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 3fem_1_C DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.997 174.900 0.161 0.000 0.946 3 G CA 0.000 45.173 45.100 0.121 0.000 0.502 4 E N 1.085 121.343 120.200 0.097 0.000 2.068 4 E HA -0.198 4.152 4.350 0.000 0.000 0.207 4 E C 2.155 178.804 176.600 0.080 0.000 1.032 4 E CA 2.493 58.938 56.400 0.075 0.000 0.839 4 E CB -0.068 29.661 29.700 0.047 0.000 0.758 4 E HN 0.543 nan 8.360 nan 0.000 0.457 5 D N 0.004 120.456 120.400 0.088 0.000 2.104 5 D HA -0.225 4.415 4.640 0.000 0.000 0.194 5 D C 1.788 178.155 176.300 0.112 0.000 0.994 5 D CA 0.996 55.047 54.000 0.085 0.000 0.830 5 D CB -0.866 39.984 40.800 0.083 0.000 0.959 5 D HN 0.225 nan 8.370 nan 0.000 0.452 6 F N 1.743 121.707 119.950 0.023 0.000 2.026 6 F HA -0.148 4.379 4.527 0.000 0.000 0.296 6 F C 2.105 177.924 175.800 0.030 0.000 1.133 6 F CA 1.685 59.702 58.000 0.029 0.000 1.188 6 F CB -0.202 38.813 39.000 0.025 0.000 0.968 6 F HN -0.228 nan 8.300 nan 0.000 0.476 7 K N 0.371 120.828 120.400 0.095 0.000 2.144 7 K HA -0.246 4.074 4.320 0.000 0.000 0.209 7 K C 2.087 178.622 176.600 -0.109 0.000 1.047 7 K CA 2.160 58.434 56.287 -0.023 0.000 0.927 7 K CB -0.544 32.014 32.500 0.097 0.000 0.716 7 K HN 0.429 nan 8.250 nan 0.000 0.454 8 I N 1.136 121.664 120.570 -0.070 0.000 2.179 8 I HA -0.316 3.854 4.170 0.000 0.000 0.242 8 I C 2.152 178.195 176.117 -0.122 0.000 1.088 8 I CA 1.453 62.711 61.300 -0.070 0.000 1.357 8 I CB -0.207 37.772 38.000 -0.034 0.000 1.051 8 I HN 0.175 nan 8.210 nan 0.000 0.409 9 K N 0.201 120.493 120.400 -0.180 0.000 1.985 9 K HA -0.173 4.147 4.320 0.000 0.000 0.210 9 K C 2.330 178.784 176.600 -0.244 0.000 1.047 9 K CA 1.737 57.904 56.287 -0.200 0.000 0.932 9 K CB -0.468 31.917 32.500 -0.192 0.000 0.716 9 K HN 0.080 nan 8.250 nan 0.000 0.439 10 S N 0.310 115.733 115.700 -0.461 0.000 2.392 10 S HA -0.175 4.295 4.470 0.000 0.000 0.232 10 S C 2.067 176.582 174.600 -0.141 0.000 1.041 10 S CA 1.656 59.641 58.200 -0.358 0.000 1.026 10 S CB -0.755 62.141 63.200 -0.507 0.000 0.845 10 S HN 0.532 nan 8.310 nan 0.000 0.465 11 G N 1.333 110.061 108.800 -0.119 0.000 2.459 11 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 11 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 11 G C 1.389 176.286 174.900 -0.006 0.000 1.183 11 G CA 1.058 46.132 45.100 -0.043 0.000 0.776 11 G HN 0.518 nan 8.290 nan 0.000 0.552 12 L N 0.914 122.126 121.223 -0.018 0.000 1.989 12 L HA -0.119 4.221 4.340 0.000 0.000 0.211 12 L C 3.444 180.426 176.870 0.187 0.000 1.071 12 L CA 1.462 56.324 54.840 0.037 0.000 0.749 12 L CB -0.506 41.491 42.059 -0.103 0.000 0.890 12 L HN 0.299 nan 8.230 nan 0.000 0.431 13 A N -1.129 121.802 122.820 0.184 0.000 1.865 13 A HA -0.262 4.058 4.320 0.000 0.000 0.217 13 A C 2.287 179.903 177.584 0.054 0.000 1.191 13 A CA 1.627 53.759 52.037 0.159 0.000 0.623 13 A CB -0.632 18.415 19.000 0.078 0.000 0.826 13 A HN 0.435 nan 8.150 nan 0.000 0.444 14 Q N -0.896 118.933 119.800 0.048 0.000 2.181 14 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 14 Q C 2.059 178.104 176.000 0.074 0.000 0.980 14 Q CA 1.782 57.623 55.803 0.063 0.000 0.862 14 Q CB -0.262 28.499 28.738 0.038 0.000 0.905 14 Q HN 0.855 nan 8.270 nan 0.000 0.429 15 M N -0.781 118.859 119.600 0.066 0.000 2.700 15 M HA -0.066 4.414 4.480 0.000 0.000 0.249 15 M C 0.893 177.234 176.300 0.069 0.000 1.082 15 M CA 0.880 56.218 55.300 0.064 0.000 1.077 15 M CB 0.136 32.772 32.600 0.061 0.000 1.477 15 M HN 0.079 nan 8.290 nan 0.000 0.529 16 L N 0.237 121.504 121.223 0.073 0.000 2.607 16 L HA 0.195 4.535 4.340 0.000 0.000 0.228 16 L C 0.645 177.647 176.870 0.221 0.000 1.123 16 L CA -0.182 54.705 54.840 0.078 0.000 0.890 16 L CB -0.199 41.809 42.059 -0.084 0.000 1.103 16 L HN 0.199 nan 8.230 nan 0.000 0.468 17 K N 0.650 121.167 120.400 0.195 0.000 2.569 17 K HA -0.039 4.281 4.320 0.000 0.000 0.280 17 K C 1.198 177.823 176.600 0.042 0.000 0.984 17 K CA 1.069 57.446 56.287 0.149 0.000 1.064 17 K CB 0.258 32.813 32.500 0.092 0.000 0.866 17 K HN 0.320 nan 8.250 nan 0.000 0.492 18 G N 1.813 110.565 108.800 -0.079 0.000 2.184 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 18 G C 0.483 175.321 174.900 -0.104 0.000 0.975 18 G CA 0.241 45.287 45.100 -0.090 0.000 0.642 18 G HN 0.879 nan 8.290 nan 0.000 0.536 19 G N -1.446 107.307 108.800 -0.077 0.000 2.535 19 G HA2 0.655 4.615 3.960 0.000 0.000 0.303 19 G HA3 0.655 4.615 3.960 0.000 0.000 0.303 19 G C -0.669 174.177 174.900 -0.089 0.000 1.237 19 G CA 0.033 45.106 45.100 -0.046 0.000 0.986 19 G HN 0.980 nan 8.290 nan 0.000 0.494 20 V N 0.397 120.269 119.914 -0.070 0.000 2.525 20 V HA 0.344 4.464 4.120 0.000 0.000 0.299 20 V C -0.639 175.386 176.094 -0.114 0.000 1.034 20 V CA -0.416 61.829 62.300 -0.091 0.000 0.863 20 V CB 1.369 33.150 31.823 -0.070 0.000 0.999 20 V HN 0.534 nan 8.190 nan 0.000 0.423 21 I N 5.611 126.047 120.570 -0.223 0.000 2.428 21 I HA 0.532 4.702 4.170 0.000 0.000 0.296 21 I C 0.129 176.190 176.117 -0.093 0.000 0.985 21 I CA -0.013 61.126 61.300 -0.267 0.000 1.260 21 I CB 1.373 38.980 38.000 -0.655 0.000 1.389 21 I HN 0.414 nan 8.210 nan 0.000 0.484 22 M N 3.745 123.343 119.600 -0.002 0.000 2.464 22 M HA 0.361 4.841 4.480 0.000 0.000 0.308 22 M C -1.331 175.045 176.300 0.127 0.000 1.127 22 M CA -0.858 54.496 55.300 0.091 0.000 0.913 22 M CB 1.960 34.632 32.600 0.120 0.000 1.689 22 M HN 0.402 nan 8.290 nan 0.000 0.445 23 D N 2.616 123.114 120.400 0.163 0.000 2.343 23 D HA 0.364 5.004 4.640 0.000 0.000 0.255 23 D C -0.649 175.716 176.300 0.109 0.000 1.187 23 D CA 0.107 54.185 54.000 0.130 0.000 0.875 23 D CB 0.916 41.791 40.800 0.126 0.000 1.136 23 D HN 0.336 nan 8.370 nan 0.000 0.469 24 V N 0.397 120.320 119.914 0.015 0.000 2.769 24 V HA 0.533 4.653 4.120 0.000 0.000 0.312 24 V C 0.376 176.400 176.094 -0.118 0.000 1.061 24 V CA -0.758 61.476 62.300 -0.110 0.000 0.931 24 V CB 1.921 33.689 31.823 -0.092 0.000 1.010 24 V HN 0.272 nan 8.190 nan 0.000 0.433 25 V N 1.835 121.632 119.914 -0.195 0.000 3.612 25 V HA 0.285 4.405 4.120 0.000 0.000 0.268 25 V C 0.835 176.851 176.094 -0.128 0.000 1.365 25 V CA 1.339 63.557 62.300 -0.136 0.000 1.044 25 V CB 0.478 32.222 31.823 -0.131 0.000 0.820 25 V HN 1.221 nan 8.190 nan 0.000 0.444 26 T N -4.332 110.122 114.554 -0.166 0.000 2.885 26 T HA 0.387 4.737 4.350 0.000 0.000 0.322 26 T C -2.644 171.983 174.700 -0.121 0.000 1.387 26 T CA -1.249 60.776 62.100 -0.125 0.000 1.041 26 T CB 2.016 70.812 68.868 -0.119 0.000 1.287 26 T HN -0.185 nan 8.240 nan 0.000 0.491 27 P HA -0.120 nan 4.420 nan 0.000 0.216 27 P C 1.190 178.456 177.300 -0.057 0.000 1.154 27 P CA 1.430 64.497 63.100 -0.056 0.000 0.865 27 P CB 0.071 31.749 31.700 -0.038 0.000 0.789 28 E N -0.295 119.868 120.200 -0.062 0.000 2.048 28 E HA -0.255 4.095 4.350 0.000 0.000 0.202 28 E C 2.218 178.780 176.600 -0.062 0.000 1.021 28 E CA 1.516 57.888 56.400 -0.046 0.000 0.825 28 E CB -1.048 28.625 29.700 -0.046 0.000 0.756 28 E HN 0.337 nan 8.360 nan 0.000 0.454 29 Q N -0.404 119.286 119.800 -0.183 0.000 2.112 29 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 29 Q C 2.163 178.080 176.000 -0.138 0.000 0.987 29 Q CA 1.596 57.170 55.803 -0.380 0.000 0.858 29 Q CB -0.254 27.980 28.738 -0.840 0.000 0.905 29 Q HN 0.362 nan 8.270 nan 0.000 0.420 30 A N 1.087 123.847 122.820 -0.099 0.000 1.883 30 A HA -0.267 4.053 4.320 0.000 0.000 0.217 30 A C 1.893 179.493 177.584 0.027 0.000 1.186 30 A CA 1.820 53.845 52.037 -0.020 0.000 0.624 30 A CB -0.414 18.569 19.000 -0.029 0.000 0.822 30 A HN 0.243 nan 8.150 nan 0.000 0.444 31 K N -0.493 119.918 120.400 0.019 0.000 2.009 31 K HA -0.134 4.186 4.320 0.000 0.000 0.210 31 K C 1.842 178.480 176.600 0.063 0.000 1.049 31 K CA 1.526 57.833 56.287 0.033 0.000 0.929 31 K CB -0.444 32.069 32.500 0.022 0.000 0.714 31 K HN 0.413 nan 8.250 nan 0.000 0.440 32 I N 1.385 122.016 120.570 0.101 0.000 2.185 32 I HA -0.298 3.872 4.170 0.000 0.000 0.246 32 I C 2.466 178.670 176.117 0.145 0.000 1.088 32 I CA 1.642 63.031 61.300 0.149 0.000 1.347 32 I CB -1.643 36.529 38.000 0.287 0.000 1.041 32 I HN 0.152 nan 8.210 nan 0.000 0.415 33 A N 0.135 123.066 122.820 0.185 0.000 1.897 33 A HA -0.208 4.112 4.320 0.000 0.000 0.215 33 A C 2.409 180.034 177.584 0.068 0.000 1.181 33 A CA 1.529 53.653 52.037 0.146 0.000 0.620 33 A CB -0.613 18.495 19.000 0.180 0.000 0.821 33 A HN 0.503 nan 8.150 nan 0.000 0.443 34 E N -0.093 120.140 120.200 0.054 0.000 2.031 34 E HA -0.209 4.141 4.350 0.000 0.000 0.193 34 E C 1.413 178.028 176.600 0.025 0.000 0.994 34 E CA 1.235 57.653 56.400 0.030 0.000 0.800 34 E CB -0.042 29.672 29.700 0.024 0.000 0.752 34 E HN 0.254 nan 8.360 nan 0.000 0.447 35 K N 0.263 120.682 120.400 0.031 0.000 2.515 35 K HA 0.004 4.324 4.320 0.000 0.000 0.196 35 K C 1.824 178.435 176.600 0.019 0.000 1.038 35 K CA 0.466 56.768 56.287 0.024 0.000 0.967 35 K CB 0.114 32.630 32.500 0.027 0.000 0.780 35 K HN 0.020 nan 8.250 nan 0.000 0.483 36 S N -0.973 114.739 115.700 0.020 0.000 2.503 36 S HA 0.137 4.607 4.470 0.000 0.000 0.215 36 S C 1.212 175.811 174.600 -0.001 0.000 1.003 36 S CA 0.693 58.897 58.200 0.006 0.000 0.910 36 S CB 0.675 63.875 63.200 0.000 0.000 0.790 36 S HN 0.537 nan 8.310 nan 0.000 0.514 37 G N 1.060 109.861 108.800 0.001 0.000 2.205 37 G HA2 -0.066 3.894 3.960 0.000 0.000 0.180 37 G HA3 -0.066 3.894 3.960 0.000 0.000 0.180 37 G C 0.135 175.027 174.900 -0.014 0.000 1.004 37 G CA -0.294 44.801 45.100 -0.007 0.000 0.670 37 G HN 0.728 nan 8.290 nan 0.000 0.496 38 A N 0.252 123.067 122.820 -0.008 0.000 2.546 38 A HA 0.429 4.749 4.320 0.000 0.000 0.243 38 A C 2.009 179.578 177.584 -0.026 0.000 1.063 38 A CA 1.045 53.071 52.037 -0.018 0.000 0.757 38 A CB -0.169 18.831 19.000 0.000 0.000 0.991 38 A HN 1.837 nan 8.150 nan 0.000 0.503 39 C N 1.266 120.540 119.300 -0.044 0.000 2.481 39 C HA 0.538 4.998 4.460 0.000 0.000 0.275 39 C C 1.018 175.968 174.990 -0.066 0.000 1.419 39 C CA 0.375 59.366 59.018 -0.045 0.000 1.773 39 C CB -1.823 25.893 27.740 -0.040 0.000 1.862 39 C HN 1.733 nan 8.230 nan 0.000 0.530 40 A N -0.251 122.517 122.820 -0.086 0.000 2.540 40 A HA 0.657 4.977 4.320 0.000 0.000 0.291 40 A C -0.964 176.582 177.584 -0.063 0.000 1.083 40 A CA 0.232 52.217 52.037 -0.087 0.000 0.650 40 A CB 0.396 19.292 19.000 -0.174 0.000 1.292 40 A HN 1.490 nan 8.150 nan 0.000 0.435 41 V N -2.190 117.705 119.914 -0.032 0.000 2.823 41 V HA 0.893 5.013 4.120 0.000 0.000 0.312 41 V C -0.461 175.640 176.094 0.012 0.000 1.072 41 V CA -0.709 61.592 62.300 0.001 0.000 0.937 41 V CB 1.754 33.586 31.823 0.016 0.000 1.013 41 V HN 1.352 nan 8.190 nan 0.000 0.430 42 M N 4.463 124.089 119.600 0.043 0.000 2.055 42 M HA 0.797 5.277 4.480 0.000 0.000 0.347 42 M C 0.084 176.399 176.300 0.025 0.000 1.123 42 M CA -0.161 55.172 55.300 0.055 0.000 1.035 42 M CB 0.482 33.151 32.600 0.115 0.000 1.484 42 M HN 1.203 nan 8.290 nan 0.000 0.428 43 A N 5.958 128.781 122.820 0.004 0.000 2.409 43 A HA 0.636 4.956 4.320 0.000 0.000 0.267 43 A C -1.112 176.461 177.584 -0.019 0.000 1.127 43 A CA -0.398 51.630 52.037 -0.015 0.000 0.795 43 A CB -0.351 18.637 19.000 -0.020 0.000 1.061 43 A HN 1.026 nan 8.150 nan 0.000 0.502 44 L N -0.122 121.085 121.223 -0.026 0.000 2.556 44 L HA 0.557 4.897 4.340 0.000 0.000 0.257 44 L C 0.195 177.044 176.870 -0.034 0.000 0.955 44 L CA -0.580 54.244 54.840 -0.028 0.000 0.850 44 L CB 1.408 43.457 42.059 -0.017 0.000 1.398 44 L HN 0.716 nan 8.230 nan 0.000 0.412 45 E N -0.037 120.143 120.200 -0.033 0.000 2.442 45 E HA 0.217 4.568 4.350 0.000 0.000 0.195 45 E C 0.363 176.947 176.600 -0.027 0.000 1.030 45 E CA 0.387 56.767 56.400 -0.033 0.000 0.869 45 E CB 0.452 30.134 29.700 -0.031 0.000 0.857 45 E HN 0.511 nan 8.360 nan 0.000 0.505 46 S N 0.132 115.819 115.700 -0.022 0.000 2.556 46 S HA 0.513 4.983 4.470 0.000 0.000 0.271 46 S C -1.547 173.050 174.600 -0.006 0.000 1.135 46 S CA -0.946 57.246 58.200 -0.013 0.000 0.858 46 S CB 0.973 64.167 63.200 -0.011 0.000 1.114 46 S HN 0.153 nan 8.310 nan 0.000 0.468 47 I N 3.699 124.271 120.570 0.003 0.000 2.359 47 I HA 0.450 4.620 4.170 0.000 0.000 0.294 47 I C -1.750 174.378 176.117 0.018 0.000 0.987 47 I CA -2.314 58.995 61.300 0.016 0.000 1.225 47 I CB 0.694 38.710 38.000 0.027 0.000 1.366 47 I HN 0.367 nan 8.210 nan 0.000 0.466 48 P HA -0.315 nan 4.420 nan 0.000 0.219 48 P C 1.351 178.663 177.300 0.020 0.000 1.158 48 P CA 2.283 65.394 63.100 0.019 0.000 0.895 48 P CB 0.174 31.889 31.700 0.024 0.000 0.792 49 A N -1.505 121.331 122.820 0.026 0.000 2.216 49 A HA -0.152 4.168 4.320 0.000 0.000 0.214 49 A C 1.649 179.246 177.584 0.021 0.000 1.160 49 A CA 1.721 53.773 52.037 0.025 0.000 0.725 49 A CB -0.795 18.223 19.000 0.030 0.000 0.784 49 A HN 0.123 nan 8.150 nan 0.000 0.472 50 D N -1.045 119.366 120.400 0.019 0.000 2.463 50 D HA 0.084 4.724 4.640 0.000 0.000 0.237 50 D C 1.995 178.302 176.300 0.013 0.000 1.013 50 D CA 0.761 54.770 54.000 0.015 0.000 0.910 50 D CB -0.292 40.516 40.800 0.014 0.000 1.080 50 D HN 0.448 nan 8.370 nan 0.000 0.498 51 M N 0.752 120.359 119.600 0.012 0.000 2.159 51 M HA -0.105 4.375 4.480 0.000 0.000 0.263 51 M C 1.349 177.658 176.300 0.015 0.000 1.063 51 M CA 1.266 56.572 55.300 0.010 0.000 1.110 51 M CB -0.484 32.120 32.600 0.006 0.000 1.374 51 M HN -0.090 nan 8.290 nan 0.000 0.411 52 R N 1.480 121.990 120.500 0.017 0.000 2.849 52 R HA 0.062 4.402 4.340 0.000 0.000 0.238 52 R C 0.998 177.310 176.300 0.020 0.000 1.403 52 R CA 0.683 56.796 56.100 0.021 0.000 1.303 52 R CB -0.432 29.881 30.300 0.021 0.000 1.191 52 R HN 0.368 nan 8.270 nan 0.000 0.533 53 K N -1.113 119.298 120.400 0.018 0.000 2.645 53 K HA 0.102 4.423 4.320 0.000 0.000 0.203 53 K C 1.058 177.667 176.600 0.015 0.000 1.653 53 K CA 0.578 56.875 56.287 0.016 0.000 1.138 53 K CB -0.037 32.472 32.500 0.014 0.000 1.515 53 K HN 0.095 nan 8.250 nan 0.000 0.592 54 S N 0.552 116.261 115.700 0.015 0.000 2.389 54 S HA -0.119 4.351 4.470 0.000 0.000 0.229 54 S C 1.406 176.014 174.600 0.014 0.000 1.048 54 S CA 1.179 59.387 58.200 0.013 0.000 1.117 54 S CB -1.177 62.030 63.200 0.012 0.000 1.020 54 S HN 0.445 nan 8.310 nan 0.000 0.430 55 G N 3.034 111.844 108.800 0.017 0.000 2.741 55 G HA2 0.481 4.441 3.960 0.000 0.000 0.336 55 G HA3 0.481 4.441 3.960 0.000 0.000 0.336 55 G C -0.326 174.588 174.900 0.023 0.000 1.022 55 G CA -0.764 44.349 45.100 0.022 0.000 1.193 55 G HN 0.257 nan 8.290 nan 0.000 0.455 56 K N 1.076 121.487 120.400 0.019 0.000 2.168 56 K HA 0.442 4.762 4.320 0.000 0.000 0.239 56 K C -0.200 176.411 176.600 0.019 0.000 0.999 56 K CA -0.911 55.386 56.287 0.017 0.000 0.900 56 K CB 2.253 34.759 32.500 0.010 0.000 1.111 56 K HN 0.121 nan 8.250 nan 0.000 0.452 57 V N 1.576 121.501 119.914 0.018 0.000 2.529 57 V HA -0.025 4.095 4.120 0.000 0.000 0.292 57 V C 0.052 176.147 176.094 0.002 0.000 1.028 57 V CA -0.351 61.959 62.300 0.016 0.000 1.074 57 V CB 0.066 31.900 31.823 0.018 0.000 0.958 57 V HN 0.731 nan 8.190 nan 0.000 0.481 58 C N 7.049 126.346 119.300 -0.005 0.000 2.273 58 C HA 0.621 5.081 4.460 0.000 0.000 0.328 58 C C 0.725 175.693 174.990 -0.036 0.000 1.275 58 C CA -0.779 58.228 59.018 -0.018 0.000 1.704 58 C CB -0.066 27.664 27.740 -0.016 0.000 2.326 58 C HN 0.909 nan 8.230 nan 0.000 0.517 59 R N 1.835 122.308 120.500 -0.045 0.000 2.923 59 R HA 0.573 4.913 4.340 0.000 0.000 0.252 59 R C 0.038 176.286 176.300 -0.087 0.000 1.130 59 R CA -0.935 55.122 56.100 -0.072 0.000 1.043 59 R CB 0.994 31.254 30.300 -0.067 0.000 1.205 59 R HN 0.816 nan 8.270 nan 0.000 0.495 60 M N 0.936 120.458 119.600 -0.129 0.000 2.234 60 M HA -0.010 4.470 4.480 0.000 0.000 0.326 60 M C -0.584 175.664 176.300 -0.086 0.000 1.077 60 M CA 1.033 56.260 55.300 -0.122 0.000 1.052 60 M CB 0.602 33.101 32.600 -0.169 0.000 1.607 60 M HN 0.394 nan 8.290 nan 0.000 0.445 61 S N 2.340 117.998 115.700 -0.070 0.000 2.601 61 S HA 0.104 4.574 4.470 0.000 0.000 0.271 61 S C -0.573 173.998 174.600 -0.049 0.000 1.305 61 S CA -0.592 57.576 58.200 -0.053 0.000 1.022 61 S CB 0.906 64.079 63.200 -0.045 0.000 0.940 61 S HN 0.791 nan 8.310 nan 0.000 0.525 62 D N 2.101 122.477 120.400 -0.039 0.000 2.401 62 D HA 0.144 4.784 4.640 0.000 0.000 0.254 62 D C -1.556 174.725 176.300 -0.030 0.000 1.192 62 D CA -1.668 52.312 54.000 -0.033 0.000 0.885 62 D CB 0.866 41.650 40.800 -0.027 0.000 1.147 62 D HN 0.043 nan 8.370 nan 0.000 0.478 63 P HA -0.274 nan 4.420 nan 0.000 0.216 63 P C 1.362 178.651 177.300 -0.020 0.000 1.167 63 P CA 1.632 64.718 63.100 -0.023 0.000 0.914 63 P CB 0.069 31.759 31.700 -0.017 0.000 0.793 64 K N -0.761 119.629 120.400 -0.017 0.000 2.049 64 K HA -0.278 4.042 4.320 0.000 0.000 0.219 64 K C 2.040 178.628 176.600 -0.019 0.000 1.056 64 K CA 2.268 58.546 56.287 -0.016 0.000 0.946 64 K CB -0.892 31.599 32.500 -0.014 0.000 0.723 64 K HN 0.047 nan 8.250 nan 0.000 0.453 65 M N 0.942 120.528 119.600 -0.023 0.000 2.113 65 M HA -0.248 4.232 4.480 0.000 0.000 0.255 65 M C 2.118 178.402 176.300 -0.028 0.000 1.073 65 M CA 1.805 57.089 55.300 -0.027 0.000 1.091 65 M CB -0.518 32.065 32.600 -0.030 0.000 1.309 65 M HN 0.262 nan 8.290 nan 0.000 0.407 66 I N -0.077 120.477 120.570 -0.027 0.000 2.163 66 I HA -0.311 3.860 4.170 0.000 0.000 0.240 66 I C 2.396 178.501 176.117 -0.020 0.000 1.081 66 I CA 1.361 62.646 61.300 -0.025 0.000 1.353 66 I CB -0.564 37.420 38.000 -0.027 0.000 1.054 66 I HN 0.258 nan 8.210 nan 0.000 0.407 67 K N 1.481 121.870 120.400 -0.018 0.000 2.052 67 K HA -0.270 4.050 4.320 0.000 0.000 0.215 67 K C 1.560 178.152 176.600 -0.014 0.000 1.053 67 K CA 2.188 58.466 56.287 -0.014 0.000 0.934 67 K CB -0.490 32.004 32.500 -0.012 0.000 0.717 67 K HN 0.237 nan 8.250 nan 0.000 0.450 68 D N 0.077 120.467 120.400 -0.016 0.000 2.103 68 D HA -0.178 4.462 4.640 0.000 0.000 0.190 68 D C 2.038 178.326 176.300 -0.019 0.000 0.997 68 D CA 1.860 55.850 54.000 -0.017 0.000 0.833 68 D CB -0.345 40.442 40.800 -0.021 0.000 0.961 68 D HN 0.305 nan 8.370 nan 0.000 0.447 69 I N 0.830 121.386 120.570 -0.024 0.000 2.194 69 I HA -0.294 3.876 4.170 0.000 0.000 0.246 69 I C 2.421 178.529 176.117 -0.016 0.000 1.093 69 I CA 1.257 62.542 61.300 -0.026 0.000 1.355 69 I CB -0.331 37.649 38.000 -0.032 0.000 1.046 69 I HN 0.100 nan 8.210 nan 0.000 0.413 70 M N -1.671 117.921 119.600 -0.012 0.000 2.558 70 M HA 0.010 4.490 4.480 0.000 0.000 0.255 70 M C 1.095 177.393 176.300 -0.004 0.000 1.113 70 M CA 1.565 56.862 55.300 -0.005 0.000 1.097 70 M CB -0.574 32.024 32.600 -0.004 0.000 1.426 70 M HN 0.078 nan 8.290 nan 0.000 0.488 71 N N 0.684 119.380 118.700 -0.007 0.000 2.314 71 N HA 0.072 4.812 4.740 0.000 0.000 0.200 71 N C 0.124 175.631 175.510 -0.005 0.000 1.135 71 N CA 0.250 53.297 53.050 -0.005 0.000 0.835 71 N CB 0.402 38.885 38.487 -0.006 0.000 0.989 71 N HN 0.538 nan 8.380 nan 0.000 0.478 72 S N -0.593 115.104 115.700 -0.005 0.000 2.941 72 S HA 0.249 4.719 4.470 0.000 0.000 0.251 72 S C -0.331 174.269 174.600 -0.000 0.000 1.029 72 S CA -0.583 57.615 58.200 -0.004 0.000 1.062 72 S CB 0.145 63.340 63.200 -0.009 0.000 0.977 72 S HN 0.001 nan 8.310 nan 0.000 0.552 73 V N -2.305 117.610 119.914 0.002 0.000 3.098 73 V HA 0.670 4.790 4.120 0.000 0.000 0.294 73 V C 0.444 176.542 176.094 0.008 0.000 1.351 73 V CA -0.200 62.104 62.300 0.006 0.000 0.999 73 V CB 1.183 33.010 31.823 0.007 0.000 1.104 73 V HN 0.054 nan 8.190 nan 0.000 0.438 74 S N 3.437 119.143 115.700 0.009 0.000 2.362 74 S HA 0.203 4.673 4.470 0.000 0.000 0.221 74 S C 1.072 175.681 174.600 0.015 0.000 1.032 74 S CA 1.087 59.293 58.200 0.010 0.000 0.973 74 S CB -0.531 62.675 63.200 0.010 0.000 0.849 74 S HN 1.044 nan 8.310 nan 0.000 0.465 75 I N 1.732 122.311 120.570 0.014 0.000 2.948 75 I HA 0.223 4.393 4.170 0.000 0.000 0.290 75 I C -2.247 173.886 176.117 0.027 0.000 1.226 75 I CA -1.790 59.520 61.300 0.017 0.000 1.413 75 I CB -0.174 37.831 38.000 0.007 0.000 1.352 75 I HN 0.073 nan 8.210 nan 0.000 0.597 76 P HA 0.133 nan 4.420 nan 0.000 0.271 76 P C -0.767 176.572 177.300 0.065 0.000 1.244 76 P CA -0.240 62.913 63.100 0.089 0.000 0.793 76 P CB 1.111 32.938 31.700 0.212 0.000 0.984 77 V N 2.175 122.140 119.914 0.085 0.000 2.577 77 V HA 0.338 4.458 4.120 0.000 0.000 0.303 77 V C 0.440 176.581 176.094 0.077 0.000 1.042 77 V CA -0.492 61.839 62.300 0.051 0.000 0.872 77 V CB 1.566 33.404 31.823 0.024 0.000 0.998 77 V HN 0.477 nan 8.190 nan 0.000 0.423 78 M N 3.570 123.201 119.600 0.052 0.000 2.528 78 M HA 0.892 5.372 4.480 0.000 0.000 0.318 78 M C -0.110 176.196 176.300 0.010 0.000 1.195 78 M CA -0.525 54.806 55.300 0.052 0.000 1.000 78 M CB 2.004 34.638 32.600 0.057 0.000 1.615 78 M HN 0.699 nan 8.290 nan 0.000 0.469 79 A N 1.399 124.204 122.820 -0.024 0.000 2.566 79 A HA 0.777 5.097 4.320 0.000 0.000 0.292 79 A C -1.397 176.142 177.584 -0.075 0.000 1.112 79 A CA -0.869 51.139 52.037 -0.047 0.000 0.707 79 A CB 1.820 20.785 19.000 -0.059 0.000 1.302 79 A HN 0.800 nan 8.150 nan 0.000 0.409 80 K N -0.082 120.275 120.400 -0.071 0.000 2.203 80 K HA 0.693 5.013 4.320 0.000 0.000 0.251 80 K C -0.849 175.696 176.600 -0.092 0.000 0.944 80 K CA -0.578 55.662 56.287 -0.078 0.000 0.829 80 K CB 2.113 34.577 32.500 -0.061 0.000 1.125 80 K HN 0.851 nan 8.250 nan 0.000 0.430 81 V N -0.980 118.882 119.914 -0.087 0.000 3.007 81 V HA 0.565 4.685 4.120 0.000 0.000 0.311 81 V C -0.603 175.450 176.094 -0.068 0.000 1.120 81 V CA -1.343 60.902 62.300 -0.093 0.000 0.980 81 V CB 1.779 33.557 31.823 -0.075 0.000 1.033 81 V HN 0.677 nan 8.190 nan 0.000 0.429 82 R N 1.757 122.206 120.500 -0.085 0.000 2.594 82 R HA 0.494 4.834 4.340 0.000 0.000 0.272 82 R C -0.108 176.149 176.300 -0.071 0.000 1.074 82 R CA -0.438 55.614 56.100 -0.079 0.000 1.105 82 R CB 0.756 31.016 30.300 -0.066 0.000 1.008 82 R HN 0.717 nan 8.270 nan 0.000 0.472 83 I N 2.237 122.709 120.570 -0.163 0.000 2.741 83 I HA -0.175 3.995 4.170 0.000 0.000 0.288 83 I C 1.420 177.394 176.117 -0.238 0.000 1.192 83 I CA 1.467 62.617 61.300 -0.250 0.000 1.426 83 I CB 0.377 38.101 38.000 -0.460 0.000 1.367 83 I HN 1.037 nan 8.210 nan 0.000 0.563 84 G N 4.566 113.281 108.800 -0.141 0.000 2.205 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 84 G C 0.583 175.448 174.900 -0.058 0.000 0.980 84 G CA -0.108 44.957 45.100 -0.058 0.000 0.632 84 G HN 0.762 nan 8.290 nan 0.000 0.533 85 H N 1.564 120.544 119.070 -0.149 0.000 2.998 85 H HA 0.336 4.892 4.556 0.000 0.000 0.241 85 H C 1.820 177.065 175.328 -0.138 0.000 1.852 85 H CA -0.234 55.675 56.048 -0.232 0.000 1.419 85 H CB -0.964 28.694 29.762 -0.173 0.000 1.793 85 H HN 0.447 nan 8.280 nan 0.000 0.553 86 F N 0.937 121.006 119.950 0.198 0.000 2.161 86 F HA -0.191 4.337 4.527 0.000 0.000 0.300 86 F C 1.841 177.862 175.800 0.369 0.000 1.089 86 F CA 0.600 58.770 58.000 0.283 0.000 1.282 86 F CB -1.234 37.924 39.000 0.263 0.000 1.010 86 F HN 0.137 nan 8.300 nan 0.000 0.485 87 V N 0.606 120.718 119.914 0.329 0.000 2.427 87 V HA -0.249 3.871 4.120 0.000 0.000 0.248 87 V C 2.522 178.784 176.094 0.281 0.000 1.051 87 V CA 2.134 64.654 62.300 0.367 0.000 1.048 87 V CB -0.781 31.183 31.823 0.235 0.000 0.666 87 V HN 0.397 nan 8.190 nan 0.000 0.456 88 E N 0.026 120.348 120.200 0.204 0.000 2.085 88 E HA -0.248 4.102 4.350 0.000 0.000 0.194 88 E C 2.324 178.936 176.600 0.020 0.000 0.994 88 E CA 1.442 57.771 56.400 -0.120 0.000 0.801 88 E CB -0.268 29.120 29.700 -0.518 0.000 0.743 88 E HN 0.611 nan 8.360 nan 0.000 0.453 89 A N 0.776 123.666 122.820 0.116 0.000 1.877 89 A HA -0.262 4.058 4.320 0.000 0.000 0.216 89 A C 2.021 179.768 177.584 0.271 0.000 1.186 89 A CA 1.510 53.591 52.037 0.073 0.000 0.620 89 A CB -0.542 18.419 19.000 -0.065 0.000 0.822 89 A HN 0.213 nan 8.150 nan 0.000 0.443 90 Q N -0.497 119.618 119.800 0.524 0.000 2.096 90 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 90 Q C 1.971 178.119 176.000 0.246 0.000 0.993 90 Q CA 1.869 57.961 55.803 0.483 0.000 0.862 90 Q CB -0.398 28.552 28.738 0.353 0.000 0.915 90 Q HN 0.738 nan 8.270 nan 0.000 0.416 91 I N 0.030 120.698 120.570 0.164 0.000 2.567 91 I HA -0.256 3.914 4.170 0.000 0.000 0.257 91 I C 1.920 178.069 176.117 0.054 0.000 1.184 91 I CA 0.980 62.330 61.300 0.084 0.000 1.451 91 I CB -0.066 37.959 38.000 0.043 0.000 1.089 91 I HN 0.279 nan 8.210 nan 0.000 0.441 92 I N -0.419 120.181 120.570 0.051 0.000 3.081 92 I HA -0.112 4.058 4.170 0.000 0.000 0.274 92 I C 2.333 178.459 176.117 0.014 0.000 1.178 92 I CA 0.389 61.690 61.300 0.002 0.000 1.460 92 I CB -0.009 37.958 38.000 -0.055 0.000 1.137 92 I HN 0.158 nan 8.210 nan 0.000 0.443 93 E N 1.476 121.725 120.200 0.082 0.000 2.070 93 E HA -0.283 4.067 4.350 0.000 0.000 0.197 93 E C 2.274 178.915 176.600 0.068 0.000 1.004 93 E CA 1.652 58.118 56.400 0.109 0.000 0.805 93 E CB 0.006 29.864 29.700 0.263 0.000 0.744 93 E HN 0.479 nan 8.360 nan 0.000 0.451 94 A N 1.045 123.911 122.820 0.076 0.000 1.917 94 A HA -0.216 4.104 4.320 0.000 0.000 0.219 94 A C 2.103 179.702 177.584 0.025 0.000 1.182 94 A CA 1.394 53.459 52.037 0.047 0.000 0.633 94 A CB -0.703 18.328 19.000 0.050 0.000 0.819 94 A HN 0.345 nan 8.150 nan 0.000 0.448 95 L N -0.611 120.622 121.223 0.017 0.000 2.349 95 L HA -0.096 4.244 4.340 0.000 0.000 0.220 95 L C 0.762 177.630 176.870 -0.004 0.000 1.130 95 L CA 2.159 57.001 54.840 0.002 0.000 0.791 95 L CB -0.963 41.092 42.059 -0.007 0.000 0.918 95 L HN 0.636 nan 8.230 nan 0.000 0.444 96 E N -1.419 118.779 120.200 -0.004 0.000 2.957 96 E HA -0.175 4.175 4.350 0.000 0.000 0.287 96 E C 0.311 176.896 176.600 -0.025 0.000 0.976 96 E CA 0.422 56.814 56.400 -0.013 0.000 0.907 96 E CB -2.172 27.523 29.700 -0.009 0.000 1.456 96 E HN 0.462 nan 8.360 nan 0.000 0.421 97 V N -2.250 117.646 119.914 -0.031 0.000 3.332 97 V HA -0.036 4.084 4.120 0.000 0.000 0.305 97 V C 1.394 177.451 176.094 -0.062 0.000 1.114 97 V CA 0.630 62.908 62.300 -0.036 0.000 1.194 97 V CB 0.835 32.630 31.823 -0.047 0.000 1.027 97 V HN 0.053 nan 8.190 nan 0.000 0.492 98 D N -0.308 120.071 120.400 -0.035 0.000 2.290 98 D HA 0.103 4.743 4.640 0.000 0.000 0.224 98 D C -0.273 175.840 176.300 -0.312 0.000 0.967 98 D CA 1.593 55.524 54.000 -0.115 0.000 0.893 98 D CB 0.262 41.105 40.800 0.072 0.000 1.037 98 D HN 0.664 nan 8.370 nan 0.000 0.477 99 Y N 0.059 120.292 120.300 -0.112 0.000 2.425 99 Y HA 0.458 5.008 4.550 0.000 0.000 0.344 99 Y C 0.067 175.826 175.900 -0.236 0.000 0.969 99 Y CA -0.712 57.294 58.100 -0.157 0.000 1.052 99 Y CB 1.905 40.298 38.460 -0.112 0.000 1.215 99 Y HN -0.258 nan 8.280 nan 0.000 0.451 100 I N 2.608 122.995 120.570 -0.304 0.000 2.437 100 I HA 0.258 4.428 4.170 0.000 0.000 0.298 100 I C -0.838 175.041 176.117 -0.396 0.000 0.984 100 I CA -0.587 60.412 61.300 -0.502 0.000 1.214 100 I CB 1.597 38.950 38.000 -1.078 0.000 1.365 100 I HN 0.569 nan 8.210 nan 0.000 0.469 101 D N 5.740 126.010 120.400 -0.217 0.000 2.462 101 D HA 0.084 4.724 4.640 0.000 0.000 0.245 101 D C -0.333 175.947 176.300 -0.035 0.000 1.122 101 D CA -0.376 53.570 54.000 -0.090 0.000 0.864 101 D CB 0.973 41.725 40.800 -0.079 0.000 1.098 101 D HN 0.410 nan 8.370 nan 0.000 0.541 102 E N 2.668 122.926 120.200 0.096 0.000 1.795 102 E HA 0.067 4.417 4.350 0.000 0.000 0.261 102 E C -0.815 175.810 176.600 0.042 0.000 1.238 102 E CA -0.003 56.469 56.400 0.120 0.000 1.001 102 E CB 0.174 30.018 29.700 0.240 0.000 1.065 102 E HN 0.206 nan 8.360 nan 0.000 0.418 103 S N 3.353 119.041 115.700 -0.019 0.000 2.429 103 S HA 0.041 4.511 4.470 0.000 0.000 0.302 103 S C 1.025 175.592 174.600 -0.055 0.000 1.115 103 S CA -0.833 57.340 58.200 -0.046 0.000 1.095 103 S CB 1.023 64.182 63.200 -0.069 0.000 0.987 103 S HN 0.596 nan 8.310 nan 0.000 0.474 104 E N 4.774 124.949 120.200 -0.043 0.000 2.515 104 E HA -0.057 4.293 4.350 0.000 0.000 0.201 104 E C 1.118 177.692 176.600 -0.042 0.000 1.071 104 E CA 0.661 57.029 56.400 -0.054 0.000 0.880 104 E CB -0.370 29.323 29.700 -0.013 0.000 0.828 104 E HN 0.495 nan 8.360 nan 0.000 0.540 105 V N 1.108 120.999 119.914 -0.038 0.000 2.871 105 V HA -0.021 4.099 4.120 0.000 0.000 0.256 105 V C 1.633 177.710 176.094 -0.027 0.000 1.082 105 V CA 0.686 62.972 62.300 -0.023 0.000 1.105 105 V CB -0.436 31.372 31.823 -0.024 0.000 0.713 105 V HN 0.172 nan 8.190 nan 0.000 0.473 106 L N -0.676 120.518 121.223 -0.048 0.000 2.469 106 L HA 0.309 4.649 4.340 0.000 0.000 0.253 106 L C 0.654 177.485 176.870 -0.066 0.000 1.143 106 L CA -0.334 54.475 54.840 -0.051 0.000 0.804 106 L CB 0.250 42.270 42.059 -0.065 0.000 1.214 106 L HN -0.049 nan 8.230 nan 0.000 0.476 107 T N 1.743 116.265 114.554 -0.054 0.000 2.799 107 T HA 0.177 4.527 4.350 0.000 0.000 0.296 107 T C -2.279 172.329 174.700 -0.154 0.000 0.947 107 T CA -0.811 61.255 62.100 -0.056 0.000 1.141 107 T CB 0.521 69.388 68.868 -0.001 0.000 0.891 107 T HN 0.279 nan 8.240 nan 0.000 0.533 108 P HA 0.176 nan 4.420 nan 0.000 0.268 108 P C 0.050 177.105 177.300 -0.409 0.000 1.208 108 P CA -0.129 62.644 63.100 -0.545 0.000 0.777 108 P CB 0.534 31.490 31.700 -1.239 0.000 0.875 109 A N 0.871 123.488 122.820 -0.338 0.000 2.127 109 A HA 0.143 4.463 4.320 0.000 0.000 0.204 109 A C 0.396 177.844 177.584 -0.226 0.000 1.243 109 A CA 0.712 52.626 52.037 -0.206 0.000 0.887 109 A CB 0.060 18.989 19.000 -0.117 0.000 0.933 109 A HN 0.468 nan 8.150 nan 0.000 0.479 110 D N -1.919 118.302 120.400 -0.299 0.000 2.575 110 D HA 0.306 4.946 4.640 0.000 0.000 0.250 110 D C -0.600 175.543 176.300 -0.261 0.000 1.279 110 D CA -0.555 53.347 54.000 -0.163 0.000 0.925 110 D CB 0.747 41.520 40.800 -0.044 0.000 1.261 110 D HN 0.304 nan 8.370 nan 0.000 0.567 111 W N 2.033 123.307 121.300 -0.043 0.000 3.077 111 W HA 0.030 4.690 4.660 0.000 0.000 0.245 111 W C 1.688 178.165 176.519 -0.070 0.000 1.316 111 W CA 0.202 57.514 57.345 -0.055 0.000 1.537 111 W CB 0.671 30.110 29.460 -0.035 0.000 1.131 111 W HN 0.322 nan 8.180 nan 0.000 0.695 112 T N -2.865 111.728 114.554 0.066 0.000 2.964 112 T HA 0.103 4.453 4.350 0.000 0.000 0.250 112 T C -0.225 174.269 174.700 -0.343 0.000 0.982 112 T CA 0.302 62.327 62.100 -0.125 0.000 0.959 112 T CB 0.203 68.975 68.868 -0.160 0.000 1.141 112 T HN -0.177 nan 8.240 nan 0.000 0.494 113 H N 1.247 120.350 119.070 0.055 0.000 2.782 113 H HA 0.415 4.971 4.556 0.000 0.000 0.347 113 H C -0.727 174.624 175.328 0.038 0.000 1.038 113 H CA -0.598 55.501 56.048 0.085 0.000 1.255 113 H CB 1.165 30.980 29.762 0.088 0.000 1.623 113 H HN 0.199 nan 8.280 nan 0.000 0.525 114 H N 1.091 120.228 119.070 0.112 0.000 2.408 114 H HA 0.271 4.827 4.556 0.000 0.000 0.352 114 H C 0.896 176.281 175.328 0.094 0.000 1.607 114 H CA -0.113 55.970 56.048 0.059 0.000 1.445 114 H CB 0.864 30.633 29.762 0.012 0.000 1.664 114 H HN 0.421 nan 8.280 nan 0.000 0.605 115 I N 0.353 121.033 120.570 0.182 0.000 2.662 115 I HA 0.049 4.219 4.170 0.000 0.000 0.291 115 I C 0.353 176.494 176.117 0.041 0.000 1.046 115 I CA 0.051 61.426 61.300 0.125 0.000 1.361 115 I CB 0.665 38.668 38.000 0.006 0.000 1.429 115 I HN 0.499 nan 8.210 nan 0.000 0.558 116 E N 4.176 124.434 120.200 0.096 0.000 1.932 116 E HA 0.107 4.457 4.350 0.000 0.000 0.259 116 E C 0.285 176.942 176.600 0.095 0.000 1.099 116 E CA -0.103 56.328 56.400 0.053 0.000 0.970 116 E CB 0.374 30.085 29.700 0.018 0.000 1.143 116 E HN 0.384 nan 8.360 nan 0.000 0.441 117 K N 1.280 121.616 120.400 -0.107 0.000 2.296 117 K HA -0.067 4.253 4.320 0.000 0.000 0.200 117 K C 0.915 177.556 176.600 0.068 0.000 1.048 117 K CA 0.400 56.501 56.287 -0.309 0.000 0.966 117 K CB 0.282 32.309 32.500 -0.789 0.000 0.754 117 K HN 0.289 nan 8.250 nan 0.000 0.466 118 D N 1.825 122.261 120.400 0.060 0.000 2.133 118 D HA -0.169 4.471 4.640 0.000 0.000 0.195 118 D C 1.365 177.716 176.300 0.085 0.000 0.997 118 D CA 1.272 55.320 54.000 0.081 0.000 0.840 118 D CB 0.032 40.851 40.800 0.033 0.000 0.947 118 D HN 0.179 nan 8.370 nan 0.000 0.452 119 K N -0.483 119.948 120.400 0.052 0.000 2.555 119 K HA -0.013 4.307 4.320 0.000 0.000 0.193 119 K C 0.220 176.685 176.600 -0.225 0.000 1.032 119 K CA 0.198 56.414 56.287 -0.118 0.000 1.004 119 K CB 0.092 32.442 32.500 -0.250 0.000 0.804 119 K HN 0.145 nan 8.250 nan 0.000 0.496 120 F N 0.546 120.525 119.950 0.048 0.000 2.470 120 F HA 0.226 4.753 4.527 0.000 0.000 0.329 120 F C 1.362 177.225 175.800 0.104 0.000 1.072 120 F CA -0.835 57.236 58.000 0.119 0.000 0.989 120 F CB 1.226 40.398 39.000 0.287 0.000 1.193 120 F HN -0.372 nan 8.300 nan 0.000 0.481 121 K N 0.597 121.154 120.400 0.262 0.000 2.352 121 K HA 0.212 4.533 4.320 0.000 0.000 0.194 121 K C 0.007 176.680 176.600 0.122 0.000 1.038 121 K CA 0.332 56.706 56.287 0.144 0.000 1.023 121 K CB 0.181 32.724 32.500 0.072 0.000 0.840 121 K HN 0.274 nan 8.250 nan 0.000 0.519 122 V N 5.190 125.205 119.914 0.169 0.000 2.686 122 V HA 0.103 4.223 4.120 0.000 0.000 0.295 122 V C -2.172 173.963 176.094 0.068 0.000 1.055 122 V CA -1.609 60.709 62.300 0.030 0.000 1.050 122 V CB 0.959 32.754 31.823 -0.047 0.000 0.984 122 V HN 0.089 nan 8.190 nan 0.000 0.482 123 P HA 0.252 nan 4.420 nan 0.000 0.276 123 P C -1.027 176.301 177.300 0.046 0.000 1.235 123 P CA -0.060 63.045 63.100 0.007 0.000 0.772 123 P CB 0.451 32.065 31.700 -0.144 0.000 0.871 124 F N 1.948 121.904 119.950 0.010 0.000 2.440 124 F HA 0.464 4.991 4.527 0.000 0.000 0.328 124 F C 0.592 176.416 175.800 0.040 0.000 1.070 124 F CA -0.640 57.367 58.000 0.012 0.000 1.011 124 F CB 1.769 40.758 39.000 -0.017 0.000 1.226 124 F HN 0.064 nan 8.300 nan 0.000 0.491 125 V N 2.405 122.432 119.914 0.187 0.000 2.735 125 V HA 0.736 4.856 4.120 0.000 0.000 0.310 125 V C -1.372 174.772 176.094 0.083 0.000 1.061 125 V CA -0.488 61.872 62.300 0.101 0.000 0.913 125 V CB 1.424 33.269 31.823 0.036 0.000 1.005 125 V HN 0.879 nan 8.190 nan 0.000 0.428 126 C N 3.967 123.294 119.300 0.045 0.000 2.994 126 C HA 0.842 5.302 4.460 0.000 0.000 0.305 126 C C 0.579 175.562 174.990 -0.011 0.000 1.251 126 C CA -0.440 58.597 59.018 0.030 0.000 1.478 126 C CB 1.627 29.393 27.740 0.043 0.000 1.922 126 C HN 1.213 nan 8.230 nan 0.000 0.472 127 G N 0.843 109.633 108.800 -0.016 0.000 2.420 127 G HA2 0.693 4.653 3.960 0.000 0.000 0.284 127 G HA3 0.693 4.653 3.960 0.000 0.000 0.284 127 G C -0.708 174.178 174.900 -0.024 0.000 1.177 127 G CA 0.182 45.268 45.100 -0.023 0.000 0.841 127 G HN 1.353 nan 8.290 nan 0.000 0.527 128 A N 1.160 123.961 122.820 -0.032 0.000 2.549 128 A HA 0.707 5.027 4.320 0.000 0.000 0.297 128 A C 0.221 177.705 177.584 -0.165 0.000 1.061 128 A CA -0.781 51.211 52.037 -0.075 0.000 0.690 128 A CB 1.562 20.532 19.000 -0.049 0.000 1.287 128 A HN 0.736 nan 8.150 nan 0.000 0.402 129 K N 0.064 120.290 120.400 -0.291 0.000 2.374 129 K HA 0.396 4.716 4.320 0.000 0.000 0.202 129 K C -0.552 175.855 176.600 -0.321 0.000 1.040 129 K CA 0.427 56.321 56.287 -0.656 0.000 1.085 129 K CB 0.369 32.338 32.500 -0.886 0.000 0.873 129 K HN 0.708 nan 8.250 nan 0.000 0.539 130 D N -1.318 118.989 120.400 -0.156 0.000 2.653 130 D HA 0.000 4.640 4.640 0.000 0.000 0.258 130 D C 0.336 176.609 176.300 -0.046 0.000 1.252 130 D CA -0.896 53.059 54.000 -0.075 0.000 0.777 130 D CB 0.492 41.255 40.800 -0.063 0.000 1.339 130 D HN -0.140 nan 8.370 nan 0.000 0.422 131 L N 1.412 122.621 121.223 -0.023 0.000 1.978 131 L HA 0.054 4.394 4.340 0.000 0.000 0.218 131 L C 2.216 179.073 176.870 -0.022 0.000 1.075 131 L CA 3.037 57.868 54.840 -0.014 0.000 0.767 131 L CB -1.227 40.828 42.059 -0.006 0.000 0.890 131 L HN 0.794 nan 8.230 nan 0.000 0.434 132 G N -1.387 107.398 108.800 -0.026 0.000 2.545 132 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 132 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 132 G C 1.472 176.348 174.900 -0.041 0.000 1.218 132 G CA 0.890 45.972 45.100 -0.029 0.000 0.787 132 G HN 0.547 nan 8.290 nan 0.000 0.571 133 E N 0.354 120.523 120.200 -0.050 0.000 2.108 133 E HA -0.222 4.128 4.350 0.000 0.000 0.203 133 E C 2.791 179.350 176.600 -0.070 0.000 1.022 133 E CA 1.419 57.778 56.400 -0.069 0.000 0.823 133 E CB -0.333 29.322 29.700 -0.074 0.000 0.744 133 E HN 0.375 nan 8.360 nan 0.000 0.456 134 A N 0.794 123.585 122.820 -0.048 0.000 1.865 134 A HA -0.205 4.115 4.320 0.000 0.000 0.217 134 A C 2.239 179.809 177.584 -0.023 0.000 1.191 134 A CA 1.611 53.632 52.037 -0.026 0.000 0.623 134 A CB -0.830 18.167 19.000 -0.006 0.000 0.826 134 A HN 0.325 nan 8.150 nan 0.000 0.444 135 L N -1.234 119.975 121.223 -0.024 0.000 2.017 135 L HA -0.216 4.124 4.340 0.000 0.000 0.208 135 L C 2.920 179.767 176.870 -0.039 0.000 1.073 135 L CA 1.630 56.456 54.840 -0.024 0.000 0.745 135 L CB -0.600 41.445 42.059 -0.023 0.000 0.894 135 L HN 0.391 nan 8.230 nan 0.000 0.432 136 R N -0.419 120.048 120.500 -0.055 0.000 2.091 136 R HA -0.148 4.192 4.340 0.000 0.000 0.238 136 R C 2.474 178.716 176.300 -0.097 0.000 1.136 136 R CA 1.133 57.188 56.100 -0.074 0.000 0.959 136 R CB -0.263 29.983 30.300 -0.091 0.000 0.856 136 R HN 0.325 nan 8.270 nan 0.000 0.437 137 R N 0.576 121.009 120.500 -0.111 0.000 2.075 137 R HA -0.035 4.305 4.340 0.000 0.000 0.232 137 R C 2.293 178.572 176.300 -0.036 0.000 1.126 137 R CA 1.121 57.155 56.100 -0.110 0.000 0.963 137 R CB -0.581 29.661 30.300 -0.097 0.000 0.858 137 R HN 0.306 nan 8.270 nan 0.000 0.435 138 I N 1.361 121.929 120.570 -0.004 0.000 2.142 138 I HA -0.294 3.876 4.170 0.000 0.000 0.240 138 I C 2.157 178.276 176.117 0.002 0.000 1.078 138 I CA 1.553 62.879 61.300 0.044 0.000 1.343 138 I CB -0.452 37.580 38.000 0.054 0.000 1.046 138 I HN 0.171 nan 8.210 nan 0.000 0.405 139 N N 1.095 119.773 118.700 -0.038 0.000 2.348 139 N HA -0.255 4.485 4.740 0.000 0.000 0.185 139 N C 1.637 177.120 175.510 -0.045 0.000 1.019 139 N CA 1.379 54.394 53.050 -0.060 0.000 0.880 139 N CB -0.085 38.369 38.487 -0.055 0.000 0.965 139 N HN 0.321 nan 8.380 nan 0.000 0.437 140 E N -1.630 118.549 120.200 -0.036 0.000 2.478 140 E HA 0.130 4.480 4.350 0.000 0.000 0.194 140 E C 0.474 177.057 176.600 -0.028 0.000 1.045 140 E CA 0.400 56.779 56.400 -0.035 0.000 0.868 140 E CB 0.015 29.680 29.700 -0.058 0.000 0.885 140 E HN 0.527 nan 8.360 nan 0.000 0.505 141 G N 0.258 109.067 108.800 0.014 0.000 2.159 141 G HA2 -0.208 3.752 3.960 0.000 0.000 0.170 141 G HA3 -0.208 3.752 3.960 0.000 0.000 0.170 141 G C 0.154 175.130 174.900 0.125 0.000 1.007 141 G CA -0.175 44.972 45.100 0.079 0.000 0.672 141 G HN 0.369 nan 8.290 nan 0.000 0.507 142 A N 0.339 123.228 122.820 0.116 0.000 2.451 142 A HA 0.783 5.103 4.320 0.000 0.000 0.266 142 A C 1.557 179.271 177.584 0.217 0.000 1.119 142 A CA 1.130 53.256 52.037 0.148 0.000 0.786 142 A CB 0.659 19.717 19.000 0.098 0.000 1.061 142 A HN 1.701 nan 8.150 nan 0.000 0.503 143 A N 3.086 126.013 122.820 0.177 0.000 1.930 143 A HA 0.317 4.637 4.320 0.000 0.000 0.215 143 A C 0.975 178.596 177.584 0.063 0.000 1.176 143 A CA 1.557 53.630 52.037 0.060 0.000 0.632 143 A CB -0.142 18.874 19.000 0.025 0.000 0.819 143 A HN 1.065 nan 8.150 nan 0.000 0.445 144 M N -0.909 118.748 119.600 0.095 0.000 2.550 144 M HA 0.677 5.158 4.480 0.000 0.000 0.292 144 M C -2.169 174.174 176.300 0.071 0.000 1.221 144 M CA -0.538 54.797 55.300 0.059 0.000 0.873 144 M CB 1.941 34.540 32.600 -0.001 0.000 1.727 144 M HN 0.067 nan 8.290 nan 0.000 0.459 145 I N 2.732 123.348 120.570 0.077 0.000 2.686 145 I HA 0.563 4.733 4.170 0.000 0.000 0.295 145 I C -1.129 175.058 176.117 0.118 0.000 1.114 145 I CA -0.947 60.401 61.300 0.079 0.000 1.038 145 I CB 2.655 40.703 38.000 0.080 0.000 1.238 145 I HN 0.829 nan 8.210 nan 0.000 0.420 146 R N 1.568 122.110 120.500 0.070 0.000 2.837 146 R HA 0.629 4.969 4.340 0.000 0.000 0.271 146 R C -0.584 175.756 176.300 0.067 0.000 0.993 146 R CA -0.850 55.309 56.100 0.099 0.000 0.931 146 R CB 1.286 31.555 30.300 -0.051 0.000 1.206 146 R HN 0.603 nan 8.270 nan 0.000 0.474 147 T N -1.011 113.610 114.554 0.113 0.000 2.900 147 T HA 0.162 4.512 4.350 0.000 0.000 0.307 147 T C 0.625 175.405 174.700 0.134 0.000 1.065 147 T CA -0.545 61.647 62.100 0.153 0.000 1.105 147 T CB 1.252 70.232 68.868 0.187 0.000 0.979 147 T HN 0.638 nan 8.240 nan 0.000 0.544 148 K N 1.694 122.236 120.400 0.238 0.000 1.991 148 K HA 0.336 4.656 4.320 0.000 0.000 0.208 148 K C 1.379 178.068 176.600 0.149 0.000 1.038 148 K CA 0.739 57.124 56.287 0.165 0.000 0.943 148 K CB -0.936 31.659 32.500 0.157 0.000 0.736 148 K HN 1.066 nan 8.250 nan 0.000 0.440 149 G N 1.665 110.577 108.800 0.186 0.000 2.915 149 G HA2 -0.230 3.730 3.960 0.000 0.000 0.337 149 G HA3 -0.230 3.730 3.960 0.000 0.000 0.337 149 G C -0.784 174.129 174.900 0.022 0.000 1.477 149 G CA -0.467 44.608 45.100 -0.041 0.000 0.916 149 G HN 0.252 nan 8.290 nan 0.000 0.550 150 E N 0.707 120.900 120.200 -0.011 0.000 1.941 150 E HA 0.534 4.884 4.350 0.000 0.000 0.275 150 E C 0.963 177.569 176.600 0.011 0.000 1.113 150 E CA 0.516 56.922 56.400 0.011 0.000 0.878 150 E CB 0.533 30.236 29.700 0.004 0.000 1.070 150 E HN 1.024 nan 8.360 nan 0.000 0.399 151 A N 1.673 124.504 122.820 0.018 0.000 2.477 151 A HA 0.455 4.775 4.320 0.000 0.000 0.246 151 A C 1.390 178.984 177.584 0.018 0.000 1.078 151 A CA 0.671 52.717 52.037 0.015 0.000 0.770 151 A CB 0.054 19.060 19.000 0.010 0.000 1.011 151 A HN 0.754 nan 8.150 nan 0.000 0.494 152 G N 1.480 110.292 108.800 0.020 0.000 2.199 152 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 152 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 152 G C 1.007 175.918 174.900 0.018 0.000 0.982 152 G CA 1.400 46.514 45.100 0.022 0.000 0.632 152 G HN 1.808 nan 8.290 nan 0.000 0.529 153 T N -1.667 112.895 114.554 0.013 0.000 2.985 153 T HA 0.371 4.721 4.350 0.000 0.000 0.266 153 T C 2.595 177.299 174.700 0.007 0.000 1.076 153 T CA 1.681 63.786 62.100 0.009 0.000 1.135 153 T CB -0.100 68.770 68.868 0.004 0.000 0.890 153 T HN 2.217 nan 8.240 nan 0.000 0.480 154 G N 1.371 110.176 108.800 0.007 0.000 2.143 154 G HA2 -0.211 3.750 3.960 0.000 0.000 0.248 154 G HA3 -0.211 3.750 3.960 0.000 0.000 0.248 154 G C -0.318 174.581 174.900 -0.002 0.000 0.991 154 G CA 0.168 45.271 45.100 0.005 0.000 0.689 154 G HN 0.710 nan 8.290 nan 0.000 0.522 155 D N 0.034 120.430 120.400 -0.007 0.000 2.425 155 D HA 0.493 5.133 4.640 0.000 0.000 0.240 155 D C 1.723 178.006 176.300 -0.028 0.000 1.080 155 D CA 0.020 54.011 54.000 -0.015 0.000 0.836 155 D CB 1.555 42.346 40.800 -0.016 0.000 1.125 155 D HN 0.379 nan 8.370 nan 0.000 0.525 156 V N 1.969 121.866 119.914 -0.029 0.000 2.759 156 V HA -0.158 3.962 4.120 0.000 0.000 0.256 156 V C 2.031 178.087 176.094 -0.062 0.000 1.080 156 V CA 1.362 63.638 62.300 -0.041 0.000 1.101 156 V CB -1.063 30.741 31.823 -0.033 0.000 0.698 156 V HN 0.465 nan 8.190 nan 0.000 0.477 157 S N 0.670 116.338 115.700 -0.053 0.000 2.393 157 S HA -0.322 4.148 4.470 0.000 0.000 0.234 157 S C 1.859 176.397 174.600 -0.103 0.000 1.064 157 S CA 2.154 60.319 58.200 -0.058 0.000 1.088 157 S CB -0.505 62.670 63.200 -0.042 0.000 0.939 157 S HN 0.726 nan 8.310 nan 0.000 0.448 158 E N 1.435 121.550 120.200 -0.142 0.000 2.005 158 E HA 0.005 4.355 4.350 0.000 0.000 0.191 158 E C 2.652 178.971 176.600 -0.469 0.000 0.987 158 E CA 1.075 57.299 56.400 -0.293 0.000 0.814 158 E CB -0.955 28.593 29.700 -0.254 0.000 0.772 158 E HN 0.445 nan 8.360 nan 0.000 0.453 159 A N 1.687 124.320 122.820 -0.312 0.000 1.894 159 A HA -0.279 4.041 4.320 0.000 0.000 0.220 159 A C 2.555 180.051 177.584 -0.147 0.000 1.237 159 A CA 3.279 55.192 52.037 -0.206 0.000 0.660 159 A CB -1.447 17.509 19.000 -0.074 0.000 0.835 159 A HN 0.244 nan 8.150 nan 0.000 0.461 160 V N 0.336 120.184 119.914 -0.109 0.000 2.233 160 V HA -0.346 3.774 4.120 0.000 0.000 0.247 160 V C 2.357 178.427 176.094 -0.041 0.000 1.050 160 V CA 3.192 65.457 62.300 -0.058 0.000 1.010 160 V CB -1.055 30.741 31.823 -0.046 0.000 0.637 160 V HN 0.758 nan 8.190 nan 0.000 0.444 161 K N -0.880 119.480 120.400 -0.068 0.000 2.127 161 K HA -0.350 3.970 4.320 0.000 0.000 0.212 161 K C 2.129 178.786 176.600 0.096 0.000 1.050 161 K CA 2.624 58.906 56.287 -0.009 0.000 0.929 161 K CB -0.615 31.868 32.500 -0.029 0.000 0.715 161 K HN 0.752 nan 8.250 nan 0.000 0.457 162 H N 0.540 119.613 119.070 0.006 0.000 2.253 162 H HA -0.146 4.410 4.556 0.000 0.000 0.296 162 H C 2.205 177.538 175.328 0.008 0.000 1.074 162 H CA 1.632 57.685 56.048 0.009 0.000 1.263 162 H CB -0.764 29.005 29.762 0.011 0.000 1.363 162 H HN 0.299 nan 8.280 nan 0.000 0.489 163 I N 0.961 121.622 120.570 0.151 0.000 2.236 163 I HA -0.316 3.854 4.170 0.000 0.000 0.249 163 I C 2.510 178.657 176.117 0.050 0.000 1.102 163 I CA 1.381 62.727 61.300 0.076 0.000 1.365 163 I CB -0.094 37.929 38.000 0.038 0.000 1.051 163 I HN 0.105 nan 8.210 nan 0.000 0.420 164 R N -0.218 120.310 120.500 0.046 0.000 2.082 164 R HA -0.240 4.100 4.340 0.000 0.000 0.234 164 R C 2.490 178.813 176.300 0.038 0.000 1.136 164 R CA 1.984 58.104 56.100 0.032 0.000 0.935 164 R CB -0.593 29.723 30.300 0.026 0.000 0.842 164 R HN 0.302 nan 8.270 nan 0.000 0.430 165 R N 1.103 121.636 120.500 0.055 0.000 2.083 165 R HA -0.100 4.240 4.340 0.000 0.000 0.237 165 R C 2.240 178.558 176.300 0.030 0.000 1.137 165 R CA 1.489 57.615 56.100 0.044 0.000 0.951 165 R CB -0.530 29.802 30.300 0.054 0.000 0.851 165 R HN 0.203 nan 8.270 nan 0.000 0.434 166 I N -0.255 120.335 120.570 0.034 0.000 2.151 166 I HA -0.332 3.838 4.170 0.000 0.000 0.243 166 I C 2.004 178.134 176.117 0.022 0.000 1.080 166 I CA 1.975 63.289 61.300 0.023 0.000 1.339 166 I CB -0.519 37.498 38.000 0.029 0.000 1.039 166 I HN 0.311 nan 8.210 nan 0.000 0.409 167 T N -0.165 114.404 114.554 0.025 0.000 2.746 167 T HA -0.219 4.131 4.350 0.000 0.000 0.267 167 T C 1.854 176.564 174.700 0.017 0.000 1.039 167 T CA 1.395 63.507 62.100 0.020 0.000 1.142 167 T CB -0.220 68.659 68.868 0.017 0.000 0.866 167 T HN 0.402 nan 8.240 nan 0.000 0.444 168 E N 0.883 121.094 120.200 0.018 0.000 2.051 168 E HA -0.182 4.168 4.350 0.000 0.000 0.192 168 E C 2.122 178.730 176.600 0.013 0.000 0.991 168 E CA 1.252 57.661 56.400 0.015 0.000 0.799 168 E CB -0.018 29.692 29.700 0.017 0.000 0.748 168 E HN 0.566 nan 8.360 nan 0.000 0.449 169 E N 0.434 120.641 120.200 0.013 0.000 2.017 169 E HA -0.167 4.183 4.350 0.000 0.000 0.193 169 E C 2.329 178.934 176.600 0.008 0.000 0.997 169 E CA 1.092 57.497 56.400 0.009 0.000 0.804 169 E CB -0.134 29.570 29.700 0.006 0.000 0.757 169 E HN 0.266 nan 8.360 nan 0.000 0.448 170 I N 1.227 121.803 120.570 0.010 0.000 2.121 170 I HA -0.428 3.742 4.170 0.000 0.000 0.243 170 I C 2.579 178.702 176.117 0.010 0.000 1.047 170 I CA 1.700 63.007 61.300 0.011 0.000 1.308 170 I CB -0.269 37.741 38.000 0.015 0.000 1.015 170 I HN 0.104 nan 8.210 nan 0.000 0.410 171 K N 0.878 121.284 120.400 0.011 0.000 1.973 171 K HA -0.189 4.131 4.320 0.000 0.000 0.210 171 K C 2.192 178.797 176.600 0.009 0.000 1.045 171 K CA 1.618 57.911 56.287 0.010 0.000 0.937 171 K CB -0.330 32.176 32.500 0.011 0.000 0.721 171 K HN 0.265 nan 8.250 nan 0.000 0.438 172 A N 1.167 123.992 122.820 0.008 0.000 1.870 172 A HA -0.309 4.011 4.320 0.000 0.000 0.219 172 A C 2.555 180.142 177.584 0.006 0.000 1.224 172 A CA 2.242 54.283 52.037 0.007 0.000 0.650 172 A CB -1.536 17.468 19.000 0.007 0.000 0.836 172 A HN 0.668 nan 8.150 nan 0.000 0.454 173 C N -1.251 118.052 119.300 0.005 0.000 2.401 173 C HA -0.163 4.297 4.460 0.000 0.000 0.276 173 C C 2.844 177.837 174.990 0.004 0.000 1.233 173 C CA 1.344 60.364 59.018 0.003 0.000 1.753 173 C CB -1.523 26.218 27.740 0.002 0.000 2.029 173 C HN 0.794 nan 8.230 nan 0.000 0.478 174 Q N 0.450 120.254 119.800 0.005 0.000 1.967 174 Q HA -0.247 4.093 4.340 0.000 0.000 0.210 174 Q C 1.143 177.146 176.000 0.006 0.000 1.005 174 Q CA 1.685 57.491 55.803 0.006 0.000 0.862 174 Q CB -0.241 28.502 28.738 0.008 0.000 0.939 174 Q HN 0.690 nan 8.270 nan 0.000 0.417 175 Q N 1.455 121.258 119.800 0.006 0.000 3.047 175 Q HA 0.173 4.513 4.340 0.000 0.000 0.273 175 Q C -0.330 175.673 176.000 0.004 0.000 1.243 175 Q CA -0.112 55.694 55.803 0.005 0.000 0.929 175 Q CB -0.538 28.203 28.738 0.006 0.000 1.721 175 Q HN 0.313 nan 8.270 nan 0.000 0.471 176 L N -3.808 117.418 121.223 0.004 0.000 2.277 176 L HA 0.544 4.884 4.340 0.000 0.000 0.254 176 L C -0.018 176.854 176.870 0.002 0.000 1.044 176 L CA -1.082 53.760 54.840 0.003 0.000 0.842 176 L CB 1.861 43.921 42.059 0.002 0.000 1.422 176 L HN -0.142 nan 8.230 nan 0.000 0.422 177 K N 0.139 120.540 120.400 0.002 0.000 2.157 177 K HA 0.136 4.456 4.320 0.000 0.000 0.207 177 K C 0.717 177.318 176.600 0.001 0.000 1.030 177 K CA 0.715 57.002 56.287 0.002 0.000 0.965 177 K CB 0.337 32.838 32.500 0.002 0.000 0.877 177 K HN 0.706 nan 8.250 nan 0.000 0.460 178 S N 0.512 116.212 115.700 0.000 0.000 2.565 178 S HA 0.100 4.570 4.470 0.000 0.000 0.290 178 S C 0.773 175.372 174.600 -0.001 0.000 1.150 178 S CA -0.491 57.709 58.200 -0.000 0.000 1.058 178 S CB 1.700 64.900 63.200 -0.000 0.000 1.032 178 S HN 0.237 nan 8.310 nan 0.000 0.510 179 E N 1.968 122.168 120.200 -0.001 0.000 2.171 179 E HA -0.208 4.143 4.350 0.000 0.000 0.197 179 E C 0.658 177.256 176.600 -0.003 0.000 0.997 179 E CA 1.707 58.106 56.400 -0.002 0.000 0.810 179 E CB -0.001 29.698 29.700 -0.002 0.000 0.738 179 E HN 0.800 nan 8.360 nan 0.000 0.467 180 D N -0.107 120.291 120.400 -0.002 0.000 2.137 180 D HA -0.115 4.525 4.640 0.000 0.000 0.202 180 D C 1.483 177.781 176.300 -0.002 0.000 0.970 180 D CA 0.760 54.759 54.000 -0.002 0.000 0.837 180 D CB 0.039 40.838 40.800 -0.002 0.000 0.981 180 D HN 0.054 nan 8.370 nan 0.000 0.475 181 D N -0.047 120.352 120.400 -0.002 0.000 2.133 181 D HA -0.168 4.472 4.640 0.000 0.000 0.192 181 D C 2.080 178.378 176.300 -0.002 0.000 1.001 181 D CA 0.840 54.839 54.000 -0.001 0.000 0.844 181 D CB -0.194 40.606 40.800 -0.001 0.000 0.944 181 D HN 0.292 nan 8.370 nan 0.000 0.447 182 I N 0.844 121.413 120.570 -0.002 0.000 2.163 182 I HA -0.252 3.918 4.170 0.000 0.000 0.240 182 I C 2.554 178.669 176.117 -0.005 0.000 1.081 182 I CA 1.018 62.316 61.300 -0.003 0.000 1.353 182 I CB -0.390 37.608 38.000 -0.004 0.000 1.054 182 I HN -0.074 nan 8.210 nan 0.000 0.407 183 A N 1.006 123.823 122.820 -0.005 0.000 1.909 183 A HA -0.359 3.961 4.320 0.000 0.000 0.221 183 A C 2.318 179.898 177.584 -0.006 0.000 1.223 183 A CA 2.439 54.473 52.037 -0.006 0.000 0.658 183 A CB -0.826 18.171 19.000 -0.005 0.000 0.831 183 A HN 0.369 nan 8.150 nan 0.000 0.462 184 K N -0.991 119.406 120.400 -0.004 0.000 1.987 184 K HA -0.151 4.169 4.320 0.000 0.000 0.216 184 K C 1.936 178.533 176.600 -0.005 0.000 1.051 184 K CA 1.839 58.124 56.287 -0.004 0.000 0.942 184 K CB -0.602 31.896 32.500 -0.003 0.000 0.722 184 K HN 0.350 nan 8.250 nan 0.000 0.444 185 V N 1.282 121.193 119.914 -0.005 0.000 2.392 185 V HA -0.292 3.829 4.120 0.000 0.000 0.249 185 V C 2.353 178.443 176.094 -0.008 0.000 1.059 185 V CA 2.010 64.307 62.300 -0.005 0.000 1.051 185 V CB -0.856 30.965 31.823 -0.005 0.000 0.658 185 V HN 0.404 nan 8.190 nan 0.000 0.455 186 A N 0.350 123.165 122.820 -0.009 0.000 1.858 186 A HA -0.249 4.071 4.320 0.000 0.000 0.216 186 A C 2.193 179.771 177.584 -0.011 0.000 1.190 186 A CA 1.944 53.974 52.037 -0.011 0.000 0.617 186 A CB -0.486 18.506 19.000 -0.012 0.000 0.827 186 A HN 0.658 nan 8.150 nan 0.000 0.443 187 E N -0.266 119.929 120.200 -0.009 0.000 2.077 187 E HA -0.221 4.129 4.350 0.000 0.000 0.193 187 E C 1.983 178.579 176.600 -0.007 0.000 0.989 187 E CA 1.282 57.678 56.400 -0.007 0.000 0.800 187 E CB -0.250 29.447 29.700 -0.005 0.000 0.746 187 E HN 0.751 nan 8.360 nan 0.000 0.452 188 E N 1.052 121.249 120.200 -0.006 0.000 2.021 188 E HA -0.207 4.143 4.350 0.000 0.000 0.200 188 E C 2.067 178.662 176.600 -0.008 0.000 1.015 188 E CA 1.946 58.342 56.400 -0.006 0.000 0.824 188 E CB -0.165 29.532 29.700 -0.005 0.000 0.762 188 E HN 0.335 nan 8.360 nan 0.000 0.454 189 M N 0.154 119.747 119.600 -0.010 0.000 2.696 189 M HA 0.171 4.651 4.480 0.000 0.000 0.220 189 M C -0.670 175.620 176.300 -0.017 0.000 1.133 189 M CA 0.472 55.764 55.300 -0.014 0.000 1.016 189 M CB -0.211 32.379 32.600 -0.016 0.000 1.740 189 M HN -0.097 nan 8.290 nan 0.000 0.502 190 R N -0.770 119.723 120.500 -0.013 0.000 3.127 190 R HA -0.082 4.258 4.340 0.000 0.000 0.247 190 R C -1.423 174.867 176.300 -0.017 0.000 0.896 190 R CA 0.321 56.414 56.100 -0.012 0.000 0.624 190 R CB -2.614 27.680 30.300 -0.009 0.000 1.154 190 R HN 0.409 nan 8.270 nan 0.000 0.474 191 V N -0.096 119.807 119.914 -0.018 0.000 3.048 191 V HA 0.430 4.550 4.120 0.000 0.000 0.303 191 V C -2.175 173.905 176.094 -0.024 0.000 1.214 191 V CA -2.226 60.059 62.300 -0.024 0.000 0.984 191 V CB 2.654 34.460 31.823 -0.028 0.000 1.054 191 V HN 0.028 nan 8.190 nan 0.000 0.430 192 P HA 0.026 nan 4.420 nan 0.000 0.264 192 P C 1.072 178.355 177.300 -0.028 0.000 1.183 192 P CA 0.167 63.249 63.100 -0.030 0.000 0.763 192 P CB 0.517 32.193 31.700 -0.040 0.000 0.807 193 V N 1.588 121.489 119.914 -0.022 0.000 2.546 193 V HA -0.279 3.841 4.120 0.000 0.000 0.254 193 V C 1.892 177.973 176.094 -0.022 0.000 1.076 193 V CA 2.230 64.519 62.300 -0.019 0.000 1.087 193 V CB -1.942 29.872 31.823 -0.015 0.000 0.674 193 V HN 0.605 nan 8.190 nan 0.000 0.470 194 S N 0.724 116.407 115.700 -0.028 0.000 2.368 194 S HA -0.119 4.351 4.470 0.000 0.000 0.225 194 S C 1.948 176.525 174.600 -0.037 0.000 1.030 194 S CA 1.719 59.900 58.200 -0.033 0.000 0.999 194 S CB -0.724 62.451 63.200 -0.041 0.000 0.844 194 S HN 0.581 nan 8.310 nan 0.000 0.459 195 L N 0.839 122.035 121.223 -0.045 0.000 1.948 195 L HA -0.007 4.333 4.340 0.000 0.000 0.212 195 L C 2.726 179.581 176.870 -0.024 0.000 1.074 195 L CA 1.603 56.417 54.840 -0.043 0.000 0.753 195 L CB -0.683 41.346 42.059 -0.050 0.000 0.888 195 L HN 0.318 nan 8.230 nan 0.000 0.432 196 L N 0.024 121.235 121.223 -0.020 0.000 2.085 196 L HA -0.373 3.967 4.340 0.000 0.000 0.218 196 L C 2.746 179.611 176.870 -0.008 0.000 1.080 196 L CA 1.777 56.610 54.840 -0.012 0.000 0.776 196 L CB -0.274 41.778 42.059 -0.012 0.000 0.891 196 L HN 0.256 nan 8.230 nan 0.000 0.437 197 K N -0.615 119.779 120.400 -0.011 0.000 2.057 197 K HA -0.206 4.114 4.320 0.000 0.000 0.207 197 K C 1.668 178.266 176.600 -0.004 0.000 1.049 197 K CA 1.848 58.131 56.287 -0.007 0.000 0.931 197 K CB -0.100 32.394 32.500 -0.010 0.000 0.714 197 K HN 0.443 nan 8.250 nan 0.000 0.440 198 D N 0.129 120.525 120.400 -0.007 0.000 2.219 198 D HA -0.114 4.526 4.640 0.000 0.000 0.205 198 D C 1.879 178.185 176.300 0.010 0.000 0.970 198 D CA 0.659 54.660 54.000 0.000 0.000 0.851 198 D CB -0.012 40.785 40.800 -0.005 0.000 0.943 198 D HN 0.009 nan 8.370 nan 0.000 0.488 199 V N 1.156 121.075 119.914 0.008 0.000 2.244 199 V HA -0.203 3.917 4.120 0.000 0.000 0.244 199 V C 2.692 178.794 176.094 0.014 0.000 1.042 199 V CA 1.115 63.424 62.300 0.014 0.000 1.006 199 V CB -0.569 31.261 31.823 0.011 0.000 0.641 199 V HN 0.164 nan 8.190 nan 0.000 0.446 200 L N 0.063 121.291 121.223 0.009 0.000 2.013 200 L HA -0.255 4.085 4.340 0.000 0.000 0.212 200 L C 2.606 179.482 176.870 0.010 0.000 1.073 200 L CA 2.300 57.145 54.840 0.009 0.000 0.753 200 L CB -0.740 41.322 42.059 0.005 0.000 0.890 200 L HN 0.468 nan 8.230 nan 0.000 0.432 201 E N 0.693 120.899 120.200 0.009 0.000 2.204 201 E HA -0.217 4.133 4.350 0.000 0.000 0.195 201 E C 1.756 178.366 176.600 0.015 0.000 0.990 201 E CA 1.191 57.598 56.400 0.011 0.000 0.821 201 E CB 0.220 29.926 29.700 0.009 0.000 0.750 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 K N -1.453 118.958 120.400 0.019 0.000 2.360 202 K HA 0.187 4.507 4.320 0.000 0.000 0.196 202 K C 0.910 177.525 176.600 0.025 0.000 1.049 202 K CA 0.456 56.758 56.287 0.024 0.000 1.049 202 K CB 1.099 33.618 32.500 0.031 0.000 0.881 202 K HN 0.202 nan 8.250 nan 0.000 0.542 203 G N 2.685 111.498 108.800 0.021 0.000 2.168 203 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 203 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 203 G C -0.265 174.650 174.900 0.025 0.000 0.997 203 G CA 1.371 46.484 45.100 0.021 0.000 0.708 203 G HN 0.412 nan 8.290 nan 0.000 0.520 204 K N -1.379 119.039 120.400 0.030 0.000 2.587 204 K HA 0.670 4.990 4.320 0.000 0.000 0.276 204 K C 0.013 176.640 176.600 0.045 0.000 0.956 204 K CA -1.381 54.929 56.287 0.037 0.000 0.857 204 K CB 0.809 33.333 32.500 0.041 0.000 1.431 204 K HN 0.161 nan 8.250 nan 0.000 0.420 205 L N 1.452 122.706 121.223 0.052 0.000 2.492 205 L HA 0.153 4.493 4.340 0.000 0.000 0.280 205 L C -1.475 175.446 176.870 0.085 0.000 1.240 205 L CA -1.525 53.353 54.840 0.064 0.000 0.831 205 L CB 0.001 42.103 42.059 0.073 0.000 1.100 205 L HN 0.649 nan 8.230 nan 0.000 0.505 206 P HA -0.039 nan 4.420 nan 0.000 0.237 206 P C -0.139 177.271 177.300 0.183 0.000 1.178 206 P CA 0.476 63.668 63.100 0.152 0.000 0.766 206 P CB 0.045 31.859 31.700 0.189 0.000 0.876 207 V N -4.727 115.284 119.914 0.162 0.000 3.103 207 V HA 0.510 4.630 4.120 0.000 0.000 0.318 207 V C 0.056 176.226 176.094 0.127 0.000 1.114 207 V CA -1.455 60.930 62.300 0.142 0.000 1.020 207 V CB 1.671 33.587 31.823 0.155 0.000 1.085 207 V HN -0.330 nan 8.190 nan 0.000 0.446 208 V N 1.845 121.835 119.914 0.128 0.000 2.715 208 V HA 0.309 4.429 4.120 0.000 0.000 0.299 208 V C 0.216 176.449 176.094 0.232 0.000 1.054 208 V CA -0.033 62.382 62.300 0.192 0.000 1.077 208 V CB 0.452 32.410 31.823 0.224 0.000 0.972 208 V HN 0.966 nan 8.190 nan 0.000 0.484 209 N N 2.941 121.806 118.700 0.274 0.000 2.569 209 N HA 0.418 5.158 4.740 0.000 0.000 0.254 209 N C -1.094 174.631 175.510 0.359 0.000 1.004 209 N CA -0.398 52.807 53.050 0.259 0.000 0.904 209 N CB 0.490 39.062 38.487 0.142 0.000 1.165 209 N HN 0.424 nan 8.380 nan 0.000 0.513 210 F N 1.073 121.087 119.950 0.107 0.000 2.368 210 F HA 0.660 5.187 4.527 0.000 0.000 0.315 210 F C 1.035 176.919 175.800 0.141 0.000 1.145 210 F CA -1.158 56.926 58.000 0.140 0.000 1.095 210 F CB 0.839 40.013 39.000 0.289 0.000 1.286 210 F HN 0.366 nan 8.300 nan 0.000 0.530 211 A N 0.734 123.713 122.820 0.265 0.000 2.317 211 A HA 0.873 5.193 4.320 0.000 0.000 0.327 211 A C -1.002 176.741 177.584 0.265 0.000 1.178 211 A CA -0.139 52.003 52.037 0.175 0.000 0.817 211 A CB 0.560 19.586 19.000 0.043 0.000 1.189 211 A HN 1.001 nan 8.150 nan 0.000 0.489 212 A N 0.928 123.845 122.820 0.162 0.000 2.572 212 A HA 0.875 5.195 4.320 0.000 0.000 0.295 212 A C 0.151 177.766 177.584 0.052 0.000 1.072 212 A CA -0.035 52.075 52.037 0.121 0.000 0.691 212 A CB 0.989 19.956 19.000 -0.056 0.000 1.291 212 A HN 2.805 nan 8.150 nan 0.000 0.404 213 G N -0.342 108.485 108.800 0.045 0.000 3.421 213 G HA2 0.497 4.457 3.960 0.000 0.000 0.656 213 G HA3 0.497 4.457 3.960 0.000 0.000 0.656 213 G C 1.276 176.181 174.900 0.009 0.000 1.007 213 G CA 0.981 46.094 45.100 0.021 0.000 0.811 213 G HN 2.974 nan 8.290 nan 0.000 0.433 214 G N -0.831 107.977 108.800 0.013 0.000 2.148 214 G HA2 0.077 4.037 3.960 0.000 0.000 0.203 214 G HA3 0.077 4.037 3.960 0.000 0.000 0.203 214 G C 0.366 175.267 174.900 0.002 0.000 0.993 214 G CA 0.314 45.413 45.100 -0.000 0.000 0.661 214 G HN 1.894 nan 8.290 nan 0.000 0.518 215 V N 0.970 120.894 119.914 0.017 0.000 2.368 215 V HA 0.656 4.776 4.120 0.000 0.000 0.266 215 V C 1.050 177.151 176.094 0.011 0.000 1.045 215 V CA 0.794 63.101 62.300 0.013 0.000 0.899 215 V CB 1.028 32.866 31.823 0.025 0.000 1.006 215 V HN 0.917 nan 8.190 nan 0.000 0.470 216 A N 4.001 126.822 122.820 0.001 0.000 2.312 216 A HA 0.404 4.724 4.320 0.000 0.000 0.215 216 A C 0.919 178.496 177.584 -0.011 0.000 1.256 216 A CA 0.657 52.692 52.037 -0.004 0.000 0.966 216 A CB 0.520 19.519 19.000 -0.002 0.000 1.053 216 A HN 0.749 nan 8.150 nan 0.000 0.510 217 T N -4.198 110.350 114.554 -0.010 0.000 2.900 217 T HA 0.547 4.897 4.350 0.000 0.000 0.295 217 T C -2.499 172.196 174.700 -0.009 0.000 1.044 217 T CA -1.700 60.393 62.100 -0.011 0.000 0.995 217 T CB 2.127 70.990 68.868 -0.008 0.000 1.072 217 T HN -0.153 nan 8.240 nan 0.000 0.473 218 P HA -0.157 nan 4.420 nan 0.000 0.216 218 P C 1.764 179.069 177.300 0.008 0.000 1.157 218 P CA 2.058 65.158 63.100 0.000 0.000 0.880 218 P CB -0.257 31.445 31.700 0.004 0.000 0.791 219 A N -0.272 122.552 122.820 0.007 0.000 1.927 219 A HA -0.283 4.037 4.320 0.000 0.000 0.220 219 A C 2.019 179.605 177.584 0.003 0.000 1.185 219 A CA 2.454 54.496 52.037 0.010 0.000 0.639 219 A CB -1.499 17.504 19.000 0.005 0.000 0.820 219 A HN 0.133 nan 8.150 nan 0.000 0.451 220 D N -0.171 120.226 120.400 -0.005 0.000 2.084 220 D HA -0.017 4.623 4.640 0.000 0.000 0.196 220 D C 2.356 178.641 176.300 -0.024 0.000 0.985 220 D CA 1.605 55.597 54.000 -0.014 0.000 0.826 220 D CB -0.720 40.072 40.800 -0.013 0.000 0.978 220 D HN 0.403 nan 8.370 nan 0.000 0.456 221 A N 1.364 124.171 122.820 -0.022 0.000 1.869 221 A HA -0.234 4.086 4.320 0.000 0.000 0.218 221 A C 2.353 179.902 177.584 -0.059 0.000 1.203 221 A CA 3.206 55.218 52.037 -0.041 0.000 0.638 221 A CB -1.129 17.854 19.000 -0.028 0.000 0.831 221 A HN 0.268 nan 8.150 nan 0.000 0.450 222 A N -0.722 122.093 122.820 -0.007 0.000 1.883 222 A HA -0.092 4.228 4.320 0.000 0.000 0.217 222 A C 2.157 179.721 177.584 -0.034 0.000 1.186 222 A CA 1.930 53.988 52.037 0.034 0.000 0.624 222 A CB -0.750 18.315 19.000 0.108 0.000 0.822 222 A HN 1.019 nan 8.150 nan 0.000 0.444 223 L N -0.429 120.779 121.223 -0.025 0.000 2.129 223 L HA -0.145 4.195 4.340 0.000 0.000 0.212 223 L C 2.100 178.920 176.870 -0.084 0.000 1.087 223 L CA 1.768 56.586 54.840 -0.037 0.000 0.757 223 L CB -0.360 41.685 42.059 -0.023 0.000 0.896 223 L HN 0.412 nan 8.230 nan 0.000 0.434 224 L N -1.670 119.484 121.223 -0.114 0.000 2.270 224 L HA -0.086 4.254 4.340 0.000 0.000 0.210 224 L C 2.294 179.023 176.870 -0.235 0.000 1.104 224 L CA 0.332 55.091 54.840 -0.135 0.000 0.804 224 L CB -0.329 41.667 42.059 -0.106 0.000 0.937 224 L HN 0.315 nan 8.230 nan 0.000 0.450 225 M N -0.829 118.536 119.600 -0.392 0.000 2.134 225 M HA -0.126 4.354 4.480 0.000 0.000 0.262 225 M C 2.174 178.078 176.300 -0.659 0.000 1.076 225 M CA 1.428 56.291 55.300 -0.729 0.000 1.143 225 M CB -1.169 30.555 32.600 -1.459 0.000 1.346 225 M HN 0.243 nan 8.290 nan 0.000 0.421 226 Q N 0.351 119.873 119.800 -0.464 0.000 2.217 226 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 226 Q C 2.063 178.004 176.000 -0.099 0.000 0.988 226 Q CA 1.246 56.977 55.803 -0.121 0.000 0.878 226 Q CB -0.400 28.350 28.738 0.021 0.000 0.909 226 Q HN 0.517 nan 8.270 nan 0.000 0.424 227 L N -1.445 119.701 121.223 -0.127 0.000 2.492 227 L HA -0.012 4.328 4.340 0.000 0.000 0.223 227 L C 1.360 178.184 176.870 -0.077 0.000 1.132 227 L CA 0.808 55.601 54.840 -0.078 0.000 0.850 227 L CB 0.126 42.146 42.059 -0.065 0.000 0.966 227 L HN 0.500 nan 8.230 nan 0.000 0.454 228 G N -1.916 106.808 108.800 -0.126 0.000 2.480 228 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 228 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 228 G C 0.339 175.173 174.900 -0.111 0.000 1.004 228 G CA -0.168 44.877 45.100 -0.092 0.000 0.696 228 G HN 0.203 nan 8.290 nan 0.000 0.478 229 C N 1.839 121.051 119.300 -0.148 0.000 2.741 229 C HA 0.406 4.866 4.460 0.000 0.000 0.403 229 C C 1.309 176.160 174.990 -0.231 0.000 1.282 229 C CA 0.521 59.449 59.018 -0.150 0.000 2.053 229 C CB 0.604 28.247 27.740 -0.162 0.000 2.731 229 C HN 0.461 nan 8.230 nan 0.000 0.680 230 D N 0.063 120.323 120.400 -0.233 0.000 2.349 230 D HA 0.327 4.967 4.640 0.000 0.000 0.214 230 D C 0.779 176.659 176.300 -0.701 0.000 1.063 230 D CA 0.809 54.656 54.000 -0.255 0.000 0.847 230 D CB 0.413 41.228 40.800 0.024 0.000 0.933 230 D HN 0.904 nan 8.370 nan 0.000 0.513 231 G N -0.844 107.294 108.800 -1.104 0.000 2.321 231 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 231 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 231 G C -1.935 172.272 174.900 -1.156 0.000 1.385 231 G CA -0.683 43.421 45.100 -1.660 0.000 0.856 231 G HN -0.065 nan 8.290 nan 0.000 0.584 232 V N 0.230 119.785 119.914 -0.599 0.000 2.577 232 V HA 0.592 4.712 4.120 0.000 0.000 0.303 232 V C -1.059 175.047 176.094 0.021 0.000 1.042 232 V CA -0.638 61.585 62.300 -0.129 0.000 0.872 232 V CB 1.656 33.405 31.823 -0.123 0.000 0.998 232 V HN 0.613 nan 8.190 nan 0.000 0.423 233 F N 3.899 123.938 119.950 0.148 0.000 2.404 233 F HA 0.554 5.081 4.527 0.000 0.000 0.358 233 F C 0.330 176.162 175.800 0.054 0.000 1.120 233 F CA -0.247 57.819 58.000 0.109 0.000 1.144 233 F CB 1.520 40.576 39.000 0.095 0.000 1.133 233 F HN 0.176 nan 8.300 nan 0.000 0.495 234 V N 2.678 122.695 119.914 0.171 0.000 2.834 234 V HA 0.879 4.999 4.120 0.000 0.000 0.313 234 V C 0.362 176.552 176.094 0.160 0.000 1.060 234 V CA -0.617 61.760 62.300 0.128 0.000 0.989 234 V CB 1.747 33.605 31.823 0.057 0.000 1.041 234 V HN 0.853 nan 8.190 nan 0.000 0.459 235 G N 0.439 109.319 108.800 0.133 0.000 2.680 235 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 235 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 235 G C -0.413 174.561 174.900 0.123 0.000 1.355 235 G CA -0.536 44.647 45.100 0.139 0.000 0.903 235 G HN 0.713 nan 8.290 nan 0.000 0.474 236 S N -1.492 114.310 115.700 0.170 0.000 2.806 236 S HA 0.151 4.621 4.470 0.000 0.000 0.334 236 S C 1.278 175.931 174.600 0.087 0.000 1.226 236 S CA 0.809 59.104 58.200 0.158 0.000 1.017 236 S CB -0.025 63.273 63.200 0.164 0.000 0.712 236 S HN 1.490 nan 8.310 nan 0.000 0.491 237 G N 4.895 113.732 108.800 0.061 0.000 4.198 237 G HA2 0.347 4.307 3.960 0.000 0.000 0.282 237 G HA3 0.347 4.307 3.960 0.000 0.000 0.282 237 G C 0.896 175.804 174.900 0.012 0.000 1.262 237 G CA -0.462 44.674 45.100 0.061 0.000 1.473 237 G HN 0.783 nan 8.290 nan 0.000 0.624 238 I N -0.224 120.333 120.570 -0.021 0.000 2.163 238 I HA -0.179 3.991 4.170 0.000 0.000 0.243 238 I C 1.974 177.935 176.117 -0.260 0.000 1.085 238 I CA 1.368 62.557 61.300 -0.186 0.000 1.347 238 I CB -0.012 37.793 38.000 -0.325 0.000 1.044 238 I HN 0.324 nan 8.210 nan 0.000 0.408 239 F N 0.442 120.398 119.950 0.010 0.000 2.558 239 F HA -0.009 4.518 4.527 0.000 0.000 0.298 239 F C 1.895 177.699 175.800 0.007 0.000 1.119 239 F CA 0.810 58.815 58.000 0.007 0.000 1.451 239 F CB -0.258 38.746 39.000 0.007 0.000 1.091 239 F HN -0.146 nan 8.300 nan 0.000 0.563 240 K N 0.522 121.006 120.400 0.140 0.000 2.551 240 K HA 0.086 4.406 4.320 0.000 0.000 0.204 240 K C 0.770 177.394 176.600 0.039 0.000 1.033 240 K CA 0.091 56.427 56.287 0.082 0.000 1.187 240 K CB -0.117 32.422 32.500 0.066 0.000 0.900 240 K HN 0.229 nan 8.250 nan 0.000 0.499 241 S N -1.726 113.983 115.700 0.015 0.000 2.767 241 S HA 0.209 4.679 4.470 0.000 0.000 0.300 241 S C 1.162 175.760 174.600 -0.004 0.000 1.123 241 S CA -0.612 57.582 58.200 -0.010 0.000 0.992 241 S CB 1.804 64.977 63.200 -0.046 0.000 1.138 241 S HN -0.017 nan 8.310 nan 0.000 0.550 242 S N 0.332 116.026 115.700 -0.010 0.000 2.371 242 S HA 0.096 4.566 4.470 0.000 0.000 0.224 242 S C 0.497 175.093 174.600 -0.007 0.000 1.029 242 S CA 0.885 59.083 58.200 -0.003 0.000 0.978 242 S CB -0.887 62.310 63.200 -0.005 0.000 0.833 242 S HN 0.805 nan 8.310 nan 0.000 0.466 243 N N 0.414 119.099 118.700 -0.025 0.000 2.679 243 N HA 0.256 4.996 4.740 0.000 0.000 0.302 243 N C -2.553 172.917 175.510 -0.066 0.000 1.941 243 N CA -1.165 51.868 53.050 -0.030 0.000 0.875 243 N CB 1.568 40.041 38.487 -0.024 0.000 1.278 243 N HN 0.152 nan 8.380 nan 0.000 0.490 244 P HA -0.304 nan 4.420 nan 0.000 0.216 244 P C 1.660 178.827 177.300 -0.223 0.000 1.151 244 P CA 1.187 64.140 63.100 -0.246 0.000 0.953 244 P CB 0.268 31.800 31.700 -0.281 0.000 0.789 245 V N -0.412 119.426 119.914 -0.127 0.000 2.280 245 V HA -0.357 3.763 4.120 0.000 0.000 0.258 245 V C 2.658 178.708 176.094 -0.073 0.000 1.081 245 V CA 2.587 64.844 62.300 -0.072 0.000 1.070 245 V CB -1.036 30.779 31.823 -0.014 0.000 0.666 245 V HN 0.157 nan 8.190 nan 0.000 0.450 246 R N -0.702 119.760 120.500 -0.063 0.000 2.066 246 R HA -0.146 4.194 4.340 0.000 0.000 0.232 246 R C 2.294 178.556 176.300 -0.062 0.000 1.131 246 R CA 1.905 57.976 56.100 -0.049 0.000 0.955 246 R CB -0.339 29.938 30.300 -0.037 0.000 0.851 246 R HN 0.456 nan 8.270 nan 0.000 0.432 247 L N 0.872 122.043 121.223 -0.087 0.000 2.046 247 L HA -0.035 4.305 4.340 0.000 0.000 0.208 247 L C 2.266 179.072 176.870 -0.106 0.000 1.077 247 L CA 2.099 56.884 54.840 -0.092 0.000 0.747 247 L CB -0.752 41.241 42.059 -0.111 0.000 0.896 247 L HN 0.271 nan 8.230 nan 0.000 0.432 248 A N -1.145 121.581 122.820 -0.156 0.000 1.873 248 A HA -0.282 4.038 4.320 0.000 0.000 0.218 248 A C 2.273 179.812 177.584 -0.075 0.000 1.193 248 A CA 2.802 54.752 52.037 -0.145 0.000 0.629 248 A CB -1.432 17.457 19.000 -0.185 0.000 0.826 248 A HN 0.536 nan 8.150 nan 0.000 0.447 249 T N 0.411 114.931 114.554 -0.057 0.000 2.746 249 T HA -0.034 4.316 4.350 0.000 0.000 0.267 249 T C 2.204 176.893 174.700 -0.018 0.000 1.039 249 T CA 1.739 63.823 62.100 -0.028 0.000 1.142 249 T CB -0.610 68.247 68.868 -0.018 0.000 0.866 249 T HN 0.661 nan 8.240 nan 0.000 0.444 250 A N 1.065 123.871 122.820 -0.024 0.000 1.917 250 A HA -0.102 4.218 4.320 0.000 0.000 0.219 250 A C 2.611 180.191 177.584 -0.007 0.000 1.182 250 A CA 1.709 53.739 52.037 -0.011 0.000 0.633 250 A CB -1.098 17.891 19.000 -0.019 0.000 0.819 250 A HN 0.376 nan 8.150 nan 0.000 0.448 251 V N -0.547 119.354 119.914 -0.023 0.000 2.379 251 V HA -0.194 3.926 4.120 0.000 0.000 0.245 251 V C 2.573 178.655 176.094 -0.020 0.000 1.044 251 V CA 1.770 64.058 62.300 -0.021 0.000 1.036 251 V CB -0.732 31.071 31.823 -0.034 0.000 0.664 251 V HN 0.374 nan 8.190 nan 0.000 0.453 252 V N -0.118 119.780 119.914 -0.026 0.000 2.287 252 V HA -0.242 3.878 4.120 0.000 0.000 0.248 252 V C 2.615 178.691 176.094 -0.029 0.000 1.053 252 V CA 1.986 64.266 62.300 -0.032 0.000 1.027 252 V CB -0.644 31.162 31.823 -0.028 0.000 0.646 252 V HN 0.549 nan 8.190 nan 0.000 0.447 253 E N 0.280 120.480 120.200 0.000 0.000 2.072 253 E HA -0.148 4.202 4.350 0.000 0.000 0.191 253 E C 2.388 179.028 176.600 0.067 0.000 0.985 253 E CA 1.465 57.892 56.400 0.046 0.000 0.801 253 E CB -0.505 29.250 29.700 0.091 0.000 0.750 253 E HN 0.569 nan 8.360 nan 0.000 0.452 254 A N 0.827 123.680 122.820 0.054 0.000 1.972 254 A HA -0.143 4.177 4.320 0.000 0.000 0.219 254 A C 2.371 180.007 177.584 0.086 0.000 1.169 254 A CA 1.931 54.011 52.037 0.071 0.000 0.635 254 A CB -0.665 18.361 19.000 0.045 0.000 0.810 254 A HN 0.216 nan 8.150 nan 0.000 0.446 255 T N -0.270 114.307 114.554 0.037 0.000 2.896 255 T HA -0.097 4.253 4.350 0.000 0.000 0.263 255 T C 2.208 176.964 174.700 0.093 0.000 1.050 255 T CA 1.899 64.026 62.100 0.045 0.000 1.140 255 T CB -0.515 68.329 68.868 -0.040 0.000 0.877 255 T HN 0.818 nan 8.240 nan 0.000 0.457 256 T N 0.359 114.871 114.554 -0.069 0.000 2.812 256 T HA -0.097 4.253 4.350 0.000 0.000 0.264 256 T C 1.211 175.716 174.700 -0.324 0.000 1.042 256 T CA 0.921 62.885 62.100 -0.227 0.000 1.140 256 T CB -0.595 68.000 68.868 -0.455 0.000 0.870 256 T HN 0.537 nan 8.240 nan 0.000 0.445 257 H N 1.196 120.242 119.070 -0.040 0.000 2.577 257 H HA 0.344 4.900 4.556 0.000 0.000 0.306 257 H C 0.654 175.892 175.328 -0.149 0.000 1.109 257 H CA -0.649 55.318 56.048 -0.136 0.000 1.063 257 H CB -0.643 29.070 29.762 -0.081 0.000 1.535 257 H HN 0.554 nan 8.280 nan 0.000 0.532 258 F N -0.844 119.119 119.950 0.022 0.000 2.664 258 F HA -0.008 4.519 4.527 0.000 0.000 0.297 258 F C 0.550 176.356 175.800 0.011 0.000 1.164 258 F CA 0.325 58.327 58.000 0.003 0.000 1.472 258 F CB 0.054 39.034 39.000 -0.033 0.000 1.108 258 F HN 0.062 nan 8.300 nan 0.000 0.596 259 D N 0.073 120.331 120.400 -0.237 0.000 2.650 259 D HA 0.090 4.730 4.640 0.000 0.000 0.265 259 D C -0.439 175.813 176.300 -0.080 0.000 1.339 259 D CA -0.134 53.786 54.000 -0.133 0.000 0.816 259 D CB -0.425 40.193 40.800 -0.304 0.000 1.091 259 D HN 0.102 nan 8.370 nan 0.000 0.483 260 N N 0.683 119.359 118.700 -0.040 0.000 2.886 260 N HA 0.227 4.967 4.740 0.000 0.000 0.285 260 N C -2.011 173.488 175.510 -0.019 0.000 1.706 260 N CA -2.009 51.017 53.050 -0.040 0.000 0.904 260 N CB 1.279 39.731 38.487 -0.058 0.000 1.224 260 N HN -0.052 nan 8.380 nan 0.000 0.488 261 P HA -0.285 nan 4.420 nan 0.000 0.222 261 P C 1.376 178.668 177.300 -0.012 0.000 1.159 261 P CA 1.990 65.089 63.100 -0.003 0.000 0.920 261 P CB 0.141 31.839 31.700 -0.004 0.000 0.793 262 S N -0.707 114.978 115.700 -0.025 0.000 2.353 262 S HA -0.243 4.227 4.470 0.000 0.000 0.222 262 S C 1.984 176.561 174.600 -0.038 0.000 1.035 262 S CA 1.836 60.017 58.200 -0.032 0.000 1.025 262 S CB -1.068 62.106 63.200 -0.042 0.000 0.902 262 S HN 0.070 nan 8.310 nan 0.000 0.440 263 K N 1.623 121.990 120.400 -0.055 0.000 2.025 263 K HA 0.157 4.477 4.320 0.000 0.000 0.207 263 K C 2.089 178.677 176.600 -0.020 0.000 1.049 263 K CA 1.158 57.405 56.287 -0.066 0.000 0.933 263 K CB -0.933 31.486 32.500 -0.136 0.000 0.714 263 K HN 0.430 nan 8.250 nan 0.000 0.438 264 L N 0.423 121.648 121.223 0.002 0.000 1.978 264 L HA -0.257 4.083 4.340 0.000 0.000 0.218 264 L C 2.439 179.315 176.870 0.010 0.000 1.075 264 L CA 1.709 56.563 54.840 0.022 0.000 0.767 264 L CB -0.733 41.346 42.059 0.032 0.000 0.890 264 L HN 0.321 nan 8.230 nan 0.000 0.434 265 L N -0.192 121.032 121.223 0.001 0.000 2.043 265 L HA -0.275 4.065 4.340 0.000 0.000 0.212 265 L C 2.490 179.356 176.870 -0.007 0.000 1.075 265 L CA 2.003 56.841 54.840 -0.003 0.000 0.752 265 L CB -0.642 41.413 42.059 -0.006 0.000 0.891 265 L HN 0.306 nan 8.230 nan 0.000 0.432 266 E N -0.651 119.541 120.200 -0.012 0.000 2.097 266 E HA -0.265 4.085 4.350 0.000 0.000 0.196 266 E C 2.080 178.674 176.600 -0.010 0.000 1.000 266 E CA 2.079 58.469 56.400 -0.016 0.000 0.804 266 E CB -0.207 29.477 29.700 -0.026 0.000 0.740 266 E HN 0.504 nan 8.360 nan 0.000 0.454 267 V N -0.494 119.418 119.914 -0.004 0.000 3.541 267 V HA 0.053 4.173 4.120 0.000 0.000 0.267 267 V C 1.186 177.279 176.094 -0.002 0.000 1.213 267 V CA 1.292 63.593 62.300 0.000 0.000 1.149 267 V CB 0.348 32.178 31.823 0.013 0.000 0.822 267 V HN 0.095 nan 8.190 nan 0.000 0.462 268 S N 0.673 116.372 115.700 -0.002 0.000 2.577 268 S HA 0.306 4.776 4.470 0.000 0.000 0.219 268 S C 0.734 175.330 174.600 -0.006 0.000 0.962 268 S CA 0.052 58.250 58.200 -0.004 0.000 0.921 268 S CB 0.008 63.207 63.200 -0.000 0.000 0.789 268 S HN 0.632 nan 8.310 nan 0.000 0.497 269 S N 1.988 117.684 115.700 -0.008 0.000 2.608 269 S HA 0.313 4.783 4.470 0.000 0.000 0.291 269 S C -0.055 174.539 174.600 -0.009 0.000 1.146 269 S CA -0.672 57.523 58.200 -0.008 0.000 1.043 269 S CB 0.770 63.965 63.200 -0.008 0.000 1.037 269 S HN 0.297 nan 8.310 nan 0.000 0.520 270 D N 0.439 120.834 120.400 -0.009 0.000 2.755 270 D HA -0.141 4.499 4.640 0.000 0.000 0.227 270 D C 0.061 176.354 176.300 -0.011 0.000 1.211 270 D CA 0.195 54.190 54.000 -0.009 0.000 0.663 270 D CB -0.555 40.240 40.800 -0.008 0.000 0.983 270 D HN 0.379 nan 8.370 nan 0.000 0.407 271 L N 0.015 121.230 121.223 -0.013 0.000 2.513 271 L HA 0.328 4.668 4.340 0.000 0.000 0.222 271 L C 1.732 178.591 176.870 -0.018 0.000 1.096 271 L CA 1.804 56.634 54.840 -0.017 0.000 0.857 271 L CB -0.129 41.919 42.059 -0.018 0.000 1.026 271 L HN 0.587 nan 8.230 nan 0.000 0.469 272 G N 0.063 108.855 108.800 -0.013 0.000 2.660 272 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 272 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 272 G C -0.369 174.525 174.900 -0.011 0.000 1.345 272 G CA -0.121 44.972 45.100 -0.011 0.000 0.877 272 G HN 0.298 nan 8.290 nan 0.000 0.549 273 E N -0.328 119.867 120.200 -0.008 0.000 2.229 273 E HA 0.530 4.880 4.350 0.000 0.000 0.283 273 E C 0.203 176.798 176.600 -0.008 0.000 1.030 273 E CA -0.841 55.556 56.400 -0.006 0.000 0.836 273 E CB 0.396 30.095 29.700 -0.002 0.000 1.068 273 E HN 0.584 nan 8.360 nan 0.000 0.401 274 L N 3.407 124.625 121.223 -0.008 0.000 2.358 274 L HA 0.376 4.716 4.340 0.000 0.000 0.268 274 L C 0.585 177.453 176.870 -0.002 0.000 1.032 274 L CA -1.009 53.825 54.840 -0.010 0.000 0.805 274 L CB 0.388 42.439 42.059 -0.013 0.000 1.253 274 L HN 0.638 nan 8.230 nan 0.000 0.452 275 M N 1.130 120.730 119.600 0.001 0.000 2.240 275 M HA 0.110 4.590 4.480 0.000 0.000 0.346 275 M C 0.311 176.615 176.300 0.006 0.000 1.236 275 M CA 0.547 55.851 55.300 0.008 0.000 0.986 275 M CB 0.247 32.856 32.600 0.015 0.000 1.786 275 M HN 0.742 nan 8.290 nan 0.000 0.457 276 G N 4.292 113.097 108.800 0.008 0.000 2.519 276 G HA2 0.470 4.430 3.960 0.000 0.000 0.306 276 G HA3 0.470 4.430 3.960 0.000 0.000 0.306 276 G C 0.471 175.375 174.900 0.007 0.000 0.965 276 G CA -0.143 44.961 45.100 0.006 0.000 1.291 276 G HN 1.128 nan 8.290 nan 0.000 0.450 277 G N -0.087 108.716 108.800 0.006 0.000 2.590 277 G HA2 0.368 4.328 3.960 0.000 0.000 0.276 277 G HA3 0.368 4.328 3.960 0.000 0.000 0.276 277 G C -0.203 174.700 174.900 0.006 0.000 1.337 277 G CA -0.006 45.098 45.100 0.006 0.000 1.030 277 G HN 1.212 nan 8.290 nan 0.000 0.534 278 V N 0.141 120.058 119.914 0.006 0.000 2.398 278 V HA 0.515 4.635 4.120 0.000 0.000 0.282 278 V C 0.474 176.571 176.094 0.004 0.000 1.014 278 V CA -0.262 62.041 62.300 0.006 0.000 0.838 278 V CB 0.837 32.665 31.823 0.008 0.000 1.018 278 V HN 1.230 nan 8.190 nan 0.000 0.432 279 S N 6.230 121.931 115.700 0.002 0.000 2.629 279 S HA 0.050 4.520 4.470 0.000 0.000 0.302 279 S C 1.238 175.838 174.600 0.000 0.000 1.244 279 S CA 0.348 58.548 58.200 -0.000 0.000 1.098 279 S CB 0.270 63.470 63.200 -0.000 0.000 0.858 279 S HN 0.775 nan 8.310 nan 0.000 0.502 280 I N 3.301 123.869 120.570 -0.002 0.000 2.093 280 I HA -0.356 3.814 4.170 0.000 0.000 0.239 280 I C 2.637 178.755 176.117 0.002 0.000 1.026 280 I CA 2.497 63.797 61.300 -0.001 0.000 1.295 280 I CB -0.581 37.415 38.000 -0.007 0.000 1.007 280 I HN 1.027 nan 8.210 nan 0.000 0.401 281 E N 0.690 120.890 120.200 0.000 0.000 2.181 281 E HA -0.395 3.955 4.350 0.000 0.000 0.225 281 E C 1.834 178.436 176.600 0.004 0.000 1.073 281 E CA 2.659 59.060 56.400 0.002 0.000 0.916 281 E CB -0.435 29.265 29.700 0.001 0.000 0.793 281 E HN 0.574 nan 8.360 nan 0.000 0.472 282 S N -0.550 115.152 115.700 0.003 0.000 2.803 282 S HA 0.047 4.517 4.470 0.000 0.000 0.226 282 S C 0.805 175.409 174.600 0.006 0.000 0.962 282 S CA -0.141 58.061 58.200 0.004 0.000 0.968 282 S CB -0.583 62.620 63.200 0.004 0.000 0.786 282 S HN 0.300 nan 8.310 nan 0.000 0.527 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.306 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.012 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494