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 3anj_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 KAADKLMERX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX LIIDCLLNIQ 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 0.000 175.982 176.300 -0.530 0.000 1.140 2 M CA 0.000 54.958 55.300 -0.569 0.000 0.988 2 M CB 0.000 32.454 32.600 -0.243 0.000 1.302 3 K N 1.811 122.040 120.400 -0.285 0.000 2.156 3 K HA 0.619 4.717 4.320 -0.370 0.000 0.271 3 K C -0.599 176.021 176.600 0.033 0.000 0.995 3 K CA -0.340 55.903 56.287 -0.073 0.000 0.890 3 K CB 1.914 34.400 32.500 -0.023 0.000 1.073 3 K HN 0.225 nan 8.250 nan 0.000 0.454 4 I N 3.885 124.550 120.570 0.159 0.000 2.353 4 I HA 0.095 4.043 4.170 -0.370 0.000 0.293 4 I C 0.407 176.596 176.117 0.120 0.000 0.992 4 I CA -0.775 60.648 61.300 0.206 0.000 1.268 4 I CB 1.149 39.314 38.000 0.275 0.000 1.387 4 I HN 0.553 nan 8.210 nan 0.000 0.478 5 K N 6.500 126.957 120.400 0.096 0.000 2.436 5 K HA 0.262 4.360 4.320 -0.370 0.000 0.275 5 K C -2.556 174.084 176.600 0.066 0.000 0.999 5 K CA -1.136 55.193 56.287 0.070 0.000 0.980 5 K CB -0.242 32.296 32.500 0.062 0.000 0.919 5 K HN 0.191 nan 8.250 nan 0.000 0.484 6 P HA -0.031 nan 4.420 nan 0.000 0.268 6 P C -0.887 176.438 177.300 0.040 0.000 1.204 6 P CA -0.530 62.602 63.100 0.053 0.000 0.768 6 P CB 0.900 32.628 31.700 0.048 0.000 0.842 7 V N 0.081 120.018 119.914 0.037 0.000 2.864 7 V HA 0.525 4.423 4.120 -0.370 0.000 0.314 7 V C -0.169 175.941 176.094 0.027 0.000 1.073 7 V CA -1.353 60.958 62.300 0.018 0.000 0.956 7 V CB 2.073 33.898 31.823 0.002 0.000 1.023 7 V HN 0.336 nan 8.190 nan 0.000 0.435 8 K N 2.114 122.527 120.400 0.021 0.000 2.349 8 K HA 0.471 4.569 4.320 -0.370 0.000 0.288 8 K C -0.930 175.701 176.600 0.051 0.000 1.058 8 K CA -0.367 55.942 56.287 0.037 0.000 0.953 8 K CB 1.066 33.590 32.500 0.039 0.000 0.997 8 K HN 0.708 nan 8.250 nan 0.000 0.477 9 V N 5.730 125.678 119.914 0.057 0.000 2.320 9 V HA 0.098 3.996 4.120 -0.370 0.000 0.265 9 V C -0.099 176.037 176.094 0.069 0.000 1.048 9 V CA -0.605 61.736 62.300 0.068 0.000 0.865 9 V CB 0.592 32.458 31.823 0.072 0.000 1.043 9 V HN 0.824 nan 8.190 nan 0.000 0.474 10 E N 2.759 123.006 120.200 0.079 0.000 2.392 10 E HA 0.185 4.313 4.350 -0.370 0.000 0.264 10 E C 0.556 177.189 176.600 0.054 0.000 1.024 10 E CA -0.113 56.324 56.400 0.061 0.000 0.903 10 E CB 0.678 30.413 29.700 0.059 0.000 0.963 10 E HN 0.802 nan 8.360 nan 0.000 0.432 11 S N 2.590 118.312 115.700 0.037 0.000 2.579 11 S HA 0.170 4.418 4.470 -0.370 0.000 0.275 11 S C 0.362 174.978 174.600 0.028 0.000 1.345 11 S CA -0.700 57.518 58.200 0.029 0.000 1.031 11 S CB 0.427 63.638 63.200 0.019 0.000 0.892 11 S HN 0.376 nan 8.310 nan 0.000 0.529 12 I N 2.430 123.013 120.570 0.022 0.000 2.436 12 I HA 0.122 4.070 4.170 -0.370 0.000 0.289 12 I C 0.632 176.778 176.117 0.049 0.000 1.083 12 I CA -0.100 61.230 61.300 0.048 0.000 1.372 12 I CB 0.200 38.220 38.000 0.033 0.000 1.408 12 I HN 0.599 nan 8.210 nan 0.000 0.516 13 E N 5.684 125.912 120.200 0.047 0.000 2.313 13 E HA 0.043 4.172 4.350 -0.370 0.000 0.276 13 E C 0.201 176.800 176.600 -0.003 0.000 1.031 13 E CA -0.374 56.031 56.400 0.009 0.000 0.857 13 E CB 0.636 30.326 29.700 -0.016 0.000 1.040 13 E HN 0.486 nan 8.360 nan 0.000 0.408 14 N N 2.333 121.014 118.700 -0.031 0.000 2.688 14 N HA -0.151 4.367 4.740 -0.370 0.000 0.258 14 N C -1.857 173.603 175.510 -0.084 0.000 1.016 14 N CA 0.316 53.324 53.050 -0.069 0.000 0.747 14 N CB -0.356 38.066 38.487 -0.109 0.000 0.895 14 N HN 0.302 nan 8.380 nan 0.000 0.543 15 P HA -0.158 nan 4.420 nan 0.000 0.225 15 P C 0.830 178.148 177.300 0.031 0.000 1.148 15 P CA 1.057 64.213 63.100 0.094 0.000 0.779 15 P CB 0.136 31.880 31.700 0.074 0.000 0.780 16 K N 0.484 120.853 120.400 -0.051 0.000 2.283 16 K HA -0.106 3.992 4.320 -0.370 0.000 0.202 16 K C 2.348 178.881 176.600 -0.113 0.000 1.048 16 K CA 0.803 57.047 56.287 -0.071 0.000 0.948 16 K CB -0.280 32.179 32.500 -0.069 0.000 0.742 16 K HN 0.242 nan 8.250 nan 0.000 0.458 17 R N 0.091 120.448 120.500 -0.238 0.000 2.193 17 R HA -0.124 3.994 4.340 -0.370 0.000 0.229 17 R C 1.122 177.205 176.300 -0.361 0.000 1.110 17 R CA 1.390 57.273 56.100 -0.361 0.000 0.988 17 R CB -0.291 29.677 30.300 -0.552 0.000 0.871 17 R HN 0.110 nan 8.270 nan 0.000 0.458 18 F N 0.730 120.712 119.950 0.053 0.000 2.419 18 F HA 0.255 4.563 4.527 -0.364 0.000 0.283 18 F C 2.091 177.962 175.800 0.119 0.000 1.044 18 F CA -0.122 57.950 58.000 0.120 0.000 1.376 18 F CB -0.499 38.586 39.000 0.141 0.000 1.131 18 F HN -0.196 nan 8.300 nan 0.000 0.585 19 L N 0.353 121.665 121.223 0.149 0.000 2.265 19 L HA -0.168 3.950 4.340 -0.370 0.000 0.215 19 L C 1.342 178.076 176.870 -0.226 0.000 1.117 19 L CA 0.925 55.643 54.840 -0.202 0.000 0.782 19 L CB -0.540 41.387 42.059 -0.219 0.000 0.914 19 L HN 0.169 nan 8.230 nan 0.000 0.441 20 N N -0.882 117.791 118.700 -0.045 0.000 2.336 20 N HA 0.035 4.553 4.740 -0.370 0.000 0.189 20 N C 0.389 175.946 175.510 0.078 0.000 1.113 20 N CA 0.104 53.146 53.050 -0.013 0.000 0.858 20 N CB 0.245 38.718 38.487 -0.023 0.000 0.970 20 N HN 0.119 nan 8.380 nan 0.000 0.471 21 S N 0.571 116.377 115.700 0.177 0.000 2.585 21 S HA 0.137 4.385 4.470 -0.370 0.000 0.273 21 S C 0.627 175.383 174.600 0.259 0.000 1.339 21 S CA -0.434 57.900 58.200 0.224 0.000 1.028 21 S CB 1.537 64.911 63.200 0.291 0.000 0.906 21 S HN 0.207 nan 8.310 nan 0.000 0.528 22 R N 1.536 122.148 120.500 0.186 0.000 2.340 22 R HA 0.285 4.403 4.340 -0.370 0.000 0.300 22 R C -0.526 175.859 176.300 0.141 0.000 1.069 22 R CA -0.428 55.767 56.100 0.158 0.000 0.984 22 R CB 0.114 30.482 30.300 0.114 0.000 1.003 22 R HN 0.565 nan 8.270 nan 0.000 0.459 23 L N 5.176 126.425 121.223 0.044 0.000 2.514 23 L HA 0.016 4.135 4.340 -0.370 0.000 0.280 23 L C 0.316 177.298 176.870 0.187 0.000 1.223 23 L CA 0.059 54.847 54.840 -0.087 0.000 0.864 23 L CB 0.245 42.083 42.059 -0.368 0.000 1.118 23 L HN 0.532 nan 8.230 nan 0.000 0.494 24 L N 2.742 124.262 121.223 0.495 0.000 2.462 24 L HA 0.095 4.213 4.340 -0.370 0.000 0.272 24 L C 0.896 177.924 176.870 0.263 0.000 1.166 24 L CA -0.104 54.932 54.840 0.326 0.000 0.880 24 L CB 0.687 42.909 42.059 0.271 0.000 1.142 24 L HN 0.721 nan 8.230 nan 0.000 0.473 25 T N -0.643 114.012 114.554 0.170 0.000 2.874 25 T HA 0.153 4.281 4.350 -0.370 0.000 0.281 25 T C 1.007 175.802 174.700 0.158 0.000 0.994 25 T CA -0.762 61.423 62.100 0.142 0.000 1.015 25 T CB 1.493 70.422 68.868 0.102 0.000 1.028 25 T HN 0.635 nan 8.240 nan 0.000 0.523 26 K N 0.189 120.682 120.400 0.154 0.000 2.044 26 K HA -0.114 3.985 4.320 -0.370 0.000 0.210 26 K C 2.097 178.816 176.600 0.199 0.000 1.049 26 K CA 1.625 58.034 56.287 0.204 0.000 0.927 26 K CB -0.403 32.191 32.500 0.157 0.000 0.713 26 K HN 0.725 nan 8.250 nan 0.000 0.443 27 I N 0.970 121.619 120.570 0.133 0.000 2.226 27 I HA -0.277 3.671 4.170 -0.370 0.000 0.245 27 I C 2.194 178.351 176.117 0.067 0.000 1.100 27 I CA 1.459 62.817 61.300 0.097 0.000 1.374 27 I CB -0.231 37.812 38.000 0.072 0.000 1.057 27 I HN 0.305 nan 8.210 nan 0.000 0.413 28 E N 0.182 120.424 120.200 0.069 0.000 2.051 28 E HA -0.189 3.939 4.350 -0.370 0.000 0.192 28 E C 2.300 178.904 176.600 0.007 0.000 0.991 28 E CA 1.457 57.882 56.400 0.042 0.000 0.799 28 E CB -0.047 29.688 29.700 0.058 0.000 0.748 28 E HN 0.284 nan 8.360 nan 0.000 0.449 29 V N 1.105 121.037 119.914 0.030 0.000 2.358 29 V HA -0.227 3.671 4.120 -0.370 0.000 0.246 29 V C 2.219 178.219 176.094 -0.156 0.000 1.047 29 V CA 1.724 63.998 62.300 -0.042 0.000 1.035 29 V CB -0.413 31.453 31.823 0.070 0.000 0.658 29 V HN 0.243 nan 8.190 nan 0.000 0.452 30 E N -0.101 120.041 120.200 -0.097 0.000 2.058 30 E HA -0.245 3.884 4.350 -0.370 0.000 0.194 30 E C 2.316 178.801 176.600 -0.192 0.000 0.997 30 E CA 1.420 57.691 56.400 -0.214 0.000 0.801 30 E CB 0.007 29.721 29.700 0.023 0.000 0.746 30 E HN 0.522 nan 8.360 nan 0.000 0.450 31 E N -0.090 120.056 120.200 -0.091 0.000 2.106 31 E HA -0.153 3.976 4.350 -0.370 0.000 0.192 31 E C 1.893 178.431 176.600 -0.103 0.000 0.984 31 E CA 0.926 57.281 56.400 -0.074 0.000 0.806 31 E CB -0.257 29.427 29.700 -0.027 0.000 0.750 31 E HN 0.314 nan 8.360 nan 0.000 0.458 32 A N 1.118 123.867 122.820 -0.118 0.000 1.902 32 A HA -0.138 3.960 4.320 -0.370 0.000 0.217 32 A C 2.334 179.794 177.584 -0.207 0.000 1.181 32 A CA 1.063 53.031 52.037 -0.114 0.000 0.623 32 A CB -0.608 18.323 19.000 -0.116 0.000 0.818 32 A HN 0.173 nan 8.150 nan 0.000 0.443 33 I N -0.382 119.971 120.570 -0.362 0.000 2.179 33 I HA -0.219 3.729 4.170 -0.370 0.000 0.242 33 I C 2.495 178.355 176.117 -0.428 0.000 1.088 33 I CA 1.249 62.231 61.300 -0.530 0.000 1.357 33 I CB -0.376 37.053 38.000 -0.951 0.000 1.051 33 I HN 0.321 nan 8.210 nan 0.000 0.409 34 E N 0.959 120.954 120.200 -0.342 0.000 2.058 34 E HA -0.294 3.834 4.350 -0.370 0.000 0.194 34 E C 2.111 178.654 176.600 -0.096 0.000 0.997 34 E CA 1.344 57.640 56.400 -0.173 0.000 0.801 34 E CB -0.279 29.368 29.700 -0.088 0.000 0.746 34 E HN 0.445 nan 8.360 nan 0.000 0.450 35 K N 0.518 120.871 120.400 -0.078 0.000 2.097 35 K HA -0.086 4.012 4.320 -0.370 0.000 0.206 35 K C 2.116 178.718 176.600 0.004 0.000 1.049 35 K CA 1.098 57.369 56.287 -0.026 0.000 0.933 35 K CB -0.051 32.442 32.500 -0.011 0.000 0.717 35 K HN 0.061 nan 8.250 nan 0.000 0.442 36 A N 0.817 123.633 122.820 -0.005 0.000 1.902 36 A HA -0.133 3.966 4.320 -0.370 0.000 0.217 36 A C 1.957 179.573 177.584 0.054 0.000 1.181 36 A CA 1.193 53.254 52.037 0.040 0.000 0.623 36 A CB -0.499 18.504 19.000 0.005 0.000 0.818 36 A HN 0.257 nan 8.150 nan 0.000 0.443 37 L N -0.373 120.861 121.223 0.018 0.000 2.141 37 L HA -0.078 4.040 4.340 -0.370 0.000 0.209 37 L C 2.328 179.326 176.870 0.213 0.000 1.094 37 L CA 1.834 56.754 54.840 0.132 0.000 0.763 37 L CB -0.500 41.624 42.059 0.107 0.000 0.908 37 L HN 0.355 nan 8.230 nan 0.000 0.437 38 K N -0.972 119.480 120.400 0.087 0.000 2.032 38 K HA -0.262 3.836 4.320 -0.370 0.000 0.209 38 K C 2.207 178.883 176.600 0.126 0.000 1.048 38 K CA 1.495 57.825 56.287 0.071 0.000 0.927 38 K CB -0.016 32.493 32.500 0.015 0.000 0.712 38 K HN 0.143 nan 8.250 nan 0.000 0.441 39 Q N 1.120 120.988 119.800 0.113 0.000 2.079 39 Q HA -0.122 3.996 4.340 -0.370 0.000 0.200 39 Q C 1.889 178.001 176.000 0.187 0.000 0.974 39 Q CA 1.323 57.197 55.803 0.120 0.000 0.840 39 Q CB -0.223 28.577 28.738 0.104 0.000 0.898 39 Q HN 0.398 nan 8.270 nan 0.000 0.430 40 L N -0.912 120.445 121.223 0.224 0.000 2.017 40 L HA -0.200 3.919 4.340 -0.370 0.000 0.208 40 L C 1.725 178.726 176.870 0.219 0.000 1.073 40 L CA 1.461 56.449 54.840 0.247 0.000 0.745 40 L CB -0.310 41.832 42.059 0.137 0.000 0.894 40 L HN 0.277 nan 8.230 nan 0.000 0.432 41 Y N 0.057 120.420 120.300 0.105 0.000 2.224 41 Y HA -0.217 4.110 4.550 -0.371 0.000 0.289 41 Y C 2.347 178.298 175.900 0.084 0.000 1.146 41 Y CA 1.801 59.954 58.100 0.088 0.000 1.182 41 Y CB -0.297 38.196 38.460 0.055 0.000 0.983 41 Y HN 0.179 nan 8.280 nan 0.000 0.524 42 I N -0.141 120.554 120.570 0.209 0.000 2.226 42 I HA -0.328 3.620 4.170 -0.370 0.000 0.245 42 I C 1.662 177.817 176.117 0.062 0.000 1.100 42 I CA 1.307 62.668 61.300 0.102 0.000 1.374 42 I CB -0.335 37.693 38.000 0.047 0.000 1.057 42 I HN 0.198 nan 8.210 nan 0.000 0.413 43 N N 0.731 119.492 118.700 0.102 0.000 2.396 43 N HA -0.034 4.484 4.740 -0.370 0.000 0.180 43 N C 1.803 177.389 175.510 0.126 0.000 1.028 43 N CA 0.933 53.998 53.050 0.024 0.000 0.893 43 N CB -0.208 38.398 38.487 0.197 0.000 0.967 43 N HN 0.352 nan 8.380 nan 0.000 0.440 44 I N 0.829 121.556 120.570 0.263 0.000 2.226 44 I HA -0.241 3.707 4.170 -0.370 0.000 0.245 44 I C 1.142 177.319 176.117 0.099 0.000 1.100 44 I CA 1.221 62.666 61.300 0.243 0.000 1.374 44 I CB -0.052 37.997 38.000 0.081 0.000 1.057 44 I HN 0.001 nan 8.210 nan 0.000 0.413 45 D N -0.735 119.701 120.400 0.061 0.000 2.317 45 D HA -0.158 4.260 4.640 -0.370 0.000 0.211 45 D C 1.710 178.008 176.300 -0.005 0.000 0.966 45 D CA 0.899 54.915 54.000 0.026 0.000 0.876 45 D CB 0.024 40.848 40.800 0.039 0.000 0.927 45 D HN 0.434 nan 8.370 nan 0.000 0.519 46 Y N -0.449 119.710 120.300 -0.234 0.000 2.262 46 Y HA -0.097 4.231 4.550 -0.370 0.000 0.295 46 Y C 1.635 177.287 175.900 -0.414 0.000 1.121 46 Y CA 1.078 58.942 58.100 -0.393 0.000 1.144 46 Y CB 0.007 38.093 38.460 -0.623 0.000 1.043 46 Y HN -0.224 nan 8.280 nan 0.000 0.528 47 F N 0.260 120.054 119.950 -0.261 0.000 2.416 47 F HA 0.232 4.537 4.527 -0.370 0.000 0.296 47 F C 2.030 177.626 175.800 -0.339 0.000 1.099 47 F CA 0.770 58.493 58.000 -0.462 0.000 1.427 47 F CB -0.917 37.640 39.000 -0.738 0.000 1.079 47 F HN 0.257 nan 8.300 nan 0.000 0.536 48 G N 0.681 109.453 108.800 -0.046 0.000 2.629 48 G HA2 -0.392 3.346 3.960 -0.370 0.000 0.313 48 G HA3 -0.392 3.346 3.960 -0.370 0.000 0.313 48 G C 1.046 175.900 174.900 -0.077 0.000 1.217 48 G CA 0.643 45.711 45.100 -0.054 0.000 0.994 48 G HN 0.348 nan 8.290 nan 0.000 0.549 49 E N 1.354 121.479 120.200 -0.124 0.000 2.489 49 E HA 0.119 4.247 4.350 -0.370 0.000 0.193 49 E C 0.918 177.310 176.600 -0.347 0.000 1.057 49 E CA 0.215 56.507 56.400 -0.181 0.000 0.866 49 E CB 0.129 29.758 29.700 -0.119 0.000 0.916 49 E HN 0.467 nan 8.360 nan 0.000 0.500 50 E N -0.437 119.551 120.200 -0.354 0.000 2.961 50 E HA 0.289 4.417 4.350 -0.370 0.000 0.254 50 E C -0.536 175.562 176.600 -0.836 0.000 1.192 50 E CA -0.289 55.860 56.400 -0.418 0.000 1.069 50 E CB 0.421 30.017 29.700 -0.172 0.000 1.338 50 E HN -0.045 nan 8.360 nan 0.000 0.596 51 Y N -0.874 119.152 120.300 -0.456 0.000 2.576 51 Y HA 0.331 4.659 4.550 -0.371 0.000 0.346 51 Y C -2.101 173.169 175.900 -1.051 0.000 1.018 51 Y CA -2.370 55.232 58.100 -0.829 0.000 1.050 51 Y CB 1.584 39.764 38.460 -0.468 0.000 1.280 51 Y HN 0.219 nan 8.280 nan 0.000 0.474 52 P HA 0.086 nan 4.420 nan 0.000 0.274 52 P C -0.323 176.767 177.300 -0.349 0.000 1.231 52 P CA -0.289 62.162 63.100 -1.081 0.000 0.790 52 P CB 0.721 31.451 31.700 -1.617 0.000 0.951 53 T N -0.395 114.164 114.554 0.008 0.000 2.802 53 T HA 0.107 4.236 4.350 -0.370 0.000 0.305 53 T C -1.689 173.076 174.700 0.109 0.000 1.053 53 T CA -1.185 61.001 62.100 0.143 0.000 1.058 53 T CB -0.855 68.230 68.868 0.361 0.000 0.988 53 T HN 0.229 nan 8.240 nan 0.000 0.539 54 P HA -0.008 nan 4.420 nan 0.000 0.216 54 P C 0.268 177.561 177.300 -0.011 0.000 1.157 54 P CA 1.631 64.731 63.100 0.001 0.000 0.880 54 P CB -0.050 31.605 31.700 -0.075 0.000 0.791 55 A N -2.133 120.683 122.820 -0.005 0.000 2.430 55 A HA 0.604 4.702 4.320 -0.370 0.000 0.300 55 A C -0.028 177.368 177.584 -0.313 0.000 1.124 55 A CA -0.299 51.633 52.037 -0.175 0.000 0.766 55 A CB 0.536 19.434 19.000 -0.170 0.000 1.328 55 A HN 0.092 nan 8.150 nan 0.000 0.424 56 T N -1.774 112.437 114.554 -0.571 0.000 2.816 56 T HA 0.656 4.784 4.350 -0.370 0.000 0.282 56 T C -0.658 173.694 174.700 -0.579 0.000 0.993 56 T CA 0.013 61.767 62.100 -0.577 0.000 0.994 56 T CB 0.201 68.673 68.868 -0.661 0.000 1.025 56 T HN 0.335 nan 8.240 nan 0.000 0.529 57 F N 0.720 120.612 119.950 -0.096 0.000 2.496 57 F HA 0.427 4.733 4.527 -0.369 0.000 0.341 57 F C 0.639 176.398 175.800 -0.069 0.000 1.134 57 F CA -1.063 56.909 58.000 -0.046 0.000 0.968 57 F CB 0.782 39.783 39.000 0.002 0.000 1.205 57 F HN 0.758 nan 8.300 nan 0.000 0.436 58 N N 2.835 121.567 118.700 0.053 0.000 2.716 58 N HA -0.295 4.223 4.740 -0.370 0.000 0.250 58 N C -0.318 175.151 175.510 -0.068 0.000 1.033 58 N CA 0.643 53.689 53.050 -0.008 0.000 0.727 58 N CB -0.889 37.610 38.487 0.020 0.000 0.950 58 N HN 0.678 nan 8.380 nan 0.000 0.541 59 N N -2.068 116.549 118.700 -0.139 0.000 2.800 59 N HA -0.172 4.346 4.740 -0.370 0.000 0.250 59 N C -1.101 174.285 175.510 -0.207 0.000 1.078 59 N CA 1.186 54.108 53.050 -0.213 0.000 0.804 59 N CB -0.586 37.783 38.487 -0.195 0.000 1.135 59 N HN 0.461 nan 8.380 nan 0.000 0.565 60 I N 1.096 121.585 120.570 -0.134 0.000 2.418 60 I HA 0.237 4.185 4.170 -0.370 0.000 0.287 60 I C 0.583 176.729 176.117 0.048 0.000 1.008 60 I CA -0.741 60.513 61.300 -0.077 0.000 1.104 60 I CB 0.618 38.600 38.000 -0.030 0.000 1.264 60 I HN -0.124 nan 8.210 nan 0.000 0.438 61 Y N 5.058 125.454 120.300 0.159 0.000 2.480 61 Y HA 0.103 4.431 4.550 -0.370 0.000 0.338 61 Y C 1.068 177.235 175.900 0.445 0.000 1.220 61 Y CA 0.551 58.846 58.100 0.325 0.000 1.430 61 Y CB 0.651 39.395 38.460 0.473 0.000 1.311 61 Y HN 0.399 nan 8.280 nan 0.000 0.575 62 K N 0.904 121.681 120.400 0.628 0.000 2.132 62 K HA 0.615 4.714 4.320 -0.370 0.000 0.241 62 K C -1.193 175.620 176.600 0.354 0.000 1.000 62 K CA -0.918 55.618 56.287 0.415 0.000 0.911 62 K CB 1.273 33.923 32.500 0.251 0.000 1.093 62 K HN 0.278 nan 8.250 nan 0.000 0.460 63 V N 2.946 122.950 119.914 0.150 0.000 2.435 63 V HA 0.424 4.322 4.120 -0.370 0.000 0.290 63 V C -0.101 176.001 176.094 0.014 0.000 1.030 63 V CA -0.601 61.731 62.300 0.053 0.000 0.881 63 V CB 0.991 32.743 31.823 -0.118 0.000 0.983 63 V HN 0.800 nan 8.190 nan 0.000 0.445 64 M N 2.595 122.188 119.600 -0.010 0.000 2.664 64 M HA 0.764 5.022 4.480 -0.370 0.000 0.279 64 M C -1.090 175.225 176.300 0.025 0.000 1.275 64 M CA -0.853 54.451 55.300 0.007 0.000 0.829 64 M CB 2.195 34.810 32.600 0.025 0.000 1.727 64 M HN 0.552 nan 8.290 nan 0.000 0.459 65 D N 0.382 120.793 120.400 0.018 0.000 2.478 65 D HA 0.132 4.551 4.640 -0.370 0.000 0.274 65 D C -0.568 175.689 176.300 -0.070 0.000 1.234 65 D CA -0.379 53.638 54.000 0.029 0.000 1.069 65 D CB 0.097 40.894 40.800 -0.006 0.000 1.113 65 D HN 0.704 nan 8.370 nan 0.000 0.571 66 N N -0.910 117.683 118.700 -0.177 0.000 3.298 66 N HA 0.093 4.611 4.740 -0.370 0.000 0.292 66 N C -0.219 175.127 175.510 -0.274 0.000 1.271 66 N CA -0.064 52.695 53.050 -0.486 0.000 1.184 66 N CB -0.659 37.445 38.487 -0.639 0.000 1.452 66 N HN 0.488 nan 8.380 nan 0.000 0.534 67 T N -3.224 111.230 114.554 -0.166 0.000 3.144 67 T HA 0.303 4.431 4.350 -0.370 0.000 0.290 67 T C 0.396 175.107 174.700 0.019 0.000 0.966 67 T CA -0.364 61.708 62.100 -0.047 0.000 0.907 67 T CB 0.698 69.561 68.868 -0.009 0.000 1.152 67 T HN -0.029 nan 8.240 nan 0.000 0.532 68 E N 0.878 121.075 120.200 -0.006 0.000 2.405 68 E HA 0.314 4.442 4.350 -0.370 0.000 0.249 68 E C 0.283 176.974 176.600 0.151 0.000 1.028 68 E CA -0.819 55.635 56.400 0.090 0.000 0.897 68 E CB 0.811 30.530 29.700 0.032 0.000 1.262 68 E HN 0.482 nan 8.360 nan 0.000 0.442 69 W N 0.324 121.692 121.300 0.112 0.000 3.139 69 W HA 0.015 4.451 4.660 -0.372 0.000 0.260 69 W C 0.715 177.330 176.519 0.160 0.000 1.312 69 W CA 1.091 58.519 57.345 0.137 0.000 1.606 69 W CB -0.323 29.229 29.460 0.154 0.000 1.118 69 W HN 0.302 nan 8.180 nan 0.000 0.675 70 T N -2.980 111.340 114.554 -0.389 0.000 3.023 70 T HA 0.081 4.210 4.350 -0.370 0.000 0.253 70 T C 1.305 175.966 174.700 -0.066 0.000 1.038 70 T CA 0.008 61.891 62.100 -0.361 0.000 0.962 70 T CB -0.566 67.996 68.868 -0.511 0.000 1.018 70 T HN 0.026 nan 8.240 nan 0.000 0.521 71 N N 2.093 120.721 118.700 -0.119 0.000 2.223 71 N HA -0.070 4.448 4.740 -0.370 0.000 0.185 71 N C 2.152 177.752 175.510 0.151 0.000 1.016 71 N CA 1.417 54.393 53.050 -0.123 0.000 0.863 71 N CB -0.439 37.696 38.487 -0.587 0.000 0.983 71 N HN 0.610 nan 8.380 nan 0.000 0.429 72 G N 0.470 109.253 108.800 -0.028 0.000 2.448 72 G HA2 -0.183 3.555 3.960 -0.370 0.000 0.219 72 G HA3 -0.183 3.555 3.960 -0.370 0.000 0.219 72 G C 1.119 175.840 174.900 -0.299 0.000 1.127 72 G CA 0.208 45.111 45.100 -0.328 0.000 0.766 72 G HN 0.187 nan 8.290 nan 0.000 0.552 73 F N -0.475 119.444 119.950 -0.052 0.000 2.234 73 F HA 0.087 4.391 4.527 -0.373 0.000 0.299 73 F C 2.336 178.193 175.800 0.096 0.000 1.087 73 F CA 0.261 58.220 58.000 -0.068 0.000 1.340 73 F CB -0.406 38.600 39.000 0.011 0.000 1.031 73 F HN 0.325 nan 8.300 nan 0.000 0.500 74 W N 1.377 122.744 121.300 0.112 0.000 2.378 74 W HA -0.217 4.223 4.660 -0.367 0.000 0.313 74 W C 1.805 178.341 176.519 0.029 0.000 1.197 74 W CA 2.048 59.410 57.345 0.027 0.000 1.304 74 W CB -0.626 28.797 29.460 -0.063 0.000 1.148 74 W HN -0.066 nan 8.180 nan 0.000 0.494 75 T N 0.890 115.386 114.554 -0.097 0.000 2.720 75 T HA -0.169 3.959 4.350 -0.370 0.000 0.268 75 T C 1.949 176.505 174.700 -0.239 0.000 1.037 75 T CA 1.971 63.892 62.100 -0.299 0.000 1.144 75 T CB -1.143 67.727 68.868 0.003 0.000 0.864 75 T HN 0.354 nan 8.240 nan 0.000 0.444 76 G N 0.508 109.304 108.800 -0.007 0.000 2.440 76 G HA2 -0.265 3.473 3.960 -0.370 0.000 0.218 76 G HA3 -0.265 3.473 3.960 -0.370 0.000 0.218 76 G C 1.895 177.053 174.900 0.430 0.000 1.154 76 G CA 1.100 46.367 45.100 0.279 0.000 0.767 76 G HN 0.557 nan 8.290 nan 0.000 0.552 77 C N 0.281 119.725 119.300 0.240 0.000 2.413 77 C HA 0.017 4.255 4.460 -0.370 0.000 0.276 77 C C 2.940 177.858 174.990 -0.121 0.000 1.248 77 C CA 0.708 59.765 59.018 0.065 0.000 1.742 77 C CB -1.101 26.631 27.740 -0.013 0.000 2.017 77 C HN 0.447 nan 8.230 nan 0.000 0.481 78 L N -1.264 119.718 121.223 -0.402 0.000 2.017 78 L HA -0.192 3.926 4.340 -0.370 0.000 0.208 78 L C 2.582 179.334 176.870 -0.196 0.000 1.073 78 L CA 1.840 56.386 54.840 -0.490 0.000 0.745 78 L CB -0.638 40.912 42.059 -0.848 0.000 0.894 78 L HN 0.524 nan 8.230 nan 0.000 0.432 79 W N 0.128 121.421 121.300 -0.011 0.000 2.358 79 W HA -0.159 4.280 4.660 -0.367 0.000 0.303 79 W C 2.460 179.177 176.519 0.330 0.000 1.208 79 W CA 0.168 57.596 57.345 0.138 0.000 1.274 79 W CB -0.237 29.223 29.460 -0.001 0.000 1.138 79 W HN 0.036 nan 8.180 nan 0.000 0.515 80 L N 0.005 121.535 121.223 0.512 0.000 2.046 80 L HA -0.230 3.888 4.340 -0.370 0.000 0.208 80 L C 2.703 179.701 176.870 0.212 0.000 1.077 80 L CA 1.324 56.342 54.840 0.296 0.000 0.747 80 L CB -1.276 40.810 42.059 0.046 0.000 0.896 80 L HN 0.004 nan 8.230 nan 0.000 0.432 81 A N -0.697 122.222 122.820 0.165 0.000 1.908 81 A HA -0.307 3.791 4.320 -0.370 0.000 0.218 81 A C 2.205 179.975 177.584 0.309 0.000 1.181 81 A CA 1.739 53.885 52.037 0.182 0.000 0.627 81 A CB -0.986 18.080 19.000 0.110 0.000 0.818 81 A HN 0.517 nan 8.150 nan 0.000 0.445 82 Y N 0.738 121.160 120.300 0.204 0.000 2.224 82 Y HA -0.189 4.139 4.550 -0.370 0.000 0.289 82 Y C 2.368 178.431 175.900 0.271 0.000 1.146 82 Y CA 1.867 60.111 58.100 0.241 0.000 1.182 82 Y CB 0.025 38.668 38.460 0.306 0.000 0.983 82 Y HN 0.381 nan 8.280 nan 0.000 0.524 83 E N -0.650 119.743 120.200 0.321 0.000 2.160 83 E HA -0.288 3.840 4.350 -0.370 0.000 0.195 83 E C 1.743 178.451 176.600 0.180 0.000 0.991 83 E CA 1.652 58.196 56.400 0.240 0.000 0.810 83 E CB -0.609 29.311 29.700 0.366 0.000 0.742 83 E HN 0.657 nan 8.360 nan 0.000 0.466 84 Y N 2.358 122.702 120.300 0.073 0.000 2.201 84 Y HA -0.083 4.243 4.550 -0.373 0.000 0.292 84 Y C 1.764 177.682 175.900 0.030 0.000 1.119 84 Y CA 1.978 60.110 58.100 0.053 0.000 1.127 84 Y CB -0.064 38.387 38.460 -0.014 0.000 1.019 84 Y HN 0.086 nan 8.280 nan 0.000 0.514 85 N N -1.459 117.245 118.700 0.006 0.000 2.184 85 N HA 0.043 4.562 4.740 -0.370 0.000 0.206 85 N C -0.222 175.241 175.510 -0.079 0.000 1.151 85 N CA 0.431 53.423 53.050 -0.097 0.000 0.878 85 N CB 0.283 38.808 38.487 0.063 0.000 1.014 85 N HN 0.119 nan 8.380 nan 0.000 0.512 86 Q N 0.966 120.651 119.800 -0.192 0.000 2.461 86 Q HA -0.200 3.918 4.340 -0.370 0.000 0.273 86 Q C -1.237 174.764 176.000 0.002 0.000 1.163 86 Q CA 1.056 56.633 55.803 -0.377 0.000 0.929 86 Q CB -1.714 26.868 28.738 -0.261 0.000 1.334 86 Q HN 0.516 nan 8.270 nan 0.000 0.499 87 D N 0.648 121.181 120.400 0.221 0.000 2.352 87 D HA 0.033 4.451 4.640 -0.370 0.000 0.245 87 D C 1.054 177.601 176.300 0.411 0.000 1.224 87 D CA -0.191 53.992 54.000 0.304 0.000 0.879 87 D CB 0.732 41.723 40.800 0.318 0.000 1.057 87 D HN 0.182 nan 8.370 nan 0.000 0.491 88 K N 4.069 124.660 120.400 0.319 0.000 2.286 88 K HA -0.231 3.868 4.320 -0.370 0.000 0.203 88 K C 1.540 178.181 176.600 0.068 0.000 1.045 88 K CA 0.702 57.115 56.287 0.210 0.000 0.935 88 K CB -0.035 32.556 32.500 0.151 0.000 0.737 88 K HN 0.375 nan 8.250 nan 0.000 0.460 89 K N 1.714 122.163 120.400 0.083 0.000 2.032 89 K HA -0.118 3.981 4.320 -0.370 0.000 0.209 89 K C 2.274 178.819 176.600 -0.092 0.000 1.048 89 K CA 1.145 57.441 56.287 0.015 0.000 0.927 89 K CB -0.140 32.399 32.500 0.064 0.000 0.712 89 K HN 0.153 nan 8.250 nan 0.000 0.441 90 L N 1.065 122.232 121.223 -0.093 0.000 2.046 90 L HA -0.172 3.946 4.340 -0.370 0.000 0.208 90 L C 2.794 179.380 176.870 -0.473 0.000 1.077 90 L CA 1.382 56.068 54.840 -0.257 0.000 0.747 90 L CB -0.564 41.438 42.059 -0.095 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 K N 0.513 120.620 120.400 -0.489 0.000 2.063 91 K HA -0.252 3.847 4.320 -0.370 0.000 0.208 91 K C 2.016 178.437 176.600 -0.297 0.000 1.048 91 K CA 1.681 57.628 56.287 -0.566 0.000 0.928 91 K CB -0.219 31.967 32.500 -0.523 0.000 0.713 91 K HN 0.313 nan 8.250 nan 0.000 0.442 92 N N 1.082 119.676 118.700 -0.177 0.000 2.058 92 N HA -0.169 4.349 4.740 -0.370 0.000 0.191 92 N C 2.022 177.471 175.510 -0.102 0.000 1.037 92 N CA 1.659 54.663 53.050 -0.076 0.000 0.848 92 N CB -0.148 38.313 38.487 -0.043 0.000 1.021 92 N HN 0.220 nan 8.380 nan 0.000 0.422 93 I N 1.211 121.669 120.570 -0.187 0.000 2.202 93 I HA -0.200 3.748 4.170 -0.370 0.000 0.242 93 I C 2.552 178.505 176.117 -0.273 0.000 1.091 93 I CA 1.092 62.276 61.300 -0.192 0.000 1.368 93 I CB -0.336 37.551 38.000 -0.188 0.000 1.058 93 I HN 0.126 nan 8.210 nan 0.000 0.410 94 A N 0.075 122.583 122.820 -0.520 0.000 1.902 94 A HA -0.308 3.790 4.320 -0.370 0.000 0.217 94 A C 2.211 179.627 177.584 -0.279 0.000 1.181 94 A CA 2.122 53.723 52.037 -0.727 0.000 0.623 94 A CB -1.019 16.869 19.000 -1.854 0.000 0.818 94 A HN 0.537 nan 8.150 nan 0.000 0.443 95 H N -0.031 118.927 119.070 -0.187 0.000 2.421 95 H HA -0.018 4.316 4.556 -0.370 0.000 0.298 95 H C 1.863 177.222 175.328 0.052 0.000 1.087 95 H CA 2.039 58.138 56.048 0.086 0.000 1.330 95 H CB -0.062 29.764 29.762 0.106 0.000 1.388 95 H HN 0.451 nan 8.280 nan 0.000 0.526 96 K N -0.339 120.010 120.400 -0.084 0.000 2.211 96 K HA -0.087 4.011 4.320 -0.370 0.000 0.203 96 K C 1.736 178.287 176.600 -0.081 0.000 1.050 96 K CA 0.933 57.154 56.287 -0.110 0.000 0.945 96 K CB 0.137 32.600 32.500 -0.062 0.000 0.732 96 K HN 0.340 nan 8.250 nan 0.000 0.451 97 N N 0.722 119.402 118.700 -0.034 0.000 2.142 97 N HA -0.127 4.391 4.740 -0.370 0.000 0.186 97 N C 1.825 177.466 175.510 0.218 0.000 1.023 97 N CA 0.868 53.983 53.050 0.109 0.000 0.852 97 N CB -0.488 38.131 38.487 0.220 0.000 0.998 97 N HN -0.091 nan 8.380 nan 0.000 0.424 98 V N 1.759 121.781 119.914 0.181 0.000 2.324 98 V HA -0.202 3.696 4.120 -0.370 0.000 0.250 98 V C 2.322 178.464 176.094 0.079 0.000 1.060 98 V CA 1.298 63.712 62.300 0.190 0.000 1.042 98 V CB -0.568 31.331 31.823 0.127 0.000 0.650 98 V HN 0.273 nan 8.190 nan 0.000 0.450 99 L N -0.074 121.083 121.223 -0.109 0.000 2.083 99 L HA -0.159 3.959 4.340 -0.370 0.000 0.209 99 L C 2.685 179.547 176.870 -0.013 0.000 1.083 99 L CA 1.832 56.623 54.840 -0.083 0.000 0.752 99 L CB -0.690 41.282 42.059 -0.146 0.000 0.899 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 S N -0.157 115.522 115.700 -0.036 0.000 2.383 100 S HA -0.128 4.120 4.470 -0.370 0.000 0.227 100 S C 1.935 176.450 174.600 -0.142 0.000 1.026 100 S CA 1.001 59.144 58.200 -0.095 0.000 0.981 100 S CB -0.282 62.846 63.200 -0.121 0.000 0.818 100 S HN 0.325 nan 8.310 nan 0.000 0.472 101 F N 0.922 120.860 119.950 -0.020 0.000 2.186 101 F HA 0.058 4.365 4.527 -0.367 0.000 0.299 101 F C 2.078 177.984 175.800 0.177 0.000 1.090 101 F CA 0.803 58.783 58.000 -0.035 0.000 1.307 101 F CB -0.342 38.514 39.000 -0.240 0.000 1.019 101 F HN 0.268 nan 8.300 nan 0.000 0.489 102 L N 0.620 122.018 121.223 0.292 0.000 2.046 102 L HA -0.230 3.888 4.340 -0.370 0.000 0.208 102 L C 2.150 179.099 176.870 0.131 0.000 1.077 102 L CA 1.741 56.702 54.840 0.201 0.000 0.747 102 L CB -1.071 41.061 42.059 0.122 0.000 0.896 102 L HN 0.165 nan 8.230 nan 0.000 0.432 103 N N -0.175 118.577 118.700 0.085 0.000 2.120 103 N HA -0.281 4.238 4.740 -0.370 0.000 0.188 103 N C 2.190 177.736 175.510 0.060 0.000 1.024 103 N CA 1.465 54.544 53.050 0.049 0.000 0.852 103 N CB -0.071 38.423 38.487 0.013 0.000 1.003 103 N HN 0.418 nan 8.380 nan 0.000 0.424 104 R N 0.264 120.814 120.500 0.083 0.000 2.081 104 R HA -0.098 4.020 4.340 -0.370 0.000 0.235 104 R C 2.308 178.703 176.300 0.157 0.000 1.131 104 R CA 1.121 57.284 56.100 0.104 0.000 0.960 104 R CB -0.265 30.093 30.300 0.096 0.000 0.856 104 R HN 0.226 nan 8.270 nan 0.000 0.436 105 I N 1.413 122.111 120.570 0.213 0.000 2.439 105 I HA -0.169 3.779 4.170 -0.370 0.000 0.251 105 I C 1.309 177.450 176.117 0.040 0.000 1.139 105 I CA 1.298 62.654 61.300 0.093 0.000 1.438 105 I CB -0.229 37.739 38.000 -0.053 0.000 1.085 105 I HN 0.174 nan 8.210 nan 0.000 0.427 106 N N 1.055 119.785 118.700 0.050 0.000 2.166 106 N HA -0.111 4.407 4.740 -0.370 0.000 0.186 106 N C 1.199 176.724 175.510 0.025 0.000 1.019 106 N CA 1.173 54.240 53.050 0.029 0.000 0.856 106 N CB -0.405 38.102 38.487 0.032 0.000 0.993 106 N HN 0.438 nan 8.380 nan 0.000 0.426 107 N N 0.515 119.234 118.700 0.033 0.000 2.236 107 N HA 0.116 4.634 4.740 -0.370 0.000 0.196 107 N C -0.421 175.107 175.510 0.030 0.000 1.114 107 N CA -0.020 53.046 53.050 0.026 0.000 0.859 107 N CB 0.612 39.113 38.487 0.023 0.000 0.982 107 N HN 0.114 nan 8.380 nan 0.000 0.493 108 R N 0.633 121.156 120.500 0.038 0.000 3.336 108 R HA -0.141 3.977 4.340 -0.370 0.000 0.260 108 R C -0.698 175.632 176.300 0.050 0.000 1.032 108 R CA 0.330 56.455 56.100 0.043 0.000 0.693 108 R CB -2.049 28.269 30.300 0.029 0.000 1.134 108 R HN 0.264 nan 8.270 nan 0.000 0.433 109 I N 0.956 121.559 120.570 0.056 0.000 2.379 109 I HA 0.165 4.114 4.170 -0.370 0.000 0.290 109 I C 1.322 177.477 176.117 0.064 0.000 1.063 109 I CA 0.622 61.950 61.300 0.047 0.000 1.351 109 I CB 1.192 39.208 38.000 0.027 0.000 1.410 109 I HN 0.454 nan 8.210 nan 0.000 0.505 110 A N 6.318 129.175 122.820 0.063 0.000 2.560 110 A HA -0.188 3.911 4.320 -0.370 0.000 0.299 110 A C -0.215 177.434 177.584 0.108 0.000 1.484 110 A CA 0.560 52.645 52.037 0.079 0.000 0.749 110 A CB -1.981 17.061 19.000 0.070 0.000 1.072 110 A HN 0.639 nan 8.150 nan 0.000 0.426 111 L N 0.841 122.129 121.223 0.107 0.000 2.287 111 L HA 0.474 4.592 4.340 -0.370 0.000 0.287 111 L C 0.119 177.061 176.870 0.120 0.000 1.022 111 L CA -0.547 54.370 54.840 0.128 0.000 0.814 111 L CB 1.518 43.648 42.059 0.119 0.000 1.217 111 L HN 0.508 nan 8.230 nan 0.000 0.420 112 D N 1.385 121.863 120.400 0.131 0.000 2.308 112 D HA 0.113 4.532 4.640 -0.370 0.000 0.242 112 D C 0.926 177.256 176.300 0.050 0.000 1.059 112 D CA -0.428 53.634 54.000 0.104 0.000 0.830 112 D CB 1.480 42.343 40.800 0.105 0.000 1.161 112 D HN 0.677 nan 8.370 nan 0.000 0.494 113 H N 2.124 121.167 119.070 -0.045 0.000 2.456 113 H HA -0.095 4.239 4.556 -0.370 0.000 0.296 113 H C 0.862 176.086 175.328 -0.173 0.000 1.079 113 H CA 1.648 57.611 56.048 -0.142 0.000 1.322 113 H CB -0.326 29.299 29.762 -0.230 0.000 1.388 113 H HN 0.501 nan 8.280 nan 0.000 0.538 114 H N -0.144 118.634 119.070 -0.486 0.000 2.521 114 H HA -0.034 4.300 4.556 -0.370 0.000 0.286 114 H C 0.828 176.103 175.328 -0.088 0.000 1.034 114 H CA 1.156 57.017 56.048 -0.311 0.000 1.278 114 H CB 0.265 29.823 29.762 -0.341 0.000 1.386 114 H HN 0.546 nan 8.280 nan 0.000 0.567 115 D N -0.626 119.847 120.400 0.121 0.000 2.407 115 D HA 0.044 4.462 4.640 -0.370 0.000 0.208 115 D C 1.833 178.283 176.300 0.249 0.000 1.083 115 D CA 0.032 54.209 54.000 0.295 0.000 0.844 115 D CB 0.322 41.337 40.800 0.358 0.000 0.967 115 D HN 0.321 nan 8.370 nan 0.000 0.506 116 L N 0.819 122.122 121.223 0.133 0.000 2.046 116 L HA -0.068 4.050 4.340 -0.370 0.000 0.208 116 L C 2.501 179.443 176.870 0.119 0.000 1.077 116 L CA 1.567 56.498 54.840 0.153 0.000 0.747 116 L CB -0.577 41.501 42.059 0.032 0.000 0.896 116 L HN 0.093 nan 8.230 nan 0.000 0.432 117 G N -0.418 108.373 108.800 -0.015 0.000 2.421 117 G HA2 -0.250 3.489 3.960 -0.370 0.000 0.216 117 G HA3 -0.250 3.489 3.960 -0.370 0.000 0.216 117 G C 1.481 176.390 174.900 0.016 0.000 1.171 117 G CA 0.494 45.564 45.100 -0.051 0.000 0.775 117 G HN 0.262 nan 8.290 nan 0.000 0.543 118 F N 0.259 120.289 119.950 0.132 0.000 2.216 118 F HA 0.043 4.347 4.527 -0.371 0.000 0.300 118 F C 2.542 178.136 175.800 -0.342 0.000 1.085 118 F CA 0.298 58.316 58.000 0.030 0.000 1.326 118 F CB -0.039 39.137 39.000 0.294 0.000 1.027 118 F HN 0.057 nan 8.300 nan 0.000 0.497 119 L N -1.912 119.302 121.223 -0.016 0.000 2.127 119 L HA -0.163 3.955 4.340 -0.370 0.000 0.203 119 L C 1.724 178.115 176.870 -0.799 0.000 1.080 119 L CA 1.258 55.907 54.840 -0.318 0.000 0.768 119 L CB -0.460 41.557 42.059 -0.071 0.000 0.924 119 L HN 0.111 nan 8.230 nan 0.000 0.444 120 Y N -1.358 118.682 120.300 -0.433 0.000 2.509 120 Y HA -0.007 4.320 4.550 -0.371 0.000 0.270 120 Y C 2.580 178.183 175.900 -0.495 0.000 1.103 120 Y CA 0.513 58.313 58.100 -0.501 0.000 1.278 120 Y CB -0.107 38.171 38.460 -0.304 0.000 1.087 120 Y HN 0.034 nan 8.280 nan 0.000 0.542 121 T N 1.096 115.433 114.554 -0.361 0.000 2.732 121 T HA -0.073 4.055 4.350 -0.370 0.000 0.261 121 T C -0.744 173.577 174.700 -0.631 0.000 1.040 121 T CA 1.215 63.011 62.100 -0.507 0.000 1.145 121 T CB -1.261 67.281 68.868 -0.543 0.000 0.866 121 T HN 0.119 nan 8.240 nan 0.000 0.427 122 P HA 0.088 nan 4.420 nan 0.000 0.237 122 P C 1.258 178.338 177.300 -0.367 0.000 1.178 122 P CA 0.719 63.501 63.100 -0.530 0.000 0.766 122 P CB -0.073 31.214 31.700 -0.688 0.000 0.876 123 S N -2.356 113.071 115.700 -0.455 0.000 2.738 123 S HA 0.000 4.248 4.470 -0.370 0.000 0.216 123 S C 1.914 176.409 174.600 -0.175 0.000 0.968 123 S CA 0.547 58.580 58.200 -0.277 0.000 0.879 123 S CB -0.975 61.764 63.200 -0.767 0.000 0.837 123 S HN 0.090 nan 8.310 nan 0.000 0.622 124 C N 2.250 121.359 119.300 -0.318 0.000 2.564 124 C HA 0.180 4.418 4.460 -0.370 0.000 0.281 124 C C 3.111 177.936 174.990 -0.275 0.000 1.314 124 C CA 1.037 59.948 59.018 -0.179 0.000 1.706 124 C CB -1.405 26.297 27.740 -0.063 0.000 2.109 124 C HN 0.691 nan 8.230 nan 0.000 0.502 125 T N 1.849 116.160 114.554 -0.406 0.000 2.759 125 T HA -0.140 3.988 4.350 -0.370 0.000 0.269 125 T C 2.115 176.517 174.700 -0.495 0.000 1.042 125 T CA 1.668 63.430 62.100 -0.563 0.000 1.140 125 T CB -0.516 67.885 68.868 -0.778 0.000 0.864 125 T HN 0.616 nan 8.240 nan 0.000 0.455 126 A N 1.586 124.010 122.820 -0.659 0.000 1.873 126 A HA -0.239 3.859 4.320 -0.370 0.000 0.218 126 A C 2.240 179.178 177.584 -1.077 0.000 1.193 126 A CA 2.188 53.552 52.037 -1.122 0.000 0.629 126 A CB -0.788 17.278 19.000 -1.557 0.000 0.826 126 A HN 0.625 nan 8.150 nan 0.000 0.447 127 E N -1.901 117.657 120.200 -1.070 0.000 2.077 127 E HA -0.235 3.893 4.350 -0.370 0.000 0.193 127 E C 1.852 178.170 176.600 -0.470 0.000 0.989 127 E CA 1.293 57.072 56.400 -1.035 0.000 0.800 127 E CB -0.320 29.048 29.700 -0.553 0.000 0.746 127 E HN 0.723 nan 8.360 nan 0.000 0.452 128 Y N 1.184 121.268 120.300 -0.359 0.000 2.165 128 Y HA -0.251 4.076 4.550 -0.372 0.000 0.286 128 Y C 2.249 178.060 175.900 -0.148 0.000 1.155 128 Y CA 1.705 59.698 58.100 -0.178 0.000 1.164 128 Y CB 0.115 38.533 38.460 -0.069 0.000 0.978 128 Y HN -0.024 nan 8.280 nan 0.000 0.513 129 R N 0.180 120.578 120.500 -0.170 0.000 2.105 129 R HA -0.168 3.950 4.340 -0.370 0.000 0.239 129 R C 2.179 178.368 176.300 -0.185 0.000 1.135 129 R CA 1.814 57.826 56.100 -0.146 0.000 0.967 129 R CB -0.885 29.387 30.300 -0.046 0.000 0.861 129 R HN 0.488 nan 8.270 nan 0.000 0.442 130 I N 0.863 121.283 120.570 -0.250 0.000 2.296 130 I HA -0.187 3.761 4.170 -0.370 0.000 0.242 130 I C 1.577 177.610 176.117 -0.140 0.000 1.087 130 I CA 1.482 62.686 61.300 -0.160 0.000 1.393 130 I CB -0.086 37.780 38.000 -0.223 0.000 1.093 130 I HN 0.309 nan 8.210 nan 0.000 0.421 131 N N -0.797 117.774 118.700 -0.216 0.000 2.118 131 N HA 0.133 4.651 4.740 -0.370 0.000 0.226 131 N C 1.186 176.576 175.510 -0.200 0.000 1.305 131 N CA 0.570 53.529 53.050 -0.152 0.000 0.890 131 N CB 1.508 39.945 38.487 -0.083 0.000 1.118 131 N HN 0.267 nan 8.380 nan 0.000 0.511 132 G N 1.776 110.368 108.800 -0.346 0.000 2.153 132 G HA2 -0.321 3.417 3.960 -0.370 0.000 0.252 132 G HA3 -0.321 3.417 3.960 -0.370 0.000 0.252 132 G C -0.367 174.507 174.900 -0.044 0.000 0.994 132 G CA 0.468 45.291 45.100 -0.461 0.000 0.698 132 G HN 0.641 nan 8.290 nan 0.000 0.521 133 D N -0.164 120.248 120.400 0.020 0.000 2.520 133 D HA 0.268 4.686 4.640 -0.370 0.000 0.243 133 D C 1.977 178.407 176.300 0.216 0.000 1.160 133 D CA 0.812 54.871 54.000 0.099 0.000 0.877 133 D CB 0.956 41.807 40.800 0.085 0.000 1.150 133 D HN 0.680 nan 8.370 nan 0.000 0.494 134 V N 2.047 122.058 119.914 0.162 0.000 2.626 134 V HA -0.145 3.753 4.120 -0.370 0.000 0.252 134 V C 1.837 177.999 176.094 0.115 0.000 1.067 134 V CA 1.053 63.440 62.300 0.144 0.000 1.081 134 V CB -0.465 31.417 31.823 0.097 0.000 0.686 134 V HN 0.477 nan 8.190 nan 0.000 0.468 135 K N 0.936 121.421 120.400 0.141 0.000 2.155 135 K HA 0.160 4.258 4.320 -0.370 0.000 0.203 135 K C 2.425 179.099 176.600 0.124 0.000 1.052 135 K CA 1.212 57.577 56.287 0.131 0.000 0.948 135 K CB -0.339 32.259 32.500 0.164 0.000 0.728 135 K HN 0.583 nan 8.250 nan 0.000 0.448 136 A N 1.634 124.548 122.820 0.158 0.000 1.877 136 A HA -0.164 3.934 4.320 -0.370 0.000 0.216 136 A C 2.114 179.724 177.584 0.042 0.000 1.186 136 A CA 1.127 53.233 52.037 0.115 0.000 0.620 136 A CB -0.540 18.535 19.000 0.125 0.000 0.822 136 A HN 0.226 nan 8.150 nan 0.000 0.443 137 L N 0.126 121.362 121.223 0.021 0.000 2.012 137 L HA -0.190 3.928 4.340 -0.370 0.000 0.210 137 L C 2.341 179.169 176.870 -0.071 0.000 1.073 137 L CA 2.719 57.474 54.840 -0.142 0.000 0.748 137 L CB -0.591 41.272 42.059 -0.327 0.000 0.891 137 L HN 0.616 nan 8.230 nan 0.000 0.431 138 E N -0.621 119.566 120.200 -0.020 0.000 2.070 138 E HA -0.294 3.834 4.350 -0.370 0.000 0.197 138 E C 2.054 178.647 176.600 -0.013 0.000 1.004 138 E CA 1.379 57.772 56.400 -0.012 0.000 0.805 138 E CB -0.211 29.500 29.700 0.018 0.000 0.744 138 E HN 0.639 nan 8.360 nan 0.000 0.451 139 A N 0.139 122.973 122.820 0.024 0.000 1.902 139 A HA -0.158 3.940 4.320 -0.370 0.000 0.217 139 A C 2.390 179.933 177.584 -0.068 0.000 1.181 139 A CA 2.011 54.074 52.037 0.043 0.000 0.623 139 A CB -0.889 18.230 19.000 0.199 0.000 0.818 139 A HN 0.330 nan 8.150 nan 0.000 0.443 140 T N 0.458 114.984 114.554 -0.046 0.000 2.746 140 T HA -0.087 4.041 4.350 -0.370 0.000 0.267 140 T C 1.788 176.421 174.700 -0.113 0.000 1.039 140 T CA 1.421 63.461 62.100 -0.100 0.000 1.142 140 T CB -0.268 68.524 68.868 -0.128 0.000 0.866 140 T HN 0.312 nan 8.240 nan 0.000 0.444 141 I N 1.294 121.816 120.570 -0.081 0.000 2.252 141 I HA -0.079 3.869 4.170 -0.370 0.000 0.245 141 I C 2.255 178.316 176.117 -0.094 0.000 1.102 141 I CA 1.399 62.637 61.300 -0.103 0.000 1.385 141 I CB -0.944 36.994 38.000 -0.103 0.000 1.064 141 I HN 0.284 nan 8.210 nan 0.000 0.414 142 K N 0.892 121.229 120.400 -0.106 0.000 2.097 142 K HA -0.109 3.989 4.320 -0.370 0.000 0.206 142 K C 2.237 178.726 176.600 -0.184 0.000 1.049 142 K CA 1.505 57.724 56.287 -0.112 0.000 0.933 142 K CB -0.142 32.299 32.500 -0.098 0.000 0.717 142 K HN 0.292 nan 8.250 nan 0.000 0.442 143 A N 1.459 124.080 122.820 -0.331 0.000 1.898 143 A HA -0.095 4.003 4.320 -0.370 0.000 0.216 143 A C 2.373 179.830 177.584 -0.211 0.000 1.181 143 A CA 1.730 53.506 52.037 -0.435 0.000 0.620 143 A CB -0.690 17.797 19.000 -0.856 0.000 0.819 143 A HN 0.322 nan 8.150 nan 0.000 0.442 144 A N 0.206 122.937 122.820 -0.149 0.000 1.908 144 A HA -0.232 3.866 4.320 -0.370 0.000 0.218 144 A C 1.756 179.369 177.584 0.048 0.000 1.181 144 A CA 2.026 54.028 52.037 -0.059 0.000 0.627 144 A CB -0.646 18.279 19.000 -0.126 0.000 0.818 144 A HN 0.470 nan 8.150 nan 0.000 0.445 145 D N -0.626 119.804 120.400 0.050 0.000 2.144 145 D HA -0.129 4.289 4.640 -0.370 0.000 0.199 145 D C 1.908 178.199 176.300 -0.016 0.000 0.984 145 D CA 1.645 55.681 54.000 0.060 0.000 0.834 145 D CB -0.189 40.634 40.800 0.038 0.000 0.955 145 D HN 0.472 nan 8.370 nan 0.000 0.465 146 K N 0.665 121.033 120.400 -0.052 0.000 2.097 146 K HA -0.096 4.002 4.320 -0.370 0.000 0.206 146 K C 1.869 178.432 176.600 -0.063 0.000 1.049 146 K CA 0.528 56.778 56.287 -0.061 0.000 0.933 146 K CB -0.449 32.007 32.500 -0.073 0.000 0.717 146 K HN 0.035 nan 8.250 nan 0.000 0.442 147 L N 0.167 121.354 121.223 -0.061 0.000 2.141 147 L HA -0.007 4.111 4.340 -0.370 0.000 0.209 147 L C 1.865 178.675 176.870 -0.100 0.000 1.094 147 L CA 1.566 56.362 54.840 -0.073 0.000 0.763 147 L CB -0.384 41.631 42.059 -0.074 0.000 0.908 147 L HN 0.243 nan 8.230 nan 0.000 0.437 148 M N -0.308 119.256 119.600 -0.061 0.000 2.132 148 M HA -0.172 4.086 4.480 -0.370 0.000 0.263 148 M C 2.125 178.359 176.300 -0.110 0.000 1.065 148 M CA 1.822 57.073 55.300 -0.081 0.000 1.122 148 M CB -1.018 31.541 32.600 -0.068 0.000 1.365 148 M HN 0.524 nan 8.290 nan 0.000 0.411 149 E N 0.915 121.053 120.200 -0.103 0.000 2.110 149 E HA -0.143 3.985 4.350 -0.370 0.000 0.193 149 E C 0.992 177.498 176.600 -0.157 0.000 0.988 149 E CA 0.515 56.850 56.400 -0.110 0.000 0.804 149 E CB -0.126 29.523 29.700 -0.085 0.000 0.745 149 E HN 0.422 nan 8.360 nan 0.000 0.458 173 I N -0.535 120.028 120.570 -0.011 0.000 2.892 173 I HA 0.494 4.443 4.170 -0.370 0.000 0.306 173 I C 0.902 177.057 176.117 0.064 0.000 1.078 173 I CA -0.848 60.455 61.300 0.006 0.000 1.032 173 I CB 2.508 40.490 38.000 -0.030 0.000 1.229 173 I HN 0.633 nan 8.210 nan 0.000 0.435 174 I N 1.760 122.405 120.570 0.125 0.000 2.454 174 I HA -0.238 3.710 4.170 -0.370 0.000 0.254 174 I C 1.541 177.733 176.117 0.124 0.000 1.156 174 I CA 1.752 63.142 61.300 0.149 0.000 1.433 174 I CB -0.109 38.035 38.000 0.240 0.000 1.082 174 I HN 0.732 nan 8.210 nan 0.000 0.432 175 D N 0.149 120.584 120.400 0.058 0.000 2.265 175 D HA -0.210 4.208 4.640 -0.370 0.000 0.208 175 D C 2.160 178.323 176.300 -0.229 0.000 0.977 175 D CA 1.019 54.858 54.000 -0.267 0.000 0.871 175 D CB -0.872 39.791 40.800 -0.229 0.000 0.925 175 D HN 0.398 nan 8.370 nan 0.000 0.485 176 C N 0.371 119.637 119.300 -0.056 0.000 2.419 176 C HA -0.013 4.225 4.460 -0.370 0.000 0.283 176 C C 2.585 177.572 174.990 -0.005 0.000 1.373 176 C CA 0.047 59.060 59.018 -0.007 0.000 1.781 176 C CB -1.196 26.676 27.740 0.220 0.000 1.886 176 C HN 0.415 nan 8.230 nan 0.000 0.520 177 L N -0.269 120.958 121.223 0.006 0.000 2.191 177 L HA -0.128 3.990 4.340 -0.370 0.000 0.212 177 L C 2.504 179.365 176.870 -0.016 0.000 1.103 177 L CA 0.926 55.808 54.840 0.070 0.000 0.769 177 L CB -0.541 41.584 42.059 0.111 0.000 0.908 177 L HN 0.339 nan 8.230 nan 0.000 0.438 178 L N -0.644 120.460 121.223 -0.198 0.000 2.127 178 L HA -0.100 4.018 4.340 -0.370 0.000 0.203 178 L C 2.174 178.866 176.870 -0.297 0.000 1.080 178 L CA 1.418 56.049 54.840 -0.348 0.000 0.768 178 L CB -1.113 40.585 42.059 -0.601 0.000 0.924 178 L HN 0.399 nan 8.230 nan 0.000 0.444 179 N N 0.699 119.161 118.700 -0.397 0.000 2.309 179 N HA -0.139 4.379 4.740 -0.370 0.000 0.182 179 N C 1.814 177.240 175.510 -0.140 0.000 1.018 179 N CA 1.115 53.985 53.050 -0.299 0.000 0.876 179 N CB 0.169 38.465 38.487 -0.318 0.000 0.972 179 N HN 0.441 nan 8.380 nan 0.000 0.434 180 I N -0.884 119.629 120.570 -0.095 0.000 3.001 180 I HA -0.094 3.854 4.170 -0.370 0.000 0.268 180 I C 1.654 177.768 176.117 -0.005 0.000 1.267 180 I CA 0.626 61.866 61.300 -0.099 0.000 1.472 180 I CB -0.106 37.843 38.000 -0.086 0.000 1.089 180 I HN -0.134 nan 8.210 nan 0.000 0.468 181 Q N 1.447 121.342 119.800 0.159 0.000 2.181 181 Q HA -0.168 3.950 4.340 -0.370 0.000 0.205 181 Q C 2.265 178.414 176.000 0.248 0.000 0.980 181 Q CA 1.467 57.467 55.803 0.328 0.000 0.862 181 Q CB -0.709 28.239 28.738 0.350 0.000 0.905 181 Q HN 0.573 nan 8.270 nan 0.000 0.429 182 L N 0.416 121.708 121.223 0.114 0.000 2.043 182 L HA -0.172 3.946 4.340 -0.370 0.000 0.212 182 L C 2.034 178.934 176.870 0.049 0.000 1.075 182 L CA 1.575 56.449 54.840 0.056 0.000 0.752 182 L CB -0.578 41.468 42.059 -0.022 0.000 0.891 182 L HN 0.160 nan 8.230 nan 0.000 0.432 183 L N -2.067 119.134 121.223 -0.036 0.000 2.109 183 L HA -0.175 3.943 4.340 -0.370 0.000 0.207 183 L C 2.423 179.263 176.870 -0.050 0.000 1.086 183 L CA 1.180 55.964 54.840 -0.093 0.000 0.760 183 L CB -0.609 41.337 42.059 -0.189 0.000 0.910 183 L HN 0.195 nan 8.230 nan 0.000 0.437 184 F N -0.785 119.227 119.950 0.102 0.000 2.171 184 F HA -0.274 4.040 4.527 -0.356 0.000 0.300 184 F C 2.406 178.293 175.800 0.145 0.000 1.090 184 F CA 1.273 59.353 58.000 0.134 0.000 1.293 184 F CB -0.359 38.702 39.000 0.102 0.000 1.013 184 F HN -0.015 nan 8.300 nan 0.000 0.486 185 F N 0.933 120.974 119.950 0.152 0.000 2.102 185 F HA -0.152 4.150 4.527 -0.375 0.000 0.298 185 F C 2.320 178.050 175.800 -0.116 0.000 1.105 185 F CA 1.201 59.214 58.000 0.021 0.000 1.239 185 F CB -0.711 38.278 39.000 -0.020 0.000 0.991 185 F HN -0.101 nan 8.300 nan 0.000 0.474 186 A N -0.245 122.444 122.820 -0.218 0.000 1.908 186 A HA -0.270 3.828 4.320 -0.370 0.000 0.218 186 A C 2.137 179.382 177.584 -0.566 0.000 1.181 186 A CA 1.777 53.425 52.037 -0.648 0.000 0.627 186 A CB -1.792 16.517 19.000 -1.152 0.000 0.818 186 A HN 0.669 nan 8.150 nan 0.000 0.445 187 Y N 0.944 121.059 120.300 -0.308 0.000 2.128 187 Y HA -0.225 4.100 4.550 -0.374 0.000 0.284 187 Y C 2.132 177.973 175.900 -0.098 0.000 1.154 187 Y CA 2.298 60.377 58.100 -0.034 0.000 1.149 187 Y CB -0.479 38.041 38.460 0.100 0.000 0.976 187 Y HN 0.487 nan 8.280 nan 0.000 0.505 188 E N -0.545 119.437 120.200 -0.364 0.000 2.110 188 E HA -0.215 3.913 4.350 -0.370 0.000 0.193 188 E C 2.103 178.420 176.600 -0.472 0.000 0.988 188 E CA 1.230 57.357 56.400 -0.455 0.000 0.804 188 E CB -0.046 29.518 29.700 -0.228 0.000 0.745 188 E HN 0.549 nan 8.360 nan 0.000 0.458 189 Q N -0.625 118.833 119.800 -0.570 0.000 2.269 189 Q HA -0.047 4.071 4.340 -0.370 0.000 0.201 189 Q C 2.199 177.997 176.000 -0.336 0.000 0.946 189 Q CA 1.630 57.126 55.803 -0.513 0.000 0.877 189 Q CB 0.199 28.483 28.738 -0.756 0.000 0.963 189 Q HN 0.413 nan 8.270 nan 0.000 0.472 190 T N -4.599 109.776 114.554 -0.298 0.000 3.000 190 T HA 0.304 4.432 4.350 -0.370 0.000 0.248 190 T C 1.458 176.086 174.700 -0.120 0.000 1.034 190 T CA 0.808 62.822 62.100 -0.144 0.000 1.060 190 T CB 0.462 69.333 68.868 0.005 0.000 0.983 190 T HN 0.322 nan 8.240 nan 0.000 0.482 191 G N 1.711 110.369 108.800 -0.237 0.000 2.184 191 G HA2 -0.240 3.498 3.960 -0.370 0.000 0.264 191 G HA3 -0.240 3.498 3.960 -0.370 0.000 0.264 191 G C -0.169 174.745 174.900 0.024 0.000 0.975 191 G CA 0.221 45.185 45.100 -0.227 0.000 0.642 191 G HN 0.722 nan 8.290 nan 0.000 0.536 192 D N 0.765 121.260 120.400 0.157 0.000 2.336 192 D HA 0.314 4.733 4.640 -0.370 0.000 0.249 192 D C 1.453 177.984 176.300 0.385 0.000 1.213 192 D CA -0.255 53.881 54.000 0.227 0.000 0.870 192 D CB 0.344 41.252 40.800 0.181 0.000 1.076 192 D HN 0.495 nan 8.370 nan 0.000 0.483 193 E N 2.521 122.880 120.200 0.265 0.000 2.338 193 E HA -0.140 3.988 4.350 -0.370 0.000 0.197 193 E C 1.377 177.985 176.600 0.014 0.000 1.007 193 E CA 0.586 57.080 56.400 0.156 0.000 0.849 193 E CB 0.404 30.152 29.700 0.079 0.000 0.774 193 E HN 0.478 nan 8.360 nan 0.000 0.506 194 K N 0.011 120.391 120.400 -0.033 0.000 2.097 194 K HA -0.145 3.953 4.320 -0.370 0.000 0.205 194 K C 1.773 178.288 176.600 -0.141 0.000 1.050 194 K CA 1.125 57.331 56.287 -0.134 0.000 0.938 194 K CB -0.120 32.244 32.500 -0.227 0.000 0.718 194 K HN 0.229 nan 8.250 nan 0.000 0.442 195 Y N 0.729 121.016 120.300 -0.021 0.000 2.128 195 Y HA -0.241 4.087 4.550 -0.368 0.000 0.284 195 Y C 2.674 178.482 175.900 -0.154 0.000 1.154 195 Y CA 1.289 59.355 58.100 -0.057 0.000 1.149 195 Y CB -0.149 38.325 38.460 0.022 0.000 0.976 195 Y HN 0.034 nan 8.280 nan 0.000 0.505 196 R N 0.460 120.949 120.500 -0.018 0.000 2.075 196 R HA -0.201 3.918 4.340 -0.370 0.000 0.232 196 R C 2.131 178.337 176.300 -0.157 0.000 1.126 196 R CA 1.677 57.643 56.100 -0.224 0.000 0.963 196 R CB -0.190 29.742 30.300 -0.614 0.000 0.858 196 R HN 0.458 nan 8.270 nan 0.000 0.435 197 Q N -0.440 119.295 119.800 -0.110 0.000 2.061 197 Q HA -0.154 3.964 4.340 -0.370 0.000 0.204 197 Q C 2.141 178.120 176.000 -0.035 0.000 0.984 197 Q CA 1.895 57.664 55.803 -0.055 0.000 0.846 197 Q CB 0.013 28.722 28.738 -0.049 0.000 0.902 197 Q HN 0.194 nan 8.270 nan 0.000 0.421 198 V N 0.761 120.637 119.914 -0.064 0.000 2.307 198 V HA -0.281 3.618 4.120 -0.370 0.000 0.245 198 V C 2.248 178.309 176.094 -0.054 0.000 1.045 198 V CA 1.751 64.024 62.300 -0.046 0.000 1.024 198 V CB -1.032 30.746 31.823 -0.074 0.000 0.651 198 V HN 0.424 nan 8.190 nan 0.000 0.449 199 A N -0.097 122.600 122.820 -0.205 0.000 1.873 199 A HA -0.201 3.897 4.320 -0.370 0.000 0.218 199 A C 2.407 179.929 177.584 -0.105 0.000 1.193 199 A CA 2.402 54.209 52.037 -0.385 0.000 0.629 199 A CB -0.841 17.435 19.000 -1.207 0.000 0.826 199 A HN 0.329 nan 8.150 nan 0.000 0.447 200 V N 0.849 120.759 119.914 -0.006 0.000 2.295 200 V HA -0.271 3.627 4.120 -0.370 0.000 0.246 200 V C 2.346 178.604 176.094 0.273 0.000 1.049 200 V CA 2.202 64.613 62.300 0.186 0.000 1.024 200 V CB -1.062 30.879 31.823 0.197 0.000 0.648 200 V HN 0.557 nan 8.190 nan 0.000 0.447 201 N N -0.633 118.192 118.700 0.209 0.000 2.104 201 N HA -0.195 4.323 4.740 -0.370 0.000 0.190 201 N C 1.879 177.510 175.510 0.201 0.000 1.024 201 N CA 1.535 54.715 53.050 0.216 0.000 0.853 201 N CB -0.562 38.001 38.487 0.126 0.000 1.008 201 N HN 0.571 nan 8.380 nan 0.000 0.424 202 H N -0.838 118.278 119.070 0.077 0.000 2.428 202 H HA -0.066 4.268 4.556 -0.371 0.000 0.296 202 H C 1.813 177.169 175.328 0.047 0.000 1.062 202 H CA 0.795 56.868 56.048 0.043 0.000 1.350 202 H CB -0.137 29.623 29.762 -0.003 0.000 1.403 202 H HN 0.177 nan 8.280 nan 0.000 0.533 203 F N 0.728 120.699 119.950 0.035 0.000 2.069 203 F HA -0.283 4.026 4.527 -0.364 0.000 0.298 203 F C 1.893 177.613 175.800 -0.133 0.000 1.113 203 F CA 1.616 59.566 58.000 -0.083 0.000 1.214 203 F CB -0.728 38.151 39.000 -0.202 0.000 0.978 203 F HN 0.070 nan 8.300 nan 0.000 0.474 204 Y N -0.071 120.315 120.300 0.143 0.000 2.242 204 Y HA -0.080 4.249 4.550 -0.368 0.000 0.291 204 Y C 2.593 178.434 175.900 -0.098 0.000 1.137 204 Y CA 0.862 58.983 58.100 0.035 0.000 1.181 204 Y CB -0.926 37.623 38.460 0.148 0.000 0.989 204 Y HN 0.176 nan 8.280 nan 0.000 0.527 205 A N -0.429 122.405 122.820 0.023 0.000 1.902 205 A HA -0.194 3.905 4.320 -0.370 0.000 0.217 205 A C 2.342 179.828 177.584 -0.163 0.000 1.181 205 A CA 2.131 54.116 52.037 -0.086 0.000 0.623 205 A CB -0.910 17.987 19.000 -0.171 0.000 0.818 205 A HN 0.387 nan 8.150 nan 0.000 0.443 206 S N -0.106 115.440 115.700 -0.256 0.000 2.357 206 S HA 0.054 4.302 4.470 -0.370 0.000 0.221 206 S C 2.339 176.811 174.600 -0.212 0.000 1.031 206 S CA 1.033 59.095 58.200 -0.230 0.000 0.982 206 S CB -0.491 62.576 63.200 -0.221 0.000 0.853 206 S HN 0.787 nan 8.310 nan 0.000 0.458 207 A N 2.754 125.357 122.820 -0.361 0.000 1.902 207 A HA -0.117 3.981 4.320 -0.370 0.000 0.217 207 A C 1.846 179.376 177.584 -0.089 0.000 1.181 207 A CA 1.516 53.368 52.037 -0.308 0.000 0.623 207 A CB -0.602 18.077 19.000 -0.535 0.000 0.818 207 A HN 0.426 nan 8.150 nan 0.000 0.443 208 N N 0.093 118.771 118.700 -0.036 0.000 2.457 208 N HA -0.036 4.483 4.740 -0.370 0.000 0.180 208 N C 0.918 176.453 175.510 0.042 0.000 1.050 208 N CA 0.803 53.871 53.050 0.030 0.000 0.906 208 N CB -0.197 38.321 38.487 0.052 0.000 0.968 208 N HN 0.514 nan 8.380 nan 0.000 0.445 209 N N -0.646 118.062 118.700 0.013 0.000 2.332 209 N HA 0.096 4.614 4.740 -0.370 0.000 0.190 209 N C 0.988 176.535 175.510 0.063 0.000 1.117 209 N CA 0.300 53.356 53.050 0.009 0.000 0.883 209 N CB 1.106 39.570 38.487 -0.038 0.000 1.089 209 N HN -0.005 nan 8.380 nan 0.000 0.480 210 V N 0.612 120.580 119.914 0.090 0.000 3.643 210 V HA 0.183 4.081 4.120 -0.370 0.000 0.280 210 V C 0.569 176.783 176.094 0.200 0.000 1.351 210 V CA -0.057 62.329 62.300 0.144 0.000 1.073 210 V CB 0.749 32.587 31.823 0.025 0.000 0.863 210 V HN 0.013 nan 8.190 nan 0.000 0.436 211 V N 0.802 120.806 119.914 0.149 0.000 2.459 211 V HA 0.596 4.495 4.120 -0.370 0.000 0.295 211 V C 0.090 176.144 176.094 -0.066 0.000 1.029 211 V CA -0.796 61.504 62.300 -0.001 0.000 0.874 211 V CB 1.706 33.498 31.823 -0.052 0.000 0.985 211 V HN 0.354 nan 8.190 nan 0.000 0.438 212 R N 3.333 123.576 120.500 -0.427 0.000 2.637 212 R HA 0.251 4.369 4.340 -0.370 0.000 0.269 212 R C 0.723 176.887 176.300 -0.226 0.000 1.089 212 R CA 0.210 55.984 56.100 -0.542 0.000 1.177 212 R CB 0.531 30.331 30.300 -0.833 0.000 1.091 212 R HN 0.976 nan 8.270 nan 0.000 0.540 213 D N -0.010 120.313 120.400 -0.128 0.000 2.378 213 D HA -0.152 4.267 4.640 -0.370 0.000 0.222 213 D C 0.615 176.876 176.300 -0.065 0.000 0.980 213 D CA 0.743 54.710 54.000 -0.055 0.000 0.907 213 D CB -0.114 40.683 40.800 -0.005 0.000 0.899 213 D HN 0.560 nan 8.370 nan 0.000 0.527 214 D N -1.107 119.221 120.400 -0.120 0.000 2.340 214 D HA 0.077 4.495 4.640 -0.370 0.000 0.217 214 D C 0.260 176.470 176.300 -0.150 0.000 1.081 214 D CA -0.088 53.865 54.000 -0.078 0.000 0.842 214 D CB 0.147 40.928 40.800 -0.033 0.000 0.934 214 D HN 0.023 nan 8.370 nan 0.000 0.511 215 S N -1.672 113.893 115.700 -0.225 0.000 2.765 215 S HA -0.198 4.050 4.470 -0.370 0.000 0.266 215 S C 0.358 174.632 174.600 -0.543 0.000 1.302 215 S CA 0.741 58.781 58.200 -0.266 0.000 1.274 215 S CB -1.973 61.164 63.200 -0.105 0.000 1.559 215 S HN 0.596 nan 8.310 nan 0.000 0.658 216 S N 1.161 116.372 115.700 -0.816 0.000 2.580 216 S HA 0.688 4.936 4.470 -0.370 0.000 0.274 216 S C 0.397 174.754 174.600 -0.405 0.000 1.329 216 S CA 0.193 57.888 58.200 -0.842 0.000 1.036 216 S CB 1.082 63.801 63.200 -0.802 0.000 0.919 216 S HN 0.912 nan 8.310 nan 0.000 0.515 217 A N 3.949 126.660 122.820 -0.182 0.000 2.401 217 A HA 0.491 4.589 4.320 -0.370 0.000 0.259 217 A C -0.311 177.247 177.584 -0.044 0.000 1.103 217 A CA -0.313 51.699 52.037 -0.042 0.000 0.789 217 A CB -0.305 18.793 19.000 0.163 0.000 1.035 217 A HN 0.739 nan 8.150 nan 0.000 0.491 218 F N 2.562 122.446 119.950 -0.111 0.000 2.538 218 F HA 0.215 4.520 4.527 -0.370 0.000 0.371 218 F C 0.921 176.556 175.800 -0.274 0.000 1.087 218 F CA 1.241 59.181 58.000 -0.099 0.000 1.250 218 F CB 0.471 39.425 39.000 -0.077 0.000 1.110 218 F HN 0.486 nan 8.300 nan 0.000 0.570 219 H N 1.688 120.974 119.070 0.359 0.000 2.924 219 H HA 0.288 4.622 4.556 -0.371 0.000 0.333 219 H C -0.506 174.937 175.328 0.193 0.000 0.979 219 H CA -0.424 55.775 56.048 0.251 0.000 1.326 219 H CB 2.080 31.978 29.762 0.228 0.000 1.600 219 H HN 0.527 nan 8.280 nan 0.000 0.520 220 T N 2.835 117.548 114.554 0.265 0.000 2.906 220 T HA 0.360 4.489 4.350 -0.370 0.000 0.295 220 T C -0.776 174.037 174.700 0.188 0.000 1.061 220 T CA -0.591 61.641 62.100 0.220 0.000 1.000 220 T CB 0.974 69.947 68.868 0.175 0.000 1.103 220 T HN 0.348 nan 8.240 nan 0.000 0.486 221 F N 4.063 124.049 119.950 0.060 0.000 2.502 221 F HA 0.362 4.668 4.527 -0.369 0.000 0.371 221 F C -0.490 175.230 175.800 -0.133 0.000 1.083 221 F CA -0.510 57.451 58.000 -0.066 0.000 1.174 221 F CB 0.302 39.292 39.000 -0.017 0.000 1.096 221 F HN 0.591 nan 8.300 nan 0.000 0.545 222 Y N 5.988 126.261 120.300 -0.045 0.000 2.327 222 Y HA 0.370 4.699 4.550 -0.369 0.000 0.336 222 Y C -1.002 174.736 175.900 -0.270 0.000 1.035 222 Y CA -0.238 57.821 58.100 -0.067 0.000 1.165 222 Y CB 0.551 38.974 38.460 -0.062 0.000 1.181 222 Y HN 0.394 nan 8.280 nan 0.000 0.494 223 F N 2.591 122.518 119.950 -0.039 0.000 2.561 223 F HA 0.202 4.507 4.527 -0.369 0.000 0.321 223 F C 0.118 175.921 175.800 0.004 0.000 1.065 223 F CA -1.304 56.698 58.000 0.003 0.000 0.934 223 F CB 0.944 39.898 39.000 -0.077 0.000 1.215 223 F HN 0.380 nan 8.300 nan 0.000 0.471 224 D N 3.994 124.535 120.400 0.235 0.000 2.487 224 D HA 0.007 4.425 4.640 -0.370 0.000 0.243 224 D C -1.569 174.794 176.300 0.105 0.000 1.154 224 D CA -0.814 53.284 54.000 0.163 0.000 0.876 224 D CB 1.363 42.240 40.800 0.129 0.000 1.161 224 D HN 0.227 nan 8.370 nan 0.000 0.478 225 P HA -0.015 nan 4.420 nan 0.000 0.242 225 P C 0.325 177.642 177.300 0.027 0.000 1.197 225 P CA 0.766 63.890 63.100 0.040 0.000 0.765 225 P CB 0.458 32.194 31.700 0.060 0.000 0.936 226 E N -1.906 118.316 120.200 0.037 0.000 2.474 226 E HA 0.040 4.168 4.350 -0.370 0.000 0.215 226 E C 1.341 177.952 176.600 0.018 0.000 0.867 226 E CA 0.463 56.877 56.400 0.023 0.000 1.135 226 E CB 0.455 30.171 29.700 0.028 0.000 1.147 226 E HN 0.067 nan 8.360 nan 0.000 0.534 227 T N -1.710 112.862 114.554 0.029 0.000 2.966 227 T HA 0.221 4.349 4.350 -0.370 0.000 0.254 227 T C 1.202 175.914 174.700 0.019 0.000 0.961 227 T CA 1.001 63.114 62.100 0.023 0.000 0.915 227 T CB 0.597 69.485 68.868 0.033 0.000 1.186 227 T HN 0.277 nan 8.240 nan 0.000 0.505 228 G N 1.853 110.677 108.800 0.040 0.000 2.136 228 G HA2 -0.188 3.550 3.960 -0.370 0.000 0.242 228 G HA3 -0.188 3.550 3.960 -0.370 0.000 0.242 228 G C -0.292 174.687 174.900 0.131 0.000 0.989 228 G CA 0.244 45.362 45.100 0.031 0.000 0.682 228 G HN 0.612 nan 8.290 nan 0.000 0.522 229 E N 1.556 121.849 120.200 0.156 0.000 2.313 229 E HA 0.386 4.515 4.350 -0.370 0.000 0.276 229 E C -1.932 174.817 176.600 0.249 0.000 1.031 229 E CA -1.548 54.958 56.400 0.177 0.000 0.857 229 E CB 1.341 31.104 29.700 0.105 0.000 1.040 229 E HN 0.263 nan 8.360 nan 0.000 0.408 230 P HA 0.103 nan 4.420 nan 0.000 0.276 230 P C -0.916 176.407 177.300 0.037 0.000 1.244 230 P CA -0.384 62.723 63.100 0.011 0.000 0.801 230 P CB 0.817 32.492 31.700 -0.042 0.000 1.006 231 L N 2.089 123.320 121.223 0.013 0.000 2.283 231 L HA 0.359 4.477 4.340 -0.370 0.000 0.281 231 L C 0.190 177.075 176.870 0.025 0.000 1.033 231 L CA -0.494 54.365 54.840 0.031 0.000 0.848 231 L CB 0.413 42.491 42.059 0.031 0.000 1.226 231 L HN 0.214 nan 8.230 nan 0.000 0.429 232 K N 2.063 122.486 120.400 0.038 0.000 2.177 232 K HA 0.535 4.633 4.320 -0.370 0.000 0.238 232 K C 0.880 177.496 176.600 0.026 0.000 1.015 232 K CA -0.006 56.302 56.287 0.036 0.000 0.922 232 K CB 1.243 33.774 32.500 0.052 0.000 1.127 232 K HN 0.478 nan 8.250 nan 0.000 0.469 233 G N -0.272 108.542 108.800 0.024 0.000 3.181 233 G HA2 0.039 3.777 3.960 -0.370 0.000 0.219 233 G HA3 0.039 3.777 3.960 -0.370 0.000 0.219 233 G C -0.162 174.734 174.900 -0.006 0.000 1.182 233 G CA -0.123 44.990 45.100 0.021 0.000 0.791 233 G HN 0.285 nan 8.290 nan 0.000 0.537 234 V N -0.051 119.842 119.914 -0.035 0.000 3.051 234 V HA 0.586 4.484 4.120 -0.370 0.000 0.306 234 V C 0.684 176.674 176.094 -0.173 0.000 1.083 234 V CA 0.246 62.484 62.300 -0.104 0.000 1.104 234 V CB 1.786 33.534 31.823 -0.125 0.000 1.027 234 V HN 0.211 nan 8.190 nan 0.000 0.483 235 T N 3.975 118.352 114.554 -0.294 0.000 2.724 235 T HA 0.532 4.660 4.350 -0.370 0.000 0.274 235 T C -0.266 173.981 174.700 -0.756 0.000 0.984 235 T CA -0.750 61.000 62.100 -0.584 0.000 1.024 235 T CB 1.144 69.801 68.868 -0.351 0.000 1.320 235 T HN 0.918 nan 8.240 nan 0.000 0.555 236 R N 1.277 121.123 120.500 -1.090 0.000 2.679 236 R HA 0.508 4.626 4.340 -0.370 0.000 0.269 236 R C -0.391 175.676 176.300 -0.390 0.000 1.076 236 R CA -0.603 55.071 56.100 -0.710 0.000 1.160 236 R CB 0.299 30.223 30.300 -0.626 0.000 1.054 236 R HN 0.365 nan 8.270 nan 0.000 0.507 237 Q N 0.578 120.118 119.800 -0.433 0.000 2.309 237 Q HA 0.464 4.583 4.340 -0.370 0.000 0.264 237 Q C -0.116 175.504 176.000 -0.633 0.000 1.008 237 Q CA 0.129 55.475 55.803 -0.762 0.000 0.853 237 Q CB 2.166 29.946 28.738 -1.597 0.000 1.314 237 Q HN 1.016 nan 8.270 nan 0.000 0.448 238 G N 0.974 109.491 108.800 -0.472 0.000 2.675 238 G HA2 -0.296 3.442 3.960 -0.370 0.000 0.686 238 G HA3 -0.296 3.442 3.960 -0.370 0.000 0.686 238 G C -0.288 174.829 174.900 0.360 0.000 1.215 238 G CA -0.178 44.948 45.100 0.044 0.000 0.777 238 G HN 0.659 nan 8.290 nan 0.000 0.638 239 Y N 1.533 121.892 120.300 0.098 0.000 2.128 239 Y HA 0.218 4.546 4.550 -0.370 0.000 0.284 239 Y C 1.798 177.894 175.900 0.327 0.000 1.154 239 Y CA 2.968 61.180 58.100 0.187 0.000 1.149 239 Y CB 0.038 38.386 38.460 -0.187 0.000 0.976 239 Y HN 1.625 nan 8.280 nan 0.000 0.505 240 S N -2.368 113.438 115.700 0.178 0.000 2.672 240 S HA 0.228 4.477 4.470 -0.370 0.000 0.271 240 S C -0.005 174.688 174.600 0.155 0.000 1.171 240 S CA -0.389 57.871 58.200 0.101 0.000 0.817 240 S CB 0.801 64.035 63.200 0.057 0.000 1.150 240 S HN 0.097 nan 8.310 nan 0.000 0.478 241 D N 0.766 121.252 120.400 0.144 0.000 2.221 241 D HA -0.004 4.414 4.640 -0.370 0.000 0.204 241 D C 0.990 177.387 176.300 0.162 0.000 0.982 241 D CA 1.436 55.538 54.000 0.170 0.000 0.857 241 D CB -0.109 40.780 40.800 0.148 0.000 0.934 241 D HN 0.646 nan 8.370 nan 0.000 0.475 242 E N -0.448 119.828 120.200 0.127 0.000 2.474 242 E HA 0.151 4.279 4.350 -0.370 0.000 0.195 242 E C 0.566 177.204 176.600 0.063 0.000 1.039 242 E CA -0.127 56.327 56.400 0.089 0.000 0.881 242 E CB 0.595 30.339 29.700 0.073 0.000 0.970 242 E HN -0.102 nan 8.360 nan 0.000 0.486 243 S N -0.488 115.265 115.700 0.089 0.000 2.646 243 S HA 0.488 4.737 4.470 -0.370 0.000 0.273 243 S C -0.076 174.560 174.600 0.060 0.000 1.168 243 S CA -0.594 57.627 58.200 0.034 0.000 1.013 243 S CB 0.697 63.932 63.200 0.058 0.000 1.098 243 S HN -0.016 nan 8.310 nan 0.000 0.544 244 S N 1.286 117.004 115.700 0.030 0.000 2.389 244 S HA 0.194 4.442 4.470 -0.370 0.000 0.201 244 S C -1.339 173.349 174.600 0.146 0.000 1.422 244 S CA -0.560 57.717 58.200 0.128 0.000 1.216 244 S CB 0.170 63.494 63.200 0.207 0.000 1.130 244 S HN 0.647 nan 8.310 nan 0.000 0.465 245 W N 3.997 125.304 121.300 0.012 0.000 2.417 245 W HA 0.306 4.746 4.660 -0.366 0.000 0.332 245 W C 0.981 177.521 176.519 0.035 0.000 1.413 245 W CA -0.213 57.107 57.345 -0.042 0.000 1.299 245 W CB 0.123 29.481 29.460 -0.171 0.000 1.304 245 W HN 0.671 nan 8.180 nan 0.000 0.565 246 A N 5.913 128.643 122.820 -0.151 0.000 1.898 246 A HA -0.188 3.910 4.320 -0.370 0.000 0.216 246 A C 2.128 179.506 177.584 -0.343 0.000 1.181 246 A CA 1.747 53.720 52.037 -0.108 0.000 0.620 246 A CB -0.505 18.492 19.000 -0.005 0.000 0.819 246 A HN 0.766 nan 8.150 nan 0.000 0.442 247 R N -0.574 119.373 120.500 -0.922 0.000 2.092 247 R HA -0.057 4.061 4.340 -0.370 0.000 0.231 247 R C 2.227 177.779 176.300 -1.246 0.000 1.119 247 R CA 1.421 56.823 56.100 -1.162 0.000 0.970 247 R CB -0.675 28.881 30.300 -1.240 0.000 0.864 247 R HN 0.440 nan 8.270 nan 0.000 0.440 248 G N 0.256 108.325 108.800 -1.217 0.000 2.440 248 G HA2 -0.357 3.381 3.960 -0.370 0.000 0.218 248 G HA3 -0.357 3.381 3.960 -0.370 0.000 0.218 248 G C 1.321 176.271 174.900 0.084 0.000 1.154 248 G CA 0.868 45.943 45.100 -0.041 0.000 0.767 248 G HN 0.350 nan 8.290 nan 0.000 0.552 249 Q N 0.604 120.399 119.800 -0.008 0.000 2.096 249 Q HA 0.060 4.178 4.340 -0.370 0.000 0.204 249 Q C 2.707 178.643 176.000 -0.106 0.000 0.982 249 Q CA 2.005 57.832 55.803 0.038 0.000 0.850 249 Q CB -0.590 28.275 28.738 0.212 0.000 0.901 249 Q HN 0.400 nan 8.270 nan 0.000 0.422 250 A N -0.830 121.811 122.820 -0.299 0.000 1.930 250 A HA -0.151 3.947 4.320 -0.370 0.000 0.217 250 A C 1.926 179.423 177.584 -0.144 0.000 1.175 250 A CA 1.197 52.984 52.037 -0.417 0.000 0.627 250 A CB -1.202 17.445 19.000 -0.588 0.000 0.815 250 A HN 0.668 nan 8.150 nan 0.000 0.443 251 W N -0.216 121.039 121.300 -0.075 0.000 2.325 251 W HA -0.141 4.294 4.660 -0.375 0.000 0.299 251 W C 2.479 179.022 176.519 0.039 0.000 1.215 251 W CA 0.486 57.842 57.345 0.019 0.000 1.244 251 W CB -0.287 29.225 29.460 0.085 0.000 1.140 251 W HN 0.446 nan 8.180 nan 0.000 0.523 252 G N 0.587 109.537 108.800 0.250 0.000 2.404 252 G HA2 -0.240 3.498 3.960 -0.370 0.000 0.215 252 G HA3 -0.240 3.498 3.960 -0.370 0.000 0.215 252 G C 1.313 176.305 174.900 0.153 0.000 1.174 252 G CA 1.118 46.315 45.100 0.161 0.000 0.780 252 G HN 0.204 nan 8.290 nan 0.000 0.537 253 I N -0.964 119.644 120.570 0.063 0.000 2.264 253 I HA -0.188 3.760 4.170 -0.370 0.000 0.248 253 I C 2.379 178.658 176.117 0.270 0.000 1.111 253 I CA 1.220 62.556 61.300 0.061 0.000 1.382 253 I CB -0.155 37.724 38.000 -0.201 0.000 1.060 253 I HN 0.315 nan 8.210 nan 0.000 0.418 254 Y N 0.582 120.919 120.300 0.063 0.000 2.343 254 Y HA 0.001 4.322 4.550 -0.381 0.000 0.294 254 Y C 2.525 178.482 175.900 0.095 0.000 1.122 254 Y CA 0.557 58.697 58.100 0.067 0.000 1.173 254 Y CB 0.013 38.467 38.460 -0.010 0.000 1.077 254 Y HN 0.094 nan 8.280 nan 0.000 0.542 255 G N 0.784 109.691 108.800 0.178 0.000 2.432 255 G HA2 -0.252 3.486 3.960 -0.370 0.000 0.219 255 G HA3 -0.252 3.486 3.960 -0.370 0.000 0.219 255 G C 1.468 176.486 174.900 0.197 0.000 1.135 255 G CA 1.111 46.266 45.100 0.092 0.000 0.767 255 G HN 0.417 nan 8.290 nan 0.000 0.550 256 I N 1.552 122.282 120.570 0.268 0.000 2.163 256 I HA -0.079 3.869 4.170 -0.370 0.000 0.240 256 I C 0.051 176.259 176.117 0.152 0.000 1.081 256 I CA 0.994 62.484 61.300 0.316 0.000 1.353 256 I CB -0.683 37.518 38.000 0.336 0.000 1.054 256 I HN 0.124 nan 8.210 nan 0.000 0.407 257 P HA -0.143 nan 4.420 nan 0.000 0.217 257 P C 2.014 179.356 177.300 0.070 0.000 1.150 257 P CA 1.514 64.632 63.100 0.031 0.000 0.832 257 P CB -0.051 31.645 31.700 -0.005 0.000 0.787 258 L N -0.325 120.942 121.223 0.073 0.000 2.012 258 L HA -0.179 3.939 4.340 -0.370 0.000 0.210 258 L C 2.603 179.424 176.870 -0.082 0.000 1.073 258 L CA 1.853 56.699 54.840 0.010 0.000 0.748 258 L CB -1.149 40.849 42.059 -0.102 0.000 0.891 258 L HN 0.006 nan 8.230 nan 0.000 0.431 259 S N -1.422 114.230 115.700 -0.079 0.000 2.383 259 S HA -0.208 4.040 4.470 -0.370 0.000 0.227 259 S C 1.821 176.145 174.600 -0.460 0.000 1.026 259 S CA 0.902 58.946 58.200 -0.259 0.000 0.981 259 S CB -0.425 62.652 63.200 -0.206 0.000 0.818 259 S HN 0.403 nan 8.310 nan 0.000 0.472 260 Y N 2.930 122.970 120.300 -0.434 0.000 2.207 260 Y HA -0.205 4.106 4.550 -0.399 0.000 0.287 260 Y C 2.210 177.807 175.900 -0.505 0.000 1.156 260 Y CA 1.483 59.314 58.100 -0.449 0.000 1.182 260 Y CB -0.269 37.970 38.460 -0.369 0.000 0.979 260 Y HN 0.082 nan 8.280 nan 0.000 0.521 261 R N 0.033 120.232 120.500 -0.502 0.000 2.119 261 R HA -0.196 3.922 4.340 -0.370 0.000 0.246 261 R C 1.830 177.792 176.300 -0.564 0.000 1.146 261 R CA 1.864 57.625 56.100 -0.566 0.000 0.962 261 R CB -0.214 29.927 30.300 -0.266 0.000 0.863 261 R HN 0.238 nan 8.270 nan 0.000 0.442 262 K N -0.643 119.370 120.400 -0.646 0.000 2.356 262 K HA 0.132 4.230 4.320 -0.370 0.000 0.195 262 K C 1.655 177.910 176.600 -0.575 0.000 1.037 262 K CA 0.805 56.675 56.287 -0.695 0.000 1.014 262 K CB 0.418 32.094 32.500 -1.374 0.000 0.815 262 K HN 0.277 nan 8.250 nan 0.000 0.507 263 M N -0.176 119.067 119.600 -0.595 0.000 2.669 263 M HA 0.122 4.380 4.480 -0.370 0.000 0.248 263 M C -0.297 175.758 176.300 -0.410 0.000 1.382 263 M CA 0.028 55.077 55.300 -0.417 0.000 1.158 263 M CB 0.537 32.891 32.600 -0.410 0.000 1.371 263 M HN -0.225 nan 8.290 nan 0.000 0.540 264 K N 2.148 122.118 120.400 -0.718 0.000 3.096 264 K HA -0.171 3.927 4.320 -0.370 0.000 0.266 264 K C -0.748 175.713 176.600 -0.231 0.000 1.043 264 K CA 0.638 56.460 56.287 -0.776 0.000 0.758 264 K CB -2.086 30.120 32.500 -0.490 0.000 1.260 264 K HN 0.423 nan 8.250 nan 0.000 0.481 265 D N -0.024 120.329 120.400 -0.079 0.000 2.347 265 D HA 0.097 4.516 4.640 -0.370 0.000 0.235 265 D C 1.027 177.503 176.300 0.293 0.000 1.149 265 D CA -0.452 53.629 54.000 0.135 0.000 0.850 265 D CB 0.304 41.198 40.800 0.156 0.000 1.061 265 D HN 0.235 nan 8.370 nan 0.000 0.487 266 Y N 3.302 123.722 120.300 0.200 0.000 2.298 266 Y HA -0.253 4.070 4.550 -0.377 0.000 0.287 266 Y C 1.748 177.735 175.900 0.145 0.000 1.164 266 Y CA 1.465 59.674 58.100 0.182 0.000 1.229 266 Y CB 0.371 38.905 38.460 0.124 0.000 0.977 266 Y HN 0.445 nan 8.280 nan 0.000 0.538 267 Q N 0.217 120.093 119.800 0.127 0.000 2.364 267 Q HA -0.201 3.917 4.340 -0.370 0.000 0.207 267 Q C 1.896 177.934 176.000 0.064 0.000 0.970 267 Q CA 1.400 57.254 55.803 0.086 0.000 0.888 267 Q CB -0.278 28.573 28.738 0.189 0.000 0.951 267 Q HN 0.700 nan 8.270 nan 0.000 0.469 268 Q N -0.157 119.691 119.800 0.080 0.000 2.123 268 Q HA -0.017 4.101 4.340 -0.370 0.000 0.199 268 Q C 2.101 178.077 176.000 -0.041 0.000 0.966 268 Q CA 0.676 56.539 55.803 0.100 0.000 0.845 268 Q CB 0.056 28.852 28.738 0.097 0.000 0.907 268 Q HN 0.376 nan 8.270 nan 0.000 0.439 269 I N 0.558 120.952 120.570 -0.292 0.000 2.179 269 I HA -0.284 3.664 4.170 -0.370 0.000 0.242 269 I C 2.138 178.156 176.117 -0.165 0.000 1.088 269 I CA 1.153 62.223 61.300 -0.383 0.000 1.357 269 I CB -0.239 37.348 38.000 -0.688 0.000 1.051 269 I HN 0.217 nan 8.210 nan 0.000 0.409 270 I N 0.199 120.619 120.570 -0.250 0.000 2.208 270 I HA -0.312 3.636 4.170 -0.370 0.000 0.245 270 I C 2.549 178.683 176.117 0.028 0.000 1.097 270 I CA 1.238 62.495 61.300 -0.071 0.000 1.363 270 I CB -0.344 37.630 38.000 -0.044 0.000 1.051 270 I HN 0.241 nan 8.210 nan 0.000 0.413 271 L N 0.623 121.878 121.223 0.053 0.000 2.046 271 L HA -0.230 3.888 4.340 -0.370 0.000 0.208 271 L C 2.338 179.259 176.870 0.085 0.000 1.077 271 L CA 1.709 56.598 54.840 0.082 0.000 0.747 271 L CB -0.759 41.378 42.059 0.131 0.000 0.896 271 L HN 0.221 nan 8.230 nan 0.000 0.432 272 F N 0.347 120.274 119.950 -0.037 0.000 2.095 272 F HA -0.258 4.063 4.527 -0.344 0.000 0.298 272 F C 2.298 178.060 175.800 -0.063 0.000 1.104 272 F CA 2.008 59.968 58.000 -0.066 0.000 1.232 272 F CB -0.269 38.650 39.000 -0.136 0.000 0.987 272 F HN -0.005 nan 8.300 nan 0.000 0.475 273 K N 0.318 120.710 120.400 -0.013 0.000 2.032 273 K HA -0.117 3.981 4.320 -0.370 0.000 0.209 273 K C 2.427 179.003 176.600 -0.041 0.000 1.048 273 K CA 1.398 57.675 56.287 -0.017 0.000 0.927 273 K CB -1.071 31.540 32.500 0.185 0.000 0.712 273 K HN 0.479 nan 8.250 nan 0.000 0.441 274 G N 1.205 110.000 108.800 -0.007 0.000 2.514 274 G HA2 -0.287 3.451 3.960 -0.370 0.000 0.217 274 G HA3 -0.287 3.451 3.960 -0.370 0.000 0.217 274 G C 1.489 176.387 174.900 -0.004 0.000 1.198 274 G CA 1.152 46.261 45.100 0.014 0.000 0.780 274 G HN 0.142 nan 8.290 nan 0.000 0.565 275 M N 0.224 119.778 119.600 -0.076 0.000 2.175 275 M HA -0.046 4.212 4.480 -0.370 0.000 0.264 275 M C 2.798 179.060 176.300 -0.062 0.000 1.063 275 M CA 1.627 56.884 55.300 -0.070 0.000 1.119 275 M CB -0.606 31.942 32.600 -0.087 0.000 1.377 275 M HN 0.175 nan 8.290 nan 0.000 0.415 276 T N 0.636 115.010 114.554 -0.301 0.000 2.737 276 T HA -0.082 4.046 4.350 -0.370 0.000 0.265 276 T C 1.554 176.270 174.700 0.028 0.000 1.038 276 T CA 1.399 63.314 62.100 -0.308 0.000 1.144 276 T CB -0.401 67.932 68.868 -0.891 0.000 0.866 276 T HN 0.309 nan 8.240 nan 0.000 0.434 277 N N 0.609 119.347 118.700 0.063 0.000 2.104 277 N HA -0.085 4.434 4.740 -0.370 0.000 0.190 277 N C 1.480 177.075 175.510 0.142 0.000 1.024 277 N CA 0.984 54.114 53.050 0.133 0.000 0.853 277 N CB -0.660 37.898 38.487 0.119 0.000 1.008 277 N HN 0.482 nan 8.380 nan 0.000 0.424 278 Y N 0.323 120.645 120.300 0.037 0.000 2.128 278 Y HA -0.256 4.071 4.550 -0.371 0.000 0.284 278 Y C 2.275 178.210 175.900 0.059 0.000 1.154 278 Y CA 1.535 59.654 58.100 0.031 0.000 1.149 278 Y CB -0.539 37.929 38.460 0.013 0.000 0.976 278 Y HN 0.031 nan 8.280 nan 0.000 0.505 279 F N 0.099 120.130 119.950 0.135 0.000 2.069 279 F HA -0.271 4.037 4.527 -0.365 0.000 0.298 279 F C 2.007 177.811 175.800 0.006 0.000 1.113 279 F CA 1.903 59.932 58.000 0.049 0.000 1.214 279 F CB -0.559 38.448 39.000 0.011 0.000 0.978 279 F HN 0.007 nan 8.300 nan 0.000 0.474 280 L N 0.100 121.455 121.223 0.220 0.000 2.046 280 L HA -0.267 3.851 4.340 -0.370 0.000 0.208 280 L C 1.970 178.917 176.870 0.129 0.000 1.077 280 L CA 1.266 56.222 54.840 0.193 0.000 0.747 280 L CB -0.875 41.288 42.059 0.175 0.000 0.896 280 L HN 0.166 nan 8.230 nan 0.000 0.432 281 N N 0.389 119.102 118.700 0.022 0.000 2.453 281 N HA -0.104 4.414 4.740 -0.370 0.000 0.183 281 N C 1.322 176.739 175.510 -0.155 0.000 1.041 281 N CA 0.934 53.950 53.050 -0.057 0.000 0.900 281 N CB -0.059 38.367 38.487 -0.103 0.000 0.961 281 N HN 0.324 nan 8.380 nan 0.000 0.443 282 R N -0.266 120.095 120.500 -0.231 0.000 2.546 282 R HA 0.314 4.432 4.340 -0.370 0.000 0.320 282 R C -0.161 175.994 176.300 -0.242 0.000 1.021 282 R CA -0.205 55.729 56.100 -0.276 0.000 1.088 282 R CB 0.443 30.517 30.300 -0.378 0.000 1.278 282 R HN 0.042 nan 8.270 nan 0.000 0.557 283 L N 2.576 123.690 121.223 -0.181 0.000 2.395 283 L HA 0.299 4.417 4.340 -0.370 0.000 0.269 283 L C -1.719 175.132 176.870 -0.033 0.000 1.133 283 L CA -1.856 52.916 54.840 -0.114 0.000 0.812 283 L CB 0.476 42.525 42.059 -0.017 0.000 1.125 283 L HN -0.067 nan 8.230 nan 0.000 0.452 284 P HA 0.137 nan 4.420 nan 0.000 0.312 284 P C 0.220 177.544 177.300 0.041 0.000 1.308 284 P CA -0.410 62.734 63.100 0.073 0.000 0.743 284 P CB 0.715 32.567 31.700 0.254 0.000 1.364 285 E N -0.021 120.205 120.200 0.043 0.000 2.065 285 E HA -0.249 3.880 4.350 -0.370 0.000 0.201 285 E C 1.199 177.816 176.600 0.030 0.000 1.016 285 E CA 2.092 58.502 56.400 0.018 0.000 0.818 285 E CB -0.437 29.277 29.700 0.023 0.000 0.749 285 E HN 0.595 nan 8.360 nan 0.000 0.453 286 D N -0.076 120.362 120.400 0.063 0.000 2.336 286 D HA -0.048 4.371 4.640 -0.370 0.000 0.229 286 D C -0.108 176.256 176.300 0.107 0.000 1.061 286 D CA 0.192 54.245 54.000 0.089 0.000 0.875 286 D CB 0.008 40.881 40.800 0.123 0.000 0.904 286 D HN -0.036 nan 8.370 nan 0.000 0.525 287 K N -1.426 119.028 120.400 0.089 0.000 3.160 287 K HA -0.115 3.983 4.320 -0.370 0.000 0.280 287 K C -0.871 175.777 176.600 0.080 0.000 1.154 287 K CA 0.728 57.090 56.287 0.126 0.000 0.822 287 K CB -1.999 30.642 32.500 0.233 0.000 1.239 287 K HN 0.211 nan 8.250 nan 0.000 0.489 288 V N 1.615 121.529 119.914 0.000 0.000 2.378 288 V HA 0.289 4.188 4.120 -0.370 0.000 0.288 288 V C 0.415 176.413 176.094 -0.160 0.000 1.016 288 V CA -0.494 61.729 62.300 -0.129 0.000 0.840 288 V CB 1.718 33.317 31.823 -0.373 0.000 0.994 288 V HN 0.367 nan 8.190 nan 0.000 0.431 289 S N 4.984 120.601 115.700 -0.138 0.000 2.552 289 S HA 0.260 4.508 4.470 -0.370 0.000 0.289 289 S C -0.292 174.259 174.600 -0.082 0.000 1.304 289 S CA -0.189 57.923 58.200 -0.147 0.000 1.063 289 S CB -0.072 63.010 63.200 -0.197 0.000 0.848 289 S HN 0.465 nan 8.310 nan 0.000 0.499 290 Y N 2.228 122.479 120.300 -0.080 0.000 2.385 290 Y HA 0.042 4.370 4.550 -0.370 0.000 0.346 290 Y C 1.747 177.676 175.900 0.048 0.000 1.270 290 Y CA 0.058 58.168 58.100 0.017 0.000 1.472 290 Y CB 0.348 38.820 38.460 0.020 0.000 1.354 290 Y HN 0.919 nan 8.280 nan 0.000 0.611 291 W N 0.427 121.863 121.300 0.226 0.000 2.392 291 W HA -0.091 4.347 4.660 -0.370 0.000 0.279 291 W C -0.510 176.170 176.519 0.268 0.000 1.225 291 W CA 1.068 58.542 57.345 0.215 0.000 1.233 291 W CB -0.061 29.544 29.460 0.242 0.000 1.122 291 W HN 0.409 nan 8.180 nan 0.000 0.561 292 D N 0.787 120.779 120.400 -0.679 0.000 2.646 292 D HA 0.209 4.627 4.640 -0.370 0.000 0.245 292 D C 0.855 176.921 176.300 -0.391 0.000 1.099 292 D CA -0.502 53.118 54.000 -0.633 0.000 0.849 292 D CB 2.165 42.232 40.800 -1.223 0.000 1.448 292 D HN -0.107 nan 8.370 nan 0.000 0.489 293 L N 3.723 124.789 121.223 -0.262 0.000 2.551 293 L HA -0.026 4.092 4.340 -0.370 0.000 0.228 293 L C 2.176 178.845 176.870 -0.334 0.000 1.153 293 L CA 0.433 55.132 54.840 -0.235 0.000 0.851 293 L CB -0.330 41.652 42.059 -0.127 0.000 0.959 293 L HN 0.538 nan 8.230 nan 0.000 0.451 294 I N -4.194 116.066 120.570 -0.517 0.000 3.001 294 I HA -0.035 3.913 4.170 -0.370 0.000 0.268 294 I C 0.202 175.876 176.117 -0.739 0.000 1.267 294 I CA 0.484 61.400 61.300 -0.641 0.000 1.472 294 I CB -0.149 37.387 38.000 -0.773 0.000 1.089 294 I HN -0.182 nan 8.210 nan 0.000 0.468 295 F N 0.846 120.536 119.950 -0.433 0.000 2.422 295 F HA 0.663 4.968 4.527 -0.370 0.000 0.333 295 F C 0.577 175.959 175.800 -0.696 0.000 1.095 295 F CA -0.758 56.917 58.000 -0.542 0.000 1.038 295 F CB 1.535 40.200 39.000 -0.558 0.000 1.156 295 F HN -0.170 nan 8.300 nan 0.000 0.483 296 T N -0.385 113.816 114.554 -0.588 0.000 2.591 296 T HA 0.266 4.394 4.350 -0.370 0.000 0.274 296 T C -1.200 173.090 174.700 -0.684 0.000 0.945 296 T CA -0.800 60.907 62.100 -0.656 0.000 1.087 296 T CB 0.755 69.467 68.868 -0.260 0.000 1.416 296 T HN 0.426 nan 8.240 nan 0.000 0.514 297 D N 0.514 120.796 120.400 -0.197 0.000 2.533 297 D HA 0.349 4.767 4.640 -0.370 0.000 0.236 297 D C 1.189 177.449 176.300 -0.067 0.000 1.137 297 D CA 2.025 56.019 54.000 -0.009 0.000 0.867 297 D CB 0.688 41.513 40.800 0.041 0.000 1.170 297 D HN 0.998 nan 8.370 nan 0.000 0.474 298 G N 1.675 110.466 108.800 -0.015 0.000 2.213 298 G HA2 -0.364 3.374 3.960 -0.370 0.000 0.226 298 G HA3 -0.364 3.374 3.960 -0.370 0.000 0.226 298 G C 1.232 176.104 174.900 -0.046 0.000 0.992 298 G CA 0.656 45.741 45.100 -0.025 0.000 0.632 298 G HN 0.561 nan 8.290 nan 0.000 0.511 299 S N 0.190 115.824 115.700 -0.110 0.000 2.428 299 S HA 0.330 4.579 4.470 -0.370 0.000 0.230 299 S C 2.524 177.070 174.600 -0.091 0.000 1.014 299 S CA 1.737 59.856 58.200 -0.135 0.000 0.957 299 S CB -0.274 62.764 63.200 -0.271 0.000 0.784 299 S HN 2.435 nan 8.310 nan 0.000 0.499 300 G N 0.464 109.266 108.800 0.004 0.000 2.162 300 G HA2 -0.230 3.508 3.960 -0.370 0.000 0.260 300 G HA3 -0.230 3.508 3.960 -0.370 0.000 0.260 300 G C -0.040 174.897 174.900 0.063 0.000 0.976 300 G CA 0.299 45.425 45.100 0.044 0.000 0.655 300 G HN 0.548 nan 8.290 nan 0.000 0.533 301 Q N 0.632 120.469 119.800 0.061 0.000 2.306 301 Q HA 0.424 4.542 4.340 -0.370 0.000 0.241 301 Q C -1.935 174.258 176.000 0.322 0.000 0.948 301 Q CA -1.513 54.359 55.803 0.116 0.000 0.886 301 Q CB 1.264 29.861 28.738 -0.235 0.000 1.227 301 Q HN 0.345 nan 8.270 nan 0.000 0.457 302 P HA 0.169 nan 4.420 nan 0.000 0.274 302 P C -0.323 177.105 177.300 0.214 0.000 1.237 302 P CA -0.353 62.869 63.100 0.202 0.000 0.793 302 P CB 0.853 32.652 31.700 0.166 0.000 0.977 303 R N 1.122 121.615 120.500 -0.011 0.000 2.583 303 R HA 0.341 4.459 4.340 -0.370 0.000 0.268 303 R C -0.060 176.297 176.300 0.095 0.000 1.101 303 R CA -0.238 55.799 56.100 -0.105 0.000 1.180 303 R CB -0.352 29.784 30.300 -0.273 0.000 1.128 303 R HN 0.458 nan 8.270 nan 0.000 0.568 304 D N 0.006 120.452 120.400 0.076 0.000 2.404 304 D HA 0.100 4.518 4.640 -0.370 0.000 0.267 304 D C 0.684 176.966 176.300 -0.029 0.000 1.194 304 D CA -0.291 53.769 54.000 0.101 0.000 0.910 304 D CB 0.752 41.691 40.800 0.232 0.000 1.090 304 D HN 0.521 nan 8.370 nan 0.000 0.511 305 T N -0.391 114.092 114.554 -0.119 0.000 2.803 305 T HA -0.240 3.888 4.350 -0.370 0.000 0.269 305 T C 1.973 176.607 174.700 -0.109 0.000 1.052 305 T CA 1.567 63.543 62.100 -0.206 0.000 1.136 305 T CB -0.350 68.361 68.868 -0.262 0.000 0.864 305 T HN 0.288 nan 8.240 nan 0.000 0.467 306 S N 2.650 118.310 115.700 -0.067 0.000 2.383 306 S HA -0.029 4.219 4.470 -0.370 0.000 0.229 306 S C 2.452 177.033 174.600 -0.032 0.000 1.030 306 S CA 1.055 59.246 58.200 -0.014 0.000 1.002 306 S CB -0.992 62.216 63.200 0.014 0.000 0.829 306 S HN 0.766 nan 8.310 nan 0.000 0.467 307 A N 1.519 124.299 122.820 -0.068 0.000 1.902 307 A HA -0.025 4.073 4.320 -0.370 0.000 0.217 307 A C 2.474 180.002 177.584 -0.092 0.000 1.181 307 A CA 2.133 54.077 52.037 -0.156 0.000 0.623 307 A CB -1.667 17.297 19.000 -0.061 0.000 0.818 307 A HN 0.600 nan 8.150 nan 0.000 0.443 308 T N 0.186 114.760 114.554 0.034 0.000 2.777 308 T HA 0.038 4.166 4.350 -0.370 0.000 0.266 308 T C 2.223 176.901 174.700 -0.038 0.000 1.040 308 T CA 1.408 63.555 62.100 0.078 0.000 1.141 308 T CB -0.420 68.482 68.868 0.057 0.000 0.868 308 T HN 0.590 nan 8.240 nan 0.000 0.444 309 A N 1.438 124.236 122.820 -0.037 0.000 1.908 309 A HA -0.142 3.956 4.320 -0.370 0.000 0.218 309 A C 2.544 180.084 177.584 -0.073 0.000 1.181 309 A CA 2.117 54.156 52.037 0.003 0.000 0.627 309 A CB -1.250 17.815 19.000 0.109 0.000 0.818 309 A HN 0.476 nan 8.150 nan 0.000 0.445 310 T N 0.235 114.682 114.554 -0.178 0.000 2.777 310 T HA 0.021 4.149 4.350 -0.370 0.000 0.266 310 T C 2.211 176.682 174.700 -0.382 0.000 1.040 310 T CA 1.471 63.337 62.100 -0.391 0.000 1.141 310 T CB -0.425 68.097 68.868 -0.576 0.000 0.868 310 T HN 0.596 nan 8.240 nan 0.000 0.444 311 A N 1.038 123.628 122.820 -0.384 0.000 1.933 311 A HA -0.034 4.064 4.320 -0.370 0.000 0.218 311 A C 2.578 180.020 177.584 -0.237 0.000 1.175 311 A CA 1.201 52.980 52.037 -0.430 0.000 0.628 311 A CB -1.020 17.499 19.000 -0.801 0.000 0.814 311 A HN 0.346 nan 8.150 nan 0.000 0.444 312 V N -0.658 119.162 119.914 -0.157 0.000 2.287 312 V HA -0.355 3.543 4.120 -0.370 0.000 0.248 312 V C 2.682 178.742 176.094 -0.057 0.000 1.053 312 V CA 2.160 64.430 62.300 -0.051 0.000 1.027 312 V CB -1.141 30.649 31.823 -0.054 0.000 0.646 312 V HN 0.725 nan 8.190 nan 0.000 0.447 313 C N 0.602 119.766 119.300 -0.228 0.000 2.413 313 C HA -0.095 4.143 4.460 -0.370 0.000 0.276 313 C C 2.931 177.635 174.990 -0.477 0.000 1.236 313 C CA 0.873 59.651 59.018 -0.399 0.000 1.735 313 C CB -1.740 25.572 27.740 -0.714 0.000 2.031 313 C HN 0.695 nan 8.230 nan 0.000 0.474 314 G N 0.422 108.914 108.800 -0.513 0.000 2.421 314 G HA2 -0.159 3.579 3.960 -0.370 0.000 0.216 314 G HA3 -0.159 3.579 3.960 -0.370 0.000 0.216 314 G C 1.471 176.430 174.900 0.100 0.000 1.171 314 G CA 0.846 45.908 45.100 -0.062 0.000 0.775 314 G HN 0.537 nan 8.290 nan 0.000 0.543 315 I N 0.001 120.632 120.570 0.103 0.000 2.127 315 I HA -0.213 3.735 4.170 -0.370 0.000 0.241 315 I C 2.507 178.654 176.117 0.050 0.000 1.075 315 I CA 1.691 63.075 61.300 0.140 0.000 1.334 315 I CB -0.444 37.636 38.000 0.133 0.000 1.040 315 I HN 0.256 nan 8.210 nan 0.000 0.405 316 H N 0.750 119.821 119.070 0.002 0.000 2.353 316 H HA -0.264 4.084 4.556 -0.346 0.000 0.298 316 H C 2.112 177.427 175.328 -0.022 0.000 1.103 316 H CA 2.284 58.322 56.048 -0.016 0.000 1.293 316 H CB 0.069 29.852 29.762 0.034 0.000 1.372 316 H HN 0.238 nan 8.280 nan 0.000 0.501 317 E N 0.032 120.308 120.200 0.127 0.000 2.031 317 E HA -0.191 3.937 4.350 -0.370 0.000 0.193 317 E C 2.319 178.926 176.600 0.012 0.000 0.994 317 E CA 1.510 58.001 56.400 0.151 0.000 0.800 317 E CB -0.390 29.526 29.700 0.360 0.000 0.752 317 E HN 0.520 nan 8.360 nan 0.000 0.447 318 M N -0.215 119.297 119.600 -0.147 0.000 2.149 318 M HA -0.063 4.195 4.480 -0.370 0.000 0.261 318 M C 1.791 177.916 176.300 -0.292 0.000 1.064 318 M CA 1.347 56.416 55.300 -0.385 0.000 1.102 318 M CB -0.184 31.668 32.600 -1.247 0.000 1.369 318 M HN 0.226 nan 8.290 nan 0.000 0.408 319 L N -0.555 120.507 121.223 -0.269 0.000 2.265 319 L HA -0.233 3.885 4.340 -0.370 0.000 0.215 319 L C 2.096 178.810 176.870 -0.260 0.000 1.117 319 L CA 1.126 55.839 54.840 -0.212 0.000 0.782 319 L CB -0.692 41.258 42.059 -0.181 0.000 0.914 319 L HN 0.305 nan 8.230 nan 0.000 0.441 320 K N -0.769 119.395 120.400 -0.393 0.000 2.209 320 K HA -0.169 3.930 4.320 -0.370 0.000 0.204 320 K C 1.390 177.614 176.600 -0.626 0.000 1.048 320 K CA 1.497 57.429 56.287 -0.591 0.000 0.940 320 K CB -0.027 31.941 32.500 -0.887 0.000 0.729 320 K HN 0.362 nan 8.250 nan 0.000 0.451 321 Y N -0.703 119.549 120.300 -0.081 0.000 2.526 321 Y HA 0.163 4.707 4.550 -0.010 0.000 0.265 321 Y C 0.405 176.270 175.900 -0.059 0.000 1.092 321 Y CA -0.991 57.093 58.100 -0.027 0.000 1.277 321 Y CB 0.343 38.828 38.460 0.041 0.000 1.228 321 Y HN -0.109 nan 8.280 nan 0.000 0.507 322 L N 4.347 125.571 121.223 0.002 0.000 2.559 322 L HA 0.169 4.287 4.340 -0.370 0.000 0.274 322 L C -2.532 174.372 176.870 0.056 0.000 1.205 322 L CA -1.934 52.907 54.840 0.001 0.000 0.907 322 L CB 0.101 42.143 42.059 -0.028 0.000 1.153 322 L HN -0.146 nan 8.230 nan 0.000 0.490 323 P HA 0.005 nan 4.420 nan 0.000 0.266 323 P C 0.228 177.571 177.300 0.071 0.000 1.195 323 P CA -0.066 63.085 63.100 0.085 0.000 0.768 323 P CB 0.486 32.246 31.700 0.100 0.000 0.838 324 E N 1.824 122.054 120.200 0.051 0.000 2.219 324 E HA -0.133 3.996 4.350 -0.370 0.000 0.198 324 E C 1.554 178.184 176.600 0.051 0.000 0.998 324 E CA 1.373 57.800 56.400 0.044 0.000 0.818 324 E CB -0.433 29.284 29.700 0.029 0.000 0.741 324 E HN 0.390 nan 8.360 nan 0.000 0.477 325 V N -0.762 119.184 119.914 0.053 0.000 3.461 325 V HA 0.026 3.925 4.120 -0.370 0.000 0.267 325 V C 0.918 177.053 176.094 0.067 0.000 1.186 325 V CA 0.221 62.551 62.300 0.051 0.000 1.154 325 V CB -0.288 31.559 31.823 0.041 0.000 0.802 325 V HN -0.089 nan 8.190 nan 0.000 0.474 326 D N 2.879 123.334 120.400 0.092 0.000 2.434 326 D HA 0.088 4.506 4.640 -0.370 0.000 0.252 326 D C -1.094 175.257 176.300 0.086 0.000 1.185 326 D CA -1.235 52.834 54.000 0.116 0.000 0.886 326 D CB 1.932 42.831 40.800 0.166 0.000 1.148 326 D HN 0.251 nan 8.370 nan 0.000 0.483 327 P HA -0.083 nan 4.420 nan 0.000 0.225 327 P C 0.271 177.572 177.300 0.002 0.000 1.148 327 P CA 0.762 63.881 63.100 0.033 0.000 0.779 327 P CB 0.517 32.234 31.700 0.028 0.000 0.780 328 D N -0.849 119.545 120.400 -0.010 0.000 2.369 328 D HA 0.020 4.438 4.640 -0.370 0.000 0.211 328 D C 1.809 178.026 176.300 -0.140 0.000 1.077 328 D CA 0.123 54.023 54.000 -0.166 0.000 0.842 328 D CB 0.036 40.632 40.800 -0.340 0.000 0.947 328 D HN 0.210 nan 8.370 nan 0.000 0.509 329 K N 1.371 121.826 120.400 0.092 0.000 2.032 329 K HA -0.215 3.883 4.320 -0.370 0.000 0.209 329 K C 1.836 178.536 176.600 0.166 0.000 1.048 329 K CA 1.345 57.758 56.287 0.210 0.000 0.927 329 K CB 0.173 32.766 32.500 0.154 0.000 0.712 329 K HN -0.003 nan 8.250 nan 0.000 0.441 330 E N -0.496 119.770 120.200 0.111 0.000 2.077 330 E HA -0.158 3.970 4.350 -0.370 0.000 0.193 330 E C 1.588 178.311 176.600 0.206 0.000 0.989 330 E CA 1.839 58.339 56.400 0.166 0.000 0.800 330 E CB 0.029 29.799 29.700 0.117 0.000 0.746 330 E HN 0.334 nan 8.360 nan 0.000 0.452 331 T N -0.121 114.465 114.554 0.054 0.000 2.684 331 T HA -0.192 3.936 4.350 -0.370 0.000 0.267 331 T C 1.429 176.145 174.700 0.028 0.000 1.036 331 T CA 1.635 63.746 62.100 0.018 0.000 1.148 331 T CB -0.560 68.233 68.868 -0.124 0.000 0.863 331 T HN 0.349 nan 8.240 nan 0.000 0.436 332 Y N 1.370 121.722 120.300 0.086 0.000 2.165 332 Y HA -0.159 4.171 4.550 -0.368 0.000 0.286 332 Y C 2.732 178.688 175.900 0.093 0.000 1.155 332 Y CA 1.125 59.261 58.100 0.060 0.000 1.164 332 Y CB -0.144 38.388 38.460 0.120 0.000 0.978 332 Y HN 0.094 nan 8.280 nan 0.000 0.513 333 K N -0.069 120.498 120.400 0.279 0.000 2.009 333 K HA -0.252 3.846 4.320 -0.370 0.000 0.210 333 K C 1.773 178.494 176.600 0.201 0.000 1.049 333 K CA 1.992 58.394 56.287 0.193 0.000 0.929 333 K CB -0.525 32.033 32.500 0.096 0.000 0.714 333 K HN 0.286 nan 8.250 nan 0.000 0.440 334 Y N 0.434 120.828 120.300 0.157 0.000 2.242 334 Y HA -0.129 4.201 4.550 -0.367 0.000 0.291 334 Y C 2.368 178.409 175.900 0.236 0.000 1.137 334 Y CA 1.219 59.427 58.100 0.181 0.000 1.181 334 Y CB -0.402 38.146 38.460 0.147 0.000 0.989 334 Y HN 0.237 nan 8.280 nan 0.000 0.527 335 A N 0.741 123.676 122.820 0.192 0.000 1.883 335 A HA -0.266 3.833 4.320 -0.370 0.000 0.217 335 A C 2.308 179.940 177.584 0.080 0.000 1.186 335 A CA 2.238 54.176 52.037 -0.165 0.000 0.624 335 A CB -0.963 17.612 19.000 -0.709 0.000 0.822 335 A HN 0.608 nan 8.150 nan 0.000 0.444 336 M N -2.236 117.470 119.600 0.176 0.000 2.175 336 M HA -0.111 4.147 4.480 -0.370 0.000 0.264 336 M C 1.960 178.419 176.300 0.265 0.000 1.063 336 M CA 2.258 57.692 55.300 0.222 0.000 1.119 336 M CB -0.902 31.867 32.600 0.280 0.000 1.377 336 M HN 0.365 nan 8.290 nan 0.000 0.415 337 H N 1.085 120.326 119.070 0.284 0.000 2.353 337 H HA -0.073 4.259 4.556 -0.374 0.000 0.300 337 H C 2.110 177.539 175.328 0.168 0.000 1.090 337 H CA 2.642 58.843 56.048 0.255 0.000 1.327 337 H CB -0.494 29.364 29.762 0.161 0.000 1.383 337 H HN 0.464 nan 8.280 nan 0.000 0.508 338 T N 0.287 115.047 114.554 0.343 0.000 2.708 338 T HA -0.202 3.927 4.350 -0.370 0.000 0.266 338 T C 2.121 176.957 174.700 0.226 0.000 1.037 338 T CA 1.600 63.886 62.100 0.310 0.000 1.146 338 T CB -0.235 68.912 68.868 0.465 0.000 0.865 338 T HN 0.268 nan 8.240 nan 0.000 0.435 339 M N 0.118 119.840 119.600 0.204 0.000 2.086 339 M HA -0.027 4.231 4.480 -0.370 0.000 0.261 339 M C 2.330 178.671 176.300 0.068 0.000 1.067 339 M CA 1.303 56.688 55.300 0.142 0.000 1.116 339 M CB -0.471 32.210 32.600 0.135 0.000 1.348 339 M HN 0.151 nan 8.290 nan 0.000 0.407 340 L N 0.497 121.716 121.223 -0.007 0.000 2.046 340 L HA -0.179 3.939 4.340 -0.370 0.000 0.208 340 L C 2.519 179.368 176.870 -0.035 0.000 1.077 340 L CA 1.860 56.631 54.840 -0.115 0.000 0.747 340 L CB -0.745 41.034 42.059 -0.467 0.000 0.896 340 L HN 0.212 nan 8.230 nan 0.000 0.432 341 R N -1.322 119.184 120.500 0.010 0.000 2.091 341 R HA -0.192 3.927 4.340 -0.370 0.000 0.238 341 R C 2.456 178.808 176.300 0.087 0.000 1.136 341 R CA 1.788 57.923 56.100 0.058 0.000 0.959 341 R CB -0.496 29.867 30.300 0.106 0.000 0.856 341 R HN 0.443 nan 8.270 nan 0.000 0.437 342 S N 0.251 116.019 115.700 0.114 0.000 2.368 342 S HA -0.064 4.184 4.470 -0.370 0.000 0.225 342 S C 1.949 176.679 174.600 0.217 0.000 1.030 342 S CA 1.136 59.429 58.200 0.155 0.000 0.999 342 S CB -0.168 63.134 63.200 0.171 0.000 0.844 342 S HN 0.346 nan 8.310 nan 0.000 0.459 343 L N 0.874 122.193 121.223 0.159 0.000 2.012 343 L HA -0.133 3.985 4.340 -0.370 0.000 0.210 343 L C 2.343 179.275 176.870 0.104 0.000 1.073 343 L CA 1.416 56.335 54.840 0.132 0.000 0.748 343 L CB -0.639 41.452 42.059 0.053 0.000 0.891 343 L HN 0.354 nan 8.230 nan 0.000 0.431 344 I N -0.263 120.397 120.570 0.149 0.000 2.127 344 I HA -0.305 3.643 4.170 -0.370 0.000 0.241 344 I C 2.476 178.631 176.117 0.063 0.000 1.075 344 I CA 1.619 63.003 61.300 0.141 0.000 1.334 344 I CB -0.321 37.738 38.000 0.099 0.000 1.040 344 I HN 0.291 nan 8.210 nan 0.000 0.405 345 E N -0.215 120.016 120.200 0.053 0.000 2.158 345 E HA -0.161 3.967 4.350 -0.370 0.000 0.191 345 E C 1.970 178.549 176.600 -0.035 0.000 0.982 345 E CA 0.751 57.160 56.400 0.015 0.000 0.823 345 E CB 0.141 29.856 29.700 0.024 0.000 0.766 345 E HN 0.454 nan 8.360 nan 0.000 0.468 346 Q N -1.409 118.359 119.800 -0.052 0.000 2.322 346 Q HA 0.090 4.208 4.340 -0.370 0.000 0.250 346 Q C 0.647 176.373 176.000 -0.457 0.000 0.853 346 Q CA 0.530 56.173 55.803 -0.266 0.000 0.951 346 Q CB 0.699 29.220 28.738 -0.362 0.000 1.114 346 Q HN 0.368 nan 8.270 nan 0.000 0.523 347 Y N 0.227 120.491 120.300 -0.060 0.000 2.432 347 Y HA 0.159 4.488 4.550 -0.369 0.000 0.252 347 Y C 0.989 176.782 175.900 -0.178 0.000 1.097 347 Y CA -0.329 57.729 58.100 -0.071 0.000 1.250 347 Y CB 0.756 39.163 38.460 -0.087 0.000 1.245 347 Y HN -0.109 nan 8.280 nan 0.000 0.522 348 S N 0.606 116.247 115.700 -0.098 0.000 2.576 348 S HA 0.079 4.327 4.470 -0.370 0.000 0.276 348 S C -0.096 174.442 174.600 -0.103 0.000 1.339 348 S CA -0.860 57.228 58.200 -0.186 0.000 1.039 348 S CB 0.892 64.031 63.200 -0.102 0.000 0.902 348 S HN 0.342 nan 8.310 nan 0.000 0.516 349 N N 1.679 120.320 118.700 -0.098 0.000 2.483 349 N HA 0.132 4.650 4.740 -0.370 0.000 0.264 349 N C 0.308 175.791 175.510 -0.044 0.000 1.197 349 N CA 0.036 53.042 53.050 -0.073 0.000 0.927 349 N CB 0.203 38.655 38.487 -0.059 0.000 1.065 349 N HN 0.644 nan 8.380 nan 0.000 0.461 350 N N 1.487 120.157 118.700 -0.050 0.000 2.227 350 N HA 0.033 4.551 4.740 -0.370 0.000 0.196 350 N C -0.883 174.604 175.510 -0.037 0.000 1.142 350 N CA 0.198 53.225 53.050 -0.038 0.000 0.887 350 N CB 0.372 38.835 38.487 -0.040 0.000 1.022 350 N HN 0.619 nan 8.380 nan 0.000 0.500 351 E N 1.292 121.464 120.200 -0.047 0.000 2.044 351 E HA 0.197 4.326 4.350 -0.370 0.000 0.282 351 E C -0.022 176.551 176.600 -0.045 0.000 1.031 351 E CA -0.186 56.186 56.400 -0.048 0.000 0.824 351 E CB 1.148 30.813 29.700 -0.059 0.000 1.076 351 E HN 0.168 nan 8.360 nan 0.000 0.395 352 L N 5.238 126.440 121.223 -0.035 0.000 2.423 352 L HA 0.313 4.431 4.340 -0.370 0.000 0.249 352 L C 0.124 176.967 176.870 -0.044 0.000 1.276 352 L CA 0.052 54.875 54.840 -0.028 0.000 1.199 352 L CB -0.518 41.532 42.059 -0.014 0.000 1.407 352 L HN 0.294 nan 8.230 nan 0.000 0.410 353 I N 0.675 121.203 120.570 -0.069 0.000 2.693 353 I HA 0.497 4.446 4.170 -0.370 0.000 0.303 353 I C 0.656 176.673 176.117 -0.166 0.000 1.025 353 I CA -0.830 60.407 61.300 -0.104 0.000 1.086 353 I CB 1.907 39.842 38.000 -0.108 0.000 1.268 353 I HN 0.308 nan 8.210 nan 0.000 0.440 354 A N 3.438 126.120 122.820 -0.230 0.000 2.548 354 A HA 0.428 4.526 4.320 -0.370 0.000 0.247 354 A C 1.186 178.333 177.584 -0.728 0.000 1.067 354 A CA 0.843 52.618 52.037 -0.437 0.000 0.757 354 A CB -0.650 18.106 19.000 -0.407 0.000 0.996 354 A HN 1.332 nan 8.150 nan 0.000 0.504 355 G N 1.955 110.252 108.800 -0.838 0.000 2.195 355 G HA2 -0.209 3.529 3.960 -0.370 0.000 0.246 355 G HA3 -0.209 3.529 3.960 -0.370 0.000 0.246 355 G C 0.495 175.336 174.900 -0.098 0.000 0.984 355 G CA 0.200 44.915 45.100 -0.641 0.000 0.633 355 G HN 0.822 nan 8.290 nan 0.000 0.525 356 R N 1.305 121.736 120.500 -0.114 0.000 2.643 356 R HA 0.365 4.484 4.340 -0.370 0.000 0.270 356 R C -2.011 174.337 176.300 0.080 0.000 1.061 356 R CA -1.015 55.048 56.100 -0.062 0.000 1.107 356 R CB 0.406 30.661 30.300 -0.075 0.000 0.999 356 R HN 0.323 nan 8.270 nan 0.000 0.460 357 P HA 0.187 nan 4.420 nan 0.000 0.281 357 P C 0.553 177.901 177.300 0.080 0.000 1.281 357 P CA -0.453 62.724 63.100 0.129 0.000 0.811 357 P CB 0.761 32.387 31.700 -0.124 0.000 1.154 358 L N -1.201 120.091 121.223 0.115 0.000 2.240 358 L HA 0.093 4.211 4.340 -0.370 0.000 0.211 358 L C 1.053 177.869 176.870 -0.090 0.000 1.106 358 L CA 1.083 55.970 54.840 0.079 0.000 0.793 358 L CB -0.320 41.856 42.059 0.195 0.000 0.927 358 L HN 0.264 nan 8.230 nan 0.000 0.446 359 L N -0.042 121.088 121.223 -0.154 0.000 2.436 359 L HA 0.502 4.621 4.340 -0.370 0.000 0.268 359 L C -0.670 176.068 176.870 -0.220 0.000 0.974 359 L CA -0.270 54.400 54.840 -0.284 0.000 0.826 359 L CB 1.803 43.634 42.059 -0.380 0.000 1.291 359 L HN -0.157 nan 8.230 nan 0.000 0.406 360 L N 3.836 124.942 121.223 -0.195 0.000 2.400 360 L HA 0.560 4.678 4.340 -0.370 0.000 0.264 360 L C -0.066 176.712 176.870 -0.154 0.000 1.061 360 L CA -1.041 53.623 54.840 -0.292 0.000 0.799 360 L CB 0.549 42.322 42.059 -0.476 0.000 1.240 360 L HN 0.661 nan 8.230 nan 0.000 0.461 361 H N -1.132 117.915 119.070 -0.037 0.000 2.819 361 H HA -0.122 4.212 4.556 -0.370 0.000 0.323 361 H C 0.108 175.404 175.328 -0.053 0.000 1.243 361 H CA 0.551 56.596 56.048 -0.005 0.000 1.163 361 H CB -1.662 28.171 29.762 0.119 0.000 1.493 361 H HN 0.827 nan 8.280 nan 0.000 0.434 362 G N -0.626 108.164 108.800 -0.016 0.000 2.521 362 G HA2 0.583 4.321 3.960 -0.370 0.000 0.323 362 G HA3 0.583 4.321 3.960 -0.370 0.000 0.323 362 G C -0.340 174.615 174.900 0.091 0.000 1.211 362 G CA -0.425 44.676 45.100 0.002 0.000 0.979 362 G HN 0.170 nan 8.290 nan 0.000 0.490 363 V N 0.795 120.839 119.914 0.216 0.000 2.482 363 V HA 0.195 4.094 4.120 -0.370 0.000 0.295 363 V C 0.133 176.537 176.094 0.518 0.000 1.026 363 V CA -0.690 61.784 62.300 0.290 0.000 0.856 363 V CB 1.112 33.106 31.823 0.284 0.000 1.001 363 V HN 0.772 nan 8.190 nan 0.000 0.424 364 Y N 3.896 124.404 120.300 0.347 0.000 2.174 364 Y HA 0.209 4.537 4.550 -0.369 0.000 0.273 364 Y C 1.460 177.611 175.900 0.417 0.000 1.087 364 Y CA 1.242 59.672 58.100 0.551 0.000 1.078 364 Y CB 0.172 38.930 38.460 0.496 0.000 1.010 364 Y HN 0.554 nan 8.280 nan 0.000 0.478 365 S N 0.099 115.859 115.700 0.100 0.000 2.664 365 S HA 0.151 4.399 4.470 -0.370 0.000 0.262 365 S C 0.037 174.597 174.600 -0.067 0.000 1.229 365 S CA -0.708 57.440 58.200 -0.086 0.000 1.151 365 S CB -0.512 62.457 63.200 -0.385 0.000 1.054 365 S HN 0.479 nan 8.310 nan 0.000 0.483 366 W N 4.360 125.480 121.300 -0.299 0.000 2.338 366 W HA -0.130 4.308 4.660 -0.370 0.000 0.304 366 W C 1.599 177.895 176.519 -0.372 0.000 1.212 366 W CA 1.953 58.972 57.345 -0.545 0.000 1.264 366 W CB -0.268 28.421 29.460 -1.284 0.000 1.142 366 W HN 0.937 nan 8.180 nan 0.000 0.512 367 H N -1.593 117.500 119.070 0.039 0.000 2.423 367 H HA -0.065 4.269 4.556 -0.370 0.000 0.297 367 H C 2.303 177.534 175.328 -0.162 0.000 1.075 367 H CA 1.874 57.902 56.048 -0.033 0.000 1.342 367 H CB -0.137 29.669 29.762 0.074 0.000 1.395 367 H HN -0.023 nan 8.280 nan 0.000 0.530 368 S N -1.104 114.557 115.700 -0.065 0.000 2.496 368 S HA 0.083 4.331 4.470 -0.370 0.000 0.224 368 S C 1.629 176.149 174.600 -0.134 0.000 0.996 368 S CA 0.627 58.769 58.200 -0.096 0.000 0.927 368 S CB 0.335 63.463 63.200 -0.120 0.000 0.774 368 S HN 0.761 nan 8.310 nan 0.000 0.524 369 G N 1.926 110.594 108.800 -0.220 0.000 2.160 369 G HA2 -0.274 3.464 3.960 -0.370 0.000 0.251 369 G HA3 -0.274 3.464 3.960 -0.370 0.000 0.251 369 G C -0.220 174.611 174.900 -0.114 0.000 1.008 369 G CA 0.046 45.012 45.100 -0.223 0.000 0.724 369 G HN 0.462 nan 8.290 nan 0.000 0.514 370 K N 0.028 120.370 120.400 -0.097 0.000 2.201 370 K HA 0.520 4.618 4.320 -0.370 0.000 0.278 370 K C 1.248 177.886 176.600 0.063 0.000 1.027 370 K CA -0.085 56.195 56.287 -0.012 0.000 0.909 370 K CB 1.324 33.786 32.500 -0.065 0.000 1.062 370 K HN 1.143 nan 8.250 nan 0.000 0.465 371 G N 1.601 110.421 108.800 0.033 0.000 2.395 371 G HA2 -0.235 3.504 3.960 -0.370 0.000 0.300 371 G HA3 -0.235 3.504 3.960 -0.370 0.000 0.300 371 G C -0.042 174.881 174.900 0.039 0.000 0.998 371 G CA -0.124 44.983 45.100 0.012 0.000 1.046 371 G HN 0.363 nan 8.290 nan 0.000 0.513 372 V N 0.578 120.478 119.914 -0.024 0.000 2.432 372 V HA 0.402 4.301 4.120 -0.370 0.000 0.271 372 V C 1.029 177.114 176.094 -0.015 0.000 1.046 372 V CA 0.624 62.908 62.300 -0.028 0.000 0.945 372 V CB 1.365 33.116 31.823 -0.120 0.000 0.992 372 V HN 0.717 nan 8.190 nan 0.000 0.471 373 D N 2.993 123.411 120.400 0.030 0.000 2.746 373 D HA -0.158 4.260 4.640 -0.370 0.000 0.236 373 D C 0.156 176.437 176.300 -0.032 0.000 1.129 373 D CA 1.025 55.060 54.000 0.058 0.000 0.691 373 D CB -0.262 40.593 40.800 0.092 0.000 1.077 373 D HN 0.717 nan 8.370 nan 0.000 0.432 374 E N -0.996 119.151 120.200 -0.089 0.000 2.359 374 E HA 0.647 4.775 4.350 -0.370 0.000 0.266 374 E C 0.772 177.221 176.600 -0.252 0.000 0.920 374 E CA -0.541 55.741 56.400 -0.197 0.000 0.788 374 E CB 1.156 30.720 29.700 -0.227 0.000 1.279 374 E HN 0.178 nan 8.360 nan 0.000 0.438 375 G N 1.307 109.900 108.800 -0.345 0.000 2.483 375 G HA2 0.252 3.991 3.960 -0.370 0.000 0.248 375 G HA3 0.252 3.991 3.960 -0.370 0.000 0.248 375 G C -0.022 174.617 174.900 -0.434 0.000 1.248 375 G CA -0.325 44.550 45.100 -0.374 0.000 0.838 375 G HN 0.560 nan 8.290 nan 0.000 0.566 376 N N 0.660 119.081 118.700 -0.465 0.000 2.357 376 N HA 0.226 4.744 4.740 -0.370 0.000 0.284 376 N C 0.407 175.599 175.510 -0.530 0.000 1.236 376 N CA -0.926 51.717 53.050 -0.679 0.000 0.774 376 N CB 2.040 39.632 38.487 -1.492 0.000 1.534 376 N HN 0.232 nan 8.380 nan 0.000 0.478 377 I N 0.431 120.758 120.570 -0.406 0.000 2.500 377 I HA 0.021 3.969 4.170 -0.370 0.000 0.252 377 I C 1.814 177.838 176.117 -0.155 0.000 1.142 377 I CA 0.426 61.659 61.300 -0.112 0.000 1.451 377 I CB -0.338 37.641 38.000 -0.036 0.000 1.093 377 I HN 0.782 nan 8.210 nan 0.000 0.430 378 W N 0.118 121.170 121.300 -0.413 0.000 2.418 378 W HA 0.231 4.668 4.660 -0.372 0.000 0.292 378 W C 2.153 178.602 176.519 -0.117 0.000 1.213 378 W CA 0.804 57.670 57.345 -0.799 0.000 1.283 378 W CB -1.782 27.034 29.460 -1.074 0.000 1.119 378 W HN 0.027 nan 8.180 nan 0.000 0.542 379 G N 1.287 109.770 108.800 -0.528 0.000 2.446 379 G HA2 -0.308 3.430 3.960 -0.370 0.000 0.217 379 G HA3 -0.308 3.430 3.960 -0.370 0.000 0.217 379 G C 1.156 176.044 174.900 -0.021 0.000 1.168 379 G CA 1.561 46.531 45.100 -0.217 0.000 0.771 379 G HN 0.197 nan 8.290 nan 0.000 0.551 380 D N -0.651 119.725 120.400 -0.040 0.000 2.097 380 D HA -0.127 4.291 4.640 -0.370 0.000 0.195 380 D C 1.931 178.322 176.300 0.151 0.000 0.989 380 D CA 0.921 54.985 54.000 0.106 0.000 0.827 380 D CB -0.432 40.459 40.800 0.151 0.000 0.966 380 D HN 0.425 nan 8.370 nan 0.000 0.456 381 Y N 0.235 120.556 120.300 0.034 0.000 2.114 381 Y HA -0.317 4.010 4.550 -0.372 0.000 0.284 381 Y C 2.073 177.985 175.900 0.020 0.000 1.143 381 Y CA 1.628 59.746 58.100 0.030 0.000 1.135 381 Y CB -0.488 38.018 38.460 0.075 0.000 0.980 381 Y HN -0.053 nan 8.280 nan 0.000 0.499 382 Y N -1.291 119.110 120.300 0.168 0.000 2.293 382 Y HA -0.212 4.114 4.550 -0.373 0.000 0.291 382 Y C 2.350 178.208 175.900 -0.071 0.000 1.137 382 Y CA 1.375 59.515 58.100 0.066 0.000 1.202 382 Y CB -1.268 37.338 38.460 0.243 0.000 0.990 382 Y HN 0.370 nan 8.280 nan 0.000 0.537 383 Y N 0.064 120.353 120.300 -0.019 0.000 2.114 383 Y HA -0.237 4.092 4.550 -0.367 0.000 0.284 383 Y C 2.273 178.053 175.900 -0.199 0.000 1.143 383 Y CA 1.323 59.357 58.100 -0.110 0.000 1.135 383 Y CB -0.741 37.666 38.460 -0.088 0.000 0.980 383 Y HN 0.117 nan 8.280 nan 0.000 0.499 384 L N 0.999 122.013 121.223 -0.348 0.000 2.093 384 L HA -0.135 3.983 4.340 -0.370 0.000 0.208 384 L C 2.381 178.923 176.870 -0.546 0.000 1.085 384 L CA 2.141 56.688 54.840 -0.487 0.000 0.755 384 L CB -1.014 40.869 42.059 -0.294 0.000 0.904 384 L HN 0.460 nan 8.230 nan 0.000 0.435 385 E N -0.700 119.136 120.200 -0.607 0.000 2.077 385 E HA -0.238 3.890 4.350 -0.370 0.000 0.193 385 E C 2.103 178.393 176.600 -0.517 0.000 0.989 385 E CA 1.098 57.081 56.400 -0.695 0.000 0.800 385 E CB -0.096 29.238 29.700 -0.609 0.000 0.746 385 E HN 0.586 nan 8.360 nan 0.000 0.452 386 A N 1.289 123.886 122.820 -0.372 0.000 1.883 386 A HA -0.191 3.908 4.320 -0.370 0.000 0.217 386 A C 2.233 179.579 177.584 -0.395 0.000 1.186 386 A CA 1.367 53.204 52.037 -0.333 0.000 0.624 386 A CB -0.786 18.021 19.000 -0.322 0.000 0.822 386 A HN 0.304 nan 8.150 nan 0.000 0.444 387 L N -0.435 120.480 121.223 -0.513 0.000 2.012 387 L HA -0.210 3.908 4.340 -0.370 0.000 0.210 387 L C 2.497 179.222 176.870 -0.242 0.000 1.073 387 L CA 1.043 55.611 54.840 -0.454 0.000 0.748 387 L CB -0.608 41.100 42.059 -0.584 0.000 0.891 387 L HN 0.322 nan 8.230 nan 0.000 0.431 388 I N -0.122 120.258 120.570 -0.316 0.000 2.226 388 I HA -0.255 3.694 4.170 -0.370 0.000 0.245 388 I C 2.709 178.761 176.117 -0.108 0.000 1.100 388 I CA 1.452 62.622 61.300 -0.217 0.000 1.374 388 I CB -1.120 36.613 38.000 -0.446 0.000 1.057 388 I HN 0.277 nan 8.210 nan 0.000 0.413 389 R N -0.137 120.224 120.500 -0.231 0.000 2.096 389 R HA -0.220 3.898 4.340 -0.370 0.000 0.240 389 R C 2.316 178.555 176.300 -0.100 0.000 1.139 389 R CA 1.677 57.671 56.100 -0.176 0.000 0.952 389 R CB -0.421 29.582 30.300 -0.496 0.000 0.854 389 R HN 0.184 nan 8.270 nan 0.000 0.436 390 F N -1.218 118.564 119.950 -0.280 0.000 2.186 390 F HA -0.167 4.148 4.527 -0.353 0.000 0.299 390 F C 2.168 177.991 175.800 0.039 0.000 1.090 390 F CA 0.960 58.894 58.000 -0.111 0.000 1.307 390 F CB -0.521 38.387 39.000 -0.153 0.000 1.019 390 F HN 0.042 nan 8.300 nan 0.000 0.489 391 Y N 0.993 121.359 120.300 0.109 0.000 2.314 391 Y HA 0.024 4.353 4.550 -0.368 0.000 0.294 391 Y C 1.039 176.997 175.900 0.096 0.000 1.119 391 Y CA 0.808 58.964 58.100 0.093 0.000 1.179 391 Y CB -0.103 38.401 38.460 0.074 0.000 1.025 391 Y HN 0.003 nan 8.280 nan 0.000 0.541 392 K N -0.706 119.762 120.400 0.114 0.000 2.409 392 K HA 0.287 4.386 4.320 -0.370 0.000 0.252 392 K C -1.414 175.263 176.600 0.129 0.000 1.036 392 K CA -0.794 55.526 56.287 0.056 0.000 0.871 392 K CB 1.248 33.839 32.500 0.151 0.000 1.374 392 K HN -0.192 nan 8.250 nan 0.000 0.459 393 D N 1.290 121.753 120.400 0.105 0.000 2.435 393 D HA 0.062 4.480 4.640 -0.370 0.000 0.230 393 D C -1.322 175.097 176.300 0.198 0.000 1.215 393 D CA -0.186 53.890 54.000 0.127 0.000 0.947 393 D CB -0.072 40.762 40.800 0.056 0.000 1.048 393 D HN 0.431 nan 8.370 nan 0.000 0.512 394 W N 4.190 125.524 121.300 0.057 0.000 2.335 394 W HA 0.303 4.739 4.660 -0.374 0.000 0.306 394 W C -0.215 176.336 176.519 0.054 0.000 1.216 394 W CA -1.083 56.291 57.345 0.048 0.000 1.237 394 W CB 0.629 30.107 29.460 0.029 0.000 1.243 394 W HN 0.247 nan 8.180 nan 0.000 0.493 395 E N 4.758 124.664 120.200 -0.489 0.000 2.257 395 E HA 0.203 4.332 4.350 -0.370 0.000 0.278 395 E C -0.981 174.902 176.600 -1.195 0.000 1.049 395 E CA -0.337 55.726 56.400 -0.563 0.000 0.876 395 E CB 0.326 29.866 29.700 -0.265 0.000 1.035 395 E HN 0.434 nan 8.360 nan 0.000 0.419 396 L N 6.209 126.872 121.223 -0.932 0.000 2.499 396 L HA -0.028 4.090 4.340 -0.370 0.000 0.273 396 L C 0.567 177.145 176.870 -0.486 0.000 1.195 396 L CA 0.499 54.727 54.840 -1.019 0.000 0.882 396 L CB -0.000 41.933 42.059 -0.210 0.000 1.133 396 L HN 0.673 nan 8.230 nan 0.000 0.483 397 Y N 1.236 121.289 120.300 -0.413 0.000 2.200 397 Y HA -0.123 4.210 4.550 -0.361 0.000 0.290 397 Y C 0.877 176.598 175.900 -0.298 0.000 1.137 397 Y CA -0.362 57.548 58.100 -0.317 0.000 1.163 397 Y CB -1.124 37.147 38.460 -0.315 0.000 0.988 397 Y HN 0.448 nan 8.280 nan 0.000 0.518 398 W N 0.000 121.423 121.300 0.205 0.000 2.388 398 W HA 0.000 4.431 4.660 -0.381 0.000 0.303 398 W CA 0.000 57.429 57.345 0.140 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