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 3ank_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKIKPVKVES IENPKRFLNS RLLTKIEVEE AIEKALKQLY INIDYFGEEY DATA SEQUENCE PTPATFNNIY KVMDNTEWTN GFWTGCLWLA YEYNQDKKLK NIAHKNVLSF DATA SEQUENCE LNRINNRIAL DHHDLGFLYT PSCTAEYRIN GDVKALEATI KAADKLMERY DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX LIINCLLNIQ LLFFAYEQTG DEKYRQVAVN DATA SEQUENCE HFYASANNVV RDDSSAFHTF YFDPETGEPL KGVTRQGYSD ESSWARGQAW DATA SEQUENCE GIYGIPLSYR KMKDYQQIIL FKGMTNYFLN RLPEDKVSYW DLIFTDGSGQ DATA SEQUENCE PRDTSATATA VCGIHEMLKY LPEVDPDKET YKYAMHTMLR SLIEQYSNNE DATA SEQUENCE LIAGRPLLLH GVYSWHSGKG VDEGNIWGDY YYLEALIRFY KDWELYW 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 175.987 176.300 -0.522 0.000 1.140 2 M CA 0.000 54.977 55.300 -0.538 0.000 0.988 2 M CB 0.000 31.966 32.600 -1.057 0.000 1.302 3 K N 2.375 122.566 120.400 -0.348 0.000 2.259 3 K HA 0.714 4.864 4.320 -0.282 0.000 0.249 3 K C -0.865 175.733 176.600 -0.003 0.000 0.942 3 K CA -0.570 55.643 56.287 -0.123 0.000 0.816 3 K CB 1.885 34.352 32.500 -0.054 0.000 1.155 3 K HN 0.725 nan 8.250 nan 0.000 0.428 4 I N 2.952 123.600 120.570 0.129 0.000 2.353 4 I HA 0.154 4.154 4.170 -0.282 0.000 0.293 4 I C 0.933 177.102 176.117 0.086 0.000 0.992 4 I CA -0.779 60.626 61.300 0.176 0.000 1.268 4 I CB 1.107 39.256 38.000 0.249 0.000 1.387 4 I HN 0.440 nan 8.210 nan 0.000 0.478 5 K N 6.473 126.906 120.400 0.055 0.000 2.336 5 K HA 0.307 4.458 4.320 -0.282 0.000 0.262 5 K C -2.566 174.050 176.600 0.028 0.000 0.992 5 K CA -1.205 55.098 56.287 0.026 0.000 0.927 5 K CB -0.269 32.234 32.500 0.005 0.000 0.956 5 K HN 0.191 nan 8.250 nan 0.000 0.495 6 P HA 0.008 nan 4.420 nan 0.000 0.271 6 P C -0.874 176.430 177.300 0.007 0.000 1.216 6 P CA -0.564 62.549 63.100 0.021 0.000 0.771 6 P CB 1.037 32.748 31.700 0.017 0.000 0.864 7 V N -0.099 119.821 119.914 0.010 0.000 3.001 7 V HA 0.539 4.490 4.120 -0.282 0.000 0.314 7 V C -0.257 175.843 176.094 0.010 0.000 1.099 7 V CA -1.380 60.918 62.300 -0.004 0.000 0.989 7 V CB 2.115 33.929 31.823 -0.016 0.000 1.040 7 V HN 0.343 nan 8.190 nan 0.000 0.434 8 K N 1.838 122.243 120.400 0.008 0.000 2.349 8 K HA 0.484 4.635 4.320 -0.282 0.000 0.288 8 K C -0.962 175.665 176.600 0.045 0.000 1.058 8 K CA -0.344 55.960 56.287 0.027 0.000 0.953 8 K CB 1.083 33.602 32.500 0.030 0.000 0.997 8 K HN 0.701 nan 8.250 nan 0.000 0.477 9 V N 5.886 125.831 119.914 0.051 0.000 2.320 9 V HA 0.094 4.045 4.120 -0.282 0.000 0.265 9 V C -0.131 176.004 176.094 0.068 0.000 1.048 9 V CA -0.590 61.749 62.300 0.066 0.000 0.865 9 V CB 0.685 32.549 31.823 0.069 0.000 1.043 9 V HN 0.818 nan 8.190 nan 0.000 0.474 10 E N 2.816 123.064 120.200 0.081 0.000 2.392 10 E HA 0.204 4.385 4.350 -0.282 0.000 0.264 10 E C 0.486 177.121 176.600 0.057 0.000 1.024 10 E CA -0.158 56.280 56.400 0.063 0.000 0.903 10 E CB 0.720 30.458 29.700 0.063 0.000 0.963 10 E HN 0.781 nan 8.360 nan 0.000 0.432 11 S N 2.458 118.182 115.700 0.040 0.000 2.584 11 S HA 0.181 4.482 4.470 -0.282 0.000 0.270 11 S C 0.406 175.027 174.600 0.035 0.000 1.346 11 S CA -0.688 57.533 58.200 0.034 0.000 1.018 11 S CB 0.457 63.670 63.200 0.022 0.000 0.899 11 S HN 0.372 nan 8.310 nan 0.000 0.542 12 I N 1.823 122.412 120.570 0.030 0.000 2.452 12 I HA 0.107 4.108 4.170 -0.282 0.000 0.287 12 I C 0.724 176.878 176.117 0.061 0.000 1.079 12 I CA 0.034 61.370 61.300 0.059 0.000 1.387 12 I CB 0.157 38.183 38.000 0.044 0.000 1.404 12 I HN 0.691 nan 8.210 nan 0.000 0.522 13 E N 6.512 126.749 120.200 0.061 0.000 2.338 13 E HA 0.108 4.288 4.350 -0.282 0.000 0.272 13 E C -0.161 176.448 176.600 0.015 0.000 1.029 13 E CA -0.361 56.053 56.400 0.023 0.000 0.872 13 E CB 0.373 30.070 29.700 -0.004 0.000 1.015 13 E HN 0.474 nan 8.360 nan 0.000 0.417 14 N N 2.759 121.449 118.700 -0.017 0.000 2.688 14 N HA -0.147 4.424 4.740 -0.282 0.000 0.258 14 N C -2.017 173.457 175.510 -0.060 0.000 1.016 14 N CA 0.268 53.286 53.050 -0.053 0.000 0.747 14 N CB -0.776 37.657 38.487 -0.090 0.000 0.895 14 N HN 0.469 nan 8.380 nan 0.000 0.543 15 P HA -0.170 nan 4.420 nan 0.000 0.221 15 P C 1.160 178.487 177.300 0.044 0.000 1.145 15 P CA 1.193 64.362 63.100 0.115 0.000 0.795 15 P CB 0.201 31.947 31.700 0.078 0.000 0.775 16 K N 0.342 120.717 120.400 -0.041 0.000 2.280 16 K HA -0.119 4.032 4.320 -0.282 0.000 0.202 16 K C 2.342 178.878 176.600 -0.108 0.000 1.047 16 K CA 0.868 57.117 56.287 -0.063 0.000 0.942 16 K CB -0.309 32.153 32.500 -0.063 0.000 0.739 16 K HN 0.235 nan 8.250 nan 0.000 0.457 17 R N 0.009 120.368 120.500 -0.234 0.000 2.200 17 R HA -0.137 4.034 4.340 -0.282 0.000 0.234 17 R C 1.020 177.073 176.300 -0.410 0.000 1.127 17 R CA 1.422 57.294 56.100 -0.380 0.000 0.989 17 R CB -0.285 29.663 30.300 -0.586 0.000 0.869 17 R HN 0.132 nan 8.270 nan 0.000 0.459 18 F N 0.512 120.497 119.950 0.059 0.000 2.490 18 F HA 0.265 4.626 4.527 -0.277 0.000 0.280 18 F C 2.063 177.938 175.800 0.125 0.000 1.030 18 F CA -0.227 57.849 58.000 0.127 0.000 1.367 18 F CB -0.451 38.639 39.000 0.149 0.000 1.131 18 F HN -0.202 nan 8.300 nan 0.000 0.632 19 L N 0.412 121.721 121.223 0.144 0.000 2.191 19 L HA -0.180 3.991 4.340 -0.282 0.000 0.212 19 L C 1.286 178.026 176.870 -0.218 0.000 1.103 19 L CA 0.978 55.690 54.840 -0.214 0.000 0.769 19 L CB -0.537 41.391 42.059 -0.219 0.000 0.908 19 L HN 0.168 nan 8.230 nan 0.000 0.438 20 N N -0.769 117.909 118.700 -0.036 0.000 2.383 20 N HA 0.034 4.605 4.740 -0.282 0.000 0.192 20 N C 0.334 175.901 175.510 0.094 0.000 1.141 20 N CA 0.109 53.159 53.050 -0.000 0.000 0.851 20 N CB 0.222 38.701 38.487 -0.014 0.000 0.976 20 N HN 0.133 nan 8.380 nan 0.000 0.465 21 S N 0.437 116.258 115.700 0.202 0.000 2.603 21 S HA 0.196 4.497 4.470 -0.282 0.000 0.268 21 S C 0.595 175.359 174.600 0.272 0.000 1.317 21 S CA -0.566 57.776 58.200 0.237 0.000 1.012 21 S CB 1.708 65.083 63.200 0.292 0.000 0.926 21 S HN 0.230 nan 8.310 nan 0.000 0.539 22 R N 1.315 121.929 120.500 0.190 0.000 2.308 22 R HA 0.330 4.501 4.340 -0.282 0.000 0.305 22 R C -0.602 175.774 176.300 0.128 0.000 1.053 22 R CA -0.458 55.737 56.100 0.158 0.000 0.957 22 R CB 0.134 30.503 30.300 0.116 0.000 1.022 22 R HN 0.571 nan 8.270 nan 0.000 0.461 23 L N 4.892 126.129 121.223 0.022 0.000 2.483 23 L HA 0.055 4.225 4.340 -0.282 0.000 0.276 23 L C 0.294 177.280 176.870 0.194 0.000 1.213 23 L CA -0.056 54.731 54.840 -0.089 0.000 0.843 23 L CB 0.310 42.157 42.059 -0.353 0.000 1.107 23 L HN 0.550 nan 8.230 nan 0.000 0.487 24 L N 2.455 123.979 121.223 0.502 0.000 2.410 24 L HA 0.108 4.279 4.340 -0.282 0.000 0.273 24 L C 0.856 177.890 176.870 0.274 0.000 1.144 24 L CA -0.119 54.924 54.840 0.339 0.000 0.863 24 L CB 0.749 42.991 42.059 0.305 0.000 1.140 24 L HN 0.725 nan 8.230 nan 0.000 0.463 25 T N -0.628 114.034 114.554 0.180 0.000 2.847 25 T HA 0.156 4.337 4.350 -0.282 0.000 0.279 25 T C 0.998 175.800 174.700 0.171 0.000 0.984 25 T CA -0.762 61.430 62.100 0.153 0.000 0.988 25 T CB 1.549 70.484 68.868 0.112 0.000 1.040 25 T HN 0.604 nan 8.240 nan 0.000 0.528 26 K N 0.056 120.556 120.400 0.168 0.000 2.032 26 K HA -0.090 4.061 4.320 -0.282 0.000 0.209 26 K C 2.116 178.845 176.600 0.215 0.000 1.048 26 K CA 1.503 57.924 56.287 0.225 0.000 0.927 26 K CB -0.411 32.194 32.500 0.174 0.000 0.712 26 K HN 0.732 nan 8.250 nan 0.000 0.441 27 I N 1.092 121.749 120.570 0.145 0.000 2.286 27 I HA -0.272 3.728 4.170 -0.282 0.000 0.248 27 I C 2.143 178.306 176.117 0.077 0.000 1.115 27 I CA 1.406 62.771 61.300 0.108 0.000 1.392 27 I CB -0.192 37.857 38.000 0.081 0.000 1.065 27 I HN 0.293 nan 8.210 nan 0.000 0.418 28 E N 0.112 120.360 120.200 0.080 0.000 2.077 28 E HA -0.174 4.007 4.350 -0.282 0.000 0.193 28 E C 2.305 178.914 176.600 0.015 0.000 0.989 28 E CA 1.303 57.734 56.400 0.052 0.000 0.800 28 E CB -0.017 29.724 29.700 0.069 0.000 0.746 28 E HN 0.293 nan 8.360 nan 0.000 0.452 29 V N 1.119 121.055 119.914 0.036 0.000 2.379 29 V HA -0.215 3.736 4.120 -0.282 0.000 0.245 29 V C 2.177 178.168 176.094 -0.172 0.000 1.044 29 V CA 1.645 63.918 62.300 -0.045 0.000 1.036 29 V CB -0.386 31.481 31.823 0.073 0.000 0.664 29 V HN 0.220 nan 8.190 nan 0.000 0.453 30 E N -0.048 120.078 120.200 -0.122 0.000 2.049 30 E HA -0.251 3.930 4.350 -0.282 0.000 0.198 30 E C 2.333 178.829 176.600 -0.173 0.000 1.007 30 E CA 1.552 57.817 56.400 -0.225 0.000 0.809 30 E CB -0.021 29.688 29.700 0.015 0.000 0.749 30 E HN 0.518 nan 8.360 nan 0.000 0.450 31 E N -0.155 119.998 120.200 -0.078 0.000 2.110 31 E HA -0.167 4.014 4.350 -0.282 0.000 0.193 31 E C 1.914 178.461 176.600 -0.087 0.000 0.988 31 E CA 0.971 57.336 56.400 -0.058 0.000 0.804 31 E CB -0.266 29.425 29.700 -0.014 0.000 0.745 31 E HN 0.316 nan 8.360 nan 0.000 0.458 32 A N 1.151 123.907 122.820 -0.108 0.000 1.898 32 A HA -0.128 4.023 4.320 -0.282 0.000 0.216 32 A C 2.336 179.801 177.584 -0.198 0.000 1.181 32 A CA 0.968 52.942 52.037 -0.105 0.000 0.620 32 A CB -0.594 18.342 19.000 -0.107 0.000 0.819 32 A HN 0.163 nan 8.150 nan 0.000 0.442 33 I N -0.243 120.120 120.570 -0.345 0.000 2.142 33 I HA -0.243 3.758 4.170 -0.282 0.000 0.240 33 I C 2.514 178.395 176.117 -0.393 0.000 1.078 33 I CA 1.406 62.399 61.300 -0.511 0.000 1.343 33 I CB -0.424 37.033 38.000 -0.905 0.000 1.046 33 I HN 0.336 nan 8.210 nan 0.000 0.405 34 E N 0.941 120.966 120.200 -0.291 0.000 2.058 34 E HA -0.290 3.891 4.350 -0.282 0.000 0.194 34 E C 2.089 178.652 176.600 -0.061 0.000 0.997 34 E CA 1.305 57.629 56.400 -0.127 0.000 0.801 34 E CB -0.343 29.331 29.700 -0.044 0.000 0.746 34 E HN 0.447 nan 8.360 nan 0.000 0.450 35 K N 0.682 121.050 120.400 -0.053 0.000 2.063 35 K HA -0.127 4.024 4.320 -0.282 0.000 0.208 35 K C 2.134 178.741 176.600 0.012 0.000 1.048 35 K CA 1.274 57.556 56.287 -0.009 0.000 0.928 35 K CB -0.092 32.409 32.500 0.002 0.000 0.713 35 K HN 0.076 nan 8.250 nan 0.000 0.442 36 A N 0.751 123.568 122.820 -0.005 0.000 1.902 36 A HA -0.140 4.011 4.320 -0.282 0.000 0.217 36 A C 1.966 179.568 177.584 0.031 0.000 1.181 36 A CA 1.230 53.283 52.037 0.027 0.000 0.623 36 A CB -0.493 18.495 19.000 -0.020 0.000 0.818 36 A HN 0.269 nan 8.150 nan 0.000 0.443 37 L N -0.048 121.179 121.223 0.006 0.000 2.141 37 L HA -0.104 4.066 4.340 -0.282 0.000 0.209 37 L C 2.365 179.380 176.870 0.242 0.000 1.094 37 L CA 1.638 56.544 54.840 0.110 0.000 0.763 37 L CB -0.443 41.699 42.059 0.139 0.000 0.908 37 L HN 0.319 nan 8.230 nan 0.000 0.437 38 K N -0.926 119.562 120.400 0.147 0.000 2.057 38 K HA -0.243 3.908 4.320 -0.282 0.000 0.207 38 K C 2.110 178.800 176.600 0.150 0.000 1.049 38 K CA 1.381 57.752 56.287 0.141 0.000 0.931 38 K CB -0.142 32.394 32.500 0.061 0.000 0.714 38 K HN 0.205 nan 8.250 nan 0.000 0.440 39 Q N 1.460 121.327 119.800 0.111 0.000 2.084 39 Q HA -0.151 4.019 4.340 -0.282 0.000 0.202 39 Q C 1.978 178.069 176.000 0.151 0.000 0.978 39 Q CA 1.210 57.076 55.803 0.106 0.000 0.844 39 Q CB -0.358 28.436 28.738 0.092 0.000 0.898 39 Q HN 0.186 nan 8.270 nan 0.000 0.426 40 L N -0.569 120.744 121.223 0.151 0.000 2.012 40 L HA -0.183 3.988 4.340 -0.282 0.000 0.210 40 L C 1.864 178.792 176.870 0.096 0.000 1.073 40 L CA 1.935 56.849 54.840 0.122 0.000 0.748 40 L CB -0.873 41.164 42.059 -0.036 0.000 0.891 40 L HN 0.357 nan 8.230 nan 0.000 0.431 41 Y N -0.778 119.579 120.300 0.096 0.000 2.224 41 Y HA -0.210 4.170 4.550 -0.282 0.000 0.289 41 Y C 2.443 178.393 175.900 0.084 0.000 1.146 41 Y CA 1.719 59.870 58.100 0.085 0.000 1.182 41 Y CB -0.316 38.177 38.460 0.055 0.000 0.983 41 Y HN 0.171 nan 8.280 nan 0.000 0.524 42 I N -0.071 120.624 120.570 0.209 0.000 2.226 42 I HA -0.342 3.659 4.170 -0.282 0.000 0.245 42 I C 1.748 177.909 176.117 0.074 0.000 1.100 42 I CA 1.293 62.657 61.300 0.106 0.000 1.374 42 I CB -0.337 37.692 38.000 0.049 0.000 1.057 42 I HN 0.249 nan 8.210 nan 0.000 0.413 43 N N 0.797 119.563 118.700 0.110 0.000 2.309 43 N HA -0.067 4.503 4.740 -0.282 0.000 0.182 43 N C 1.838 177.453 175.510 0.176 0.000 1.018 43 N CA 1.091 54.181 53.050 0.066 0.000 0.876 43 N CB -0.232 38.417 38.487 0.270 0.000 0.972 43 N HN 0.347 nan 8.380 nan 0.000 0.434 44 I N 0.915 121.676 120.570 0.318 0.000 2.226 44 I HA -0.248 3.753 4.170 -0.282 0.000 0.245 44 I C 1.325 177.532 176.117 0.150 0.000 1.100 44 I CA 1.162 62.653 61.300 0.318 0.000 1.374 44 I CB -0.117 37.985 38.000 0.171 0.000 1.057 44 I HN 0.007 nan 8.210 nan 0.000 0.413 45 D N -0.289 120.174 120.400 0.106 0.000 2.178 45 D HA -0.211 4.260 4.640 -0.282 0.000 0.202 45 D C 1.848 178.157 176.300 0.014 0.000 0.974 45 D CA 1.198 55.233 54.000 0.058 0.000 0.841 45 D CB -0.188 40.651 40.800 0.064 0.000 0.953 45 D HN 0.421 nan 8.370 nan 0.000 0.478 46 Y N -0.178 120.000 120.300 -0.203 0.000 2.184 46 Y HA -0.180 4.200 4.550 -0.283 0.000 0.290 46 Y C 1.818 177.490 175.900 -0.381 0.000 1.129 46 Y CA 1.365 59.248 58.100 -0.362 0.000 1.144 46 Y CB -0.132 37.977 38.460 -0.586 0.000 0.995 46 Y HN -0.194 nan 8.280 nan 0.000 0.513 47 F N 0.274 120.082 119.950 -0.237 0.000 2.416 47 F HA 0.205 4.563 4.527 -0.282 0.000 0.296 47 F C 2.032 177.633 175.800 -0.330 0.000 1.099 47 F CA 0.810 58.539 58.000 -0.452 0.000 1.427 47 F CB -0.958 37.601 39.000 -0.735 0.000 1.079 47 F HN 0.281 nan 8.300 nan 0.000 0.536 48 G N 0.717 109.501 108.800 -0.027 0.000 2.591 48 G HA2 -0.375 3.416 3.960 -0.282 0.000 0.298 48 G HA3 -0.375 3.416 3.960 -0.282 0.000 0.298 48 G C 0.919 175.779 174.900 -0.066 0.000 1.195 48 G CA 0.558 45.634 45.100 -0.040 0.000 0.989 48 G HN 0.371 nan 8.290 nan 0.000 0.551 49 E N 1.629 121.760 120.200 -0.116 0.000 2.476 49 E HA 0.206 4.387 4.350 -0.282 0.000 0.191 49 E C 1.005 177.398 176.600 -0.346 0.000 1.064 49 E CA 0.254 56.547 56.400 -0.177 0.000 0.866 49 E CB 0.252 29.884 29.700 -0.113 0.000 0.952 49 E HN 0.592 nan 8.360 nan 0.000 0.492 50 E N -0.505 119.481 120.200 -0.356 0.000 2.446 50 E HA 0.363 4.544 4.350 -0.282 0.000 0.251 50 E C -0.908 175.191 176.600 -0.834 0.000 1.087 50 E CA -0.622 55.520 56.400 -0.429 0.000 0.937 50 E CB 0.929 30.527 29.700 -0.171 0.000 1.254 50 E HN -0.055 nan 8.360 nan 0.000 0.479 51 Y N -0.443 119.545 120.300 -0.520 0.000 2.598 51 Y HA 0.343 4.723 4.550 -0.283 0.000 0.340 51 Y C -2.185 173.022 175.900 -1.156 0.000 1.038 51 Y CA -2.586 54.954 58.100 -0.933 0.000 1.100 51 Y CB 1.045 39.194 38.460 -0.518 0.000 1.281 51 Y HN 0.323 nan 8.280 nan 0.000 0.488 52 P HA 0.103 nan 4.420 nan 0.000 0.274 52 P C -0.384 176.713 177.300 -0.338 0.000 1.237 52 P CA -0.354 62.097 63.100 -1.081 0.000 0.793 52 P CB 0.753 31.534 31.700 -1.531 0.000 0.977 53 T N -0.845 113.731 114.554 0.036 0.000 2.813 53 T HA 0.143 4.324 4.350 -0.282 0.000 0.297 53 T C -1.738 173.059 174.700 0.161 0.000 1.036 53 T CA -1.321 60.887 62.100 0.180 0.000 1.044 53 T CB -0.736 68.387 68.868 0.426 0.000 0.993 53 T HN 0.212 nan 8.240 nan 0.000 0.535 54 P HA 0.014 nan 4.420 nan 0.000 0.216 54 P C 0.238 177.570 177.300 0.054 0.000 1.153 54 P CA 1.547 64.679 63.100 0.053 0.000 0.858 54 P CB -0.022 31.663 31.700 -0.025 0.000 0.789 55 A N -2.139 120.728 122.820 0.079 0.000 2.485 55 A HA 0.614 4.764 4.320 -0.282 0.000 0.292 55 A C -0.098 177.411 177.584 -0.126 0.000 1.147 55 A CA -0.304 51.689 52.037 -0.073 0.000 0.750 55 A CB 0.578 19.506 19.000 -0.120 0.000 1.331 55 A HN 0.075 nan 8.150 nan 0.000 0.419 56 T N -1.816 112.482 114.554 -0.426 0.000 2.847 56 T HA 0.681 4.862 4.350 -0.282 0.000 0.279 56 T C -0.655 173.848 174.700 -0.328 0.000 0.984 56 T CA -0.120 61.746 62.100 -0.390 0.000 0.988 56 T CB 0.316 68.825 68.868 -0.598 0.000 1.040 56 T HN 0.331 nan 8.240 nan 0.000 0.528 57 F N 1.415 121.308 119.950 -0.094 0.000 2.445 57 F HA 0.420 4.778 4.527 -0.282 0.000 0.348 57 F C 0.858 176.617 175.800 -0.068 0.000 1.125 57 F CA -0.902 57.072 58.000 -0.044 0.000 0.983 57 F CB 1.048 40.050 39.000 0.003 0.000 1.198 57 F HN 0.729 nan 8.300 nan 0.000 0.436 58 N N 3.216 121.942 118.700 0.044 0.000 2.727 58 N HA -0.295 4.275 4.740 -0.282 0.000 0.249 58 N C -0.022 175.454 175.510 -0.057 0.000 1.048 58 N CA 1.142 54.189 53.050 -0.006 0.000 0.714 58 N CB -0.973 37.528 38.487 0.023 0.000 0.959 58 N HN 0.748 nan 8.380 nan 0.000 0.544 59 N N -2.024 116.604 118.700 -0.121 0.000 2.800 59 N HA -0.192 4.379 4.740 -0.282 0.000 0.250 59 N C -1.000 174.396 175.510 -0.190 0.000 1.078 59 N CA 1.431 54.364 53.050 -0.196 0.000 0.804 59 N CB -0.867 37.510 38.487 -0.184 0.000 1.135 59 N HN 0.472 nan 8.380 nan 0.000 0.565 60 I N 1.207 121.711 120.570 -0.110 0.000 2.418 60 I HA 0.236 4.237 4.170 -0.282 0.000 0.287 60 I C 0.598 176.761 176.117 0.076 0.000 1.008 60 I CA -0.760 60.501 61.300 -0.064 0.000 1.104 60 I CB 0.543 38.523 38.000 -0.033 0.000 1.264 60 I HN -0.117 nan 8.210 nan 0.000 0.438 61 Y N 5.151 125.558 120.300 0.177 0.000 2.578 61 Y HA 0.082 4.463 4.550 -0.282 0.000 0.339 61 Y C 1.140 177.274 175.900 0.390 0.000 1.231 61 Y CA 0.556 58.861 58.100 0.341 0.000 1.461 61 Y CB 0.637 39.373 38.460 0.460 0.000 1.323 61 Y HN 0.408 nan 8.280 nan 0.000 0.590 62 K N 0.808 121.529 120.400 0.535 0.000 2.148 62 K HA 0.634 4.785 4.320 -0.282 0.000 0.239 62 K C -1.147 175.646 176.600 0.321 0.000 1.018 62 K CA -0.915 55.546 56.287 0.290 0.000 0.923 62 K CB 1.066 33.562 32.500 -0.008 0.000 1.117 62 K HN 0.268 nan 8.250 nan 0.000 0.477 63 V N 2.214 122.202 119.914 0.125 0.000 2.483 63 V HA 0.468 4.419 4.120 -0.282 0.000 0.295 63 V C -0.143 175.948 176.094 -0.005 0.000 1.035 63 V CA -0.678 61.653 62.300 0.053 0.000 0.896 63 V CB 1.125 32.884 31.823 -0.107 0.000 0.986 63 V HN 0.821 nan 8.190 nan 0.000 0.447 64 M N 2.314 121.898 119.600 -0.028 0.000 2.716 64 M HA 0.758 5.068 4.480 -0.282 0.000 0.278 64 M C -1.308 174.998 176.300 0.010 0.000 1.281 64 M CA -0.835 54.459 55.300 -0.011 0.000 0.814 64 M CB 2.244 34.847 32.600 0.005 0.000 1.719 64 M HN 0.568 nan 8.290 nan 0.000 0.457 65 D N 0.351 120.748 120.400 -0.004 0.000 2.478 65 D HA 0.163 4.634 4.640 -0.282 0.000 0.274 65 D C -0.608 175.611 176.300 -0.136 0.000 1.234 65 D CA -0.407 53.592 54.000 -0.002 0.000 1.069 65 D CB 0.134 40.918 40.800 -0.027 0.000 1.113 65 D HN 0.694 nan 8.370 nan 0.000 0.571 66 N N -0.894 117.660 118.700 -0.244 0.000 3.245 66 N HA 0.102 4.672 4.740 -0.282 0.000 0.296 66 N C -0.265 175.063 175.510 -0.303 0.000 1.254 66 N CA -0.048 52.678 53.050 -0.539 0.000 1.190 66 N CB -0.696 37.380 38.487 -0.684 0.000 1.460 66 N HN 0.493 nan 8.380 nan 0.000 0.538 67 T N -3.071 111.366 114.554 -0.194 0.000 3.262 67 T HA 0.296 4.477 4.350 -0.282 0.000 0.300 67 T C 0.321 175.024 174.700 0.005 0.000 0.959 67 T CA -0.414 61.646 62.100 -0.066 0.000 0.936 67 T CB 0.592 69.443 68.868 -0.029 0.000 1.169 67 T HN -0.033 nan 8.240 nan 0.000 0.532 68 E N 0.905 121.094 120.200 -0.017 0.000 2.405 68 E HA 0.334 4.515 4.350 -0.282 0.000 0.249 68 E C 0.293 176.980 176.600 0.146 0.000 1.028 68 E CA -0.829 55.620 56.400 0.081 0.000 0.897 68 E CB 0.795 30.508 29.700 0.022 0.000 1.262 68 E HN 0.492 nan 8.360 nan 0.000 0.442 69 W N 0.320 121.693 121.300 0.122 0.000 3.256 69 W HA 0.029 4.519 4.660 -0.284 0.000 0.269 69 W C 0.687 177.307 176.519 0.167 0.000 1.310 69 W CA 1.012 58.444 57.345 0.145 0.000 1.673 69 W CB -0.341 29.219 29.460 0.166 0.000 1.115 69 W HN 0.306 nan 8.180 nan 0.000 0.686 70 T N -3.199 111.117 114.554 -0.397 0.000 3.010 70 T HA 0.085 4.266 4.350 -0.282 0.000 0.257 70 T C 1.303 175.958 174.700 -0.075 0.000 1.020 70 T CA -0.033 61.842 62.100 -0.376 0.000 0.938 70 T CB -0.564 68.004 68.868 -0.499 0.000 1.049 70 T HN 0.007 nan 8.240 nan 0.000 0.522 71 N N 2.158 120.797 118.700 -0.103 0.000 2.149 71 N HA -0.092 4.479 4.740 -0.282 0.000 0.188 71 N C 2.146 177.769 175.510 0.188 0.000 1.019 71 N CA 1.558 54.563 53.050 -0.074 0.000 0.857 71 N CB -0.486 37.720 38.487 -0.469 0.000 0.997 71 N HN 0.617 nan 8.380 nan 0.000 0.426 72 G N 0.438 109.237 108.800 -0.002 0.000 2.448 72 G HA2 -0.185 3.606 3.960 -0.282 0.000 0.219 72 G HA3 -0.185 3.606 3.960 -0.282 0.000 0.219 72 G C 1.131 175.882 174.900 -0.250 0.000 1.127 72 G CA 0.203 45.136 45.100 -0.279 0.000 0.766 72 G HN 0.184 nan 8.290 nan 0.000 0.552 73 F N -0.349 119.581 119.950 -0.034 0.000 2.234 73 F HA 0.065 4.421 4.527 -0.285 0.000 0.299 73 F C 2.338 178.196 175.800 0.096 0.000 1.087 73 F CA 0.271 58.235 58.000 -0.060 0.000 1.340 73 F CB -0.431 38.586 39.000 0.028 0.000 1.031 73 F HN 0.342 nan 8.300 nan 0.000 0.500 74 W N 1.348 122.719 121.300 0.119 0.000 2.378 74 W HA -0.214 4.278 4.660 -0.279 0.000 0.313 74 W C 1.823 178.356 176.519 0.024 0.000 1.197 74 W CA 2.064 59.425 57.345 0.026 0.000 1.304 74 W CB -0.694 28.723 29.460 -0.072 0.000 1.148 74 W HN -0.069 nan 8.180 nan 0.000 0.494 75 T N 0.960 115.441 114.554 -0.122 0.000 2.720 75 T HA -0.171 4.010 4.350 -0.282 0.000 0.268 75 T C 1.947 176.495 174.700 -0.253 0.000 1.037 75 T CA 1.997 63.905 62.100 -0.320 0.000 1.144 75 T CB -1.129 67.736 68.868 -0.005 0.000 0.864 75 T HN 0.358 nan 8.240 nan 0.000 0.444 76 G N 0.500 109.294 108.800 -0.010 0.000 2.440 76 G HA2 -0.257 3.534 3.960 -0.282 0.000 0.218 76 G HA3 -0.257 3.534 3.960 -0.282 0.000 0.218 76 G C 1.892 177.045 174.900 0.423 0.000 1.154 76 G CA 1.070 46.344 45.100 0.291 0.000 0.767 76 G HN 0.558 nan 8.290 nan 0.000 0.552 77 C N 0.330 119.768 119.300 0.230 0.000 2.413 77 C HA -0.012 4.279 4.460 -0.282 0.000 0.276 77 C C 2.934 177.830 174.990 -0.155 0.000 1.248 77 C CA 0.747 59.781 59.018 0.027 0.000 1.742 77 C CB -1.128 26.568 27.740 -0.074 0.000 2.017 77 C HN 0.449 nan 8.230 nan 0.000 0.481 78 L N -1.242 119.726 121.223 -0.425 0.000 2.017 78 L HA -0.199 3.972 4.340 -0.282 0.000 0.208 78 L C 2.603 179.362 176.870 -0.185 0.000 1.073 78 L CA 1.902 56.442 54.840 -0.501 0.000 0.745 78 L CB -0.656 40.900 42.059 -0.838 0.000 0.894 78 L HN 0.520 nan 8.230 nan 0.000 0.432 79 W N 0.062 121.352 121.300 -0.017 0.000 2.358 79 W HA -0.163 4.330 4.660 -0.278 0.000 0.303 79 W C 2.477 179.190 176.519 0.324 0.000 1.208 79 W CA 0.137 57.565 57.345 0.138 0.000 1.274 79 W CB -0.239 29.216 29.460 -0.009 0.000 1.138 79 W HN 0.041 nan 8.180 nan 0.000 0.515 80 L N -0.002 121.526 121.223 0.508 0.000 2.042 80 L HA -0.242 3.929 4.340 -0.282 0.000 0.210 80 L C 2.691 179.672 176.870 0.185 0.000 1.076 80 L CA 1.363 56.372 54.840 0.282 0.000 0.749 80 L CB -1.216 40.857 42.059 0.023 0.000 0.893 80 L HN 0.017 nan 8.230 nan 0.000 0.432 81 A N -0.814 122.083 122.820 0.128 0.000 1.902 81 A HA -0.300 3.851 4.320 -0.282 0.000 0.217 81 A C 2.187 179.939 177.584 0.280 0.000 1.181 81 A CA 1.600 53.714 52.037 0.129 0.000 0.623 81 A CB -0.955 18.050 19.000 0.008 0.000 0.818 81 A HN 0.511 nan 8.150 nan 0.000 0.443 82 Y N 0.795 121.203 120.300 0.180 0.000 2.224 82 Y HA -0.202 4.178 4.550 -0.283 0.000 0.289 82 Y C 2.353 178.412 175.900 0.265 0.000 1.146 82 Y CA 1.855 60.093 58.100 0.230 0.000 1.182 82 Y CB 0.022 38.662 38.460 0.299 0.000 0.983 82 Y HN 0.375 nan 8.280 nan 0.000 0.524 83 E N -0.665 119.712 120.200 0.295 0.000 2.171 83 E HA -0.294 3.887 4.350 -0.282 0.000 0.197 83 E C 1.671 178.374 176.600 0.171 0.000 0.997 83 E CA 1.707 58.241 56.400 0.224 0.000 0.810 83 E CB -0.550 29.357 29.700 0.346 0.000 0.738 83 E HN 0.679 nan 8.360 nan 0.000 0.467 84 Y N 2.019 122.358 120.300 0.065 0.000 2.230 84 Y HA -0.033 4.346 4.550 -0.285 0.000 0.294 84 Y C 1.701 177.628 175.900 0.044 0.000 1.120 84 Y CA 1.763 59.901 58.100 0.064 0.000 1.129 84 Y CB 0.076 38.546 38.460 0.017 0.000 1.040 84 Y HN 0.068 nan 8.280 nan 0.000 0.519 85 N N -1.525 117.205 118.700 0.051 0.000 2.171 85 N HA 0.060 4.631 4.740 -0.282 0.000 0.212 85 N C -0.220 175.267 175.510 -0.039 0.000 1.184 85 N CA 0.399 53.423 53.050 -0.044 0.000 0.888 85 N CB 0.391 38.954 38.487 0.128 0.000 1.038 85 N HN 0.097 nan 8.380 nan 0.000 0.517 86 Q N 0.928 120.628 119.800 -0.166 0.000 2.461 86 Q HA -0.202 3.969 4.340 -0.282 0.000 0.264 86 Q C -1.126 174.928 176.000 0.089 0.000 1.085 86 Q CA 1.148 56.740 55.803 -0.351 0.000 1.006 86 Q CB -1.770 26.826 28.738 -0.236 0.000 1.437 86 Q HN 0.546 nan 8.270 nan 0.000 0.514 87 D N 0.339 120.911 120.400 0.287 0.000 2.346 87 D HA 0.025 4.496 4.640 -0.282 0.000 0.260 87 D C 0.845 177.393 176.300 0.413 0.000 1.252 87 D CA 0.019 54.217 54.000 0.330 0.000 0.895 87 D CB 0.715 41.719 40.800 0.340 0.000 1.097 87 D HN 0.039 nan 8.370 nan 0.000 0.489 88 K N 3.638 124.225 120.400 0.311 0.000 2.281 88 K HA -0.208 3.943 4.320 -0.282 0.000 0.203 88 K C 1.647 178.287 176.600 0.067 0.000 1.046 88 K CA 0.676 57.080 56.287 0.194 0.000 0.938 88 K CB 0.061 32.645 32.500 0.141 0.000 0.737 88 K HN 0.478 nan 8.250 nan 0.000 0.458 89 K N 1.613 122.073 120.400 0.100 0.000 2.032 89 K HA -0.127 4.024 4.320 -0.282 0.000 0.209 89 K C 2.201 178.776 176.600 -0.042 0.000 1.048 89 K CA 0.957 57.277 56.287 0.055 0.000 0.927 89 K CB -0.102 32.474 32.500 0.128 0.000 0.712 89 K HN 0.040 nan 8.250 nan 0.000 0.441 90 L N 1.042 122.238 121.223 -0.046 0.000 2.012 90 L HA -0.234 3.937 4.340 -0.282 0.000 0.210 90 L C 2.587 179.189 176.870 -0.448 0.000 1.073 90 L CA 1.960 56.666 54.840 -0.223 0.000 0.748 90 L CB -0.631 41.379 42.059 -0.082 0.000 0.891 90 L HN 0.291 nan 8.230 nan 0.000 0.431 91 K N -0.013 120.089 120.400 -0.496 0.000 2.217 91 K HA -0.173 3.978 4.320 -0.282 0.000 0.202 91 K C 1.835 178.254 176.600 -0.301 0.000 1.051 91 K CA 1.430 57.350 56.287 -0.611 0.000 0.952 91 K CB -0.412 31.670 32.500 -0.697 0.000 0.736 91 K HN 0.189 nan 8.250 nan 0.000 0.453 92 N N 1.257 119.850 118.700 -0.178 0.000 2.084 92 N HA -0.131 4.439 4.740 -0.282 0.000 0.190 92 N C 1.749 177.208 175.510 -0.086 0.000 1.030 92 N CA 1.856 54.866 53.050 -0.066 0.000 0.849 92 N CB -0.046 38.423 38.487 -0.030 0.000 1.012 92 N HN 0.369 nan 8.380 nan 0.000 0.423 93 I N 1.153 121.624 120.570 -0.166 0.000 2.252 93 I HA -0.179 3.821 4.170 -0.282 0.000 0.245 93 I C 2.588 178.545 176.117 -0.267 0.000 1.102 93 I CA 0.952 62.149 61.300 -0.172 0.000 1.385 93 I CB -0.441 37.465 38.000 -0.156 0.000 1.064 93 I HN 0.114 nan 8.210 nan 0.000 0.414 94 A N 0.333 122.837 122.820 -0.527 0.000 1.908 94 A HA -0.324 3.827 4.320 -0.282 0.000 0.218 94 A C 2.201 179.599 177.584 -0.310 0.000 1.181 94 A CA 2.242 53.815 52.037 -0.774 0.000 0.627 94 A CB -1.065 16.729 19.000 -2.010 0.000 0.818 94 A HN 0.523 nan 8.150 nan 0.000 0.445 95 H N 0.040 118.988 119.070 -0.203 0.000 2.387 95 H HA -0.066 4.321 4.556 -0.283 0.000 0.299 95 H C 1.792 177.148 175.328 0.047 0.000 1.090 95 H CA 1.926 58.020 56.048 0.077 0.000 1.332 95 H CB 0.107 29.935 29.762 0.110 0.000 1.386 95 H HN 0.242 nan 8.280 nan 0.000 0.516 96 K N 0.419 120.771 120.400 -0.080 0.000 2.147 96 K HA -0.086 4.064 4.320 -0.282 0.000 0.205 96 K C 1.820 178.370 176.600 -0.084 0.000 1.049 96 K CA 0.894 57.119 56.287 -0.103 0.000 0.936 96 K CB -0.301 32.163 32.500 -0.060 0.000 0.722 96 K HN 0.402 nan 8.250 nan 0.000 0.446 97 N N 0.874 119.548 118.700 -0.043 0.000 2.084 97 N HA -0.118 4.452 4.740 -0.282 0.000 0.190 97 N C 1.948 177.570 175.510 0.187 0.000 1.030 97 N CA 0.928 54.032 53.050 0.090 0.000 0.849 97 N CB -0.620 37.979 38.487 0.187 0.000 1.012 97 N HN -0.112 nan 8.380 nan 0.000 0.423 98 V N 1.780 121.798 119.914 0.174 0.000 2.324 98 V HA -0.217 3.734 4.120 -0.282 0.000 0.250 98 V C 2.314 178.451 176.094 0.071 0.000 1.060 98 V CA 1.329 63.743 62.300 0.190 0.000 1.042 98 V CB -0.572 31.325 31.823 0.124 0.000 0.650 98 V HN 0.285 nan 8.190 nan 0.000 0.450 99 L N -0.260 120.895 121.223 -0.113 0.000 2.083 99 L HA -0.152 4.019 4.340 -0.282 0.000 0.209 99 L C 2.672 179.530 176.870 -0.019 0.000 1.083 99 L CA 1.777 56.564 54.840 -0.088 0.000 0.752 99 L CB -0.656 41.317 42.059 -0.144 0.000 0.899 99 L HN 0.417 nan 8.230 nan 0.000 0.433 100 S N -0.203 115.471 115.700 -0.044 0.000 2.383 100 S HA -0.126 4.175 4.470 -0.282 0.000 0.227 100 S C 1.922 176.438 174.600 -0.141 0.000 1.026 100 S CA 1.052 59.190 58.200 -0.104 0.000 0.981 100 S CB -0.258 62.856 63.200 -0.143 0.000 0.818 100 S HN 0.323 nan 8.310 nan 0.000 0.472 101 F N 0.892 120.826 119.950 -0.028 0.000 2.186 101 F HA 0.052 4.412 4.527 -0.279 0.000 0.299 101 F C 2.041 177.938 175.800 0.162 0.000 1.090 101 F CA 0.736 58.706 58.000 -0.049 0.000 1.307 101 F CB -0.295 38.537 39.000 -0.280 0.000 1.019 101 F HN 0.270 nan 8.300 nan 0.000 0.489 102 L N 0.661 122.054 121.223 0.283 0.000 2.056 102 L HA -0.221 3.950 4.340 -0.282 0.000 0.207 102 L C 2.169 179.117 176.870 0.130 0.000 1.078 102 L CA 1.758 56.720 54.840 0.204 0.000 0.749 102 L CB -1.147 40.988 42.059 0.126 0.000 0.901 102 L HN 0.174 nan 8.230 nan 0.000 0.433 103 N N -0.036 118.712 118.700 0.081 0.000 2.104 103 N HA -0.297 4.274 4.740 -0.282 0.000 0.190 103 N C 2.200 177.742 175.510 0.053 0.000 1.024 103 N CA 1.575 54.651 53.050 0.044 0.000 0.853 103 N CB -0.117 38.376 38.487 0.010 0.000 1.008 103 N HN 0.435 nan 8.380 nan 0.000 0.424 104 R N 0.157 120.700 120.500 0.071 0.000 2.096 104 R HA -0.101 4.070 4.340 -0.282 0.000 0.235 104 R C 2.289 178.672 176.300 0.138 0.000 1.127 104 R CA 1.078 57.230 56.100 0.087 0.000 0.968 104 R CB -0.241 30.103 30.300 0.073 0.000 0.861 104 R HN 0.255 nan 8.270 nan 0.000 0.440 105 I N 1.345 122.030 120.570 0.191 0.000 2.406 105 I HA -0.148 3.853 4.170 -0.282 0.000 0.249 105 I C 1.261 177.397 176.117 0.032 0.000 1.122 105 I CA 1.277 62.627 61.300 0.083 0.000 1.431 105 I CB -0.274 37.705 38.000 -0.035 0.000 1.087 105 I HN 0.157 nan 8.210 nan 0.000 0.424 106 N N 1.263 119.989 118.700 0.044 0.000 2.205 106 N HA -0.138 4.433 4.740 -0.282 0.000 0.186 106 N C 1.090 176.612 175.510 0.019 0.000 1.015 106 N CA 1.215 54.280 53.050 0.024 0.000 0.862 106 N CB -0.434 38.070 38.487 0.028 0.000 0.986 106 N HN 0.458 nan 8.380 nan 0.000 0.429 107 N N 0.474 119.189 118.700 0.026 0.000 2.205 107 N HA 0.080 4.651 4.740 -0.282 0.000 0.201 107 N C -0.505 175.018 175.510 0.022 0.000 1.128 107 N CA -0.025 53.037 53.050 0.020 0.000 0.867 107 N CB 0.599 39.096 38.487 0.017 0.000 0.996 107 N HN -0.025 nan 8.380 nan 0.000 0.503 108 R N 0.646 121.163 120.500 0.028 0.000 3.188 108 R HA -0.150 4.021 4.340 -0.282 0.000 0.247 108 R C -0.666 175.655 176.300 0.036 0.000 0.918 108 R CA 0.396 56.514 56.100 0.030 0.000 0.629 108 R CB -2.433 27.877 30.300 0.018 0.000 1.087 108 R HN 0.317 nan 8.270 nan 0.000 0.462 109 I N 0.567 121.162 120.570 0.043 0.000 2.322 109 I HA 0.262 4.263 4.170 -0.282 0.000 0.292 109 I C 1.037 177.181 176.117 0.046 0.000 1.060 109 I CA 0.288 61.608 61.300 0.033 0.000 1.309 109 I CB 1.031 39.039 38.000 0.014 0.000 1.415 109 I HN 0.579 nan 8.210 nan 0.000 0.492 110 A N 6.293 129.139 122.820 0.045 0.000 2.610 110 A HA -0.175 3.976 4.320 -0.282 0.000 0.299 110 A C -0.300 177.333 177.584 0.082 0.000 1.487 110 A CA 0.461 52.532 52.037 0.058 0.000 0.743 110 A CB -1.932 17.099 19.000 0.052 0.000 1.070 110 A HN 0.636 nan 8.150 nan 0.000 0.439 111 L N 0.929 122.197 121.223 0.075 0.000 2.287 111 L HA 0.518 4.689 4.340 -0.282 0.000 0.287 111 L C 0.012 176.918 176.870 0.059 0.000 1.022 111 L CA -0.503 54.388 54.840 0.085 0.000 0.814 111 L CB 1.606 43.709 42.059 0.074 0.000 1.217 111 L HN 0.567 nan 8.230 nan 0.000 0.420 112 D N 2.363 122.797 120.400 0.057 0.000 2.502 112 D HA 0.111 4.582 4.640 -0.282 0.000 0.249 112 D C 1.155 177.404 176.300 -0.083 0.000 1.092 112 D CA -0.373 53.613 54.000 -0.022 0.000 0.839 112 D CB 1.319 42.112 40.800 -0.011 0.000 1.264 112 D HN 0.655 nan 8.370 nan 0.000 0.511 113 H N 3.346 122.367 119.070 -0.081 0.000 2.390 113 H HA -0.178 4.208 4.556 -0.283 0.000 0.298 113 H C 0.504 175.681 175.328 -0.253 0.000 1.106 113 H CA 1.390 57.290 56.048 -0.247 0.000 1.297 113 H CB -0.363 29.147 29.762 -0.421 0.000 1.375 113 H HN 0.557 nan 8.280 nan 0.000 0.509 114 H N 0.559 119.421 119.070 -0.345 0.000 2.560 114 H HA -0.040 4.346 4.556 -0.283 0.000 0.283 114 H C 0.657 175.977 175.328 -0.014 0.000 1.028 114 H CA 1.213 57.193 56.048 -0.115 0.000 1.221 114 H CB 0.264 29.928 29.762 -0.164 0.000 1.363 114 H HN 0.507 nan 8.280 nan 0.000 0.594 115 D N -1.097 119.381 120.400 0.130 0.000 2.500 115 D HA 0.075 4.546 4.640 -0.282 0.000 0.217 115 D C 1.621 178.061 176.300 0.232 0.000 1.159 115 D CA -0.029 54.149 54.000 0.296 0.000 0.828 115 D CB 0.364 41.398 40.800 0.391 0.000 1.039 115 D HN 0.293 nan 8.370 nan 0.000 0.512 116 L N 0.752 122.034 121.223 0.099 0.000 2.083 116 L HA -0.044 4.127 4.340 -0.282 0.000 0.209 116 L C 2.463 179.392 176.870 0.098 0.000 1.083 116 L CA 1.631 56.536 54.840 0.108 0.000 0.752 116 L CB -0.371 41.664 42.059 -0.039 0.000 0.899 116 L HN 0.103 nan 8.230 nan 0.000 0.433 117 G N -0.474 108.312 108.800 -0.025 0.000 2.414 117 G HA2 -0.241 3.550 3.960 -0.282 0.000 0.215 117 G HA3 -0.241 3.550 3.960 -0.282 0.000 0.215 117 G C 1.465 176.369 174.900 0.007 0.000 1.188 117 G CA 0.444 45.513 45.100 -0.052 0.000 0.783 117 G HN 0.244 nan 8.290 nan 0.000 0.537 118 F N 0.453 120.484 119.950 0.136 0.000 2.161 118 F HA -0.026 4.332 4.527 -0.283 0.000 0.300 118 F C 2.606 178.205 175.800 -0.334 0.000 1.089 118 F CA 0.450 58.460 58.000 0.016 0.000 1.282 118 F CB -0.125 39.017 39.000 0.236 0.000 1.010 118 F HN 0.048 nan 8.300 nan 0.000 0.485 119 L N -1.775 119.445 121.223 -0.005 0.000 2.044 119 L HA -0.209 3.962 4.340 -0.282 0.000 0.205 119 L C 1.913 178.317 176.870 -0.776 0.000 1.075 119 L CA 1.436 56.099 54.840 -0.295 0.000 0.747 119 L CB -0.561 41.480 42.059 -0.031 0.000 0.903 119 L HN 0.128 nan 8.230 nan 0.000 0.435 120 Y N -1.352 118.701 120.300 -0.413 0.000 2.509 120 Y HA -0.033 4.347 4.550 -0.284 0.000 0.270 120 Y C 2.618 178.237 175.900 -0.468 0.000 1.103 120 Y CA 0.646 58.461 58.100 -0.476 0.000 1.278 120 Y CB -0.115 38.171 38.460 -0.289 0.000 1.087 120 Y HN 0.042 nan 8.280 nan 0.000 0.542 121 T N 1.129 115.485 114.554 -0.330 0.000 2.732 121 T HA -0.067 4.113 4.350 -0.282 0.000 0.261 121 T C -0.748 173.601 174.700 -0.585 0.000 1.040 121 T CA 1.234 63.060 62.100 -0.456 0.000 1.145 121 T CB -1.220 67.366 68.868 -0.471 0.000 0.866 121 T HN 0.124 nan 8.240 nan 0.000 0.427 122 P HA 0.091 nan 4.420 nan 0.000 0.237 122 P C 1.219 178.317 177.300 -0.336 0.000 1.178 122 P CA 0.739 63.549 63.100 -0.484 0.000 0.766 122 P CB -0.078 31.261 31.700 -0.602 0.000 0.876 123 S N -2.286 113.158 115.700 -0.427 0.000 2.694 123 S HA 0.005 4.306 4.470 -0.282 0.000 0.225 123 S C 1.930 176.442 174.600 -0.148 0.000 1.012 123 S CA 0.521 58.570 58.200 -0.253 0.000 0.896 123 S CB -0.986 61.779 63.200 -0.725 0.000 0.838 123 S HN 0.088 nan 8.310 nan 0.000 0.604 124 C N 2.281 121.398 119.300 -0.304 0.000 2.538 124 C HA 0.177 4.467 4.460 -0.282 0.000 0.281 124 C C 3.104 177.938 174.990 -0.259 0.000 1.320 124 C CA 1.039 59.958 59.018 -0.166 0.000 1.714 124 C CB -1.374 26.333 27.740 -0.054 0.000 2.095 124 C HN 0.685 nan 8.230 nan 0.000 0.497 125 T N 1.818 116.140 114.554 -0.388 0.000 2.746 125 T HA -0.130 4.051 4.350 -0.282 0.000 0.267 125 T C 2.132 176.545 174.700 -0.478 0.000 1.039 125 T CA 1.669 63.446 62.100 -0.538 0.000 1.142 125 T CB -0.530 67.902 68.868 -0.727 0.000 0.866 125 T HN 0.612 nan 8.240 nan 0.000 0.444 126 A N 1.677 124.119 122.820 -0.630 0.000 1.859 126 A HA -0.251 3.900 4.320 -0.282 0.000 0.217 126 A C 2.236 179.203 177.584 -1.028 0.000 1.198 126 A CA 2.234 53.644 52.037 -1.046 0.000 0.629 126 A CB -0.881 17.201 19.000 -1.531 0.000 0.830 126 A HN 0.626 nan 8.150 nan 0.000 0.446 127 E N -1.860 117.683 120.200 -1.095 0.000 2.118 127 E HA -0.256 3.925 4.350 -0.282 0.000 0.195 127 E C 1.850 178.157 176.600 -0.489 0.000 0.992 127 E CA 1.463 57.217 56.400 -1.076 0.000 0.804 127 E CB -0.329 29.030 29.700 -0.569 0.000 0.741 127 E HN 0.734 nan 8.360 nan 0.000 0.458 128 Y N 1.152 121.225 120.300 -0.378 0.000 2.165 128 Y HA -0.236 4.143 4.550 -0.285 0.000 0.286 128 Y C 2.258 178.054 175.900 -0.174 0.000 1.155 128 Y CA 1.734 59.713 58.100 -0.202 0.000 1.164 128 Y CB 0.105 38.493 38.460 -0.120 0.000 0.978 128 Y HN -0.031 nan 8.280 nan 0.000 0.513 129 R N 0.158 120.527 120.500 -0.219 0.000 2.096 129 R HA -0.157 4.014 4.340 -0.282 0.000 0.235 129 R C 2.195 178.358 176.300 -0.228 0.000 1.127 129 R CA 1.795 57.778 56.100 -0.195 0.000 0.968 129 R CB -0.755 29.489 30.300 -0.094 0.000 0.861 129 R HN 0.486 nan 8.270 nan 0.000 0.440 130 I N 0.954 121.354 120.570 -0.282 0.000 2.339 130 I HA -0.182 3.819 4.170 -0.282 0.000 0.245 130 I C 1.514 177.537 176.117 -0.158 0.000 1.096 130 I CA 1.398 62.588 61.300 -0.184 0.000 1.408 130 I CB -0.095 37.762 38.000 -0.238 0.000 1.092 130 I HN 0.328 nan 8.210 nan 0.000 0.423 131 N N -0.836 117.725 118.700 -0.232 0.000 2.116 131 N HA 0.116 4.687 4.740 -0.282 0.000 0.230 131 N C 1.138 176.527 175.510 -0.201 0.000 1.326 131 N CA 0.546 53.501 53.050 -0.160 0.000 0.867 131 N CB 1.463 39.899 38.487 -0.086 0.000 1.174 131 N HN 0.231 nan 8.380 nan 0.000 0.506 132 G N 1.683 110.275 108.800 -0.347 0.000 2.153 132 G HA2 -0.327 3.464 3.960 -0.282 0.000 0.252 132 G HA3 -0.327 3.464 3.960 -0.282 0.000 0.252 132 G C -0.326 174.542 174.900 -0.054 0.000 0.994 132 G CA 0.503 45.337 45.100 -0.444 0.000 0.698 132 G HN 0.651 nan 8.290 nan 0.000 0.521 133 D N -0.606 119.799 120.400 0.008 0.000 2.531 133 D HA 0.241 4.712 4.640 -0.282 0.000 0.239 133 D C 1.514 177.945 176.300 0.219 0.000 1.144 133 D CA 0.782 54.840 54.000 0.098 0.000 0.869 133 D CB 1.138 41.995 40.800 0.095 0.000 1.160 133 D HN 0.372 nan 8.370 nan 0.000 0.484 134 V N 4.909 124.924 119.914 0.167 0.000 2.809 134 V HA -0.134 3.817 4.120 -0.282 0.000 0.256 134 V C 1.761 177.928 176.094 0.121 0.000 1.080 134 V CA 1.391 63.781 62.300 0.151 0.000 1.102 134 V CB -0.301 31.584 31.823 0.103 0.000 0.705 134 V HN 0.522 nan 8.190 nan 0.000 0.475 135 K N 0.495 120.984 120.400 0.149 0.000 2.116 135 K HA 0.099 4.249 4.320 -0.282 0.000 0.203 135 K C 2.287 178.965 176.600 0.131 0.000 1.052 135 K CA 1.300 57.670 56.287 0.138 0.000 0.952 135 K CB -0.594 32.013 32.500 0.178 0.000 0.729 135 K HN 0.549 nan 8.250 nan 0.000 0.446 136 A N 1.793 124.713 122.820 0.166 0.000 1.902 136 A HA -0.163 3.988 4.320 -0.282 0.000 0.217 136 A C 2.212 179.826 177.584 0.050 0.000 1.181 136 A CA 1.239 53.348 52.037 0.121 0.000 0.623 136 A CB -0.565 18.511 19.000 0.127 0.000 0.818 136 A HN 0.218 nan 8.150 nan 0.000 0.443 137 L N 0.169 121.414 121.223 0.036 0.000 2.017 137 L HA -0.160 4.011 4.340 -0.282 0.000 0.208 137 L C 2.341 179.172 176.870 -0.065 0.000 1.073 137 L CA 2.746 57.505 54.840 -0.135 0.000 0.745 137 L CB -0.640 41.245 42.059 -0.289 0.000 0.894 137 L HN 0.625 nan 8.230 nan 0.000 0.432 138 E N -0.420 119.773 120.200 -0.012 0.000 2.058 138 E HA -0.281 3.900 4.350 -0.282 0.000 0.194 138 E C 2.060 178.657 176.600 -0.005 0.000 0.997 138 E CA 1.366 57.763 56.400 -0.006 0.000 0.801 138 E CB -0.244 29.470 29.700 0.022 0.000 0.746 138 E HN 0.608 nan 8.360 nan 0.000 0.450 139 A N 0.377 123.219 122.820 0.037 0.000 1.908 139 A HA -0.193 3.957 4.320 -0.282 0.000 0.218 139 A C 2.431 179.991 177.584 -0.041 0.000 1.181 139 A CA 2.181 54.257 52.037 0.065 0.000 0.627 139 A CB -1.087 18.047 19.000 0.225 0.000 0.818 139 A HN 0.381 nan 8.150 nan 0.000 0.445 140 T N 0.445 114.986 114.554 -0.022 0.000 2.708 140 T HA -0.108 4.073 4.350 -0.282 0.000 0.266 140 T C 1.795 176.432 174.700 -0.104 0.000 1.037 140 T CA 1.500 63.553 62.100 -0.078 0.000 1.146 140 T CB -0.298 68.502 68.868 -0.113 0.000 0.865 140 T HN 0.329 nan 8.240 nan 0.000 0.435 141 I N 1.212 121.739 120.570 -0.071 0.000 2.286 141 I HA -0.099 3.902 4.170 -0.282 0.000 0.248 141 I C 2.260 178.321 176.117 -0.093 0.000 1.115 141 I CA 1.422 62.666 61.300 -0.092 0.000 1.392 141 I CB -0.894 37.052 38.000 -0.089 0.000 1.065 141 I HN 0.313 nan 8.210 nan 0.000 0.418 142 K N 0.962 121.295 120.400 -0.111 0.000 2.057 142 K HA -0.093 4.058 4.320 -0.282 0.000 0.206 142 K C 2.284 178.764 176.600 -0.200 0.000 1.050 142 K CA 1.472 57.687 56.287 -0.121 0.000 0.935 142 K CB -0.167 32.268 32.500 -0.108 0.000 0.715 142 K HN 0.266 nan 8.250 nan 0.000 0.439 143 A N 1.686 124.288 122.820 -0.364 0.000 1.883 143 A HA -0.179 3.972 4.320 -0.282 0.000 0.217 143 A C 2.400 179.838 177.584 -0.244 0.000 1.186 143 A CA 2.017 53.771 52.037 -0.471 0.000 0.624 143 A CB -0.815 17.668 19.000 -0.863 0.000 0.822 143 A HN 0.348 nan 8.150 nan 0.000 0.444 144 A N -0.018 122.700 122.820 -0.170 0.000 1.908 144 A HA -0.235 3.916 4.320 -0.282 0.000 0.218 144 A C 1.784 179.383 177.584 0.025 0.000 1.181 144 A CA 2.031 54.020 52.037 -0.081 0.000 0.627 144 A CB -0.657 18.259 19.000 -0.139 0.000 0.818 144 A HN 0.486 nan 8.150 nan 0.000 0.445 145 D N -0.732 119.690 120.400 0.037 0.000 2.144 145 D HA -0.107 4.364 4.640 -0.282 0.000 0.200 145 D C 1.910 178.194 176.300 -0.028 0.000 0.978 145 D CA 1.443 55.480 54.000 0.063 0.000 0.833 145 D CB -0.165 40.662 40.800 0.045 0.000 0.961 145 D HN 0.332 nan 8.370 nan 0.000 0.470 146 K N 0.719 121.071 120.400 -0.080 0.000 2.097 146 K HA -0.079 4.072 4.320 -0.282 0.000 0.206 146 K C 1.894 178.410 176.600 -0.139 0.000 1.049 146 K CA 0.408 56.635 56.287 -0.100 0.000 0.933 146 K CB -0.566 31.864 32.500 -0.117 0.000 0.717 146 K HN 0.045 nan 8.250 nan 0.000 0.442 147 L N 0.111 121.226 121.223 -0.181 0.000 2.141 147 L HA -0.066 4.105 4.340 -0.282 0.000 0.209 147 L C 1.893 178.561 176.870 -0.336 0.000 1.094 147 L CA 1.582 56.220 54.840 -0.338 0.000 0.763 147 L CB -0.379 41.473 42.059 -0.346 0.000 0.908 147 L HN 0.216 nan 8.230 nan 0.000 0.437 148 M N -0.289 119.238 119.600 -0.122 0.000 2.064 148 M HA -0.189 4.122 4.480 -0.282 0.000 0.260 148 M C 2.205 178.472 176.300 -0.055 0.000 1.073 148 M CA 2.138 57.415 55.300 -0.038 0.000 1.124 148 M CB -1.172 31.418 32.600 -0.017 0.000 1.326 148 M HN 0.516 nan 8.290 nan 0.000 0.410 149 E N 0.080 120.237 120.200 -0.072 0.000 2.077 149 E HA -0.257 3.924 4.350 -0.282 0.000 0.193 149 E C 2.115 178.663 176.600 -0.087 0.000 0.989 149 E CA 1.381 57.743 56.400 -0.063 0.000 0.800 149 E CB -0.577 29.091 29.700 -0.054 0.000 0.746 149 E HN 0.403 nan 8.360 nan 0.000 0.452 150 R N -0.638 119.773 120.500 -0.149 0.000 2.237 150 R HA -0.054 4.117 4.340 -0.282 0.000 0.219 150 R C 0.287 176.356 176.300 -0.385 0.000 1.080 150 R CA 0.518 56.479 56.100 -0.232 0.000 0.995 150 R CB -0.054 30.119 30.300 -0.211 0.000 0.875 150 R HN 0.130 nan 8.270 nan 0.000 0.462 173 I N 0.002 120.653 120.570 0.137 0.000 2.969 173 I HA 0.509 4.510 4.170 -0.282 0.000 0.307 173 I C 0.682 176.874 176.117 0.124 0.000 1.149 173 I CA -1.012 60.342 61.300 0.090 0.000 1.008 173 I CB 1.927 39.965 38.000 0.064 0.000 1.232 173 I HN 0.452 nan 8.210 nan 0.000 0.435 174 I N 3.206 123.867 120.570 0.150 0.000 2.423 174 I HA -0.220 3.780 4.170 -0.282 0.000 0.254 174 I C 2.003 178.211 176.117 0.152 0.000 1.151 174 I CA 1.644 63.038 61.300 0.156 0.000 1.421 174 I CB -0.772 37.362 38.000 0.223 0.000 1.079 174 I HN 0.681 nan 8.210 nan 0.000 0.431 175 N N -0.429 118.345 118.700 0.122 0.000 2.184 175 N HA -0.264 4.307 4.740 -0.282 0.000 0.190 175 N C 1.879 177.316 175.510 -0.121 0.000 1.011 175 N CA 1.617 54.565 53.050 -0.171 0.000 0.867 175 N CB -0.580 37.840 38.487 -0.112 0.000 0.993 175 N HN 0.424 nan 8.380 nan 0.000 0.433 176 C N 1.137 120.469 119.300 0.053 0.000 2.409 176 C HA -0.026 4.265 4.460 -0.282 0.000 0.284 176 C C 2.608 177.630 174.990 0.054 0.000 1.354 176 C CA 0.218 59.297 59.018 0.102 0.000 1.787 176 C CB -1.286 26.656 27.740 0.337 0.000 1.900 176 C HN 0.456 nan 8.230 nan 0.000 0.520 177 L N -0.180 121.074 121.223 0.051 0.000 2.127 177 L HA -0.170 4.001 4.340 -0.282 0.000 0.211 177 L C 2.513 179.384 176.870 0.001 0.000 1.089 177 L CA 1.034 55.926 54.840 0.086 0.000 0.757 177 L CB -0.570 41.557 42.059 0.113 0.000 0.899 177 L HN 0.358 nan 8.230 nan 0.000 0.434 178 L N -0.675 120.444 121.223 -0.173 0.000 2.209 178 L HA -0.114 4.057 4.340 -0.282 0.000 0.207 178 L C 2.200 178.885 176.870 -0.308 0.000 1.094 178 L CA 1.364 55.995 54.840 -0.347 0.000 0.790 178 L CB -1.103 40.597 42.059 -0.599 0.000 0.932 178 L HN 0.425 nan 8.230 nan 0.000 0.447 179 N N 0.766 119.263 118.700 -0.337 0.000 2.270 179 N HA -0.120 4.451 4.740 -0.282 0.000 0.181 179 N C 1.869 177.333 175.510 -0.076 0.000 1.016 179 N CA 0.937 53.835 53.050 -0.254 0.000 0.870 179 N CB 0.302 38.658 38.487 -0.219 0.000 0.979 179 N HN 0.415 nan 8.380 nan 0.000 0.431 180 I N -0.710 119.855 120.570 -0.008 0.000 2.916 180 I HA -0.111 3.889 4.170 -0.282 0.000 0.267 180 I C 1.562 177.689 176.117 0.018 0.000 1.263 180 I CA 0.639 61.931 61.300 -0.013 0.000 1.471 180 I CB -0.165 37.822 38.000 -0.021 0.000 1.089 180 I HN -0.078 nan 8.210 nan 0.000 0.468 181 Q N 1.445 121.347 119.800 0.171 0.000 2.170 181 Q HA -0.158 4.012 4.340 -0.282 0.000 0.203 181 Q C 2.279 178.436 176.000 0.262 0.000 0.976 181 Q CA 1.335 57.344 55.803 0.343 0.000 0.858 181 Q CB -0.673 28.287 28.738 0.371 0.000 0.907 181 Q HN 0.550 nan 8.270 nan 0.000 0.433 182 L N 0.613 121.918 121.223 0.135 0.000 2.043 182 L HA -0.177 3.994 4.340 -0.282 0.000 0.212 182 L C 2.022 178.936 176.870 0.074 0.000 1.075 182 L CA 1.608 56.495 54.840 0.077 0.000 0.752 182 L CB -0.663 41.391 42.059 -0.009 0.000 0.891 182 L HN 0.158 nan 8.230 nan 0.000 0.432 183 L N -2.136 119.087 121.223 0.001 0.000 2.109 183 L HA -0.166 4.005 4.340 -0.282 0.000 0.207 183 L C 2.409 179.268 176.870 -0.018 0.000 1.086 183 L CA 1.086 55.897 54.840 -0.050 0.000 0.760 183 L CB -0.568 41.431 42.059 -0.101 0.000 0.910 183 L HN 0.192 nan 8.230 nan 0.000 0.437 184 F N -0.819 119.211 119.950 0.134 0.000 2.171 184 F HA -0.268 4.100 4.527 -0.266 0.000 0.300 184 F C 2.399 178.293 175.800 0.156 0.000 1.090 184 F CA 1.203 59.299 58.000 0.159 0.000 1.293 184 F CB -0.340 38.738 39.000 0.130 0.000 1.013 184 F HN -0.008 nan 8.300 nan 0.000 0.486 185 F N 0.986 121.036 119.950 0.167 0.000 2.134 185 F HA -0.153 4.201 4.527 -0.289 0.000 0.299 185 F C 2.293 178.031 175.800 -0.103 0.000 1.097 185 F CA 1.204 59.224 58.000 0.033 0.000 1.264 185 F CB -0.675 38.318 39.000 -0.012 0.000 1.001 185 F HN -0.103 nan 8.300 nan 0.000 0.479 186 A N -0.365 122.306 122.820 -0.248 0.000 1.902 186 A HA -0.244 3.907 4.320 -0.282 0.000 0.217 186 A C 2.123 179.377 177.584 -0.550 0.000 1.181 186 A CA 1.658 53.296 52.037 -0.665 0.000 0.623 186 A CB -1.723 16.567 19.000 -1.183 0.000 0.818 186 A HN 0.663 nan 8.150 nan 0.000 0.443 187 Y N 0.978 121.103 120.300 -0.292 0.000 2.145 187 Y HA -0.207 4.170 4.550 -0.287 0.000 0.286 187 Y C 2.117 177.966 175.900 -0.086 0.000 1.145 187 Y CA 2.240 60.328 58.100 -0.021 0.000 1.148 187 Y CB -0.472 38.061 38.460 0.123 0.000 0.981 187 Y HN 0.482 nan 8.280 nan 0.000 0.507 188 E N -0.460 119.505 120.200 -0.391 0.000 2.110 188 E HA -0.225 3.955 4.350 -0.282 0.000 0.193 188 E C 2.162 178.471 176.600 -0.485 0.000 0.988 188 E CA 1.261 57.374 56.400 -0.478 0.000 0.804 188 E CB -0.082 29.480 29.700 -0.230 0.000 0.745 188 E HN 0.506 nan 8.360 nan 0.000 0.458 189 Q N -0.503 118.941 119.800 -0.594 0.000 2.123 189 Q HA -0.077 4.094 4.340 -0.282 0.000 0.199 189 Q C 2.278 178.071 176.000 -0.345 0.000 0.966 189 Q CA 1.828 57.306 55.803 -0.541 0.000 0.845 189 Q CB -0.068 28.181 28.738 -0.815 0.000 0.907 189 Q HN 0.429 nan 8.270 nan 0.000 0.439 190 T N -4.819 109.553 114.554 -0.303 0.000 2.990 190 T HA 0.305 4.486 4.350 -0.282 0.000 0.250 190 T C 1.404 176.039 174.700 -0.109 0.000 1.041 190 T CA 0.783 62.797 62.100 -0.143 0.000 1.010 190 T CB 0.498 69.364 68.868 -0.004 0.000 1.003 190 T HN 0.341 nan 8.240 nan 0.000 0.499 191 G N 1.811 110.473 108.800 -0.231 0.000 2.175 191 G HA2 -0.261 3.530 3.960 -0.282 0.000 0.265 191 G HA3 -0.261 3.530 3.960 -0.282 0.000 0.265 191 G C -0.108 174.830 174.900 0.064 0.000 0.979 191 G CA 0.312 45.284 45.100 -0.213 0.000 0.663 191 G HN 0.708 nan 8.290 nan 0.000 0.533 192 D N 0.618 121.133 120.400 0.191 0.000 2.374 192 D HA 0.297 4.768 4.640 -0.282 0.000 0.240 192 D C 1.381 177.906 176.300 0.374 0.000 1.229 192 D CA -0.223 53.923 54.000 0.243 0.000 0.895 192 D CB 0.286 41.199 40.800 0.188 0.000 1.046 192 D HN 0.475 nan 8.370 nan 0.000 0.498 193 E N 2.451 122.817 120.200 0.277 0.000 2.267 193 E HA -0.225 3.955 4.350 -0.282 0.000 0.197 193 E C 1.903 178.510 176.600 0.011 0.000 0.998 193 E CA 0.915 57.401 56.400 0.143 0.000 0.830 193 E CB 0.220 29.959 29.700 0.065 0.000 0.751 193 E HN 0.579 nan 8.360 nan 0.000 0.491 194 K N -0.216 120.164 120.400 -0.033 0.000 2.147 194 K HA -0.196 3.955 4.320 -0.282 0.000 0.205 194 K C 1.411 177.942 176.600 -0.114 0.000 1.049 194 K CA 1.329 57.545 56.287 -0.117 0.000 0.936 194 K CB -0.357 32.032 32.500 -0.186 0.000 0.722 194 K HN 0.209 nan 8.250 nan 0.000 0.446 195 Y N 1.417 121.719 120.300 0.003 0.000 2.128 195 Y HA -0.163 4.218 4.550 -0.281 0.000 0.284 195 Y C 2.875 178.709 175.900 -0.110 0.000 1.154 195 Y CA 1.671 59.759 58.100 -0.019 0.000 1.149 195 Y CB -0.166 38.326 38.460 0.054 0.000 0.976 195 Y HN 0.080 nan 8.280 nan 0.000 0.505 196 R N 0.503 121.007 120.500 0.007 0.000 2.090 196 R HA -0.176 3.995 4.340 -0.282 0.000 0.228 196 R C 2.043 178.265 176.300 -0.129 0.000 1.110 196 R CA 1.520 57.511 56.100 -0.183 0.000 0.973 196 R CB -0.136 29.819 30.300 -0.575 0.000 0.869 196 R HN 0.438 nan 8.270 nan 0.000 0.440 197 Q N -0.323 119.420 119.800 -0.095 0.000 2.050 197 Q HA -0.138 4.033 4.340 -0.282 0.000 0.202 197 Q C 2.136 178.111 176.000 -0.041 0.000 0.980 197 Q CA 1.842 57.614 55.803 -0.052 0.000 0.840 197 Q CB 0.005 28.714 28.738 -0.047 0.000 0.898 197 Q HN 0.181 nan 8.270 nan 0.000 0.424 198 V N 0.921 120.801 119.914 -0.057 0.000 2.343 198 V HA -0.279 3.671 4.120 -0.282 0.000 0.247 198 V C 2.234 178.275 176.094 -0.088 0.000 1.051 198 V CA 1.741 64.006 62.300 -0.057 0.000 1.036 198 V CB -1.006 30.807 31.823 -0.017 0.000 0.654 198 V HN 0.417 nan 8.190 nan 0.000 0.451 199 A N -0.171 122.539 122.820 -0.184 0.000 1.858 199 A HA -0.171 3.980 4.320 -0.282 0.000 0.216 199 A C 2.418 179.924 177.584 -0.130 0.000 1.190 199 A CA 2.203 54.017 52.037 -0.371 0.000 0.617 199 A CB -0.787 17.510 19.000 -1.171 0.000 0.827 199 A HN 0.308 nan 8.150 nan 0.000 0.443 200 V N 0.996 120.897 119.914 -0.022 0.000 2.295 200 V HA -0.279 3.672 4.120 -0.282 0.000 0.246 200 V C 2.370 178.597 176.094 0.221 0.000 1.049 200 V CA 2.242 64.637 62.300 0.159 0.000 1.024 200 V CB -1.033 30.899 31.823 0.182 0.000 0.648 200 V HN 0.560 nan 8.190 nan 0.000 0.447 201 N N -0.325 118.463 118.700 0.148 0.000 2.069 201 N HA -0.215 4.355 4.740 -0.282 0.000 0.191 201 N C 1.845 177.405 175.510 0.084 0.000 1.031 201 N CA 1.941 55.074 53.050 0.137 0.000 0.852 201 N CB -0.561 37.951 38.487 0.041 0.000 1.018 201 N HN 0.657 nan 8.380 nan 0.000 0.423 202 H N -0.640 118.385 119.070 -0.075 0.000 2.423 202 H HA -0.013 4.373 4.556 -0.283 0.000 0.297 202 H C 1.821 177.100 175.328 -0.083 0.000 1.075 202 H CA 1.092 57.044 56.048 -0.160 0.000 1.342 202 H CB -0.249 29.309 29.762 -0.340 0.000 1.395 202 H HN 0.179 nan 8.280 nan 0.000 0.530 203 F N -0.096 119.827 119.950 -0.045 0.000 2.069 203 F HA -0.292 4.070 4.527 -0.275 0.000 0.298 203 F C 1.584 177.267 175.800 -0.195 0.000 1.113 203 F CA 1.696 59.614 58.000 -0.137 0.000 1.214 203 F CB -0.713 38.139 39.000 -0.246 0.000 0.978 203 F HN 0.189 nan 8.300 nan 0.000 0.474 204 Y N 0.037 120.397 120.300 0.100 0.000 2.242 204 Y HA -0.135 4.247 4.550 -0.280 0.000 0.291 204 Y C 2.622 178.420 175.900 -0.170 0.000 1.137 204 Y CA 0.964 59.064 58.100 -0.001 0.000 1.181 204 Y CB -0.959 37.568 38.460 0.112 0.000 0.989 204 Y HN 0.193 nan 8.280 nan 0.000 0.527 205 A N -0.438 122.339 122.820 -0.071 0.000 1.908 205 A HA -0.213 3.938 4.320 -0.282 0.000 0.218 205 A C 2.355 179.782 177.584 -0.262 0.000 1.181 205 A CA 2.160 54.085 52.037 -0.186 0.000 0.627 205 A CB -0.952 17.865 19.000 -0.305 0.000 0.818 205 A HN 0.399 nan 8.150 nan 0.000 0.445 206 S N -0.115 115.363 115.700 -0.369 0.000 2.345 206 S HA 0.007 4.307 4.470 -0.282 0.000 0.220 206 S C 2.384 176.806 174.600 -0.297 0.000 1.031 206 S CA 1.150 59.153 58.200 -0.329 0.000 0.996 206 S CB -0.608 62.399 63.200 -0.322 0.000 0.882 206 S HN 0.818 nan 8.310 nan 0.000 0.445 207 A N 2.733 125.289 122.820 -0.441 0.000 1.883 207 A HA -0.177 3.974 4.320 -0.282 0.000 0.217 207 A C 1.885 179.378 177.584 -0.151 0.000 1.186 207 A CA 1.802 53.641 52.037 -0.330 0.000 0.624 207 A CB -0.691 18.068 19.000 -0.402 0.000 0.822 207 A HN 0.447 nan 8.150 nan 0.000 0.444 208 N N -0.130 118.504 118.700 -0.110 0.000 2.409 208 N HA -0.037 4.534 4.740 -0.282 0.000 0.179 208 N C 0.991 176.456 175.510 -0.075 0.000 1.032 208 N CA 0.965 53.980 53.050 -0.059 0.000 0.898 208 N CB -0.236 38.238 38.487 -0.021 0.000 0.971 208 N HN 0.523 nan 8.380 nan 0.000 0.441 209 N N -0.583 118.054 118.700 -0.104 0.000 2.348 209 N HA 0.096 4.666 4.740 -0.282 0.000 0.183 209 N C 0.700 176.153 175.510 -0.094 0.000 1.094 209 N CA 0.261 53.247 53.050 -0.107 0.000 0.885 209 N CB 1.101 39.506 38.487 -0.137 0.000 1.065 209 N HN -0.032 nan 8.380 nan 0.000 0.472 210 V N 0.991 120.851 119.914 -0.090 0.000 3.319 210 V HA 0.241 4.192 4.120 -0.282 0.000 0.317 210 V C 0.006 176.100 176.094 0.001 0.000 1.411 210 V CA 0.074 62.349 62.300 -0.042 0.000 1.112 210 V CB 0.794 32.588 31.823 -0.049 0.000 1.031 210 V HN -0.173 nan 8.190 nan 0.000 0.448 211 V N 0.845 120.737 119.914 -0.037 0.000 2.540 211 V HA 0.472 4.423 4.120 -0.282 0.000 0.302 211 V C 0.278 176.322 176.094 -0.083 0.000 1.035 211 V CA -0.976 61.292 62.300 -0.053 0.000 0.873 211 V CB 2.135 33.913 31.823 -0.074 0.000 0.992 211 V HN 0.340 nan 8.190 nan 0.000 0.428 212 R N 1.768 122.187 120.500 -0.135 0.000 2.637 212 R HA 0.191 4.362 4.340 -0.282 0.000 0.269 212 R C 0.821 177.033 176.300 -0.147 0.000 1.089 212 R CA -0.254 55.731 56.100 -0.192 0.000 1.177 212 R CB 0.601 30.726 30.300 -0.291 0.000 1.091 212 R HN 0.936 nan 8.270 nan 0.000 0.540 213 D N -0.013 120.311 120.400 -0.127 0.000 2.351 213 D HA -0.171 4.300 4.640 -0.282 0.000 0.216 213 D C 0.649 176.905 176.300 -0.073 0.000 0.968 213 D CA 0.892 54.842 54.000 -0.083 0.000 0.899 213 D CB -0.134 40.627 40.800 -0.065 0.000 0.907 213 D HN 0.565 nan 8.370 nan 0.000 0.514 214 D N -1.047 119.292 120.400 -0.102 0.000 2.325 214 D HA 0.078 4.549 4.640 -0.282 0.000 0.225 214 D C 0.233 176.457 176.300 -0.127 0.000 1.096 214 D CA -0.059 53.904 54.000 -0.062 0.000 0.844 214 D CB 0.127 40.919 40.800 -0.013 0.000 0.925 214 D HN 0.028 nan 8.370 nan 0.000 0.513 215 S N -1.695 113.892 115.700 -0.190 0.000 2.765 215 S HA -0.207 4.094 4.470 -0.282 0.000 0.266 215 S C 0.376 174.678 174.600 -0.498 0.000 1.302 215 S CA 0.736 58.792 58.200 -0.238 0.000 1.274 215 S CB -2.050 61.089 63.200 -0.101 0.000 1.559 215 S HN 0.614 nan 8.310 nan 0.000 0.658 216 S N 1.447 116.713 115.700 -0.725 0.000 2.548 216 S HA 0.664 4.965 4.470 -0.282 0.000 0.277 216 S C 0.525 174.970 174.600 -0.258 0.000 1.315 216 S CA 0.184 57.938 58.200 -0.744 0.000 1.050 216 S CB 1.005 63.805 63.200 -0.666 0.000 0.918 216 S HN 0.946 nan 8.310 nan 0.000 0.497 217 A N 4.650 127.410 122.820 -0.100 0.000 2.483 217 A HA 0.537 4.688 4.320 -0.282 0.000 0.238 217 A C -0.329 177.380 177.584 0.210 0.000 1.070 217 A CA -0.189 51.890 52.037 0.070 0.000 0.770 217 A CB -0.086 19.000 19.000 0.143 0.000 1.008 217 A HN 0.896 nan 8.150 nan 0.000 0.497 218 F N -0.104 119.832 119.950 -0.024 0.000 2.782 218 F HA 0.632 4.989 4.527 -0.283 0.000 0.366 218 F C 0.174 175.951 175.800 -0.038 0.000 1.171 218 F CA -1.046 56.903 58.000 -0.084 0.000 1.064 218 F CB 1.627 40.489 39.000 -0.229 0.000 1.449 218 F HN 0.868 nan 8.300 nan 0.000 0.520 219 H N -0.677 117.956 119.070 -0.728 0.000 2.569 219 H HA 0.490 4.877 4.556 -0.282 0.000 0.357 219 H C -0.709 174.162 175.328 -0.761 0.000 1.153 219 H CA -0.736 54.915 56.048 -0.662 0.000 1.193 219 H CB 1.299 30.580 29.762 -0.802 0.000 1.602 219 H HN 0.410 nan 8.280 nan 0.000 0.523 220 T N 1.271 115.589 114.554 -0.394 0.000 2.814 220 T HA 0.254 4.434 4.350 -0.282 0.000 0.284 220 T C -0.101 174.364 174.700 -0.392 0.000 0.998 220 T CA -0.775 61.061 62.100 -0.439 0.000 0.935 220 T CB 0.157 68.844 68.868 -0.303 0.000 1.167 220 T HN 0.442 nan 8.240 nan 0.000 0.545 221 F N 1.510 121.383 119.950 -0.130 0.000 2.579 221 F HA -0.031 4.328 4.527 -0.281 0.000 0.397 221 F C 0.629 176.336 175.800 -0.155 0.000 1.027 221 F CA 0.031 57.986 58.000 -0.075 0.000 1.217 221 F CB 0.133 39.147 39.000 0.022 0.000 0.986 221 F HN 0.599 nan 8.300 nan 0.000 0.551 222 Y N 1.945 122.308 120.300 0.105 0.000 2.500 222 Y HA 0.222 4.602 4.550 -0.282 0.000 0.270 222 Y C 0.043 175.630 175.900 -0.521 0.000 1.134 222 Y CA -0.275 57.641 58.100 -0.307 0.000 1.293 222 Y CB -0.205 37.905 38.460 -0.582 0.000 1.063 222 Y HN 0.253 nan 8.280 nan 0.000 0.534 223 F N -0.633 119.428 119.950 0.185 0.000 2.563 223 F HA 0.239 4.597 4.527 -0.282 0.000 0.316 223 F C 0.111 175.910 175.800 -0.002 0.000 1.076 223 F CA -1.918 56.127 58.000 0.074 0.000 0.921 223 F CB 0.771 39.801 39.000 0.050 0.000 1.209 223 F HN -0.321 nan 8.300 nan 0.000 0.462 224 D N 4.414 124.910 120.400 0.160 0.000 2.520 224 D HA -0.009 4.462 4.640 -0.282 0.000 0.243 224 D C -1.522 174.745 176.300 -0.055 0.000 1.160 224 D CA -0.777 53.248 54.000 0.041 0.000 0.877 224 D CB 1.280 42.106 40.800 0.043 0.000 1.150 224 D HN 0.205 nan 8.370 nan 0.000 0.494 225 P HA -0.056 nan 4.420 nan 0.000 0.234 225 P C 0.502 177.690 177.300 -0.187 0.000 1.167 225 P CA 0.846 63.731 63.100 -0.357 0.000 0.763 225 P CB 0.470 31.877 31.700 -0.489 0.000 0.835 226 E N -0.777 119.363 120.200 -0.099 0.000 2.290 226 E HA 0.005 4.186 4.350 -0.282 0.000 0.197 226 E C 1.546 178.121 176.600 -0.042 0.000 0.948 226 E CA 1.252 57.616 56.400 -0.060 0.000 0.895 226 E CB 0.222 29.901 29.700 -0.035 0.000 0.865 226 E HN 0.294 nan 8.360 nan 0.000 0.486 227 T N -4.042 110.495 114.554 -0.028 0.000 2.975 227 T HA 0.292 4.473 4.350 -0.282 0.000 0.261 227 T C 1.536 176.232 174.700 -0.006 0.000 0.984 227 T CA 0.473 62.566 62.100 -0.012 0.000 0.911 227 T CB 1.021 69.891 68.868 0.004 0.000 1.127 227 T HN 0.207 nan 8.240 nan 0.000 0.514 228 G N 1.629 110.431 108.800 0.005 0.000 2.162 228 G HA2 -0.253 3.538 3.960 -0.282 0.000 0.260 228 G HA3 -0.253 3.538 3.960 -0.282 0.000 0.260 228 G C -0.202 174.774 174.900 0.127 0.000 0.976 228 G CA 0.237 45.346 45.100 0.017 0.000 0.655 228 G HN 0.694 nan 8.290 nan 0.000 0.533 229 E N 1.349 121.627 120.200 0.129 0.000 2.392 229 E HA 0.311 4.492 4.350 -0.282 0.000 0.264 229 E C -2.185 174.568 176.600 0.254 0.000 1.024 229 E CA -1.525 54.970 56.400 0.157 0.000 0.903 229 E CB 0.581 30.329 29.700 0.080 0.000 0.963 229 E HN 0.163 nan 8.360 nan 0.000 0.432 230 P HA -0.045 nan 4.420 nan 0.000 0.264 230 P C -0.748 176.522 177.300 -0.050 0.000 1.193 230 P CA 0.394 63.519 63.100 0.042 0.000 0.763 230 P CB 0.349 32.069 31.700 0.034 0.000 0.810 231 L N 3.901 125.036 121.223 -0.148 0.000 2.313 231 L HA 0.184 4.355 4.340 -0.282 0.000 0.282 231 L C 1.159 177.979 176.870 -0.084 0.000 1.092 231 L CA -0.608 54.187 54.840 -0.076 0.000 0.831 231 L CB 0.135 42.160 42.059 -0.056 0.000 1.159 231 L HN 0.209 nan 8.230 nan 0.000 0.442 232 K N 2.381 122.755 120.400 -0.042 0.000 2.448 232 K HA 0.100 4.251 4.320 -0.282 0.000 0.278 232 K C 1.111 177.683 176.600 -0.047 0.000 1.009 232 K CA 0.932 57.195 56.287 -0.040 0.000 0.995 232 K CB 0.710 33.203 32.500 -0.013 0.000 0.917 232 K HN 0.889 nan 8.250 nan 0.000 0.481 233 G N 1.152 109.916 108.800 -0.060 0.000 2.212 233 G HA2 -0.262 3.529 3.960 -0.282 0.000 0.266 233 G HA3 -0.262 3.529 3.960 -0.282 0.000 0.266 233 G C 0.101 174.940 174.900 -0.102 0.000 0.978 233 G CA 0.276 45.340 45.100 -0.061 0.000 0.632 233 G HN 0.407 nan 8.290 nan 0.000 0.537 234 V N 2.290 122.130 119.914 -0.123 0.000 2.432 234 V HA 0.557 4.507 4.120 -0.282 0.000 0.271 234 V C 0.681 176.644 176.094 -0.218 0.000 1.046 234 V CA 0.327 62.541 62.300 -0.144 0.000 0.945 234 V CB 1.313 33.080 31.823 -0.093 0.000 0.992 234 V HN 0.336 nan 8.190 nan 0.000 0.471 235 T N 5.089 119.507 114.554 -0.226 0.000 2.902 235 T HA 0.500 4.680 4.350 -0.282 0.000 0.283 235 T C 0.078 174.531 174.700 -0.412 0.000 1.009 235 T CA -0.824 61.097 62.100 -0.299 0.000 1.051 235 T CB 0.984 69.703 68.868 -0.248 0.000 0.999 235 T HN 0.584 nan 8.240 nan 0.000 0.474 236 R N 2.168 122.331 120.500 -0.561 0.000 2.484 236 R HA 0.190 4.361 4.340 -0.282 0.000 0.293 236 R C 0.150 176.277 176.300 -0.288 0.000 1.023 236 R CA 0.119 55.819 56.100 -0.667 0.000 1.037 236 R CB -0.048 29.797 30.300 -0.758 0.000 0.951 236 R HN 0.558 nan 8.270 nan 0.000 0.418 237 Q N 2.026 121.701 119.800 -0.208 0.000 2.347 237 Q HA 0.523 4.694 4.340 -0.282 0.000 0.262 237 Q C 0.104 176.017 176.000 -0.144 0.000 0.980 237 Q CA -0.357 55.134 55.803 -0.520 0.000 0.867 237 Q CB 2.093 30.402 28.738 -0.716 0.000 1.242 237 Q HN 0.853 nan 8.270 nan 0.000 0.453 238 G N 0.855 109.649 108.800 -0.009 0.000 2.663 238 G HA2 -0.315 3.475 3.960 -0.282 0.000 0.686 238 G HA3 -0.315 3.475 3.960 -0.282 0.000 0.686 238 G C -0.545 174.668 174.900 0.520 0.000 1.288 238 G CA -0.443 44.867 45.100 0.350 0.000 0.836 238 G HN 0.633 nan 8.290 nan 0.000 0.584 239 Y N 1.256 121.650 120.300 0.155 0.000 2.145 239 Y HA 0.250 4.630 4.550 -0.282 0.000 0.286 239 Y C 1.828 177.943 175.900 0.357 0.000 1.145 239 Y CA 2.862 61.091 58.100 0.214 0.000 1.148 239 Y CB -0.058 38.291 38.460 -0.186 0.000 0.981 239 Y HN 1.599 nan 8.280 nan 0.000 0.507 240 S N -2.333 113.496 115.700 0.215 0.000 2.672 240 S HA 0.225 4.526 4.470 -0.282 0.000 0.271 240 S C -0.017 174.748 174.600 0.274 0.000 1.171 240 S CA -0.407 57.873 58.200 0.134 0.000 0.817 240 S CB 0.828 64.076 63.200 0.080 0.000 1.150 240 S HN 0.106 nan 8.310 nan 0.000 0.478 241 D N 0.715 121.298 120.400 0.305 0.000 2.311 241 D HA -0.007 4.464 4.640 -0.282 0.000 0.212 241 D C 0.847 177.393 176.300 0.410 0.000 0.972 241 D CA 1.349 55.651 54.000 0.503 0.000 0.887 241 D CB -0.067 41.002 40.800 0.448 0.000 0.915 241 D HN 0.623 nan 8.370 nan 0.000 0.497 242 E N -0.483 119.862 120.200 0.242 0.000 2.481 242 E HA 0.070 4.251 4.350 -0.282 0.000 0.198 242 E C 0.750 177.412 176.600 0.104 0.000 1.027 242 E CA -0.204 56.273 56.400 0.130 0.000 0.900 242 E CB 0.537 30.291 29.700 0.090 0.000 0.993 242 E HN 0.145 nan 8.360 nan 0.000 0.482 243 S N -1.067 114.727 115.700 0.157 0.000 2.677 243 S HA 0.615 4.916 4.470 -0.282 0.000 0.290 243 S C 0.191 174.867 174.600 0.127 0.000 1.124 243 S CA -0.761 57.481 58.200 0.069 0.000 1.017 243 S CB 1.344 64.557 63.200 0.021 0.000 1.215 243 S HN -0.151 nan 8.310 nan 0.000 0.524 244 S N 0.812 116.558 115.700 0.076 0.000 2.652 244 S HA 0.247 4.548 4.470 -0.282 0.000 0.252 244 S C -1.282 173.436 174.600 0.196 0.000 1.219 244 S CA -0.521 57.784 58.200 0.176 0.000 1.151 244 S CB -0.033 63.306 63.200 0.232 0.000 1.080 244 S HN 0.663 nan 8.310 nan 0.000 0.481 245 W N 4.431 125.784 121.300 0.088 0.000 2.443 245 W HA 0.235 4.727 4.660 -0.279 0.000 0.335 245 W C 0.969 177.568 176.519 0.134 0.000 1.382 245 W CA -0.121 57.297 57.345 0.121 0.000 1.305 245 W CB 0.017 29.615 29.460 0.229 0.000 1.283 245 W HN 0.726 nan 8.180 nan 0.000 0.567 246 A N 5.979 128.819 122.820 0.034 0.000 1.873 246 A HA -0.195 3.955 4.320 -0.282 0.000 0.215 246 A C 2.140 179.558 177.584 -0.276 0.000 1.186 246 A CA 1.769 53.794 52.037 -0.019 0.000 0.616 246 A CB -0.529 18.511 19.000 0.067 0.000 0.823 246 A HN 0.764 nan 8.150 nan 0.000 0.442 247 R N -0.547 119.491 120.500 -0.771 0.000 2.092 247 R HA -0.063 4.108 4.340 -0.282 0.000 0.231 247 R C 2.204 177.689 176.300 -1.359 0.000 1.119 247 R CA 1.428 56.879 56.100 -1.081 0.000 0.970 247 R CB -0.668 29.022 30.300 -1.017 0.000 0.864 247 R HN 0.446 nan 8.270 nan 0.000 0.440 248 G N 0.242 108.127 108.800 -1.526 0.000 2.440 248 G HA2 -0.356 3.435 3.960 -0.282 0.000 0.218 248 G HA3 -0.356 3.435 3.960 -0.282 0.000 0.218 248 G C 1.323 176.153 174.900 -0.116 0.000 1.154 248 G CA 0.857 45.692 45.100 -0.441 0.000 0.767 248 G HN 0.353 nan 8.290 nan 0.000 0.552 249 Q N 0.648 120.382 119.800 -0.111 0.000 2.084 249 Q HA 0.093 4.263 4.340 -0.282 0.000 0.202 249 Q C 2.683 178.610 176.000 -0.122 0.000 0.978 249 Q CA 1.952 57.755 55.803 -0.001 0.000 0.844 249 Q CB -0.607 28.249 28.738 0.197 0.000 0.898 249 Q HN 0.388 nan 8.270 nan 0.000 0.426 250 A N -0.839 121.803 122.820 -0.296 0.000 1.930 250 A HA -0.149 4.002 4.320 -0.282 0.000 0.217 250 A C 1.916 179.399 177.584 -0.168 0.000 1.175 250 A CA 1.176 52.966 52.037 -0.412 0.000 0.627 250 A CB -1.178 17.484 19.000 -0.563 0.000 0.815 250 A HN 0.670 nan 8.150 nan 0.000 0.443 251 W N -0.269 120.963 121.300 -0.114 0.000 2.342 251 W HA -0.103 4.384 4.660 -0.287 0.000 0.297 251 W C 2.458 178.986 176.519 0.015 0.000 1.213 251 W CA 0.485 57.821 57.345 -0.014 0.000 1.251 251 W CB -0.175 29.302 29.460 0.029 0.000 1.136 251 W HN 0.448 nan 8.180 nan 0.000 0.526 252 G N 0.453 109.380 108.800 0.212 0.000 2.394 252 G HA2 -0.219 3.572 3.960 -0.282 0.000 0.214 252 G HA3 -0.219 3.572 3.960 -0.282 0.000 0.214 252 G C 1.311 176.289 174.900 0.129 0.000 1.176 252 G CA 0.968 46.150 45.100 0.136 0.000 0.786 252 G HN 0.190 nan 8.290 nan 0.000 0.533 253 I N -0.926 119.665 120.570 0.035 0.000 2.286 253 I HA -0.175 3.826 4.170 -0.282 0.000 0.248 253 I C 2.385 178.650 176.117 0.246 0.000 1.115 253 I CA 1.161 62.471 61.300 0.016 0.000 1.392 253 I CB -0.168 37.687 38.000 -0.241 0.000 1.065 253 I HN 0.291 nan 8.210 nan 0.000 0.418 254 Y N 0.737 121.067 120.300 0.051 0.000 2.301 254 Y HA -0.034 4.339 4.550 -0.294 0.000 0.295 254 Y C 2.530 178.491 175.900 0.103 0.000 1.119 254 Y CA 0.598 58.739 58.100 0.069 0.000 1.162 254 Y CB -0.008 38.447 38.460 -0.008 0.000 1.046 254 Y HN 0.111 nan 8.280 nan 0.000 0.538 255 G N 0.752 109.674 108.800 0.204 0.000 2.432 255 G HA2 -0.245 3.546 3.960 -0.282 0.000 0.219 255 G HA3 -0.245 3.546 3.960 -0.282 0.000 0.219 255 G C 1.497 176.522 174.900 0.209 0.000 1.135 255 G CA 1.030 46.196 45.100 0.110 0.000 0.767 255 G HN 0.416 nan 8.290 nan 0.000 0.550 256 I N 1.551 122.286 120.570 0.274 0.000 2.163 256 I HA -0.090 3.911 4.170 -0.282 0.000 0.240 256 I C 0.027 176.246 176.117 0.169 0.000 1.081 256 I CA 1.041 62.533 61.300 0.319 0.000 1.353 256 I CB -0.773 37.426 38.000 0.333 0.000 1.054 256 I HN 0.134 nan 8.210 nan 0.000 0.407 257 P HA -0.125 nan 4.420 nan 0.000 0.219 257 P C 2.002 179.352 177.300 0.082 0.000 1.150 257 P CA 1.453 64.581 63.100 0.047 0.000 0.814 257 P CB -0.045 31.672 31.700 0.028 0.000 0.787 258 L N -0.358 120.929 121.223 0.108 0.000 2.042 258 L HA -0.166 4.005 4.340 -0.282 0.000 0.210 258 L C 2.585 179.437 176.870 -0.030 0.000 1.076 258 L CA 1.774 56.645 54.840 0.052 0.000 0.749 258 L CB -1.177 40.852 42.059 -0.050 0.000 0.893 258 L HN 0.000 nan 8.230 nan 0.000 0.432 259 S N -1.308 114.381 115.700 -0.019 0.000 2.383 259 S HA -0.212 4.089 4.470 -0.282 0.000 0.227 259 S C 1.847 176.211 174.600 -0.394 0.000 1.026 259 S CA 0.930 59.031 58.200 -0.164 0.000 0.981 259 S CB -0.440 62.698 63.200 -0.103 0.000 0.818 259 S HN 0.407 nan 8.310 nan 0.000 0.472 260 Y N 2.884 122.938 120.300 -0.410 0.000 2.207 260 Y HA -0.191 4.172 4.550 -0.313 0.000 0.287 260 Y C 2.200 177.792 175.900 -0.514 0.000 1.156 260 Y CA 1.426 59.256 58.100 -0.451 0.000 1.182 260 Y CB -0.231 37.996 38.460 -0.387 0.000 0.979 260 Y HN 0.086 nan 8.280 nan 0.000 0.521 261 R N 0.032 120.241 120.500 -0.485 0.000 2.117 261 R HA -0.172 3.998 4.340 -0.282 0.000 0.243 261 R C 1.624 177.609 176.300 -0.525 0.000 1.143 261 R CA 1.720 57.502 56.100 -0.530 0.000 0.968 261 R CB -0.175 29.989 30.300 -0.226 0.000 0.863 261 R HN 0.218 nan 8.270 nan 0.000 0.444 262 K N -0.730 119.294 120.400 -0.626 0.000 2.367 262 K HA 0.170 4.321 4.320 -0.282 0.000 0.194 262 K C 1.423 177.666 176.600 -0.595 0.000 1.027 262 K CA 0.580 56.444 56.287 -0.705 0.000 1.075 262 K CB 0.630 32.281 32.500 -1.414 0.000 0.845 262 K HN 0.274 nan 8.250 nan 0.000 0.529 263 M N -0.280 118.965 119.600 -0.591 0.000 2.312 263 M HA 0.121 4.432 4.480 -0.282 0.000 0.260 263 M C -0.392 175.651 176.300 -0.427 0.000 1.253 263 M CA -0.054 54.989 55.300 -0.428 0.000 1.114 263 M CB 0.601 32.947 32.600 -0.423 0.000 1.660 263 M HN -0.221 nan 8.290 nan 0.000 0.581 264 K N 2.623 122.567 120.400 -0.759 0.000 3.278 264 K HA -0.179 3.971 4.320 -0.282 0.000 0.270 264 K C -0.742 175.695 176.600 -0.272 0.000 0.955 264 K CA 0.724 56.524 56.287 -0.813 0.000 0.723 264 K CB -1.959 30.245 32.500 -0.494 0.000 1.382 264 K HN 0.426 nan 8.250 nan 0.000 0.461 265 D N -0.045 120.280 120.400 -0.125 0.000 2.373 265 D HA 0.106 4.577 4.640 -0.282 0.000 0.227 265 D C 0.936 177.410 176.300 0.290 0.000 1.091 265 D CA -0.560 53.507 54.000 0.112 0.000 0.840 265 D CB 0.351 41.223 40.800 0.120 0.000 1.060 265 D HN 0.262 nan 8.370 nan 0.000 0.502 266 Y N 3.527 123.947 120.300 0.200 0.000 2.315 266 Y HA -0.262 4.114 4.550 -0.290 0.000 0.288 266 Y C 1.875 177.856 175.900 0.135 0.000 1.154 266 Y CA 1.681 59.890 58.100 0.183 0.000 1.229 266 Y CB 0.313 38.845 38.460 0.121 0.000 0.980 266 Y HN 0.524 nan 8.280 nan 0.000 0.540 267 Q N -0.197 119.655 119.800 0.086 0.000 2.181 267 Q HA -0.295 3.876 4.340 -0.282 0.000 0.205 267 Q C 2.103 178.105 176.000 0.003 0.000 0.980 267 Q CA 1.908 57.734 55.803 0.037 0.000 0.862 267 Q CB -0.222 28.614 28.738 0.163 0.000 0.905 267 Q HN 0.674 nan 8.270 nan 0.000 0.429 268 Q N 0.186 120.016 119.800 0.049 0.000 2.170 268 Q HA -0.128 4.043 4.340 -0.282 0.000 0.203 268 Q C 2.029 177.992 176.000 -0.063 0.000 0.976 268 Q CA 0.951 56.797 55.803 0.071 0.000 0.858 268 Q CB -0.032 28.746 28.738 0.066 0.000 0.907 268 Q HN 0.457 nan 8.270 nan 0.000 0.433 269 I N 0.358 120.743 120.570 -0.308 0.000 2.252 269 I HA -0.271 3.730 4.170 -0.282 0.000 0.245 269 I C 2.076 178.074 176.117 -0.198 0.000 1.102 269 I CA 1.075 62.134 61.300 -0.401 0.000 1.385 269 I CB -0.200 37.402 38.000 -0.663 0.000 1.064 269 I HN 0.215 nan 8.210 nan 0.000 0.414 270 I N 0.132 120.526 120.570 -0.293 0.000 2.226 270 I HA -0.297 3.703 4.170 -0.282 0.000 0.245 270 I C 2.519 178.644 176.117 0.013 0.000 1.100 270 I CA 1.119 62.356 61.300 -0.104 0.000 1.374 270 I CB -0.326 37.619 38.000 -0.093 0.000 1.057 270 I HN 0.221 nan 8.210 nan 0.000 0.413 271 L N 0.700 121.944 121.223 0.035 0.000 2.046 271 L HA -0.235 3.936 4.340 -0.282 0.000 0.208 271 L C 2.354 179.272 176.870 0.080 0.000 1.077 271 L CA 1.747 56.629 54.840 0.069 0.000 0.747 271 L CB -0.775 41.354 42.059 0.117 0.000 0.896 271 L HN 0.240 nan 8.230 nan 0.000 0.432 272 F N 0.262 120.185 119.950 -0.046 0.000 2.126 272 F HA -0.257 4.114 4.527 -0.259 0.000 0.299 272 F C 2.277 178.038 175.800 -0.065 0.000 1.096 272 F CA 1.958 59.916 58.000 -0.070 0.000 1.255 272 F CB -0.207 38.712 39.000 -0.135 0.000 0.997 272 F HN 0.007 nan 8.300 nan 0.000 0.479 273 K N 0.295 120.742 120.400 0.079 0.000 2.057 273 K HA -0.082 4.069 4.320 -0.282 0.000 0.207 273 K C 2.434 179.024 176.600 -0.015 0.000 1.049 273 K CA 1.281 57.599 56.287 0.052 0.000 0.931 273 K CB -0.993 31.644 32.500 0.229 0.000 0.714 273 K HN 0.460 nan 8.250 nan 0.000 0.440 274 G N 1.121 109.924 108.800 0.005 0.000 2.459 274 G HA2 -0.277 3.514 3.960 -0.282 0.000 0.217 274 G HA3 -0.277 3.514 3.960 -0.282 0.000 0.217 274 G C 1.480 176.379 174.900 -0.002 0.000 1.183 274 G CA 1.011 46.122 45.100 0.018 0.000 0.776 274 G HN 0.141 nan 8.290 nan 0.000 0.552 275 M N 0.199 119.749 119.600 -0.083 0.000 2.200 275 M HA -0.023 4.288 4.480 -0.282 0.000 0.265 275 M C 2.759 179.012 176.300 -0.078 0.000 1.066 275 M CA 1.436 56.686 55.300 -0.083 0.000 1.127 275 M CB -0.403 32.132 32.600 -0.108 0.000 1.379 275 M HN 0.159 nan 8.290 nan 0.000 0.420 276 T N 0.570 114.937 114.554 -0.311 0.000 2.770 276 T HA -0.058 4.123 4.350 -0.282 0.000 0.263 276 T C 1.539 176.253 174.700 0.023 0.000 1.039 276 T CA 1.244 63.149 62.100 -0.325 0.000 1.142 276 T CB -0.333 67.982 68.868 -0.922 0.000 0.868 276 T HN 0.302 nan 8.240 nan 0.000 0.435 277 N N 0.713 119.454 118.700 0.067 0.000 2.166 277 N HA -0.079 4.492 4.740 -0.282 0.000 0.186 277 N C 1.465 177.068 175.510 0.155 0.000 1.019 277 N CA 0.926 54.062 53.050 0.144 0.000 0.856 277 N CB -0.616 37.949 38.487 0.131 0.000 0.993 277 N HN 0.492 nan 8.380 nan 0.000 0.426 278 Y N 0.253 120.580 120.300 0.045 0.000 2.165 278 Y HA -0.230 4.150 4.550 -0.283 0.000 0.286 278 Y C 2.251 178.191 175.900 0.068 0.000 1.155 278 Y CA 1.420 59.544 58.100 0.039 0.000 1.164 278 Y CB -0.462 38.011 38.460 0.022 0.000 0.978 278 Y HN 0.026 nan 8.280 nan 0.000 0.513 279 F N 0.109 120.142 119.950 0.138 0.000 2.075 279 F HA -0.244 4.116 4.527 -0.277 0.000 0.297 279 F C 1.964 177.771 175.800 0.012 0.000 1.113 279 F CA 1.870 59.903 58.000 0.055 0.000 1.218 279 F CB -0.542 38.467 39.000 0.016 0.000 0.984 279 F HN -0.006 nan 8.300 nan 0.000 0.472 280 L N 0.200 121.572 121.223 0.248 0.000 2.083 280 L HA -0.263 3.908 4.340 -0.282 0.000 0.209 280 L C 1.972 178.925 176.870 0.138 0.000 1.083 280 L CA 1.234 56.205 54.840 0.218 0.000 0.752 280 L CB -0.886 41.291 42.059 0.198 0.000 0.899 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 N N 0.397 119.120 118.700 0.039 0.000 2.453 281 N HA -0.106 4.464 4.740 -0.282 0.000 0.183 281 N C 1.340 176.768 175.510 -0.136 0.000 1.041 281 N CA 0.949 53.977 53.050 -0.037 0.000 0.900 281 N CB -0.055 38.383 38.487 -0.081 0.000 0.961 281 N HN 0.319 nan 8.380 nan 0.000 0.443 282 R N -0.269 120.101 120.500 -0.217 0.000 2.546 282 R HA 0.313 4.483 4.340 -0.282 0.000 0.320 282 R C -0.143 176.018 176.300 -0.233 0.000 1.021 282 R CA -0.210 55.732 56.100 -0.264 0.000 1.088 282 R CB 0.438 30.517 30.300 -0.368 0.000 1.278 282 R HN 0.044 nan 8.270 nan 0.000 0.557 283 L N 2.599 123.717 121.223 -0.174 0.000 2.397 283 L HA 0.279 4.450 4.340 -0.282 0.000 0.271 283 L C -1.768 175.089 176.870 -0.023 0.000 1.148 283 L CA -1.802 52.974 54.840 -0.106 0.000 0.825 283 L CB 0.426 42.485 42.059 -0.001 0.000 1.117 283 L HN -0.068 nan 8.230 nan 0.000 0.456 284 P HA 0.094 nan 4.420 nan 0.000 0.302 284 P C 0.028 177.361 177.300 0.056 0.000 1.307 284 P CA -0.461 62.690 63.100 0.084 0.000 0.754 284 P CB 0.552 32.417 31.700 0.275 0.000 1.298 285 E N 0.775 121.008 120.200 0.055 0.000 2.085 285 E HA -0.246 3.934 4.350 -0.282 0.000 0.194 285 E C 0.985 177.609 176.600 0.040 0.000 0.994 285 E CA 2.182 58.596 56.400 0.024 0.000 0.801 285 E CB -1.340 28.373 29.700 0.022 0.000 0.743 285 E HN 0.426 nan 8.360 nan 0.000 0.453 286 D N 0.051 120.496 120.400 0.074 0.000 2.328 286 D HA -0.066 4.405 4.640 -0.282 0.000 0.226 286 D C -0.088 176.281 176.300 0.115 0.000 1.066 286 D CA 0.167 54.225 54.000 0.097 0.000 0.861 286 D CB -0.005 40.873 40.800 0.130 0.000 0.912 286 D HN 0.121 nan 8.370 nan 0.000 0.521 287 K N -0.945 119.514 120.400 0.100 0.000 3.160 287 K HA -0.112 4.038 4.320 -0.282 0.000 0.280 287 K C -0.655 176.002 176.600 0.096 0.000 1.154 287 K CA 0.405 56.775 56.287 0.137 0.000 0.822 287 K CB -2.591 30.046 32.500 0.229 0.000 1.239 287 K HN 0.283 nan 8.250 nan 0.000 0.489 288 V N 1.989 121.914 119.914 0.018 0.000 2.378 288 V HA 0.198 4.149 4.120 -0.282 0.000 0.288 288 V C 0.700 176.714 176.094 -0.133 0.000 1.016 288 V CA -0.570 61.665 62.300 -0.108 0.000 0.840 288 V CB 1.862 33.473 31.823 -0.355 0.000 0.994 288 V HN 0.395 nan 8.190 nan 0.000 0.431 289 S N 4.958 120.593 115.700 -0.109 0.000 2.552 289 S HA 0.288 4.589 4.470 -0.282 0.000 0.289 289 S C -0.310 174.259 174.600 -0.052 0.000 1.304 289 S CA -0.223 57.906 58.200 -0.117 0.000 1.063 289 S CB -0.048 63.057 63.200 -0.159 0.000 0.848 289 S HN 0.466 nan 8.310 nan 0.000 0.499 290 Y N 2.189 122.455 120.300 -0.057 0.000 2.385 290 Y HA 0.037 4.417 4.550 -0.282 0.000 0.346 290 Y C 1.751 177.703 175.900 0.085 0.000 1.270 290 Y CA 0.029 58.156 58.100 0.045 0.000 1.472 290 Y CB 0.353 38.839 38.460 0.044 0.000 1.354 290 Y HN 0.918 nan 8.280 nan 0.000 0.611 291 W N 0.446 121.902 121.300 0.259 0.000 2.392 291 W HA -0.103 4.387 4.660 -0.283 0.000 0.279 291 W C -0.493 176.202 176.519 0.295 0.000 1.225 291 W CA 1.072 58.570 57.345 0.256 0.000 1.233 291 W CB -0.093 29.538 29.460 0.285 0.000 1.122 291 W HN 0.413 nan 8.180 nan 0.000 0.561 292 D N 0.757 120.768 120.400 -0.648 0.000 2.646 292 D HA 0.207 4.678 4.640 -0.282 0.000 0.245 292 D C 0.869 176.922 176.300 -0.412 0.000 1.099 292 D CA -0.505 53.100 54.000 -0.659 0.000 0.849 292 D CB 2.111 42.122 40.800 -1.315 0.000 1.448 292 D HN -0.101 nan 8.370 nan 0.000 0.489 293 L N 3.698 124.762 121.223 -0.265 0.000 2.551 293 L HA -0.037 4.134 4.340 -0.282 0.000 0.228 293 L C 2.199 178.863 176.870 -0.342 0.000 1.153 293 L CA 0.486 55.183 54.840 -0.239 0.000 0.851 293 L CB -0.339 41.640 42.059 -0.133 0.000 0.959 293 L HN 0.548 nan 8.230 nan 0.000 0.451 294 I N -4.158 116.095 120.570 -0.528 0.000 3.001 294 I HA -0.046 3.955 4.170 -0.282 0.000 0.268 294 I C 0.223 175.918 176.117 -0.704 0.000 1.267 294 I CA 0.413 61.337 61.300 -0.626 0.000 1.472 294 I CB -0.180 37.374 38.000 -0.743 0.000 1.089 294 I HN -0.173 nan 8.210 nan 0.000 0.468 295 F N 1.040 120.742 119.950 -0.412 0.000 2.399 295 F HA 0.650 5.008 4.527 -0.282 0.000 0.334 295 F C 0.598 175.985 175.800 -0.689 0.000 1.097 295 F CA -0.780 56.906 58.000 -0.523 0.000 1.076 295 F CB 1.429 40.113 39.000 -0.527 0.000 1.162 295 F HN -0.170 nan 8.300 nan 0.000 0.495 296 T N -0.296 113.905 114.554 -0.588 0.000 2.591 296 T HA 0.270 4.451 4.350 -0.282 0.000 0.274 296 T C -1.166 173.114 174.700 -0.700 0.000 0.945 296 T CA -0.816 60.890 62.100 -0.656 0.000 1.087 296 T CB 0.771 69.483 68.868 -0.260 0.000 1.416 296 T HN 0.433 nan 8.240 nan 0.000 0.514 297 D N 0.442 120.715 120.400 -0.211 0.000 2.525 297 D HA 0.347 4.818 4.640 -0.282 0.000 0.235 297 D C 1.197 177.451 176.300 -0.076 0.000 1.137 297 D CA 1.990 55.980 54.000 -0.016 0.000 0.868 297 D CB 0.665 41.492 40.800 0.045 0.000 1.180 297 D HN 1.014 nan 8.370 nan 0.000 0.465 298 G N 1.425 110.213 108.800 -0.020 0.000 2.194 298 G HA2 -0.352 3.438 3.960 -0.282 0.000 0.236 298 G HA3 -0.352 3.438 3.960 -0.282 0.000 0.236 298 G C 1.145 176.013 174.900 -0.055 0.000 0.987 298 G CA 0.666 45.749 45.100 -0.029 0.000 0.635 298 G HN 0.564 nan 8.290 nan 0.000 0.520 299 S N -0.108 115.522 115.700 -0.117 0.000 2.446 299 S HA 0.373 4.674 4.470 -0.282 0.000 0.225 299 S C 2.461 176.998 174.600 -0.105 0.000 1.016 299 S CA 1.638 59.745 58.200 -0.155 0.000 0.943 299 S CB -0.046 62.973 63.200 -0.301 0.000 0.786 299 S HN 2.376 nan 8.310 nan 0.000 0.508 300 G N 0.737 109.541 108.800 0.007 0.000 2.168 300 G HA2 -0.239 3.551 3.960 -0.282 0.000 0.263 300 G HA3 -0.239 3.551 3.960 -0.282 0.000 0.263 300 G C -0.022 174.926 174.900 0.079 0.000 0.977 300 G CA 0.318 45.450 45.100 0.054 0.000 0.659 300 G HN 0.553 nan 8.290 nan 0.000 0.533 301 Q N 0.846 120.687 119.800 0.068 0.000 2.340 301 Q HA 0.352 4.523 4.340 -0.282 0.000 0.249 301 Q C -1.926 174.293 176.000 0.366 0.000 0.957 301 Q CA -1.388 54.505 55.803 0.150 0.000 0.882 301 Q CB 1.128 29.753 28.738 -0.188 0.000 1.235 301 Q HN 0.348 nan 8.270 nan 0.000 0.439 302 P HA 0.086 nan 4.420 nan 0.000 0.272 302 P C -0.287 177.147 177.300 0.223 0.000 1.223 302 P CA -0.204 63.029 63.100 0.223 0.000 0.784 302 P CB 0.736 32.556 31.700 0.200 0.000 0.923 303 R N 1.296 121.798 120.500 0.003 0.000 2.637 303 R HA 0.303 4.473 4.340 -0.282 0.000 0.269 303 R C 0.039 176.413 176.300 0.123 0.000 1.089 303 R CA -0.225 55.822 56.100 -0.090 0.000 1.177 303 R CB -0.418 29.739 30.300 -0.238 0.000 1.091 303 R HN 0.456 nan 8.270 nan 0.000 0.540 304 D N 0.115 120.585 120.400 0.116 0.000 2.432 304 D HA 0.092 4.563 4.640 -0.282 0.000 0.265 304 D C 0.682 176.993 176.300 0.017 0.000 1.160 304 D CA -0.290 53.801 54.000 0.152 0.000 0.911 304 D CB 0.656 41.633 40.800 0.296 0.000 1.052 304 D HN 0.522 nan 8.370 nan 0.000 0.508 305 T N -0.584 113.922 114.554 -0.079 0.000 2.803 305 T HA -0.238 3.943 4.350 -0.282 0.000 0.269 305 T C 1.948 176.603 174.700 -0.076 0.000 1.052 305 T CA 1.537 63.532 62.100 -0.175 0.000 1.136 305 T CB -0.324 68.404 68.868 -0.233 0.000 0.864 305 T HN 0.273 nan 8.240 nan 0.000 0.467 306 S N 2.468 118.154 115.700 -0.024 0.000 2.382 306 S HA 0.027 4.328 4.470 -0.282 0.000 0.228 306 S C 2.449 177.054 174.600 0.008 0.000 1.027 306 S CA 0.920 59.135 58.200 0.025 0.000 0.991 306 S CB -0.932 62.303 63.200 0.059 0.000 0.823 306 S HN 0.754 nan 8.310 nan 0.000 0.469 307 A N 1.573 124.384 122.820 -0.016 0.000 1.902 307 A HA -0.028 4.123 4.320 -0.282 0.000 0.217 307 A C 2.455 180.009 177.584 -0.050 0.000 1.181 307 A CA 2.123 54.100 52.037 -0.101 0.000 0.623 307 A CB -1.659 17.351 19.000 0.015 0.000 0.818 307 A HN 0.594 nan 8.150 nan 0.000 0.443 308 T N 0.147 114.736 114.554 0.059 0.000 2.777 308 T HA 0.039 4.220 4.350 -0.282 0.000 0.266 308 T C 2.220 176.907 174.700 -0.022 0.000 1.040 308 T CA 1.425 63.580 62.100 0.092 0.000 1.141 308 T CB -0.400 68.506 68.868 0.064 0.000 0.868 308 T HN 0.586 nan 8.240 nan 0.000 0.444 309 A N 1.321 124.130 122.820 -0.019 0.000 1.933 309 A HA -0.115 4.036 4.320 -0.282 0.000 0.218 309 A C 2.538 180.087 177.584 -0.058 0.000 1.175 309 A CA 1.994 54.040 52.037 0.015 0.000 0.628 309 A CB -1.181 17.892 19.000 0.121 0.000 0.814 309 A HN 0.466 nan 8.150 nan 0.000 0.444 310 T N 0.262 114.722 114.554 -0.158 0.000 2.777 310 T HA 0.011 4.192 4.350 -0.282 0.000 0.266 310 T C 2.236 176.710 174.700 -0.376 0.000 1.040 310 T CA 1.486 63.359 62.100 -0.378 0.000 1.141 310 T CB -0.435 68.101 68.868 -0.553 0.000 0.868 310 T HN 0.588 nan 8.240 nan 0.000 0.444 311 A N 1.042 123.634 122.820 -0.381 0.000 1.933 311 A HA -0.053 4.098 4.320 -0.282 0.000 0.218 311 A C 2.581 180.014 177.584 -0.251 0.000 1.175 311 A CA 1.288 53.060 52.037 -0.443 0.000 0.628 311 A CB -1.071 17.429 19.000 -0.834 0.000 0.814 311 A HN 0.345 nan 8.150 nan 0.000 0.444 312 V N -0.702 119.115 119.914 -0.161 0.000 2.287 312 V HA -0.360 3.591 4.120 -0.282 0.000 0.248 312 V C 2.680 178.736 176.094 -0.063 0.000 1.053 312 V CA 2.208 64.476 62.300 -0.054 0.000 1.027 312 V CB -1.090 30.704 31.823 -0.048 0.000 0.646 312 V HN 0.728 nan 8.190 nan 0.000 0.447 313 C N 0.496 119.657 119.300 -0.231 0.000 2.429 313 C HA -0.056 4.234 4.460 -0.282 0.000 0.277 313 C C 2.914 177.604 174.990 -0.500 0.000 1.262 313 C CA 0.723 59.509 59.018 -0.387 0.000 1.733 313 C CB -1.726 25.614 27.740 -0.665 0.000 2.010 313 C HN 0.697 nan 8.230 nan 0.000 0.483 314 G N 0.605 109.069 108.800 -0.560 0.000 2.421 314 G HA2 -0.175 3.616 3.960 -0.282 0.000 0.216 314 G HA3 -0.175 3.616 3.960 -0.282 0.000 0.216 314 G C 1.472 176.434 174.900 0.104 0.000 1.171 314 G CA 0.856 45.886 45.100 -0.117 0.000 0.775 314 G HN 0.532 nan 8.290 nan 0.000 0.543 315 I N 0.043 120.674 120.570 0.101 0.000 2.208 315 I HA -0.206 3.795 4.170 -0.282 0.000 0.245 315 I C 2.501 178.660 176.117 0.071 0.000 1.097 315 I CA 1.648 63.038 61.300 0.149 0.000 1.363 315 I CB -0.403 37.672 38.000 0.124 0.000 1.051 315 I HN 0.290 nan 8.210 nan 0.000 0.413 316 H N 0.731 119.814 119.070 0.021 0.000 2.352 316 H HA -0.252 4.138 4.556 -0.276 0.000 0.299 316 H C 2.133 177.472 175.328 0.017 0.000 1.097 316 H CA 2.185 58.245 56.048 0.020 0.000 1.311 316 H CB 0.130 29.941 29.762 0.080 0.000 1.377 316 H HN 0.230 nan 8.280 nan 0.000 0.504 317 E N 0.125 120.437 120.200 0.187 0.000 2.028 317 E HA -0.181 3.999 4.350 -0.282 0.000 0.191 317 E C 2.307 178.954 176.600 0.079 0.000 0.988 317 E CA 1.456 57.987 56.400 0.219 0.000 0.799 317 E CB -0.353 29.579 29.700 0.386 0.000 0.755 317 E HN 0.523 nan 8.360 nan 0.000 0.447 318 M N -0.208 119.332 119.600 -0.100 0.000 2.149 318 M HA -0.052 4.259 4.480 -0.282 0.000 0.261 318 M C 1.738 177.875 176.300 -0.272 0.000 1.064 318 M CA 1.317 56.397 55.300 -0.367 0.000 1.102 318 M CB -0.156 31.684 32.600 -1.266 0.000 1.369 318 M HN 0.227 nan 8.290 nan 0.000 0.408 319 L N -0.450 120.630 121.223 -0.237 0.000 2.265 319 L HA -0.217 3.954 4.340 -0.282 0.000 0.215 319 L C 1.999 178.739 176.870 -0.218 0.000 1.117 319 L CA 1.092 55.818 54.840 -0.189 0.000 0.782 319 L CB -0.617 41.343 42.059 -0.165 0.000 0.914 319 L HN 0.302 nan 8.230 nan 0.000 0.441 320 K N -0.967 119.255 120.400 -0.296 0.000 2.280 320 K HA -0.145 4.006 4.320 -0.282 0.000 0.202 320 K C 1.199 177.450 176.600 -0.583 0.000 1.047 320 K CA 1.297 57.294 56.287 -0.484 0.000 0.942 320 K CB 0.018 32.109 32.500 -0.683 0.000 0.739 320 K HN 0.347 nan 8.250 nan 0.000 0.457 321 Y N -0.631 119.619 120.300 -0.084 0.000 2.467 321 Y HA 0.165 4.724 4.550 0.015 0.000 0.259 321 Y C 0.354 176.211 175.900 -0.072 0.000 1.084 321 Y CA -0.949 57.130 58.100 -0.035 0.000 1.275 321 Y CB 0.488 38.952 38.460 0.006 0.000 1.208 321 Y HN -0.105 nan 8.280 nan 0.000 0.511 322 L N 3.878 125.096 121.223 -0.008 0.000 2.513 322 L HA 0.195 4.366 4.340 -0.282 0.000 0.272 322 L C -2.463 174.434 176.870 0.045 0.000 1.187 322 L CA -1.985 52.853 54.840 -0.002 0.000 0.895 322 L CB 0.122 42.167 42.059 -0.023 0.000 1.147 322 L HN -0.147 nan 8.230 nan 0.000 0.483 323 P HA 0.016 nan 4.420 nan 0.000 0.266 323 P C 0.250 177.584 177.300 0.057 0.000 1.195 323 P CA -0.096 63.045 63.100 0.068 0.000 0.768 323 P CB 0.492 32.239 31.700 0.077 0.000 0.838 324 E N 1.757 121.980 120.200 0.037 0.000 2.219 324 E HA -0.129 4.051 4.350 -0.282 0.000 0.198 324 E C 1.518 178.141 176.600 0.039 0.000 0.998 324 E CA 1.369 57.789 56.400 0.032 0.000 0.818 324 E CB -0.397 29.315 29.700 0.020 0.000 0.741 324 E HN 0.380 nan 8.360 nan 0.000 0.477 325 V N -0.919 119.019 119.914 0.040 0.000 3.573 325 V HA 0.054 4.005 4.120 -0.282 0.000 0.270 325 V C 0.871 176.998 176.094 0.055 0.000 1.221 325 V CA 0.115 62.438 62.300 0.039 0.000 1.163 325 V CB -0.235 31.605 31.823 0.028 0.000 0.847 325 V HN -0.095 nan 8.190 nan 0.000 0.468 326 D N 3.102 123.548 120.400 0.078 0.000 2.412 326 D HA 0.091 4.562 4.640 -0.282 0.000 0.257 326 D C -1.077 175.268 176.300 0.075 0.000 1.217 326 D CA -1.201 52.861 54.000 0.103 0.000 0.897 326 D CB 1.922 42.813 40.800 0.152 0.000 1.132 326 D HN 0.261 nan 8.370 nan 0.000 0.493 327 P HA -0.099 nan 4.420 nan 0.000 0.223 327 P C 0.308 177.603 177.300 -0.008 0.000 1.144 327 P CA 0.823 63.938 63.100 0.024 0.000 0.783 327 P CB 0.494 32.207 31.700 0.022 0.000 0.771 328 D N -0.731 119.656 120.400 -0.021 0.000 2.369 328 D HA 0.012 4.483 4.640 -0.282 0.000 0.211 328 D C 1.824 178.035 176.300 -0.148 0.000 1.077 328 D CA 0.116 54.004 54.000 -0.186 0.000 0.842 328 D CB 0.142 40.707 40.800 -0.393 0.000 0.947 328 D HN 0.247 nan 8.370 nan 0.000 0.509 329 K N 1.588 122.033 120.400 0.074 0.000 2.032 329 K HA -0.206 3.944 4.320 -0.282 0.000 0.209 329 K C 1.868 178.559 176.600 0.151 0.000 1.048 329 K CA 1.328 57.729 56.287 0.190 0.000 0.927 329 K CB 0.162 32.744 32.500 0.136 0.000 0.712 329 K HN -0.019 nan 8.250 nan 0.000 0.441 330 E N -0.547 119.711 120.200 0.097 0.000 2.110 330 E HA -0.154 4.027 4.350 -0.282 0.000 0.193 330 E C 1.576 178.287 176.600 0.184 0.000 0.988 330 E CA 1.704 58.192 56.400 0.146 0.000 0.804 330 E CB 0.044 29.802 29.700 0.097 0.000 0.745 330 E HN 0.352 nan 8.360 nan 0.000 0.458 331 T N -0.061 114.518 114.554 0.042 0.000 2.720 331 T HA -0.188 3.993 4.350 -0.282 0.000 0.268 331 T C 1.423 176.141 174.700 0.030 0.000 1.037 331 T CA 1.568 63.676 62.100 0.013 0.000 1.144 331 T CB -0.514 68.278 68.868 -0.128 0.000 0.864 331 T HN 0.354 nan 8.240 nan 0.000 0.444 332 Y N 1.333 121.682 120.300 0.081 0.000 2.181 332 Y HA -0.142 4.241 4.550 -0.280 0.000 0.288 332 Y C 2.697 178.650 175.900 0.089 0.000 1.146 332 Y CA 1.112 59.245 58.100 0.055 0.000 1.164 332 Y CB -0.120 38.408 38.460 0.114 0.000 0.982 332 Y HN 0.108 nan 8.280 nan 0.000 0.515 333 K N -0.066 120.499 120.400 0.273 0.000 2.009 333 K HA -0.254 3.897 4.320 -0.282 0.000 0.210 333 K C 1.756 178.479 176.600 0.205 0.000 1.049 333 K CA 1.970 58.373 56.287 0.192 0.000 0.929 333 K CB -0.556 32.000 32.500 0.092 0.000 0.714 333 K HN 0.261 nan 8.250 nan 0.000 0.440 334 Y N 0.546 120.929 120.300 0.137 0.000 2.224 334 Y HA -0.154 4.227 4.550 -0.281 0.000 0.289 334 Y C 2.385 178.426 175.900 0.237 0.000 1.146 334 Y CA 1.294 59.493 58.100 0.165 0.000 1.182 334 Y CB -0.431 38.113 38.460 0.140 0.000 0.983 334 Y HN 0.259 nan 8.280 nan 0.000 0.524 335 A N 0.699 123.639 122.820 0.201 0.000 1.883 335 A HA -0.266 3.885 4.320 -0.282 0.000 0.217 335 A C 2.322 179.976 177.584 0.116 0.000 1.186 335 A CA 2.226 54.183 52.037 -0.133 0.000 0.624 335 A CB -0.977 17.607 19.000 -0.693 0.000 0.822 335 A HN 0.604 nan 8.150 nan 0.000 0.444 336 M N -2.080 117.636 119.600 0.193 0.000 2.175 336 M HA -0.138 4.173 4.480 -0.282 0.000 0.264 336 M C 1.944 178.428 176.300 0.306 0.000 1.063 336 M CA 2.321 57.767 55.300 0.243 0.000 1.119 336 M CB -0.907 31.865 32.600 0.288 0.000 1.377 336 M HN 0.369 nan 8.290 nan 0.000 0.415 337 H N 0.981 120.228 119.070 0.295 0.000 2.353 337 H HA -0.063 4.322 4.556 -0.286 0.000 0.300 337 H C 2.122 177.566 175.328 0.193 0.000 1.090 337 H CA 2.526 58.743 56.048 0.281 0.000 1.327 337 H CB -0.557 29.303 29.762 0.163 0.000 1.383 337 H HN 0.463 nan 8.280 nan 0.000 0.508 338 T N 0.266 115.037 114.554 0.363 0.000 2.652 338 T HA -0.210 3.971 4.350 -0.282 0.000 0.267 338 T C 2.117 176.964 174.700 0.246 0.000 1.039 338 T CA 1.647 63.941 62.100 0.325 0.000 1.153 338 T CB -0.247 68.903 68.868 0.472 0.000 0.863 338 T HN 0.267 nan 8.240 nan 0.000 0.428 339 M N 0.104 119.842 119.600 0.230 0.000 2.086 339 M HA -0.030 4.280 4.480 -0.282 0.000 0.261 339 M C 2.291 178.646 176.300 0.092 0.000 1.067 339 M CA 1.256 56.655 55.300 0.164 0.000 1.116 339 M CB -0.433 32.262 32.600 0.158 0.000 1.348 339 M HN 0.147 nan 8.290 nan 0.000 0.407 340 L N 0.473 121.712 121.223 0.028 0.000 2.046 340 L HA -0.180 3.990 4.340 -0.282 0.000 0.208 340 L C 2.483 179.352 176.870 -0.001 0.000 1.077 340 L CA 1.870 56.663 54.840 -0.078 0.000 0.747 340 L CB -0.759 41.058 42.059 -0.404 0.000 0.896 340 L HN 0.216 nan 8.230 nan 0.000 0.432 341 R N -1.375 119.152 120.500 0.046 0.000 2.091 341 R HA -0.181 3.990 4.340 -0.282 0.000 0.238 341 R C 2.453 178.816 176.300 0.104 0.000 1.136 341 R CA 1.727 57.876 56.100 0.081 0.000 0.959 341 R CB -0.433 29.941 30.300 0.123 0.000 0.856 341 R HN 0.433 nan 8.270 nan 0.000 0.437 342 S N 0.241 116.018 115.700 0.129 0.000 2.368 342 S HA -0.043 4.258 4.470 -0.282 0.000 0.224 342 S C 1.927 176.665 174.600 0.230 0.000 1.029 342 S CA 0.989 59.290 58.200 0.167 0.000 0.988 342 S CB -0.136 63.172 63.200 0.180 0.000 0.838 342 S HN 0.333 nan 8.310 nan 0.000 0.462 343 L N 0.779 122.103 121.223 0.168 0.000 2.017 343 L HA -0.120 4.051 4.340 -0.282 0.000 0.208 343 L C 2.313 179.253 176.870 0.115 0.000 1.073 343 L CA 1.361 56.285 54.840 0.141 0.000 0.745 343 L CB -0.571 41.523 42.059 0.059 0.000 0.894 343 L HN 0.353 nan 8.230 nan 0.000 0.432 344 I N -0.347 120.317 120.570 0.157 0.000 2.179 344 I HA -0.278 3.723 4.170 -0.282 0.000 0.242 344 I C 2.420 178.582 176.117 0.075 0.000 1.088 344 I CA 1.499 62.891 61.300 0.152 0.000 1.357 344 I CB -0.240 37.832 38.000 0.120 0.000 1.051 344 I HN 0.279 nan 8.210 nan 0.000 0.409 345 E N -0.168 120.073 120.200 0.067 0.000 2.158 345 E HA -0.149 4.032 4.350 -0.282 0.000 0.191 345 E C 1.850 178.438 176.600 -0.021 0.000 0.982 345 E CA 0.708 57.125 56.400 0.028 0.000 0.823 345 E CB 0.171 29.892 29.700 0.036 0.000 0.766 345 E HN 0.455 nan 8.360 nan 0.000 0.468 346 Q N -1.424 118.358 119.800 -0.031 0.000 2.280 346 Q HA 0.098 4.269 4.340 -0.282 0.000 0.244 346 Q C 0.620 176.344 176.000 -0.460 0.000 0.847 346 Q CA 0.514 56.169 55.803 -0.248 0.000 0.945 346 Q CB 0.670 29.218 28.738 -0.317 0.000 1.115 346 Q HN 0.374 nan 8.270 nan 0.000 0.513 347 Y N 0.328 120.601 120.300 -0.045 0.000 2.432 347 Y HA 0.166 4.547 4.550 -0.281 0.000 0.252 347 Y C 0.970 176.782 175.900 -0.146 0.000 1.097 347 Y CA -0.323 57.750 58.100 -0.044 0.000 1.250 347 Y CB 0.792 39.216 38.460 -0.060 0.000 1.245 347 Y HN -0.106 nan 8.280 nan 0.000 0.522 348 S N 0.636 116.289 115.700 -0.078 0.000 2.580 348 S HA 0.091 4.392 4.470 -0.282 0.000 0.274 348 S C -0.128 174.417 174.600 -0.092 0.000 1.329 348 S CA -0.871 57.226 58.200 -0.172 0.000 1.036 348 S CB 0.961 64.095 63.200 -0.110 0.000 0.919 348 S HN 0.347 nan 8.310 nan 0.000 0.515 349 N N 1.625 120.270 118.700 -0.091 0.000 2.483 349 N HA 0.138 4.709 4.740 -0.282 0.000 0.264 349 N C 0.368 175.855 175.510 -0.038 0.000 1.197 349 N CA -0.001 53.008 53.050 -0.067 0.000 0.927 349 N CB 0.235 38.687 38.487 -0.059 0.000 1.065 349 N HN 0.645 nan 8.380 nan 0.000 0.461 350 N N 1.526 120.201 118.700 -0.042 0.000 2.273 350 N HA -0.036 4.535 4.740 -0.282 0.000 0.192 350 N C -0.653 174.839 175.510 -0.029 0.000 1.132 350 N CA 0.078 53.111 53.050 -0.029 0.000 0.887 350 N CB 0.245 38.714 38.487 -0.030 0.000 1.048 350 N HN 0.713 nan 8.380 nan 0.000 0.490 351 E N 1.874 122.051 120.200 -0.039 0.000 2.105 351 E HA 0.145 4.326 4.350 -0.282 0.000 0.285 351 E C -0.461 176.116 176.600 -0.039 0.000 1.055 351 E CA -0.254 56.121 56.400 -0.041 0.000 0.843 351 E CB 0.400 30.069 29.700 -0.051 0.000 1.067 351 E HN 0.111 nan 8.360 nan 0.000 0.398 352 L N 8.183 129.388 121.223 -0.030 0.000 2.399 352 L HA 0.303 4.474 4.340 -0.282 0.000 0.257 352 L C 0.106 176.952 176.870 -0.040 0.000 1.236 352 L CA -0.244 54.582 54.840 -0.023 0.000 1.144 352 L CB -0.882 41.172 42.059 -0.007 0.000 1.379 352 L HN 0.515 nan 8.230 nan 0.000 0.414 353 I N -1.350 119.180 120.570 -0.066 0.000 2.785 353 I HA 0.777 4.778 4.170 -0.282 0.000 0.302 353 I C 0.382 176.400 176.117 -0.165 0.000 1.069 353 I CA -1.029 60.213 61.300 -0.097 0.000 1.045 353 I CB 1.880 39.822 38.000 -0.096 0.000 1.236 353 I HN 0.232 nan 8.210 nan 0.000 0.429 354 A N 3.815 126.503 122.820 -0.221 0.000 2.580 354 A HA 0.409 4.559 4.320 -0.282 0.000 0.244 354 A C 1.380 178.530 177.584 -0.723 0.000 1.045 354 A CA 0.934 52.715 52.037 -0.427 0.000 0.761 354 A CB -1.095 17.672 19.000 -0.389 0.000 0.962 354 A HN 2.107 nan 8.150 nan 0.000 0.512 355 G N 2.112 110.438 108.800 -0.790 0.000 2.194 355 G HA2 -0.202 3.589 3.960 -0.282 0.000 0.236 355 G HA3 -0.202 3.589 3.960 -0.282 0.000 0.236 355 G C 0.469 175.296 174.900 -0.122 0.000 0.987 355 G CA 0.156 44.860 45.100 -0.661 0.000 0.635 355 G HN 0.834 nan 8.290 nan 0.000 0.520 356 R N 1.372 121.797 120.500 -0.125 0.000 2.643 356 R HA 0.361 4.531 4.340 -0.282 0.000 0.270 356 R C -1.978 174.360 176.300 0.062 0.000 1.061 356 R CA -0.941 55.119 56.100 -0.068 0.000 1.107 356 R CB 0.509 30.762 30.300 -0.079 0.000 0.999 356 R HN 0.322 nan 8.270 nan 0.000 0.460 357 P HA 0.175 nan 4.420 nan 0.000 0.282 357 P C 0.523 177.870 177.300 0.077 0.000 1.287 357 P CA -0.419 62.756 63.100 0.124 0.000 0.792 357 P CB 0.748 32.379 31.700 -0.116 0.000 1.163 358 L N -1.403 119.884 121.223 0.107 0.000 2.209 358 L HA 0.116 4.287 4.340 -0.282 0.000 0.207 358 L C 1.056 177.872 176.870 -0.091 0.000 1.094 358 L CA 0.973 55.857 54.840 0.072 0.000 0.790 358 L CB -0.281 41.888 42.059 0.183 0.000 0.932 358 L HN 0.251 nan 8.230 nan 0.000 0.447 359 L N -0.011 121.121 121.223 -0.152 0.000 2.436 359 L HA 0.513 4.683 4.340 -0.282 0.000 0.268 359 L C -0.713 176.031 176.870 -0.209 0.000 0.974 359 L CA -0.294 54.379 54.840 -0.280 0.000 0.826 359 L CB 1.814 43.645 42.059 -0.380 0.000 1.291 359 L HN -0.157 nan 8.230 nan 0.000 0.406 360 L N 3.988 125.100 121.223 -0.185 0.000 2.400 360 L HA 0.570 4.741 4.340 -0.282 0.000 0.264 360 L C -0.149 176.628 176.870 -0.156 0.000 1.061 360 L CA -0.998 53.660 54.840 -0.303 0.000 0.799 360 L CB 0.640 42.383 42.059 -0.527 0.000 1.240 360 L HN 0.667 nan 8.230 nan 0.000 0.461 361 H N -1.125 117.932 119.070 -0.023 0.000 2.889 361 H HA -0.117 4.270 4.556 -0.283 0.000 0.324 361 H C 0.094 175.410 175.328 -0.020 0.000 1.274 361 H CA 0.538 56.595 56.048 0.015 0.000 1.176 361 H CB -1.667 28.176 29.762 0.134 0.000 1.479 361 H HN 0.839 nan 8.280 nan 0.000 0.438 362 G N -0.271 108.539 108.800 0.016 0.000 2.521 362 G HA2 0.615 4.406 3.960 -0.282 0.000 0.323 362 G HA3 0.615 4.406 3.960 -0.282 0.000 0.323 362 G C 0.023 175.002 174.900 0.131 0.000 1.211 362 G CA -0.134 44.994 45.100 0.047 0.000 0.979 362 G HN 0.552 nan 8.290 nan 0.000 0.490 363 V N -0.597 119.471 119.914 0.257 0.000 2.577 363 V HA 0.508 4.459 4.120 -0.282 0.000 0.303 363 V C 0.258 176.674 176.094 0.538 0.000 1.042 363 V CA -0.887 61.596 62.300 0.305 0.000 0.872 363 V CB 1.317 33.270 31.823 0.217 0.000 0.998 363 V HN 0.755 nan 8.190 nan 0.000 0.423 364 Y N 4.799 125.325 120.300 0.377 0.000 2.174 364 Y HA 0.368 4.749 4.550 -0.282 0.000 0.273 364 Y C 1.512 177.661 175.900 0.415 0.000 1.087 364 Y CA 1.445 59.885 58.100 0.568 0.000 1.078 364 Y CB -0.066 38.697 38.460 0.503 0.000 1.010 364 Y HN 0.731 nan 8.280 nan 0.000 0.478 365 S N 0.184 115.967 115.700 0.138 0.000 2.653 365 S HA 0.149 4.450 4.470 -0.282 0.000 0.272 365 S C 0.079 174.645 174.600 -0.057 0.000 1.221 365 S CA -0.740 57.421 58.200 -0.065 0.000 1.149 365 S CB -0.530 62.452 63.200 -0.363 0.000 1.029 365 S HN 0.477 nan 8.310 nan 0.000 0.481 366 W N 4.712 125.831 121.300 -0.301 0.000 2.335 366 W HA -0.148 4.343 4.660 -0.282 0.000 0.311 366 W C 1.898 178.181 176.519 -0.394 0.000 1.213 366 W CA 1.798 58.803 57.345 -0.567 0.000 1.274 366 W CB -0.145 28.523 29.460 -1.321 0.000 1.148 366 W HN 0.836 nan 8.180 nan 0.000 0.498 367 H N -1.013 118.083 119.070 0.043 0.000 2.457 367 H HA -0.052 4.335 4.556 -0.282 0.000 0.294 367 H C 2.251 177.464 175.328 -0.191 0.000 1.064 367 H CA 1.774 57.796 56.048 -0.043 0.000 1.330 367 H CB -0.669 29.113 29.762 0.033 0.000 1.395 367 H HN 0.219 nan 8.280 nan 0.000 0.541 368 S N -1.116 114.531 115.700 -0.089 0.000 2.556 368 S HA 0.212 4.513 4.470 -0.282 0.000 0.216 368 S C 1.656 176.159 174.600 -0.162 0.000 0.970 368 S CA 0.392 58.519 58.200 -0.123 0.000 0.912 368 S CB 0.382 63.507 63.200 -0.125 0.000 0.790 368 S HN 0.525 nan 8.310 nan 0.000 0.504 369 G N 1.415 110.068 108.800 -0.245 0.000 2.153 369 G HA2 -0.273 3.518 3.960 -0.282 0.000 0.252 369 G HA3 -0.273 3.518 3.960 -0.282 0.000 0.252 369 G C -0.151 174.652 174.900 -0.160 0.000 0.994 369 G CA 0.257 45.203 45.100 -0.256 0.000 0.698 369 G HN 0.569 nan 8.290 nan 0.000 0.521 370 K N 0.030 120.355 120.400 -0.125 0.000 2.211 370 K HA 0.507 4.658 4.320 -0.282 0.000 0.275 370 K C 1.162 177.799 176.600 0.061 0.000 1.024 370 K CA -0.117 56.145 56.287 -0.042 0.000 0.887 370 K CB 1.360 33.839 32.500 -0.036 0.000 1.084 370 K HN 1.167 nan 8.250 nan 0.000 0.463 371 G N 1.469 110.285 108.800 0.027 0.000 2.295 371 G HA2 -0.225 3.566 3.960 -0.282 0.000 0.287 371 G HA3 -0.225 3.566 3.960 -0.282 0.000 0.287 371 G C -0.055 174.881 174.900 0.060 0.000 1.055 371 G CA -0.186 44.947 45.100 0.055 0.000 0.922 371 G HN 0.382 nan 8.290 nan 0.000 0.503 372 V N 0.642 120.544 119.914 -0.020 0.000 2.408 372 V HA 0.431 4.381 4.120 -0.282 0.000 0.267 372 V C 1.000 177.089 176.094 -0.008 0.000 1.047 372 V CA 0.643 62.929 62.300 -0.023 0.000 0.937 372 V CB 1.310 33.062 31.823 -0.118 0.000 0.999 372 V HN 0.700 nan 8.190 nan 0.000 0.472 373 D N 3.228 123.654 120.400 0.043 0.000 2.716 373 D HA -0.156 4.314 4.640 -0.282 0.000 0.239 373 D C 0.106 176.390 176.300 -0.026 0.000 1.125 373 D CA 0.957 54.997 54.000 0.067 0.000 0.681 373 D CB -0.276 40.581 40.800 0.096 0.000 1.070 373 D HN 0.718 nan 8.370 nan 0.000 0.432 374 E N -0.993 119.161 120.200 -0.076 0.000 2.392 374 E HA 0.645 4.826 4.350 -0.282 0.000 0.269 374 E C 0.793 177.254 176.600 -0.233 0.000 0.924 374 E CA -0.540 55.752 56.400 -0.181 0.000 0.784 374 E CB 1.096 30.674 29.700 -0.203 0.000 1.292 374 E HN 0.184 nan 8.360 nan 0.000 0.447 375 G N 0.909 109.513 108.800 -0.326 0.000 2.544 375 G HA2 0.302 4.093 3.960 -0.282 0.000 0.242 375 G HA3 0.302 4.093 3.960 -0.282 0.000 0.242 375 G C -0.132 174.525 174.900 -0.405 0.000 1.247 375 G CA -0.211 44.677 45.100 -0.354 0.000 0.840 375 G HN 0.513 nan 8.290 nan 0.000 0.578 376 N N -0.195 118.239 118.700 -0.443 0.000 2.357 376 N HA 0.335 4.906 4.740 -0.282 0.000 0.284 376 N C 0.381 175.572 175.510 -0.532 0.000 1.236 376 N CA -0.989 51.651 53.050 -0.683 0.000 0.774 376 N CB 1.663 39.204 38.487 -1.576 0.000 1.534 376 N HN 0.212 nan 8.380 nan 0.000 0.478 377 I N 0.099 120.445 120.570 -0.374 0.000 2.439 377 I HA 0.103 4.104 4.170 -0.282 0.000 0.251 377 I C 1.174 177.197 176.117 -0.157 0.000 1.139 377 I CA 0.558 61.797 61.300 -0.101 0.000 1.438 377 I CB -0.314 37.665 38.000 -0.036 0.000 1.085 377 I HN 0.814 nan 8.210 nan 0.000 0.427 378 W N 0.109 121.191 121.300 -0.364 0.000 2.418 378 W HA 0.214 4.703 4.660 -0.285 0.000 0.292 378 W C 2.165 178.615 176.519 -0.115 0.000 1.213 378 W CA 0.823 57.709 57.345 -0.764 0.000 1.283 378 W CB -1.794 27.063 29.460 -1.004 0.000 1.119 378 W HN 0.037 nan 8.180 nan 0.000 0.542 379 G N 1.271 109.756 108.800 -0.525 0.000 2.440 379 G HA2 -0.305 3.485 3.960 -0.282 0.000 0.218 379 G HA3 -0.305 3.485 3.960 -0.282 0.000 0.218 379 G C 1.163 176.059 174.900 -0.007 0.000 1.154 379 G CA 1.553 46.540 45.100 -0.188 0.000 0.767 379 G HN 0.201 nan 8.290 nan 0.000 0.552 380 D N -0.667 119.715 120.400 -0.030 0.000 2.117 380 D HA -0.118 4.353 4.640 -0.282 0.000 0.197 380 D C 1.930 178.310 176.300 0.133 0.000 0.987 380 D CA 0.837 54.899 54.000 0.103 0.000 0.829 380 D CB -0.423 40.465 40.800 0.147 0.000 0.961 380 D HN 0.419 nan 8.370 nan 0.000 0.460 381 Y N 0.251 120.563 120.300 0.020 0.000 2.145 381 Y HA -0.317 4.062 4.550 -0.285 0.000 0.286 381 Y C 2.011 177.910 175.900 -0.002 0.000 1.145 381 Y CA 1.636 59.741 58.100 0.008 0.000 1.148 381 Y CB -0.439 38.047 38.460 0.044 0.000 0.981 381 Y HN -0.049 nan 8.280 nan 0.000 0.507 382 Y N -1.444 118.957 120.300 0.167 0.000 2.373 382 Y HA -0.185 4.194 4.550 -0.286 0.000 0.293 382 Y C 2.303 178.162 175.900 -0.067 0.000 1.129 382 Y CA 1.247 59.392 58.100 0.075 0.000 1.226 382 Y CB -1.194 37.415 38.460 0.249 0.000 1.000 382 Y HN 0.358 nan 8.280 nan 0.000 0.549 383 Y N 0.073 120.360 120.300 -0.023 0.000 2.114 383 Y HA -0.234 4.148 4.550 -0.279 0.000 0.284 383 Y C 2.284 178.060 175.900 -0.206 0.000 1.143 383 Y CA 1.292 59.325 58.100 -0.112 0.000 1.135 383 Y CB -0.774 37.634 38.460 -0.087 0.000 0.980 383 Y HN 0.109 nan 8.280 nan 0.000 0.499 384 L N 1.085 122.092 121.223 -0.360 0.000 2.046 384 L HA -0.171 3.999 4.340 -0.282 0.000 0.208 384 L C 2.398 178.936 176.870 -0.553 0.000 1.077 384 L CA 2.289 56.831 54.840 -0.498 0.000 0.747 384 L CB -1.088 40.777 42.059 -0.323 0.000 0.896 384 L HN 0.472 nan 8.230 nan 0.000 0.432 385 E N -0.793 119.041 120.200 -0.609 0.000 2.077 385 E HA -0.244 3.937 4.350 -0.282 0.000 0.193 385 E C 2.090 178.388 176.600 -0.504 0.000 0.989 385 E CA 1.106 57.098 56.400 -0.679 0.000 0.800 385 E CB -0.107 29.248 29.700 -0.575 0.000 0.746 385 E HN 0.604 nan 8.360 nan 0.000 0.452 386 A N 1.134 123.731 122.820 -0.370 0.000 1.883 386 A HA -0.181 3.969 4.320 -0.282 0.000 0.217 386 A C 2.212 179.534 177.584 -0.436 0.000 1.186 386 A CA 1.281 53.108 52.037 -0.349 0.000 0.624 386 A CB -0.717 18.090 19.000 -0.322 0.000 0.822 386 A HN 0.294 nan 8.150 nan 0.000 0.444 387 L N -0.444 120.459 121.223 -0.533 0.000 2.017 387 L HA -0.184 3.987 4.340 -0.282 0.000 0.208 387 L C 2.450 179.167 176.870 -0.256 0.000 1.073 387 L CA 0.881 55.437 54.840 -0.473 0.000 0.745 387 L CB -0.524 41.181 42.059 -0.591 0.000 0.894 387 L HN 0.314 nan 8.230 nan 0.000 0.432 388 I N -0.168 120.206 120.570 -0.326 0.000 2.252 388 I HA -0.245 3.756 4.170 -0.282 0.000 0.245 388 I C 2.690 178.744 176.117 -0.106 0.000 1.102 388 I CA 1.393 62.563 61.300 -0.217 0.000 1.385 388 I CB -1.031 36.699 38.000 -0.450 0.000 1.064 388 I HN 0.271 nan 8.210 nan 0.000 0.414 389 R N -0.151 120.212 120.500 -0.229 0.000 2.096 389 R HA -0.214 3.956 4.340 -0.282 0.000 0.240 389 R C 2.295 178.576 176.300 -0.032 0.000 1.139 389 R CA 1.659 57.645 56.100 -0.190 0.000 0.952 389 R CB -0.342 29.635 30.300 -0.539 0.000 0.854 389 R HN 0.166 nan 8.270 nan 0.000 0.436 390 F N -1.338 118.483 119.950 -0.216 0.000 2.186 390 F HA -0.159 4.204 4.527 -0.273 0.000 0.299 390 F C 2.095 177.944 175.800 0.081 0.000 1.090 390 F CA 0.878 58.854 58.000 -0.041 0.000 1.307 390 F CB -0.518 38.423 39.000 -0.097 0.000 1.019 390 F HN 0.053 nan 8.300 nan 0.000 0.489 391 Y N 0.089 120.473 120.300 0.140 0.000 2.365 391 Y HA 0.142 4.523 4.550 -0.281 0.000 0.293 391 Y C 0.830 176.795 175.900 0.108 0.000 1.119 391 Y CA 0.827 58.995 58.100 0.113 0.000 1.203 391 Y CB 0.007 38.524 38.460 0.094 0.000 1.026 391 Y HN -0.191 nan 8.280 nan 0.000 0.549 392 K N -0.405 120.075 120.400 0.134 0.000 2.409 392 K HA 0.188 4.339 4.320 -0.282 0.000 0.252 392 K C -1.484 175.198 176.600 0.137 0.000 1.036 392 K CA -0.975 55.361 56.287 0.081 0.000 0.871 392 K CB 1.388 33.998 32.500 0.185 0.000 1.374 392 K HN -0.275 nan 8.250 nan 0.000 0.459 393 D N 1.327 121.797 120.400 0.117 0.000 2.453 393 D HA 0.066 4.537 4.640 -0.282 0.000 0.223 393 D C -1.282 175.145 176.300 0.211 0.000 1.183 393 D CA -0.320 53.764 54.000 0.140 0.000 0.933 393 D CB 0.122 40.962 40.800 0.067 0.000 1.038 393 D HN 0.235 nan 8.370 nan 0.000 0.513 394 W N 4.069 125.408 121.300 0.066 0.000 2.338 394 W HA 0.315 4.808 4.660 -0.278 0.000 0.307 394 W C -0.229 176.330 176.519 0.065 0.000 1.167 394 W CA -1.195 56.182 57.345 0.055 0.000 1.208 394 W CB 0.677 30.155 29.460 0.030 0.000 1.228 394 W HN 0.300 nan 8.180 nan 0.000 0.499 395 E N 4.905 124.825 120.200 -0.467 0.000 2.223 395 E HA 0.236 4.416 4.350 -0.282 0.000 0.282 395 E C -0.967 174.941 176.600 -1.153 0.000 1.046 395 E CA -0.449 55.630 56.400 -0.535 0.000 0.857 395 E CB 0.418 29.966 29.700 -0.252 0.000 1.055 395 E HN 0.448 nan 8.360 nan 0.000 0.409 396 L N 6.176 126.869 121.223 -0.883 0.000 2.499 396 L HA -0.030 4.141 4.340 -0.282 0.000 0.273 396 L C 0.476 177.051 176.870 -0.491 0.000 1.195 396 L CA 0.485 54.728 54.840 -0.994 0.000 0.882 396 L CB 0.000 41.946 42.059 -0.188 0.000 1.133 396 L HN 0.703 nan 8.230 nan 0.000 0.483 397 Y N 1.445 121.465 120.300 -0.468 0.000 2.181 397 Y HA -0.152 4.233 4.550 -0.276 0.000 0.288 397 Y C 0.884 176.579 175.900 -0.341 0.000 1.146 397 Y CA -0.241 57.650 58.100 -0.350 0.000 1.164 397 Y CB -1.158 37.102 38.460 -0.333 0.000 0.982 397 Y HN 0.454 nan 8.280 nan 0.000 0.515 398 W N 0.000 121.424 121.300 0.207 0.000 2.388 398 W HA 0.000 4.483 4.660 -0.295 0.000 0.303 398 W CA 0.000 57.433 57.345 0.147 0.000 1.226 398 W CB 0.000 29.558 29.460 0.163 0.000 1.126 398 W HN 0.000 nan 8.180 nan 0.000 0.535