278 I N 2.563 123.016 120.570 -0.194 0.000 2.354 278 I HA 0.212 4.383 4.170 0.001 0.000 0.292 278 I C 0.245 176.278 176.117 -0.139 0.000 0.989 278 I CA -0.206 61.018 61.300 -0.127 0.000 1.188 278 I CB 1.170 39.114 38.000 -0.093 0.000 1.342 278 I HN 0.706 nan 8.210 nan 0.000 0.457 279 H N 5.546 124.448 119.070 -0.279 0.000 2.594 279 H HA 0.411 4.967 4.556 0.001 0.000 0.304 279 H C -0.313 174.874 175.328 -0.235 0.000 1.068 279 H CA -0.459 55.359 56.048 -0.382 0.000 1.308 279 H CB 1.550 30.864 29.762 -0.746 0.000 1.409 279 H HN 0.794 nan 8.280 nan 0.000 0.460 280 G N 4.738 113.173 108.800 -0.608 0.000 2.329 280 G HA2 0.099 4.060 3.960 0.001 0.000 0.309 280 G HA3 0.099 4.060 3.960 0.001 0.000 0.309 280 G C -0.721 173.911 174.900 -0.445 0.000 1.110 280 G CA -0.391 44.433 45.100 -0.459 0.000 0.923 280 G HN 0.734 nan 8.290 nan 0.000 0.430 281 H N 2.408 121.242 119.070 -0.393 0.000 2.473 281 H HA 0.243 4.799 4.556 0.001 0.000 0.327 281 H C 0.823 175.928 175.328 -0.373 0.000 1.105 281 H CA -0.515 55.270 56.048 -0.438 0.000 1.280 281 H CB 1.445 31.021 29.762 -0.311 0.000 1.450 281 H HN 0.655 nan 8.280 nan 0.000 0.492 282 R N 2.978 123.115 120.500 -0.604 0.000 2.515 282 R HA 0.411 4.752 4.340 0.001 0.000 0.294 282 R C 0.207 176.483 176.300 -0.040 0.000 1.021 282 R CA -0.406 55.511 56.100 -0.305 0.000 1.081 282 R CB 0.164 30.224 30.300 -0.399 0.000 1.263 282 R HN 0.355 nan 8.270 nan 0.000 0.557 283 A N 1.616 124.507 122.820 0.118 0.000 2.598 283 A HA 0.072 4.392 4.320 0.001 0.000 0.239 283 A C 0.945 178.576 177.584 0.078 0.000 1.032 283 A CA 1.072 53.212 52.037 0.172 0.000 0.760 283 A CB -0.169 18.952 19.000 0.203 0.000 0.946 283 A HN 0.850 nan 8.150 nan 0.000 0.512 284 M N 0.331 119.940 119.600 0.015 0.000 2.999 284 M HA -0.305 4.175 4.480 0.001 0.000 0.208 284 M C 1.098 177.271 176.300 -0.213 0.000 0.591 284 M CA 1.979 57.252 55.300 -0.044 0.000 0.795 284 M CB -2.046 30.581 32.600 0.045 0.000 2.839 284 M HN 1.277 nan 8.290 nan 0.000 0.292 285 H N -0.252 118.642 119.070 -0.292 0.000 2.353 285 H HA 0.134 4.691 4.556 0.001 0.000 0.298 285 H C 1.731 176.573 175.328 -0.810 0.000 1.103 285 H CA 2.261 57.892 56.048 -0.695 0.000 1.293 285 H CB -0.744 28.776 29.762 -0.403 0.000 1.372 285 H HN 0.529 nan 8.280 nan 0.000 0.501 286 A N 1.298 123.306 122.820 -1.354 0.000 2.070 286 A HA 0.019 4.340 4.320 0.001 0.000 0.220 286 A C 2.623 179.940 177.584 -0.445 0.000 1.159 286 A CA 1.230 52.731 52.037 -0.894 0.000 0.656 286 A CB -1.199 17.368 19.000 -0.721 0.000 0.800 286 A HN 0.752 nan 8.150 nan 0.000 0.453 287 A N -0.674 121.927 122.820 -0.364 0.000 2.076 287 A HA 0.062 4.383 4.320 0.001 0.000 0.220 287 A C 1.574 179.163 177.584 0.009 0.000 1.160 287 A CA 1.623 53.593 52.037 -0.112 0.000 0.653 287 A CB -0.642 18.364 19.000 0.009 0.000 0.801 287 A HN 1.210 nan 8.150 nan 0.000 0.455 288 F N -3.442 116.481 119.950 -0.045 0.000 2.880 288 F HA 0.218 4.745 4.527 0.001 0.000 0.346 288 F C 1.454 177.241 175.800 -0.022 0.000 1.054 288 F CA 0.602 58.574 58.000 -0.047 0.000 1.151 288 F CB -0.415 38.532 39.000 -0.087 0.000 1.066 288 F HN 0.025 nan 8.300 nan 0.000 0.566 289 T N -2.647 111.783 114.554 -0.206 0.000 3.060 289 T HA 0.218 4.569 4.350 0.001 0.000 0.249 289 T C 1.714 176.417 174.700 0.005 0.000 1.079 289 T CA 0.348 62.441 62.100 -0.012 0.000 1.013 289 T CB -0.039 68.854 68.868 0.042 0.000 0.975 289 T HN 0.369 nan 8.240 nan 0.000 0.518 290 R N 1.466 121.942 120.500 -0.040 0.000 2.057 290 R HA 0.135 4.476 4.340 0.001 0.000 0.224 290 R C 0.745 177.059 176.300 0.024 0.000 1.136 290 R CA 0.360 56.449 56.100 -0.017 0.000 0.968 290 R CB -0.231 30.038 30.300 -0.052 0.000 0.863 290 R HN 0.257 nan 8.270 nan 0.000 0.433 291 N N 2.098 120.834 118.700 0.059 0.000 2.429 291 N HA -0.027 4.714 4.740 0.001 0.000 0.271 291 N C -1.923 173.636 175.510 0.081 0.000 1.272 291 N CA -1.212 51.902 53.050 0.107 0.000 0.921 291 N CB 1.388 39.983 38.487 0.180 0.000 1.128 291 N HN 0.147 nan 8.380 nan 0.000 0.481 292 P HA -0.074 nan 4.420 nan 0.000 0.239 292 P C -0.004 177.149 177.300 -0.246 0.000 1.184 292 P CA 1.039 64.029 63.100 -0.185 0.000 0.760 292 P CB 0.033 31.530 31.700 -0.339 0.000 0.884 293 Y N -2.160 118.233 120.300 0.156 0.000 2.445 293 Y HA 0.270 4.821 4.550 0.001 0.000 0.247 293 Y C 1.039 177.114 175.900 0.292 0.000 1.129 293 Y CA -0.129 58.091 58.100 0.200 0.000 1.251 293 Y CB 0.326 38.887 38.460 0.168 0.000 1.176 293 Y HN 0.046 nan 8.280 nan 0.000 0.522 294 H N -0.777 118.448 119.070 0.258 0.000 3.137 294 H HA 0.495 5.052 4.556 0.001 0.000 0.336 294 H C -0.039 175.382 175.328 0.155 0.000 1.055 294 H CA 0.354 56.542 56.048 0.235 0.000 1.349 294 H CB 1.490 31.375 29.762 0.205 0.000 1.939 294 H HN 0.340 nan 8.280 nan 0.000 0.487 295 G N 3.582 112.194 108.800 -0.313 0.000 2.255 295 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 295 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 295 G C -1.543 173.304 174.900 -0.088 0.000 1.307 295 G CA -0.301 44.596 45.100 -0.338 0.000 1.162 295 G HN 0.537 nan 8.290 nan 0.000 0.494 296 I N 1.144 121.777 120.570 0.105 0.000 2.498 296 I HA 0.519 4.689 4.170 0.001 0.000 0.290 296 I C 0.645 176.908 176.117 0.243 0.000 1.032 296 I CA -0.693 60.731 61.300 0.207 0.000 1.073 296 I CB 2.025 40.145 38.000 0.201 0.000 1.251 296 I HN 0.621 nan 8.210 nan 0.000 0.426 297 S N 4.577 120.388 115.700 0.185 0.000 2.572 297 S HA 0.074 4.544 4.470 0.001 0.000 0.279 297 S C 1.041 175.744 174.600 0.171 0.000 1.341 297 S CA -0.425 57.873 58.200 0.163 0.000 1.043 297 S CB 0.716 64.018 63.200 0.170 0.000 0.887 297 S HN 0.650 nan 8.310 nan 0.000 0.516 298 M N 5.169 124.847 119.600 0.129 0.000 2.267 298 M HA -0.006 4.475 4.480 0.001 0.000 0.263 298 M C 1.225 177.548 176.300 0.039 0.000 1.063 298 M CA 1.637 56.979 55.300 0.071 0.000 1.090 298 M CB -0.860 31.740 32.600 -0.000 0.000 1.392 298 M HN 0.845 nan 8.290 nan 0.000 0.422 299 F N -0.597 119.305 119.950 -0.081 0.000 2.126 299 F HA -0.204 4.324 4.527 0.001 0.000 0.299 299 F C 1.817 177.521 175.800 -0.160 0.000 1.096 299 F CA 1.846 59.742 58.000 -0.174 0.000 1.255 299 F CB -0.411 38.453 39.000 -0.226 0.000 0.997 299 F HN -0.011 nan 8.300 nan 0.000 0.479 300 V N 0.694 120.640 119.914 0.053 0.000 2.307 300 V HA -0.313 3.807 4.120 0.001 0.000 0.245 300 V C 2.482 178.470 176.094 -0.176 0.000 1.045 300 V CA 1.924 64.174 62.300 -0.083 0.000 1.024 300 V CB -0.786 31.027 31.823 -0.017 0.000 0.651 300 V HN 0.355 nan 8.190 nan 0.000 0.449 301 L N 0.174 121.358 121.223 -0.065 0.000 2.012 301 L HA -0.230 4.110 4.340 0.001 0.000 0.210 301 L C 2.823 179.591 176.870 -0.171 0.000 1.073 301 L CA 1.846 56.620 54.840 -0.110 0.000 0.748 301 L CB -1.043 41.093 42.059 0.127 0.000 0.891 301 L HN 0.392 nan 8.230 nan 0.000 0.431 302 A N 0.315 123.048 122.820 -0.146 0.000 1.873 302 A HA -0.302 4.019 4.320 0.001 0.000 0.218 302 A C 2.425 179.852 177.584 -0.261 0.000 1.193 302 A CA 2.335 54.263 52.037 -0.182 0.000 0.629 302 A CB -0.609 18.205 19.000 -0.310 0.000 0.826 302 A HN 0.375 nan 8.150 nan 0.000 0.447 303 K N -0.370 119.785 120.400 -0.409 0.000 2.032 303 K HA -0.126 4.194 4.320 0.001 0.000 0.209 303 K C 1.947 178.374 176.600 -0.288 0.000 1.048 303 K CA 1.686 57.761 56.287 -0.352 0.000 0.927 303 K CB -0.352 31.886 32.500 -0.438 0.000 0.712 303 K HN 0.499 nan 8.250 nan 0.000 0.441 304 L N -0.132 120.891 121.223 -0.334 0.000 2.056 304 L HA -0.182 4.159 4.340 0.001 0.000 0.207 304 L C 2.392 179.174 176.870 -0.146 0.000 1.078 304 L CA 1.063 55.713 54.840 -0.317 0.000 0.749 304 L CB -0.566 41.289 42.059 -0.340 0.000 0.901 304 L HN 0.198 nan 8.230 nan 0.000 0.433 305 Y N -0.090 120.218 120.300 0.014 0.000 2.242 305 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 305 Y C 2.803 178.658 175.900 -0.074 0.000 1.137 305 Y CA 0.961 59.057 58.100 -0.006 0.000 1.181 305 Y CB -0.613 37.811 38.460 -0.060 0.000 0.989 305 Y HN 0.097 nan 8.280 nan 0.000 0.527 306 R N 0.417 120.918 120.500 0.001 0.000 2.073 306 R HA -0.151 4.189 4.340 0.001 0.000 0.234 306 R C 2.026 178.285 176.300 -0.069 0.000 1.134 306 R CA 1.456 57.508 56.100 -0.079 0.000 0.952 306 R CB -0.532 29.645 30.300 -0.205 0.000 0.850 306 R HN 0.337 nan 8.270 nan 0.000 0.433 307 L N 0.485 121.619 121.223 -0.148 0.000 2.046 307 L HA -0.192 4.149 4.340 0.001 0.000 0.208 307 L C 2.494 179.320 176.870 -0.074 0.000 1.077 307 L CA 1.260 55.937 54.840 -0.272 0.000 0.747 307 L CB -0.337 41.191 42.059 -0.885 0.000 0.896 307 L HN 0.284 nan 8.230 nan 0.000 0.432 308 I N -0.522 120.063 120.570 0.024 0.000 2.286 308 I HA -0.175 3.995 4.170 0.001 0.000 0.248 308 I C 1.422 177.644 176.117 0.175 0.000 1.115 308 I CA 1.313 62.762 61.300 0.248 0.000 1.392 308 I CB -0.316 37.867 38.000 0.304 0.000 1.065 308 I HN 0.518 nan 8.210 nan 0.000 0.418 309 G N 0.815 109.677 108.800 0.104 0.000 2.157 309 G HA2 -0.121 3.839 3.960 0.001 0.000 0.118 309 G HA3 -0.121 3.839 3.960 0.001 0.000 0.118 309 G C 0.027 174.950 174.900 0.038 0.000 1.032 309 G CA -0.769 44.372 45.100 0.068 0.000 0.697 309 G HN 0.051 nan 8.290 nan 0.000 0.495 310 I N 1.760 122.343 120.570 0.021 0.000 2.587 310 I HA 0.121 4.291 4.170 0.001 0.000 0.284 310 I C 1.095 177.183 176.117 -0.048 0.000 1.134 310 I CA -0.116 61.157 61.300 -0.046 0.000 1.410 310 I CB 0.463 38.401 38.000 -0.103 0.000 1.392 310 I HN 0.150 nan 8.210 nan 0.000 0.545 311 D N 4.982 125.355 120.400 -0.045 0.000 2.234 311 D HA -0.052 4.588 4.640 0.001 0.000 0.205 311 D C 0.314 176.616 176.300 0.004 0.000 0.962 311 D CA 1.108 55.107 54.000 -0.000 0.000 0.855 311 D CB 0.570 41.383 40.800 0.022 0.000 0.951 311 D HN 0.624 nan 8.370 nan 0.000 0.500 312 Q N 0.025 119.774 119.800 -0.085 0.000 2.345 312 Q HA 0.605 4.945 4.340 0.001 0.000 0.275 312 Q C -1.471 174.353 176.000 -0.293 0.000 1.063 312 Q CA -0.664 55.076 55.803 -0.105 0.000 0.819 312 Q CB 3.148 31.834 28.738 -0.086 0.000 1.356 312 Q HN -0.077 nan 8.270 nan 0.000 0.418 313 L N 1.067 122.153 121.223 -0.229 0.000 2.493 313 L HA 0.370 4.710 4.340 0.001 0.000 0.265 313 L C -1.230 175.540 176.870 -0.167 0.000 0.954 313 L CA -0.216 54.478 54.840 -0.243 0.000 0.844 313 L CB 1.817 43.773 42.059 -0.173 0.000 1.302 313 L HN 0.691 nan 8.230 nan 0.000 0.405 314 H N 4.007 122.881 119.070 -0.327 0.000 2.964 314 H HA 0.228 4.784 4.556 0.001 0.000 0.328 314 H C 0.586 175.768 175.328 -0.244 0.000 1.030 314 H CA 0.771 56.666 56.048 -0.255 0.000 1.445 314 H CB 1.480 31.042 29.762 -0.334 0.000 1.449 314 H HN 0.626 nan 8.280 nan 0.000 0.581 315 V N 0.181 120.031 119.914 -0.107 0.000 3.451 315 V HA 0.462 4.583 4.120 0.001 0.000 0.288 315 V C 0.816 176.852 176.094 -0.096 0.000 1.502 315 V CA 0.431 62.658 62.300 -0.122 0.000 1.026 315 V CB 0.523 32.279 31.823 -0.111 0.000 0.840 315 V HN 1.051 nan 8.190 nan 0.000 0.437 316 G N 1.214 109.972 108.800 -0.070 0.000 2.462 316 G HA2 0.121 4.081 3.960 0.001 0.000 0.685 316 G HA3 0.121 4.081 3.960 0.001 0.000 0.685 316 G C 0.087 174.969 174.900 -0.029 0.000 1.295 316 G CA 0.293 45.373 45.100 -0.033 0.000 0.941 316 G HN 1.277 nan 8.290 nan 0.000 0.554 317 T N -2.593 111.953 114.554 -0.013 0.000 3.228 317 T HA 0.648 4.998 4.350 0.001 0.000 0.278 317 T C 1.452 176.145 174.700 -0.011 0.000 1.014 317 T CA 1.534 63.622 62.100 -0.019 0.000 0.904 317 T CB 0.308 69.165 68.868 -0.020 0.000 1.110 317 T HN 2.652 nan 8.240 nan 0.000 0.541 318 A N 0.158 122.976 122.820 -0.004 0.000 2.799 318 A HA 0.102 4.423 4.320 0.001 0.000 0.287 318 A C 1.894 179.489 177.584 0.019 0.000 1.484 318 A CA 1.272 53.315 52.037 0.010 0.000 0.813 318 A CB -2.115 16.887 19.000 0.003 0.000 1.009 318 A HN 2.202 nan 8.150 nan 0.000 0.545 319 G N -3.065 105.746 108.800 0.019 0.000 2.258 319 G HA2 0.101 4.061 3.960 0.001 0.000 0.233 319 G HA3 0.101 4.061 3.960 0.001 0.000 0.233 319 G C 1.458 176.365 174.900 0.013 0.000 1.006 319 G CA 1.168 46.282 45.100 0.023 0.000 0.620 319 G HN 2.209 nan 8.290 nan 0.000 0.511 320 A N 0.523 123.342 122.820 -0.002 0.000 2.014 320 A HA 0.582 4.902 4.320 0.001 0.000 0.218 320 A C 1.813 179.384 177.584 -0.022 0.000 1.163 320 A CA 2.228 54.254 52.037 -0.018 0.000 0.652 320 A CB -0.386 18.586 19.000 -0.046 0.000 0.808 320 A HN 1.786 nan 8.150 nan 0.000 0.449 321 G N -0.902 107.890 108.800 -0.014 0.000 2.671 321 G HA2 0.410 4.371 3.960 0.001 0.000 0.275 321 G HA3 0.410 4.371 3.960 0.001 0.000 0.275 321 G C 0.627 175.534 174.900 0.013 0.000 1.368 321 G CA 0.130 45.224 45.100 -0.010 0.000 1.044 321 G HN 0.311 nan 8.290 nan 0.000 0.543 322 K N -1.236 119.175 120.400 0.018 0.000 2.426 322 K HA 0.219 4.540 4.320 0.001 0.000 0.193 322 K C 0.152 176.771 176.600 0.030 0.000 1.028 322 K CA 0.222 56.526 56.287 0.027 0.000 1.047 322 K CB -0.140 32.377 32.500 0.028 0.000 0.821 322 K HN 0.230 nan 8.250 nan 0.000 0.513 323 L N 1.831 123.073 121.223 0.033 0.000 2.334 323 L HA 0.310 4.651 4.340 0.001 0.000 0.273 323 L C 0.269 177.161 176.870 0.036 0.000 1.013 323 L CA -1.145 53.718 54.840 0.037 0.000 0.816 323 L CB 1.641 43.732 42.059 0.054 0.000 1.278 323 L HN 0.097 nan 8.230 nan 0.000 0.431 324 E N 1.502 121.721 120.200 0.031 0.000 2.418 324 E HA 0.385 4.735 4.350 0.001 0.000 0.261 324 E C -0.315 176.311 176.600 0.043 0.000 1.070 324 E CA 0.376 56.795 56.400 0.031 0.000 0.931 324 E CB 1.270 30.982 29.700 0.020 0.000 0.954 324 E HN 0.762 nan 8.360 nan 0.000 0.439 325 G N 1.844 110.668 108.800 0.040 0.000 2.088 325 G HA2 0.295 4.256 3.960 0.001 0.000 0.222 325 G HA3 0.295 4.256 3.960 0.001 0.000 0.222 325 G C -0.272 174.654 174.900 0.045 0.000 1.690 325 G CA -0.380 44.745 45.100 0.043 0.000 0.923 325 G HN 0.594 nan 8.290 nan 0.000 0.730 326 G N 0.851 109.686 108.800 0.058 0.000 2.432 326 G HA2 0.452 4.413 3.960 0.001 0.000 0.257 326 G HA3 0.452 4.413 3.960 0.001 0.000 0.257 326 G C 1.022 175.981 174.900 0.099 0.000 1.238 326 G CA 0.219 45.368 45.100 0.082 0.000 0.838 326 G HN 0.872 nan 8.290 nan 0.000 0.547 327 K N 1.071 121.535 120.400 0.105 0.000 2.034 327 K HA -0.215 4.105 4.320 0.001 0.000 0.214 327 K C 1.930 178.615 176.600 0.143 0.000 1.051 327 K CA 1.945 58.294 56.287 0.103 0.000 0.931 327 K CB -0.226 32.337 32.500 0.105 0.000 0.715 327 K HN 0.663 nan 8.250 nan 0.000 0.446 328 W N 2.228 123.542 121.300 0.024 0.000 2.381 328 W HA -0.173 4.487 4.660 0.001 0.000 0.301 328 W C 1.591 178.141 176.519 0.051 0.000 1.205 328 W CA 1.702 59.071 57.345 0.041 0.000 1.285 328 W CB -0.176 29.311 29.460 0.044 0.000 1.133 328 W HN 0.203 nan 8.180 nan 0.000 0.521 329 D N 0.019 120.513 120.400 0.157 0.000 2.104 329 D HA -0.214 4.426 4.640 0.001 0.000 0.194 329 D C 2.310 178.536 176.300 -0.124 0.000 0.994 329 D CA 2.244 56.222 54.000 -0.036 0.000 0.830 329 D CB -0.814 40.032 40.800 0.077 0.000 0.959 329 D HN 0.124 nan 8.370 nan 0.000 0.452 330 V N 1.090 120.971 119.914 -0.055 0.000 2.427 330 V HA -0.195 3.926 4.120 0.001 0.000 0.248 330 V C 2.497 178.533 176.094 -0.097 0.000 1.051 330 V CA 0.931 63.194 62.300 -0.062 0.000 1.048 330 V CB -0.322 31.484 31.823 -0.029 0.000 0.666 330 V HN 0.188 nan 8.190 nan 0.000 0.456 331 I N -0.289 120.207 120.570 -0.124 0.000 2.208 331 I HA -0.262 3.909 4.170 0.001 0.000 0.245 331 I C 2.705 178.718 176.117 -0.172 0.000 1.097 331 I CA 1.242 62.459 61.300 -0.137 0.000 1.363 331 I CB -0.393 37.525 38.000 -0.137 0.000 1.051 331 I HN 0.309 nan 8.210 nan 0.000 0.413 332 Q N 0.579 120.193 119.800 -0.311 0.000 2.084 332 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 332 Q C 1.976 177.961 176.000 -0.025 0.000 0.978 332 Q CA 1.389 57.067 55.803 -0.207 0.000 0.844 332 Q CB -0.823 27.592 28.738 -0.537 0.000 0.898 332 Q HN 0.523 nan 8.270 nan 0.000 0.426 333 N N 1.056 119.715 118.700 -0.067 0.000 2.036 333 N HA -0.152 4.588 4.740 0.001 0.000 0.195 333 N C 1.672 177.069 175.510 -0.188 0.000 1.037 333 N CA 1.758 54.721 53.050 -0.144 0.000 0.855 333 N CB -0.523 37.896 38.487 -0.114 0.000 1.033 333 N HN 0.311 nan 8.380 nan 0.000 0.423 334 A N 1.368 124.112 122.820 -0.127 0.000 1.933 334 A HA -0.112 4.209 4.320 0.001 0.000 0.218 334 A C 2.276 179.794 177.584 -0.111 0.000 1.175 334 A CA 1.202 53.173 52.037 -0.109 0.000 0.628 334 A CB -0.395 18.564 19.000 -0.069 0.000 0.814 334 A HN 0.234 nan 8.150 nan 0.000 0.444 335 R N -1.276 119.185 120.500 -0.065 0.000 2.073 335 R HA -0.095 4.246 4.340 0.001 0.000 0.234 335 R C 1.991 178.253 176.300 -0.064 0.000 1.134 335 R CA 1.513 57.627 56.100 0.023 0.000 0.952 335 R CB -0.517 29.917 30.300 0.225 0.000 0.850 335 R HN 0.501 nan 8.270 nan 0.000 0.433 336 I N 1.104 121.504 120.570 -0.283 0.000 2.454 336 I HA -0.199 3.971 4.170 0.001 0.000 0.254 336 I C 1.820 177.628 176.117 -0.515 0.000 1.156 336 I CA 1.264 62.247 61.300 -0.528 0.000 1.433 336 I CB -0.001 37.316 38.000 -1.138 0.000 1.082 336 I HN 0.135 nan 8.210 nan 0.000 0.432 337 L N -0.728 120.254 121.223 -0.402 0.000 2.217 337 L HA -0.088 4.253 4.340 0.001 0.000 0.211 337 L C 2.431 179.083 176.870 -0.363 0.000 1.107 337 L CA 0.979 55.598 54.840 -0.368 0.000 0.783 337 L CB -0.352 41.561 42.059 -0.244 0.000 0.919 337 L HN 0.144 nan 8.230 nan 0.000 0.442 338 R N -0.780 119.550 120.500 -0.285 0.000 2.195 338 R HA 0.125 4.466 4.340 0.001 0.000 0.197 338 R C 0.219 176.394 176.300 -0.210 0.000 0.990 338 R CA -0.006 55.955 56.100 -0.232 0.000 1.048 338 R CB 0.411 30.616 30.300 -0.158 0.000 0.997 338 R HN 0.304 nan 8.270 nan 0.000 0.502 339 E N 0.658 120.759 120.200 -0.164 0.000 2.301 339 E HA 0.028 4.378 4.350 0.001 0.000 0.275 339 E C 0.528 177.111 176.600 -0.029 0.000 1.030 339 E CA -0.109 56.270 56.400 -0.036 0.000 0.852 339 E CB 1.524 31.293 29.700 0.116 0.000 1.060 339 E HN 0.076 nan 8.360 nan 0.000 0.401 340 S N 1.712 117.444 115.700 0.053 0.000 2.470 340 S HA -0.107 4.364 4.470 0.001 0.000 0.225 340 S C 0.555 175.305 174.600 0.250 0.000 1.006 340 S CA 0.471 58.741 58.200 0.117 0.000 0.934 340 S CB -0.016 63.217 63.200 0.055 0.000 0.778 340 S HN 0.664 nan 8.310 nan 0.000 0.517 341 H N -0.292 118.860 119.070 0.136 0.000 3.036 341 H HA 0.365 4.921 4.556 0.001 0.000 0.295 341 H C -1.721 173.713 175.328 0.177 0.000 1.124 341 H CA -1.124 55.000 56.048 0.127 0.000 1.507 341 H CB 0.550 30.325 29.762 0.022 0.000 1.591 341 H HN 0.363 nan 8.280 nan 0.000 0.510 342 Y N 5.012 125.554 120.300 0.404 0.000 2.359 342 Y HA 0.283 4.833 4.550 0.001 0.000 0.334 342 Y C -0.904 175.158 175.900 0.269 0.000 1.058 342 Y CA -0.266 58.006 58.100 0.287 0.000 1.244 342 Y CB 0.508 39.161 38.460 0.322 0.000 1.187 342 Y HN 0.455 nan 8.280 nan 0.000 0.510 343 K N 8.884 128.995 120.400 -0.481 0.000 2.413 343 K HA 0.359 4.679 4.320 0.001 0.000 0.257 343 K C -2.704 173.526 176.600 -0.616 0.000 0.946 343 K CA -2.041 54.013 56.287 -0.388 0.000 0.823 343 K CB 1.494 33.853 32.500 -0.235 0.000 1.109 343 K HN 0.478 nan 8.250 nan 0.000 0.427 344 P HA 0.000 nan 4.420 nan 0.000 0.272 344 P C -0.685 176.589 177.300 -0.043 0.000 1.223 344 P CA -0.230 62.785 63.100 -0.140 0.000 0.784 344 P CB 0.534 32.316 31.700 0.136 0.000 0.923 345 D N 0.943 121.386 120.400 0.072 0.000 2.449 345 D HA 0.024 4.664 4.640 0.001 0.000 0.236 345 D C 1.871 178.202 176.300 0.051 0.000 1.149 345 D CA 0.476 54.527 54.000 0.086 0.000 0.878 345 D CB 0.190 41.109 40.800 0.197 0.000 1.198 345 D HN 0.530 nan 8.370 nan 0.000 0.446 346 E N 2.371 122.580 120.200 0.015 0.000 2.136 346 E HA -0.278 4.073 4.350 0.001 0.000 0.202 346 E C 1.088 177.671 176.600 -0.028 0.000 1.019 346 E CA 1.883 58.277 56.400 -0.010 0.000 0.819 346 E CB -0.836 28.855 29.700 -0.015 0.000 0.739 346 E HN 0.642 nan 8.360 nan 0.000 0.458 347 N N 0.388 119.071 118.700 -0.028 0.000 2.295 347 N HA 0.036 4.777 4.740 0.001 0.000 0.221 347 N C -0.606 174.839 175.510 -0.109 0.000 1.129 347 N CA 0.297 53.298 53.050 -0.082 0.000 0.836 347 N CB 0.275 38.708 38.487 -0.090 0.000 1.040 347 N HN 0.292 nan 8.380 nan 0.000 0.494 348 D N 1.358 121.748 120.400 -0.017 0.000 2.336 348 D HA 0.031 4.672 4.640 0.001 0.000 0.249 348 D C 1.230 177.447 176.300 -0.139 0.000 1.213 348 D CA -0.434 53.598 54.000 0.053 0.000 0.870 348 D CB 1.530 42.528 40.800 0.330 0.000 1.076 348 D HN 0.055 nan 8.370 nan 0.000 0.483 349 V N 1.916 121.576 119.914 -0.424 0.000 3.649 349 V HA 0.182 4.302 4.120 0.001 0.000 0.275 349 V C 0.982 176.703 176.094 -0.620 0.000 1.281 349 V CA 0.302 62.235 62.300 -0.612 0.000 1.143 349 V CB -0.971 30.341 31.823 -0.852 0.000 0.892 349 V HN 0.286 nan 8.190 nan 0.000 0.441 350 F N 0.439 120.230 119.950 -0.263 0.000 2.559 350 F HA 0.433 4.960 4.527 0.001 0.000 0.286 350 F C 1.217 176.737 175.800 -0.467 0.000 1.108 350 F CA -0.202 57.531 58.000 -0.444 0.000 1.436 350 F CB -0.092 38.459 39.000 -0.749 0.000 1.130 350 F HN 0.291 nan 8.300 nan 0.000 0.584 351 H N -0.399 118.742 119.070 0.118 0.000 2.622 351 H HA 0.565 5.121 4.556 0.001 0.000 0.363 351 H C -1.040 174.376 175.328 0.148 0.000 1.151 351 H CA -1.080 54.984 56.048 0.026 0.000 1.184 351 H CB 1.976 31.630 29.762 -0.181 0.000 1.643 351 H HN -0.238 nan 8.280 nan 0.000 0.531 352 L N 1.201 122.627 121.223 0.340 0.000 2.334 352 L HA 0.225 4.565 4.340 0.001 0.000 0.270 352 L C 0.435 177.536 176.870 0.384 0.000 1.018 352 L CA -0.513 54.489 54.840 0.270 0.000 0.811 352 L CB 1.460 43.638 42.059 0.198 0.000 1.271 352 L HN 0.695 nan 8.230 nan 0.000 0.443 353 E N 1.361 121.718 120.200 0.261 0.000 2.414 353 E HA 0.117 4.467 4.350 0.001 0.000 0.263 353 E C -1.018 175.808 176.600 0.377 0.000 1.000 353 E CA 0.091 56.675 56.400 0.307 0.000 0.914 353 E CB 0.564 30.384 29.700 0.200 0.000 0.948 353 E HN 0.462 nan 8.360 nan 0.000 0.444 354 Q N 3.389 123.417 119.800 0.379 0.000 2.263 354 Q HA 0.265 4.605 4.340 0.001 0.000 0.262 354 Q C -1.792 174.146 176.000 -0.103 0.000 0.984 354 Q CA -0.596 55.293 55.803 0.144 0.000 0.813 354 Q CB 1.264 29.998 28.738 -0.007 0.000 1.299 354 Q HN 0.359 nan 8.270 nan 0.000 0.428 355 K N 3.150 123.358 120.400 -0.320 0.000 2.143 355 K HA 0.389 4.709 4.320 0.001 0.000 0.272 355 K C -0.405 175.879 176.600 -0.527 0.000 1.001 355 K CA -0.298 55.667 56.287 -0.537 0.000 0.915 355 K CB 0.798 32.781 32.500 -0.861 0.000 1.047 355 K HN 0.609 nan 8.250 nan 0.000 0.458 356 F N 0.883 120.680 119.950 -0.256 0.000 2.706 356 F HA 0.113 4.641 4.527 0.001 0.000 0.313 356 F C 0.132 175.966 175.800 0.057 0.000 1.096 356 F CA -0.326 57.645 58.000 -0.047 0.000 1.219 356 F CB -0.043 38.925 39.000 -0.053 0.000 1.051 356 F HN 0.650 nan 8.300 nan 0.000 0.568 357 Y N -0.919 119.440 120.300 0.099 0.000 2.796 357 Y HA -0.513 4.037 4.550 0.001 0.000 0.472 357 Y C 2.293 178.236 175.900 0.072 0.000 1.126 357 Y CA 1.373 59.507 58.100 0.057 0.000 2.780 357 Y CB -1.947 36.525 38.460 0.020 0.000 1.152 357 Y HN -0.117 nan 8.280 nan 0.000 0.616 358 S N -0.078 115.774 115.700 0.255 0.000 2.470 358 S HA 0.096 4.567 4.470 0.001 0.000 0.225 358 S C 0.401 175.067 174.600 0.110 0.000 1.006 358 S CA 0.261 58.544 58.200 0.139 0.000 0.934 358 S CB -0.283 62.979 63.200 0.103 0.000 0.778 358 S HN 0.239 nan 8.310 nan 0.000 0.517 359 I N 3.795 124.459 120.570 0.157 0.000 2.845 359 I HA -0.013 4.158 4.170 0.001 0.000 0.290 359 I C 0.733 176.861 176.117 0.018 0.000 1.202 359 I CA 0.399 61.767 61.300 0.113 0.000 1.406 359 I CB -0.571 37.554 38.000 0.207 0.000 1.383 359 I HN 0.136 nan 8.210 nan 0.000 0.549 360 K N 4.514 124.905 120.400 -0.016 0.000 2.336 360 K HA 0.317 4.637 4.320 0.001 0.000 0.262 360 K C 0.362 176.881 176.600 -0.135 0.000 0.992 360 K CA -0.421 55.829 56.287 -0.062 0.000 0.927 360 K CB 0.555 33.029 32.500 -0.044 0.000 0.956 360 K HN 0.735 nan 8.250 nan 0.000 0.495 361 A N 1.192 123.914 122.820 -0.162 0.000 2.462 361 A HA 0.411 4.732 4.320 0.001 0.000 0.243 361 A C -0.170 177.296 177.584 -0.197 0.000 1.076 361 A CA -0.147 51.755 52.037 -0.224 0.000 0.773 361 A CB 0.311 19.174 19.000 -0.229 0.000 1.010 361 A HN 0.718 nan 8.150 nan 0.000 0.493 362 A N 1.367 124.065 122.820 -0.204 0.000 2.320 362 A HA 0.684 5.004 4.320 0.001 0.000 0.334 362 A C -0.686 176.833 177.584 -0.109 0.000 1.147 362 A CA -0.489 51.471 52.037 -0.129 0.000 0.820 362 A CB 0.355 19.287 19.000 -0.114 0.000 1.218 362 A HN 0.710 nan 8.150 nan 0.000 0.482 363 F N 2.461 122.354 119.950 -0.094 0.000 2.438 363 F HA 0.356 4.884 4.527 0.001 0.000 0.360 363 F C -1.968 173.766 175.800 -0.110 0.000 1.118 363 F CA -2.064 55.887 58.000 -0.081 0.000 1.164 363 F CB 0.881 39.851 39.000 -0.049 0.000 1.131 363 F HN 0.252 nan 8.300 nan 0.000 0.527 364 P HA 0.130 nan 4.420 nan 0.000 0.271 364 P C -0.722 176.579 177.300 0.001 0.000 1.216 364 P CA -0.065 63.047 63.100 0.019 0.000 0.776 364 P CB 0.688 32.383 31.700 -0.009 0.000 0.881 365 T N 2.102 116.585 114.554 -0.117 0.000 2.792 365 T HA 0.407 4.757 4.350 0.001 0.000 0.280 365 T C -0.292 174.261 174.700 -0.245 0.000 0.990 365 T CA -0.364 61.609 62.100 -0.211 0.000 0.960 365 T CB 0.595 69.233 68.868 -0.384 0.000 0.939 365 T HN 0.104 nan 8.240 nan 0.000 0.439 366 S N 2.330 117.935 115.700 -0.158 0.000 2.437 366 S HA 0.769 5.240 4.470 0.001 0.000 0.305 366 S C -0.425 174.125 174.600 -0.084 0.000 1.109 366 S CA -0.659 57.476 58.200 -0.107 0.000 1.099 366 S CB 1.338 64.503 63.200 -0.059 0.000 1.004 366 S HN 0.703 nan 8.310 nan 0.000 0.475 367 S N 2.132 117.809 115.700 -0.039 0.000 2.535 367 S HA 0.758 5.229 4.470 0.001 0.000 0.272 367 S C -0.748 173.891 174.600 0.066 0.000 1.149 367 S CA 0.147 58.368 58.200 0.035 0.000 0.888 367 S CB 1.230 64.497 63.200 0.111 0.000 1.110 367 S HN 1.598 nan 8.310 nan 0.000 0.463 368 G N 1.577 110.410 108.800 0.055 0.000 3.071 368 G HA2 0.458 4.418 3.960 0.001 0.000 0.620 368 G HA3 0.458 4.418 3.960 0.001 0.000 0.620 368 G C 0.885 175.790 174.900 0.009 0.000 1.204 368 G CA 0.414 45.545 45.100 0.050 0.000 1.200 368 G HN 2.197 nan 8.290 nan 0.000 0.530 369 G N -0.042 108.754 108.800 -0.006 0.000 2.168 369 G HA2 -0.173 3.788 3.960 0.001 0.000 0.257 369 G HA3 -0.173 3.788 3.960 0.001 0.000 0.257 369 G C 0.613 175.466 174.900 -0.078 0.000 0.997 369 G CA 0.712 45.793 45.100 -0.031 0.000 0.708 369 G HN 1.424 nan 8.290 nan 0.000 0.520 370 L N 0.420 121.579 121.223 -0.107 0.000 2.371 370 L HA 0.699 5.039 4.340 0.001 0.000 0.272 370 L C 0.886 177.608 176.870 -0.246 0.000 1.124 370 L CA -0.664 54.057 54.840 -0.199 0.000 0.816 370 L CB 0.882 42.858 42.059 -0.137 0.000 1.129 370 L HN 0.610 nan 8.230 nan 0.000 0.448 371 H N 0.381 119.284 119.070 -0.277 0.000 2.943 371 H HA 0.416 4.972 4.556 0.001 0.000 0.323 371 H C -2.586 172.643 175.328 -0.165 0.000 1.296 371 H CA -1.935 53.888 56.048 -0.374 0.000 1.155 371 H CB 0.414 29.706 29.762 -0.783 0.000 1.882 371 H HN 0.113 nan 8.280 nan 0.000 0.553 372 P HA -0.027 nan 4.420 nan 0.000 0.219 372 P C 1.315 178.656 177.300 0.068 0.000 1.146 372 P CA 2.262 65.395 63.100 0.055 0.000 0.808 372 P CB -0.094 31.694 31.700 0.146 0.000 0.779 373 G N -0.462 108.481 108.800 0.238 0.000 2.985 373 G HA2 -0.103 3.858 3.960 0.001 0.000 0.209 373 G HA3 -0.103 3.858 3.960 0.001 0.000 0.209 373 G C 0.775 175.738 174.900 0.104 0.000 1.165 373 G CA 0.129 45.350 45.100 0.202 0.000 0.776 373 G HN 0.345 nan 8.290 nan 0.000 0.541 374 N N 0.137 118.629 118.700 -0.346 0.000 2.240 374 N HA 0.042 4.783 4.740 0.001 0.000 0.240 374 N C 1.427 176.817 175.510 -0.200 0.000 1.277 374 N CA -0.217 52.680 53.050 -0.256 0.000 0.873 374 N CB -0.505 37.772 38.487 -0.351 0.000 1.222 374 N HN 0.419 nan 8.380 nan 0.000 0.507 375 I N -3.702 116.768 120.570 -0.167 0.000 3.030 375 I HA 0.077 4.247 4.170 0.001 0.000 0.270 375 I C 2.039 178.111 176.117 -0.076 0.000 1.211 375 I CA 0.288 61.515 61.300 -0.121 0.000 1.479 375 I CB -0.011 37.914 38.000 -0.125 0.000 1.105 375 I HN -0.015 nan 8.210 nan 0.000 0.447 376 Q N 2.264 122.030 119.800 -0.056 0.000 2.061 376 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 376 Q C -0.333 175.643 176.000 -0.041 0.000 0.984 376 Q CA 2.347 58.123 55.803 -0.045 0.000 0.846 376 Q CB -1.062 27.656 28.738 -0.034 0.000 0.902 376 Q HN 0.424 nan 8.270 nan 0.000 0.421 377 P HA -0.066 nan 4.420 nan 0.000 0.221 377 P C 1.549 178.834 177.300 -0.025 0.000 1.150 377 P CA 0.853 63.936 63.100 -0.029 0.000 0.800 377 P CB -0.065 31.620 31.700 -0.025 0.000 0.787 378 V N 0.436 120.328 119.914 -0.037 0.000 2.307 378 V HA -0.194 3.926 4.120 0.001 0.000 0.245 378 V C 2.636 178.715 176.094 -0.025 0.000 1.045 378 V CA 1.533 63.814 62.300 -0.033 0.000 1.024 378 V CB -1.031 30.765 31.823 -0.046 0.000 0.651 378 V HN -0.005 nan 8.190 nan 0.000 0.449 379 I N 0.516 121.068 120.570 -0.029 0.000 2.394 379 I HA -0.168 4.003 4.170 0.001 0.000 0.251 379 I C 2.898 179.005 176.117 -0.016 0.000 1.136 379 I CA 1.519 62.806 61.300 -0.021 0.000 1.425 379 I CB -0.616 37.366 38.000 -0.030 0.000 1.079 379 I HN 0.479 nan 8.210 nan 0.000 0.425 380 E N 1.213 121.402 120.200 -0.018 0.000 2.072 380 E HA -0.109 4.242 4.350 0.001 0.000 0.190 380 E C 2.320 178.918 176.600 -0.002 0.000 0.982 380 E CA 1.286 57.680 56.400 -0.011 0.000 0.803 380 E CB -0.736 28.957 29.700 -0.012 0.000 0.755 380 E HN 0.582 nan 8.360 nan 0.000 0.453 381 A N 0.041 122.860 122.820 -0.001 0.000 1.898 381 A HA 0.160 4.480 4.320 0.001 0.000 0.216 381 A C 2.326 179.909 177.584 -0.002 0.000 1.181 381 A CA 1.526 53.567 52.037 0.006 0.000 0.620 381 A CB -0.102 18.902 19.000 0.008 0.000 0.819 381 A HN 0.443 nan 8.150 nan 0.000 0.442 382 L N -2.022 119.197 121.223 -0.007 0.000 2.638 382 L HA 0.379 4.720 4.340 0.001 0.000 0.232 382 L C 1.239 178.109 176.870 -0.001 0.000 1.099 382 L CA 0.205 55.040 54.840 -0.009 0.000 0.883 382 L CB -0.459 41.593 42.059 -0.012 0.000 1.136 382 L HN 0.616 nan 8.230 nan 0.000 0.492 383 G N 1.117 109.917 108.800 0.001 0.000 2.725 383 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 383 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 383 G C 0.568 175.479 174.900 0.018 0.000 1.357 383 G CA 0.041 45.144 45.100 0.005 0.000 0.866 383 G HN 0.210 nan 8.290 nan 0.000 0.548 384 T N -3.154 111.416 114.554 0.026 0.000 3.054 384 T HA 0.194 4.544 4.350 0.001 0.000 0.259 384 T C 0.845 175.608 174.700 0.105 0.000 1.092 384 T CA 1.440 63.568 62.100 0.046 0.000 1.121 384 T CB 0.187 69.076 68.868 0.034 0.000 0.912 384 T HN 0.419 nan 8.240 nan 0.000 0.489 385 D N 2.788 123.249 120.400 0.102 0.000 2.600 385 D HA 0.350 4.991 4.640 0.001 0.000 0.226 385 D C 0.171 176.655 176.300 0.307 0.000 1.119 385 D CA -0.067 54.043 54.000 0.184 0.000 1.051 385 D CB -0.431 40.362 40.800 -0.011 0.000 1.106 385 D HN 0.731 nan 8.370 nan 0.000 0.491 386 I N -3.262 117.518 120.570 0.349 0.000 3.191 386 I HA 0.558 4.729 4.170 0.001 0.000 0.313 386 I C -0.918 175.195 176.117 -0.007 0.000 1.193 386 I CA -1.240 60.202 61.300 0.237 0.000 0.968 386 I CB 2.006 40.056 38.000 0.083 0.000 1.262 386 I HN -0.365 nan 8.210 nan 0.000 0.456 387 V N 3.537 123.368 119.914 -0.138 0.000 2.398 387 V HA 0.449 4.569 4.120 0.001 0.000 0.286 387 V C -0.025 176.056 176.094 -0.022 0.000 1.026 387 V CA -0.449 61.745 62.300 -0.176 0.000 0.868 387 V CB 1.415 33.089 31.823 -0.248 0.000 0.982 387 V HN 0.451 nan 8.190 nan 0.000 0.443 388 L N 4.704 125.963 121.223 0.059 0.000 2.289 388 L HA 0.557 4.898 4.340 0.001 0.000 0.285 388 L C -0.025 176.938 176.870 0.155 0.000 1.049 388 L CA -0.190 54.699 54.840 0.080 0.000 0.804 388 L CB 1.391 43.492 42.059 0.070 0.000 1.195 388 L HN 0.528 nan 8.230 nan 0.000 0.428 389 Q N 4.113 123.979 119.800 0.109 0.000 2.333 389 Q HA 0.490 4.830 4.340 0.001 0.000 0.268 389 Q C -1.760 174.292 176.000 0.088 0.000 1.007 389 Q CA -0.756 55.120 55.803 0.122 0.000 0.810 389 Q CB 1.963 30.804 28.738 0.171 0.000 1.264 389 Q HN 0.435 nan 8.270 nan 0.000 0.452 390 L N 3.510 124.792 121.223 0.098 0.000 2.377 390 L HA 0.508 4.848 4.340 0.001 0.000 0.270 390 L C 0.806 177.705 176.870 0.048 0.000 0.991 390 L CA -0.124 54.757 54.840 0.068 0.000 0.851 390 L CB 1.963 44.074 42.059 0.087 0.000 1.218 390 L HN 0.791 nan 8.230 nan 0.000 0.420 391 G N 1.591 110.408 108.800 0.028 0.000 2.695 391 G HA2 0.113 4.073 3.960 0.001 0.000 0.219 391 G HA3 0.113 4.073 3.960 0.001 0.000 0.219 391 G C 1.258 176.174 174.900 0.026 0.000 1.295 391 G CA 0.604 45.722 45.100 0.030 0.000 0.882 391 G HN 0.707 nan 8.290 nan 0.000 0.570 392 G N 0.624 109.434 108.800 0.015 0.000 2.450 392 G HA2 0.078 4.038 3.960 0.001 0.000 0.220 392 G HA3 0.078 4.038 3.960 0.001 0.000 0.220 392 G C 1.605 176.490 174.900 -0.025 0.000 1.130 392 G CA 1.363 46.479 45.100 0.026 0.000 0.760 392 G HN 0.707 nan 8.290 nan 0.000 0.557 393 G N -0.916 107.784 108.800 -0.167 0.000 2.848 393 G HA2 0.206 4.166 3.960 0.001 0.000 0.208 393 G HA3 0.206 4.166 3.960 0.001 0.000 0.208 393 G C 1.359 176.223 174.900 -0.060 0.000 1.152 393 G CA 1.373 46.233 45.100 -0.399 0.000 0.789 393 G HN 0.392 nan 8.290 nan 0.000 0.531 394 T N 0.136 114.742 114.554 0.087 0.000 3.114 394 T HA 0.105 4.455 4.350 0.001 0.000 0.240 394 T C 2.064 176.886 174.700 0.203 0.000 0.983 394 T CA -0.070 62.130 62.100 0.167 0.000 1.151 394 T CB -0.015 68.934 68.868 0.135 0.000 0.974 394 T HN 0.059 nan 8.240 nan 0.000 0.442 395 L N 1.404 122.713 121.223 0.144 0.000 2.376 395 L HA 0.248 4.588 4.340 0.001 0.000 0.219 395 L C 2.319 179.301 176.870 0.187 0.000 1.133 395 L CA 0.913 55.827 54.840 0.122 0.000 0.816 395 L CB -0.243 41.849 42.059 0.056 0.000 0.933 395 L HN 0.367 nan 8.230 nan 0.000 0.449 396 G N -2.809 106.179 108.800 0.314 0.000 3.042 396 G HA2 -0.107 3.854 3.960 0.001 0.000 0.212 396 G HA3 -0.107 3.854 3.960 0.001 0.000 0.212 396 G C 0.556 175.634 174.900 0.297 0.000 1.166 396 G CA -0.301 45.016 45.100 0.361 0.000 0.767 396 G HN 0.272 nan 8.290 nan 0.000 0.546 397 H N 1.577 120.805 119.070 0.263 0.000 3.034 397 H HA 0.050 4.606 4.556 0.001 0.000 0.324 397 H C -1.382 173.899 175.328 -0.078 0.000 1.015 397 H CA -1.076 55.006 56.048 0.057 0.000 1.429 397 H CB 1.768 31.604 29.762 0.123 0.000 1.429 397 H HN -0.026 nan 8.280 nan 0.000 0.585 398 P HA -0.115 nan 4.420 nan 0.000 0.218 398 P C 0.353 177.658 177.300 0.009 0.000 1.146 398 P CA 1.292 64.254 63.100 -0.231 0.000 0.813 398 P CB 0.370 31.840 31.700 -0.384 0.000 0.778 399 D N -1.345 119.234 120.400 0.299 0.000 2.368 399 D HA 0.303 4.944 4.640 0.001 0.000 0.218 399 D C 1.081 177.450 176.300 0.115 0.000 1.112 399 D CA 0.480 54.595 54.000 0.191 0.000 0.834 399 D CB 0.537 41.449 40.800 0.187 0.000 0.953 399 D HN 0.107 nan 8.370 nan 0.000 0.505 400 G N 1.449 110.335 108.800 0.143 0.000 2.555 400 G HA2 -0.165 3.795 3.960 0.001 0.000 0.686 400 G HA3 -0.165 3.795 3.960 0.001 0.000 0.686 400 G C -2.397 172.514 174.900 0.019 0.000 1.275 400 G CA -0.960 44.171 45.100 0.051 0.000 0.871 400 G HN -0.201 nan 8.290 nan 0.000 0.603 401 P HA -0.017 nan 4.420 nan 0.000 0.215 401 P C 2.288 179.548 177.300 -0.067 0.000 1.153 401 P CA 2.895 65.984 63.100 -0.018 0.000 0.853 401 P CB 0.018 31.693 31.700 -0.042 0.000 0.788 402 A N -0.225 122.542 122.820 -0.088 0.000 1.933 402 A HA -0.090 4.230 4.320 0.001 0.000 0.218 402 A C 2.274 179.774 177.584 -0.141 0.000 1.175 402 A CA 2.049 54.020 52.037 -0.110 0.000 0.628 402 A CB -1.503 17.435 19.000 -0.103 0.000 0.814 402 A HN 0.207 nan 8.150 nan 0.000 0.444 403 A N -0.638 122.061 122.820 -0.201 0.000 1.970 403 A HA 0.273 4.594 4.320 0.001 0.000 0.216 403 A C 2.361 179.601 177.584 -0.573 0.000 1.170 403 A CA 1.478 53.301 52.037 -0.355 0.000 0.645 403 A CB -1.235 17.531 19.000 -0.390 0.000 0.816 403 A HN 0.673 nan 8.150 nan 0.000 0.447 404 G N 0.081 108.600 108.800 -0.469 0.000 2.476 404 G HA2 -0.106 3.855 3.960 0.001 0.000 0.218 404 G HA3 -0.106 3.855 3.960 0.001 0.000 0.218 404 G C 1.743 176.619 174.900 -0.039 0.000 1.164 404 G CA 1.645 46.655 45.100 -0.150 0.000 0.768 404 G HN 0.779 nan 8.290 nan 0.000 0.560 405 A N 0.594 123.400 122.820 -0.024 0.000 1.898 405 A HA 0.029 4.349 4.320 0.001 0.000 0.216 405 A C 2.449 180.025 177.584 -0.013 0.000 1.181 405 A CA 1.539 53.617 52.037 0.067 0.000 0.620 405 A CB -0.371 18.666 19.000 0.063 0.000 0.819 405 A HN 0.358 nan 8.150 nan 0.000 0.442 406 R N -0.463 119.999 120.500 -0.064 0.000 2.105 406 R HA -0.117 4.224 4.340 0.001 0.000 0.239 406 R C 2.399 178.668 176.300 -0.052 0.000 1.135 406 R CA 1.217 57.284 56.100 -0.055 0.000 0.967 406 R CB -0.467 29.796 30.300 -0.061 0.000 0.861 406 R HN 0.520 nan 8.270 nan 0.000 0.442 407 A N 0.617 123.402 122.820 -0.059 0.000 1.930 407 A HA -0.077 4.244 4.320 0.001 0.000 0.217 407 A C 2.338 179.897 177.584 -0.042 0.000 1.175 407 A CA 1.098 53.143 52.037 0.014 0.000 0.627 407 A CB -0.294 18.788 19.000 0.136 0.000 0.815 407 A HN 0.102 nan 8.150 nan 0.000 0.443 408 V N 0.128 119.948 119.914 -0.156 0.000 2.323 408 V HA -0.179 3.941 4.120 0.001 0.000 0.244 408 V C 2.626 178.495 176.094 -0.375 0.000 1.041 408 V CA 1.770 63.848 62.300 -0.370 0.000 1.025 408 V CB -0.707 30.603 31.823 -0.855 0.000 0.656 408 V HN 0.446 nan 8.190 nan 0.000 0.451 409 R N -0.081 120.238 120.500 -0.302 0.000 2.152 409 R HA -0.131 4.210 4.340 0.001 0.000 0.232 409 R C 2.199 178.427 176.300 -0.119 0.000 1.117 409 R CA 1.141 57.134 56.100 -0.178 0.000 0.981 409 R CB -0.471 29.786 30.300 -0.072 0.000 0.870 409 R HN 0.628 nan 8.270 nan 0.000 0.451 410 Q N -0.114 119.635 119.800 -0.084 0.000 2.049 410 Q HA -0.017 4.324 4.340 0.001 0.000 0.198 410 Q C 2.194 178.129 176.000 -0.108 0.000 0.971 410 Q CA 1.515 57.298 55.803 -0.034 0.000 0.833 410 Q CB -0.154 28.594 28.738 0.018 0.000 0.896 410 Q HN 0.325 nan 8.270 nan 0.000 0.434 411 A N 0.965 123.726 122.820 -0.098 0.000 1.883 411 A HA -0.218 4.102 4.320 0.001 0.000 0.217 411 A C 2.038 179.509 177.584 -0.189 0.000 1.186 411 A CA 1.405 53.371 52.037 -0.119 0.000 0.624 411 A CB -0.771 18.180 19.000 -0.082 0.000 0.822 411 A HN 0.330 nan 8.150 nan 0.000 0.444 412 I N -0.260 120.198 120.570 -0.187 0.000 2.179 412 I HA -0.259 3.911 4.170 0.001 0.000 0.242 412 I C 2.058 178.061 176.117 -0.189 0.000 1.088 412 I CA 1.533 62.733 61.300 -0.167 0.000 1.357 412 I CB -0.573 37.340 38.000 -0.146 0.000 1.051 412 I HN 0.258 nan 8.210 nan 0.000 0.409 413 D N 1.165 121.437 120.400 -0.213 0.000 2.126 413 D HA -0.237 4.403 4.640 0.001 0.000 0.190 413 D C 2.242 178.281 176.300 -0.435 0.000 1.001 413 D CA 1.918 55.766 54.000 -0.254 0.000 0.841 413 D CB -0.271 40.407 40.800 -0.202 0.000 0.949 413 D HN 0.395 nan 8.370 nan 0.000 0.446 414 A N 0.593 122.975 122.820 -0.729 0.000 1.908 414 A HA -0.159 4.162 4.320 0.001 0.000 0.218 414 A C 2.456 179.823 177.584 -0.361 0.000 1.181 414 A CA 1.152 52.696 52.037 -0.822 0.000 0.627 414 A CB -0.733 17.763 19.000 -0.840 0.000 0.818 414 A HN 0.245 nan 8.150 nan 0.000 0.445 415 I N -0.713 119.708 120.570 -0.249 0.000 2.315 415 I HA -0.242 3.929 4.170 0.001 0.000 0.248 415 I C 2.436 178.482 176.117 -0.117 0.000 1.117 415 I CA 0.951 62.164 61.300 -0.145 0.000 1.404 415 I CB -0.333 37.601 38.000 -0.110 0.000 1.071 415 I HN 0.248 nan 8.210 nan 0.000 0.419 416 M N -0.049 119.476 119.600 -0.125 0.000 2.213 416 M HA -0.208 4.273 4.480 0.001 0.000 0.263 416 M C 1.960 178.214 176.300 -0.076 0.000 1.062 416 M CA 1.759 57.009 55.300 -0.084 0.000 1.105 416 M CB -1.024 31.532 32.600 -0.074 0.000 1.385 416 M HN 0.348 nan 8.290 nan 0.000 0.417 417 Q N -0.964 118.771 119.800 -0.108 0.000 2.356 417 Q HA 0.249 4.590 4.340 0.001 0.000 0.205 417 Q C 0.919 176.884 176.000 -0.059 0.000 0.901 417 Q CA 0.397 56.155 55.803 -0.075 0.000 0.938 417 Q CB 0.463 29.153 28.738 -0.080 0.000 1.081 417 Q HN 0.695 nan 8.270 nan 0.000 0.517 418 G N 1.610 110.366 108.800 -0.073 0.000 2.160 418 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 418 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 418 G C -0.071 174.806 174.900 -0.037 0.000 1.022 418 G CA -0.157 44.914 45.100 -0.048 0.000 0.741 418 G HN 0.303 nan 8.290 nan 0.000 0.508 419 I N 1.168 121.701 120.570 -0.062 0.000 2.321 419 I HA 0.273 4.443 4.170 0.001 0.000 0.291 419 I C -1.901 174.208 176.117 -0.012 0.000 0.998 419 I CA -2.428 58.863 61.300 -0.015 0.000 1.227 419 I CB 1.552 39.562 38.000 0.017 0.000 1.368 419 I HN -0.149 nan 8.210 nan 0.000 0.466 420 P HA -0.018 nan 4.420 nan 0.000 0.264 420 P C 0.609 177.962 177.300 0.088 0.000 1.183 420 P CA -0.228 62.893 63.100 0.036 0.000 0.763 420 P CB 0.607 32.330 31.700 0.039 0.000 0.807 421 L N 2.767 124.052 121.223 0.104 0.000 2.042 421 L HA -0.192 4.148 4.340 0.001 0.000 0.210 421 L C 1.816 178.805 176.870 0.198 0.000 1.076 421 L CA 1.939 56.878 54.840 0.164 0.000 0.749 421 L CB -1.102 41.083 42.059 0.211 0.000 0.893 421 L HN 0.415 nan 8.230 nan 0.000 0.432 422 D N -0.827 119.691 120.400 0.196 0.000 2.190 422 D HA -0.237 4.403 4.640 0.001 0.000 0.200 422 D C 2.094 178.474 176.300 0.133 0.000 0.992 422 D CA 1.234 55.332 54.000 0.163 0.000 0.854 422 D CB 0.163 41.060 40.800 0.161 0.000 0.936 422 D HN 0.520 nan 8.370 nan 0.000 0.462 423 E N -0.690 119.594 120.200 0.139 0.000 2.033 423 E HA -0.166 4.185 4.350 0.001 0.000 0.189 423 E C 2.029 178.737 176.600 0.179 0.000 0.979 423 E CA 0.236 56.715 56.400 0.131 0.000 0.802 423 E CB -0.117 29.654 29.700 0.118 0.000 0.763 423 E HN 0.168 nan 8.360 nan 0.000 0.449 424 Y N 0.781 121.128 120.300 0.079 0.000 2.256 424 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 424 Y C 1.970 177.993 175.900 0.204 0.000 1.155 424 Y CA 1.499 59.669 58.100 0.117 0.000 1.203 424 Y CB -0.348 38.126 38.460 0.023 0.000 0.980 424 Y HN 0.169 nan 8.280 nan 0.000 0.530 425 A N -0.419 122.530 122.820 0.215 0.000 2.067 425 A HA -0.175 4.145 4.320 0.001 0.000 0.219 425 A C 2.135 179.761 177.584 0.070 0.000 1.158 425 A CA 1.485 53.611 52.037 0.148 0.000 0.661 425 A CB -0.492 18.582 19.000 0.124 0.000 0.801 425 A HN 0.474 nan 8.150 nan 0.000 0.452 426 K N -0.417 120.009 120.400 0.045 0.000 2.209 426 K HA -0.091 4.230 4.320 0.001 0.000 0.204 426 K C 1.395 177.950 176.600 -0.074 0.000 1.048 426 K CA 1.638 57.922 56.287 -0.006 0.000 0.940 426 K CB -0.104 32.398 32.500 0.002 0.000 0.729 426 K HN 0.678 nan 8.250 nan 0.000 0.451 427 T N -2.845 111.621 114.554 -0.147 0.000 3.129 427 T HA 0.156 4.507 4.350 0.001 0.000 0.267 427 T C -0.396 173.895 174.700 -0.681 0.000 1.018 427 T CA -0.557 61.322 62.100 -0.370 0.000 0.903 427 T CB -0.071 68.533 68.868 -0.440 0.000 1.067 427 T HN 0.039 nan 8.240 nan 0.000 0.549 428 H N 1.284 120.259 119.070 -0.159 0.000 3.108 428 H HA 0.339 4.895 4.556 0.001 0.000 0.301 428 H C 1.063 176.368 175.328 -0.038 0.000 1.139 428 H CA -0.994 54.984 56.048 -0.117 0.000 1.552 428 H CB 1.481 31.149 29.762 -0.156 0.000 1.663 428 H HN 0.145 nan 8.280 nan 0.000 0.517 429 K N 1.321 121.742 120.400 0.034 0.000 2.074 429 K HA -0.206 4.114 4.320 0.001 0.000 0.209 429 K C 0.679 177.336 176.600 0.095 0.000 1.048 429 K CA 1.827 58.138 56.287 0.039 0.000 0.926 429 K CB 0.160 32.666 32.500 0.011 0.000 0.713 429 K HN 0.359 nan 8.250 nan 0.000 0.444 430 E N 1.253 121.520 120.200 0.112 0.000 2.051 430 E HA -0.165 4.185 4.350 0.001 0.000 0.192 430 E C 1.965 178.722 176.600 0.262 0.000 0.991 430 E CA 1.157 57.658 56.400 0.168 0.000 0.799 430 E CB -0.300 29.408 29.700 0.014 0.000 0.748 430 E HN 0.230 nan 8.360 nan 0.000 0.449 431 L N 0.773 122.104 121.223 0.180 0.000 2.012 431 L HA -0.156 4.185 4.340 0.001 0.000 0.210 431 L C 2.111 179.061 176.870 0.134 0.000 1.073 431 L CA 2.189 57.130 54.840 0.169 0.000 0.748 431 L CB -0.872 41.287 42.059 0.167 0.000 0.891 431 L HN 0.129 nan 8.230 nan 0.000 0.431 432 A N -0.557 122.327 122.820 0.106 0.000 1.902 432 A HA -0.195 4.125 4.320 0.001 0.000 0.217 432 A C 2.323 179.903 177.584 -0.006 0.000 1.181 432 A CA 1.583 53.649 52.037 0.048 0.000 0.623 432 A CB -0.539 18.481 19.000 0.034 0.000 0.818 432 A HN 0.460 nan 8.150 nan 0.000 0.443 433 R N -0.358 120.141 120.500 -0.002 0.000 2.120 433 R HA -0.057 4.283 4.340 0.001 0.000 0.234 433 R C 2.393 178.509 176.300 -0.307 0.000 1.123 433 R CA 1.287 57.304 56.100 -0.139 0.000 0.975 433 R CB -1.032 29.212 30.300 -0.094 0.000 0.866 433 R HN 0.548 nan 8.270 nan 0.000 0.446 434 A N 1.488 124.217 122.820 -0.151 0.000 1.858 434 A HA -0.109 4.212 4.320 0.001 0.000 0.216 434 A C 2.378 179.930 177.584 -0.054 0.000 1.190 434 A CA 1.101 53.091 52.037 -0.078 0.000 0.617 434 A CB -0.615 18.561 19.000 0.294 0.000 0.827 434 A HN 0.178 nan 8.150 nan 0.000 0.443 435 L N -0.769 120.442 121.223 -0.019 0.000 2.083 435 L HA -0.212 4.128 4.340 0.001 0.000 0.209 435 L C 2.660 179.454 176.870 -0.126 0.000 1.083 435 L CA 1.800 56.598 54.840 -0.070 0.000 0.752 435 L CB -0.646 41.370 42.059 -0.070 0.000 0.899 435 L HN 0.613 nan 8.230 nan 0.000 0.433 436 E N 0.886 120.996 120.200 -0.150 0.000 2.085 436 E HA -0.306 4.045 4.350 0.001 0.000 0.194 436 E C 2.235 178.683 176.600 -0.253 0.000 0.994 436 E CA 1.690 57.987 56.400 -0.172 0.000 0.801 436 E CB 0.088 29.687 29.700 -0.168 0.000 0.743 436 E HN 0.354 nan 8.360 nan 0.000 0.453 437 K N -0.881 119.264 120.400 -0.424 0.000 2.076 437 K HA -0.088 4.232 4.320 0.001 0.000 0.204 437 K C 1.467 177.735 176.600 -0.554 0.000 1.051 437 K CA 1.178 57.084 56.287 -0.635 0.000 0.949 437 K CB 0.093 31.911 32.500 -1.137 0.000 0.726 437 K HN 0.253 nan 8.250 nan 0.000 0.443 438 W N 0.484 121.624 121.300 -0.267 0.000 2.940 438 W HA 0.280 4.940 4.660 0.001 0.000 0.297 438 W C 1.077 177.416 176.519 -0.300 0.000 1.149 438 W CA 0.490 57.601 57.345 -0.391 0.000 1.564 438 W CB -0.267 28.694 29.460 -0.832 0.000 1.010 438 W HN 0.405 nan 8.180 nan 0.000 0.578 439 G N 1.848 110.622 108.800 -0.042 0.000 2.611 439 G HA2 -0.331 3.630 3.960 0.001 0.000 0.301 439 G HA3 -0.331 3.630 3.960 0.001 0.000 0.301 439 G C 0.341 175.155 174.900 -0.143 0.000 1.233 439 G CA 1.001 46.041 45.100 -0.099 0.000 0.993 439 G HN 0.441 nan 8.290 nan 0.000 0.553 440 H N 0.337 119.526 119.070 0.199 0.000 2.512 440 H HA 0.355 4.912 4.556 0.001 0.000 0.276 440 H C 1.152 176.612 175.328 0.220 0.000 1.126 440 H CA 0.463 56.649 56.048 0.229 0.000 1.060 440 H CB -0.252 29.581 29.762 0.118 0.000 1.646 440 H HN 0.670 nan 8.280 nan 0.000 0.571 441 V N 0.201 120.302 119.914 0.312 0.000 2.811 441 V HA 0.205 4.325 4.120 0.001 0.000 0.302 441 V C 0.642 176.890 176.094 0.257 0.000 1.063 441 V CA -0.269 62.170 62.300 0.232 0.000 1.088 441 V CB 1.179 33.098 31.823 0.159 0.000 0.982 441 V HN 0.091 nan 8.190 nan 0.000 0.485 442 T N 6.116 120.759 114.554 0.149 0.000 2.762 442 T HA 0.448 4.799 4.350 0.001 0.000 0.303 442 T C -2.344 172.410 174.700 0.089 0.000 0.977 442 T CA -0.565 61.596 62.100 0.102 0.000 0.961 442 T CB 0.726 69.632 68.868 0.063 0.000 0.944 442 T HN 0.796 nan 8.240 nan 0.000 0.481 443 P HA 0.371 nan 4.420 nan 0.000 0.271 443 P C -0.711 176.618 177.300 0.049 0.000 1.216 443 P CA -0.260 62.879 63.100 0.065 0.000 0.771 443 P CB 0.680 32.408 31.700 0.047 0.000 0.864 444 V N 0.000 119.942 119.914 0.047 0.000 2.409 444 V HA 0.000 4.120 4.120 0.001 0.000 0.244 444 V CA 0.000 62.324 62.300 0.040 0.000 1.235 444 V CB 0.000 31.846 31.823 0.039 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556