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 2wel_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXTDEYQLFE ELGKGAFSVV RRCMKIPTGQ EYAAKIINTK DATA SEQUENCE KLSARDHQKL EREARICRLL KHPNIVRLHD SISEEGFHYL VFDLVTGGEL DATA SEQUENCE FEDIVAREYY SEADASHCIQ QILESVNHCH LNGIVHRDLK PENLLLASKS DATA SEQUENCE KGAAVKLADF GLAIEVQGDQ QAWFGFAGTP GYLSPEVLRK DPYGKPVDMW DATA SEQUENCE ACGVILYILL VGYPPFWDED QHRLYQQIKA GAYDFPSPEW DTVTPEAKDL DATA SEQUENCE INKMLTINPA KRITASEALK HPWICQRSXX XXMMHRQETV DCLKKFNARR DATA SEQUENCE KLKGAILTTM LATRNFSA 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.548 174.600 -0.087 0.000 1.055 -1 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 -1 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 12 D N 1.761 122.105 120.400 -0.093 0.000 2.289 12 D HA 0.086 4.755 4.640 0.049 0.000 0.207 12 D C 1.674 177.899 176.300 -0.125 0.000 0.966 12 D CA 0.835 54.781 54.000 -0.090 0.000 0.868 12 D CB 0.443 41.199 40.800 -0.074 0.000 0.943 12 D HN 0.656 nan 8.370 nan 0.000 0.514 13 E N -0.913 119.195 120.200 -0.153 0.000 2.290 13 E HA 0.050 4.429 4.350 0.049 0.000 0.197 13 E C -0.168 176.130 176.600 -0.503 0.000 0.948 13 E CA 0.196 56.411 56.400 -0.308 0.000 0.895 13 E CB 0.780 30.292 29.700 -0.314 0.000 0.865 13 E HN 0.217 nan 8.360 nan 0.000 0.486 14 Y N 0.676 120.890 120.300 -0.144 0.000 2.425 14 Y HA 0.270 4.850 4.550 0.051 0.000 0.344 14 Y C -0.257 175.529 175.900 -0.189 0.000 0.969 14 Y CA -1.204 56.810 58.100 -0.143 0.000 1.052 14 Y CB 1.844 40.208 38.460 -0.160 0.000 1.215 14 Y HN -0.186 nan 8.280 nan 0.000 0.451 15 Q N 3.272 123.027 119.800 -0.074 0.000 2.274 15 Q HA 0.493 4.863 4.340 0.049 0.000 0.256 15 Q C -1.753 173.945 176.000 -0.504 0.000 0.927 15 Q CA -0.112 55.512 55.803 -0.299 0.000 0.939 15 Q CB 0.673 29.204 28.738 -0.345 0.000 1.201 15 Q HN 0.701 nan 8.270 nan 0.000 0.426 16 L N 5.219 126.162 121.223 -0.467 0.000 2.325 16 L HA 0.494 4.864 4.340 0.049 0.000 0.279 16 L C -0.235 176.294 176.870 -0.569 0.000 1.054 16 L CA -0.397 54.205 54.840 -0.396 0.000 0.804 16 L CB 0.668 42.629 42.059 -0.162 0.000 1.200 16 L HN 0.720 nan 8.230 nan 0.000 0.436 17 F N -0.525 119.452 119.950 0.044 0.000 3.168 17 F HA 0.340 4.897 4.527 0.049 0.000 0.237 17 F C 0.600 176.420 175.800 0.034 0.000 1.560 17 F CA -0.854 57.167 58.000 0.035 0.000 0.948 17 F CB 0.101 39.121 39.000 0.034 0.000 1.885 17 F HN 0.406 nan 8.300 nan 0.000 0.360 18 E N 1.836 122.201 120.200 0.275 0.000 2.392 18 E HA 0.038 4.417 4.350 0.049 0.000 0.259 18 E C -0.808 175.862 176.600 0.117 0.000 1.108 18 E CA -0.327 56.161 56.400 0.147 0.000 0.916 18 E CB 0.830 30.592 29.700 0.104 0.000 0.989 18 E HN 0.569 nan 8.360 nan 0.000 0.432 19 E N 1.558 121.809 120.200 0.085 0.000 2.376 19 E HA 0.048 4.428 4.350 0.049 0.000 0.266 19 E C 0.282 176.922 176.600 0.068 0.000 1.009 19 E CA -0.114 56.330 56.400 0.073 0.000 0.902 19 E CB 0.483 30.219 29.700 0.059 0.000 0.972 19 E HN 0.579 nan 8.360 nan 0.000 0.439 20 L N 3.216 124.481 121.223 0.070 0.000 2.537 20 L HA 0.413 4.782 4.340 0.049 0.000 0.224 20 L C 0.973 177.872 176.870 0.049 0.000 1.065 20 L CA 0.357 55.233 54.840 0.061 0.000 0.860 20 L CB 0.536 42.638 42.059 0.072 0.000 1.086 20 L HN 0.672 nan 8.230 nan 0.000 0.482 21 G N -0.267 108.563 108.800 0.049 0.000 2.451 21 G HA2 0.370 4.360 3.960 0.049 0.000 0.292 21 G HA3 0.370 4.360 3.960 0.049 0.000 0.292 21 G C -1.827 173.095 174.900 0.037 0.000 1.427 21 G CA -0.635 44.486 45.100 0.036 0.000 0.792 21 G HN -0.187 nan 8.290 nan 0.000 0.498 22 K N -0.945 119.468 120.400 0.022 0.000 2.395 22 K HA 0.796 5.146 4.320 0.049 0.000 0.247 22 K C -0.058 176.543 176.600 0.002 0.000 0.973 22 K CA -0.537 55.760 56.287 0.017 0.000 0.828 22 K CB 2.657 35.160 32.500 0.005 0.000 1.272 22 K HN 0.922 nan 8.250 nan 0.000 0.439 23 G N -0.308 108.490 108.800 -0.003 0.000 2.870 23 G HA2 0.576 4.565 3.960 0.049 0.000 0.299 23 G HA3 0.576 4.565 3.960 0.049 0.000 0.299 23 G C -1.564 173.294 174.900 -0.070 0.000 1.324 23 G CA -0.840 44.246 45.100 -0.023 0.000 0.808 23 G HN 0.581 nan 8.290 nan 0.000 0.535 24 A N -0.713 122.051 122.820 -0.093 0.000 2.444 24 A HA 0.541 4.891 4.320 0.049 0.000 0.273 24 A C 0.162 177.680 177.584 -0.109 0.000 1.136 24 A CA 0.021 51.907 52.037 -0.251 0.000 0.799 24 A CB -1.052 17.846 19.000 -0.170 0.000 1.081 24 A HN 1.446 nan 8.150 nan 0.000 0.509 25 F N 0.756 120.716 119.950 0.017 0.000 3.084 25 F HA -0.242 4.292 4.527 0.013 0.000 0.286 25 F C 0.937 176.757 175.800 0.033 0.000 0.855 25 F CA 1.308 59.319 58.000 0.018 0.000 1.091 25 F CB -2.337 36.665 39.000 0.002 0.000 1.177 25 F HN 0.979 nan 8.300 nan 0.000 0.542 26 S N -1.775 113.999 115.700 0.124 0.000 2.565 26 S HA 0.898 5.397 4.470 0.049 0.000 0.269 26 S C -0.638 174.011 174.600 0.083 0.000 1.153 26 S CA -0.435 57.835 58.200 0.118 0.000 0.835 26 S CB 2.599 65.866 63.200 0.112 0.000 1.122 26 S HN 1.173 nan 8.310 nan 0.000 0.462 27 V N -0.946 119.023 119.914 0.092 0.000 2.914 27 V HA 0.964 5.113 4.120 0.049 0.000 0.314 27 V C -0.903 175.244 176.094 0.089 0.000 1.084 27 V CA -0.862 61.484 62.300 0.077 0.000 0.963 27 V CB 1.481 33.348 31.823 0.074 0.000 1.025 27 V HN 0.908 nan 8.190 nan 0.000 0.432 28 V N 3.654 123.619 119.914 0.085 0.000 2.417 28 V HA 0.663 4.812 4.120 0.049 0.000 0.291 28 V C 0.056 176.209 176.094 0.099 0.000 1.024 28 V CA -0.525 61.838 62.300 0.104 0.000 0.861 28 V CB 1.551 33.434 31.823 0.100 0.000 0.985 28 V HN 1.000 nan 8.190 nan 0.000 0.436 29 R N 2.584 123.151 120.500 0.111 0.000 2.740 29 R HA 0.567 4.936 4.340 0.049 0.000 0.282 29 R C -0.317 176.066 176.300 0.137 0.000 0.969 29 R CA -0.982 55.185 56.100 0.112 0.000 0.918 29 R CB 2.498 32.853 30.300 0.091 0.000 1.175 29 R HN 0.647 nan 8.270 nan 0.000 0.464 30 R N 1.411 122.011 120.500 0.167 0.000 2.590 30 R HA 0.167 4.537 4.340 0.049 0.000 0.274 30 R C -0.452 176.003 176.300 0.259 0.000 1.061 30 R CA 0.138 56.369 56.100 0.219 0.000 1.081 30 R CB 0.288 30.731 30.300 0.237 0.000 0.984 30 R HN 0.821 nan 8.270 nan 0.000 0.448 31 C N 2.554 122.011 119.300 0.262 0.000 3.236 31 C HA 0.759 5.249 4.460 0.049 0.000 0.312 31 C C -0.807 174.389 174.990 0.343 0.000 1.374 31 C CA -1.198 57.943 59.018 0.205 0.000 1.455 31 C CB 1.638 29.434 27.740 0.094 0.000 1.834 31 C HN 0.896 nan 8.230 nan 0.000 0.460 32 M N 2.035 121.826 119.600 0.318 0.000 2.271 32 M HA 0.439 4.948 4.480 0.049 0.000 0.285 32 M C -1.074 175.390 176.300 0.274 0.000 1.059 32 M CA -0.297 55.208 55.300 0.341 0.000 0.940 32 M CB 1.743 34.566 32.600 0.372 0.000 1.636 32 M HN 0.950 nan 8.290 nan 0.000 0.460 33 K N 4.004 124.557 120.400 0.255 0.000 2.412 33 K HA 0.185 4.534 4.320 0.049 0.000 0.284 33 K C 0.475 177.019 176.600 -0.095 0.000 1.046 33 K CA 0.307 56.529 56.287 -0.108 0.000 0.999 33 K CB 0.162 32.660 32.500 -0.004 0.000 0.941 33 K HN 0.757 nan 8.250 nan 0.000 0.474 34 I N 6.375 126.834 120.570 -0.185 0.000 2.127 34 I HA -0.188 4.012 4.170 0.049 0.000 0.241 34 I C -0.549 175.530 176.117 -0.063 0.000 1.075 34 I CA 0.885 62.126 61.300 -0.099 0.000 1.334 34 I CB -0.763 37.164 38.000 -0.122 0.000 1.040 34 I HN 0.740 nan 8.210 nan 0.000 0.405 35 P HA -0.077 nan 4.420 nan 0.000 0.229 35 P C 1.292 178.574 177.300 -0.031 0.000 1.160 35 P CA 1.512 64.580 63.100 -0.054 0.000 0.777 35 P CB -0.123 31.538 31.700 -0.066 0.000 0.814 36 T N -5.773 108.766 114.554 -0.025 0.000 3.000 36 T HA 0.361 4.741 4.350 0.049 0.000 0.248 36 T C 1.635 176.341 174.700 0.011 0.000 1.034 36 T CA 0.939 63.037 62.100 -0.003 0.000 1.060 36 T CB -0.523 68.352 68.868 0.011 0.000 0.983 36 T HN 0.170 nan 8.240 nan 0.000 0.482 37 G N 1.606 110.421 108.800 0.025 0.000 2.179 37 G HA2 -0.239 3.750 3.960 0.049 0.000 0.260 37 G HA3 -0.239 3.750 3.960 0.049 0.000 0.260 37 G C -0.037 174.881 174.900 0.030 0.000 0.977 37 G CA 0.160 45.283 45.100 0.037 0.000 0.641 37 G HN 0.717 nan 8.290 nan 0.000 0.533 38 Q N 0.786 120.603 119.800 0.027 0.000 2.314 38 Q HA 0.400 4.770 4.340 0.049 0.000 0.258 38 Q C 0.064 175.988 176.000 -0.127 0.000 0.954 38 Q CA 0.244 56.005 55.803 -0.071 0.000 0.890 38 Q CB 0.973 29.669 28.738 -0.070 0.000 1.210 38 Q HN 0.647 nan 8.270 nan 0.000 0.410 39 E N 1.648 121.669 120.200 -0.298 0.000 2.242 39 E HA 0.455 4.834 4.350 0.049 0.000 0.275 39 E C -1.121 175.098 176.600 -0.636 0.000 1.002 39 E CA -0.274 55.993 56.400 -0.223 0.000 0.841 39 E CB 0.971 30.632 29.700 -0.065 0.000 1.109 39 E HN 0.393 nan 8.360 nan 0.000 0.394 40 Y N -0.525 119.839 120.300 0.107 0.000 2.715 40 Y HA 0.563 5.142 4.550 0.049 0.000 0.331 40 Y C -0.613 175.355 175.900 0.113 0.000 1.197 40 Y CA -1.242 56.915 58.100 0.094 0.000 1.079 40 Y CB 1.499 39.995 38.460 0.061 0.000 1.298 40 Y HN 0.530 nan 8.280 nan 0.000 0.477 41 A N 0.788 123.806 122.820 0.331 0.000 2.258 41 A HA 0.794 5.144 4.320 0.049 0.000 0.316 41 A C -0.866 176.864 177.584 0.243 0.000 1.279 41 A CA -0.430 51.759 52.037 0.254 0.000 0.876 41 A CB -0.157 18.988 19.000 0.240 0.000 1.170 41 A HN 0.797 nan 8.150 nan 0.000 0.520 42 A N 3.069 125.983 122.820 0.156 0.000 2.252 42 A HA 0.544 4.894 4.320 0.049 0.000 0.309 42 A C 0.197 177.885 177.584 0.173 0.000 1.285 42 A CA -0.522 51.576 52.037 0.102 0.000 0.900 42 A CB 0.182 19.191 19.000 0.015 0.000 1.157 42 A HN 0.786 nan 8.150 nan 0.000 0.536 43 K N 3.571 124.107 120.400 0.226 0.000 2.285 43 K HA 0.485 4.834 4.320 0.049 0.000 0.286 43 K C -1.184 175.504 176.600 0.146 0.000 1.072 43 K CA -0.171 56.247 56.287 0.218 0.000 0.913 43 K CB 0.245 32.942 32.500 0.328 0.000 1.067 43 K HN 0.664 nan 8.250 nan 0.000 0.479 44 I N 6.821 127.451 120.570 0.100 0.000 2.328 44 I HA 0.260 4.459 4.170 0.049 0.000 0.287 44 I C -0.418 175.737 176.117 0.062 0.000 1.012 44 I CA -0.635 60.663 61.300 -0.004 0.000 1.195 44 I CB 1.123 39.124 38.000 0.003 0.000 1.350 44 I HN 0.463 nan 8.210 nan 0.000 0.464 45 I N 5.916 126.515 120.570 0.048 0.000 2.336 45 I HA 0.214 4.413 4.170 0.049 0.000 0.292 45 I C 0.354 176.533 176.117 0.102 0.000 0.991 45 I CA -0.456 60.906 61.300 0.102 0.000 1.227 45 I CB 1.008 39.051 38.000 0.071 0.000 1.366 45 I HN 0.496 nan 8.210 nan 0.000 0.466 46 N N 4.716 123.473 118.700 0.094 0.000 2.448 46 N HA 0.025 4.794 4.740 0.049 0.000 0.250 46 N C 1.032 176.433 175.510 -0.183 0.000 1.136 46 N CA -0.060 52.904 53.050 -0.142 0.000 0.953 46 N CB 0.846 39.314 38.487 -0.032 0.000 1.251 46 N HN 0.747 nan 8.380 nan 0.000 0.502 47 T N 0.594 115.013 114.554 -0.225 0.000 3.085 47 T HA 0.020 4.399 4.350 0.049 0.000 0.263 47 T C 1.309 175.901 174.700 -0.180 0.000 1.127 47 T CA 0.710 62.736 62.100 -0.124 0.000 1.103 47 T CB 0.020 68.895 68.868 0.013 0.000 0.921 47 T HN 0.384 nan 8.240 nan 0.000 0.510 48 K N 1.192 121.442 120.400 -0.251 0.000 2.280 48 K HA 0.023 4.372 4.320 0.049 0.000 0.202 48 K C 2.031 178.516 176.600 -0.191 0.000 1.047 48 K CA 0.926 57.091 56.287 -0.203 0.000 0.942 48 K CB -0.014 32.361 32.500 -0.208 0.000 0.739 48 K HN 0.382 nan 8.250 nan 0.000 0.457 49 K N 0.321 120.580 120.400 -0.236 0.000 2.404 49 K HA 0.151 4.500 4.320 0.049 0.000 0.194 49 K C 0.087 176.325 176.600 -0.604 0.000 1.023 49 K CA 0.040 56.128 56.287 -0.331 0.000 1.094 49 K CB 0.374 32.736 32.500 -0.230 0.000 0.841 49 K HN 0.057 nan 8.250 nan 0.000 0.523 50 L N 2.305 123.265 121.223 -0.438 0.000 2.289 50 L HA 0.147 4.516 4.340 0.049 0.000 0.285 50 L C 0.686 177.420 176.870 -0.227 0.000 1.049 50 L CA -0.570 54.023 54.840 -0.411 0.000 0.804 50 L CB 1.450 43.376 42.059 -0.222 0.000 1.195 50 L HN 0.125 nan 8.230 nan 0.000 0.428 51 S N 2.036 117.621 115.700 -0.192 0.000 2.587 51 S HA 0.158 4.657 4.470 0.049 0.000 0.260 51 S C 1.241 175.813 174.600 -0.048 0.000 1.353 51 S CA -0.041 58.101 58.200 -0.097 0.000 0.995 51 S CB 1.252 64.414 63.200 -0.063 0.000 0.912 51 S HN 0.711 nan 8.310 nan 0.000 0.568 52 A N 1.159 123.960 122.820 -0.032 0.000 1.908 52 A HA -0.143 4.206 4.320 0.049 0.000 0.218 52 A C 2.309 179.906 177.584 0.022 0.000 1.181 52 A CA 1.765 53.798 52.037 -0.006 0.000 0.627 52 A CB -0.913 18.074 19.000 -0.020 0.000 0.818 52 A HN 0.939 nan 8.150 nan 0.000 0.445 53 R N -0.449 120.055 120.500 0.006 0.000 2.073 53 R HA -0.176 4.193 4.340 0.049 0.000 0.234 53 R C 1.393 177.698 176.300 0.009 0.000 1.134 53 R CA 1.924 58.030 56.100 0.010 0.000 0.952 53 R CB -0.355 29.950 30.300 0.009 0.000 0.850 53 R HN 0.442 nan 8.270 nan 0.000 0.433 54 D N -0.672 119.727 120.400 -0.002 0.000 2.178 54 D HA -0.175 4.495 4.640 0.049 0.000 0.202 54 D C 1.782 178.062 176.300 -0.033 0.000 0.974 54 D CA 0.973 54.965 54.000 -0.014 0.000 0.841 54 D CB -0.365 40.412 40.800 -0.039 0.000 0.953 54 D HN 0.386 nan 8.370 nan 0.000 0.478 55 H N 1.028 120.050 119.070 -0.079 0.000 2.389 55 H HA -0.016 4.568 4.556 0.046 0.000 0.299 55 H C 1.747 177.034 175.328 -0.069 0.000 1.081 55 H CA 1.190 57.186 56.048 -0.085 0.000 1.345 55 H CB 0.438 30.149 29.762 -0.084 0.000 1.393 55 H HN 0.239 nan 8.280 nan 0.000 0.520 56 Q N 0.437 120.271 119.800 0.056 0.000 2.124 56 Q HA -0.132 4.238 4.340 0.049 0.000 0.202 56 Q C 2.334 178.311 176.000 -0.038 0.000 0.977 56 Q CA 1.351 57.168 55.803 0.023 0.000 0.850 56 Q CB 0.133 28.889 28.738 0.029 0.000 0.901 56 Q HN 0.416 nan 8.270 nan 0.000 0.429 57 K N 0.312 120.683 120.400 -0.048 0.000 2.057 57 K HA -0.154 4.195 4.320 0.049 0.000 0.207 57 K C 2.046 178.588 176.600 -0.097 0.000 1.049 57 K CA 0.934 57.188 56.287 -0.055 0.000 0.931 57 K CB -0.191 32.290 32.500 -0.032 0.000 0.714 57 K HN 0.086 nan 8.250 nan 0.000 0.440 58 L N 2.090 123.206 121.223 -0.178 0.000 2.046 58 L HA -0.179 4.191 4.340 0.049 0.000 0.208 58 L C 1.787 178.502 176.870 -0.257 0.000 1.077 58 L CA 1.808 56.493 54.840 -0.258 0.000 0.747 58 L CB -0.319 41.460 42.059 -0.467 0.000 0.896 58 L HN 0.130 nan 8.230 nan 0.000 0.432 59 E N -0.520 119.526 120.200 -0.257 0.000 2.058 59 E HA -0.300 4.080 4.350 0.049 0.000 0.194 59 E C 2.330 178.884 176.600 -0.078 0.000 0.997 59 E CA 1.631 57.947 56.400 -0.140 0.000 0.801 59 E CB -0.281 29.392 29.700 -0.046 0.000 0.746 59 E HN 0.465 nan 8.360 nan 0.000 0.450 60 R N 1.117 121.581 120.500 -0.061 0.000 2.073 60 R HA -0.210 4.159 4.340 0.049 0.000 0.234 60 R C 2.302 178.583 176.300 -0.033 0.000 1.134 60 R CA 1.851 57.928 56.100 -0.038 0.000 0.952 60 R CB -0.118 30.162 30.300 -0.033 0.000 0.850 60 R HN 0.160 nan 8.270 nan 0.000 0.433 61 E N -0.264 119.917 120.200 -0.032 0.000 2.058 61 E HA -0.221 4.158 4.350 0.049 0.000 0.194 61 E C 1.750 178.346 176.600 -0.006 0.000 0.997 61 E CA 1.399 57.802 56.400 0.005 0.000 0.801 61 E CB -0.139 29.574 29.700 0.022 0.000 0.746 61 E HN 0.509 nan 8.360 nan 0.000 0.450 62 A N 1.175 123.973 122.820 -0.037 0.000 1.930 62 A HA -0.168 4.182 4.320 0.049 0.000 0.217 62 A C 2.163 179.720 177.584 -0.045 0.000 1.175 62 A CA 1.451 53.464 52.037 -0.040 0.000 0.627 62 A CB -0.491 18.473 19.000 -0.059 0.000 0.815 62 A HN 0.227 nan 8.150 nan 0.000 0.443 63 R N -0.264 120.212 120.500 -0.040 0.000 2.075 63 R HA -0.031 4.338 4.340 0.049 0.000 0.232 63 R C 1.868 178.140 176.300 -0.047 0.000 1.126 63 R CA 1.630 57.710 56.100 -0.035 0.000 0.963 63 R CB -0.346 29.939 30.300 -0.025 0.000 0.858 63 R HN 0.533 nan 8.270 nan 0.000 0.435 64 I N -0.007 120.532 120.570 -0.051 0.000 2.252 64 I HA -0.326 3.873 4.170 0.049 0.000 0.245 64 I C 2.321 178.341 176.117 -0.161 0.000 1.102 64 I CA 0.931 62.188 61.300 -0.071 0.000 1.385 64 I CB -0.195 37.791 38.000 -0.022 0.000 1.064 64 I HN 0.347 nan 8.210 nan 0.000 0.414 65 C N 0.216 119.404 119.300 -0.187 0.000 2.425 65 C HA -0.138 4.351 4.460 0.049 0.000 0.277 65 C C 2.929 177.826 174.990 -0.154 0.000 1.280 65 C CA 0.687 59.557 59.018 -0.248 0.000 1.744 65 C CB -1.206 26.471 27.740 -0.105 0.000 1.989 65 C HN 0.450 nan 8.230 nan 0.000 0.491 66 R N 0.515 120.952 120.500 -0.104 0.000 2.096 66 R HA -0.148 4.222 4.340 0.049 0.000 0.235 66 R C 2.065 178.330 176.300 -0.059 0.000 1.127 66 R CA 1.363 57.415 56.100 -0.080 0.000 0.968 66 R CB -0.428 29.838 30.300 -0.056 0.000 0.861 66 R HN 0.452 nan 8.270 nan 0.000 0.440 67 L N 0.931 122.121 121.223 -0.056 0.000 2.131 67 L HA 0.010 4.379 4.340 0.049 0.000 0.210 67 L C 0.172 177.042 176.870 -0.001 0.000 1.092 67 L CA 1.385 56.208 54.840 -0.029 0.000 0.759 67 L CB 0.028 42.067 42.059 -0.033 0.000 0.903 67 L HN 0.077 nan 8.230 nan 0.000 0.435 68 L N 0.957 122.162 121.223 -0.029 0.000 2.257 68 L HA 0.307 4.677 4.340 0.049 0.000 0.290 68 L C -0.106 176.796 176.870 0.054 0.000 1.044 68 L CA -0.072 54.800 54.840 0.054 0.000 0.810 68 L CB 0.747 42.793 42.059 -0.022 0.000 1.193 68 L HN -0.027 nan 8.230 nan 0.000 0.425 69 K N 4.000 124.482 120.400 0.136 0.000 2.559 69 K HA 0.427 4.776 4.320 0.049 0.000 0.249 69 K C -1.386 175.205 176.600 -0.016 0.000 0.958 69 K CA -0.543 55.772 56.287 0.046 0.000 0.901 69 K CB 0.759 33.282 32.500 0.037 0.000 1.124 69 K HN 0.568 nan 8.250 nan 0.000 0.437 70 H N 4.136 123.102 119.070 -0.173 0.000 3.094 70 H HA 0.180 4.766 4.556 0.049 0.000 0.346 70 H C -2.438 172.817 175.328 -0.120 0.000 1.238 70 H CA -1.391 54.490 56.048 -0.279 0.000 1.209 70 H CB 2.401 31.840 29.762 -0.539 0.000 1.911 70 H HN 0.349 nan 8.280 nan 0.000 0.540 71 P HA -0.019 nan 4.420 nan 0.000 0.223 71 P C 0.010 177.308 177.300 -0.004 0.000 1.151 71 P CA 0.977 63.961 63.100 -0.193 0.000 0.787 71 P CB 0.354 31.894 31.700 -0.266 0.000 0.788 72 N N -0.645 118.182 118.700 0.213 0.000 2.273 72 N HA 0.237 5.007 4.740 0.049 0.000 0.231 72 N C -0.071 175.560 175.510 0.200 0.000 1.134 72 N CA -0.063 53.119 53.050 0.219 0.000 0.856 72 N CB 0.179 38.794 38.487 0.214 0.000 1.068 72 N HN 0.157 nan 8.380 nan 0.000 0.510 73 I N 0.957 121.648 120.570 0.203 0.000 2.498 73 I HA 0.225 4.424 4.170 0.049 0.000 0.290 73 I C 0.028 176.230 176.117 0.141 0.000 1.032 73 I CA -1.523 59.888 61.300 0.185 0.000 1.073 73 I CB 1.982 40.092 38.000 0.183 0.000 1.251 73 I HN -0.158 nan 8.210 nan 0.000 0.426 74 V N 2.916 122.926 119.914 0.161 0.000 2.557 74 V HA 0.239 4.388 4.120 0.049 0.000 0.301 74 V C 0.168 176.353 176.094 0.152 0.000 1.026 74 V CA -0.243 62.143 62.300 0.143 0.000 1.137 74 V CB 0.492 32.371 31.823 0.092 0.000 0.917 74 V HN 0.815 nan 8.190 nan 0.000 0.484 75 R N 4.548 125.130 120.500 0.137 0.000 2.297 75 R HA 0.555 4.925 4.340 0.049 0.000 0.308 75 R C -0.727 175.562 176.300 -0.018 0.000 1.029 75 R CA -0.885 55.196 56.100 -0.031 0.000 0.929 75 R CB 1.080 31.253 30.300 -0.213 0.000 1.046 75 R HN 0.922 nan 8.270 nan 0.000 0.461 76 L N 5.604 126.768 121.223 -0.098 0.000 2.283 76 L HA 0.249 4.618 4.340 0.049 0.000 0.287 76 L C 0.231 176.873 176.870 -0.380 0.000 1.073 76 L CA 0.547 55.194 54.840 -0.321 0.000 0.822 76 L CB 0.556 42.439 42.059 -0.294 0.000 1.186 76 L HN 0.772 nan 8.230 nan 0.000 0.436 77 H N 2.462 121.411 119.070 -0.201 0.000 2.520 77 H HA 0.318 4.903 4.556 0.049 0.000 0.279 77 H C -0.377 174.848 175.328 -0.171 0.000 0.990 77 H CA 0.154 56.103 56.048 -0.165 0.000 1.288 77 H CB 0.898 30.513 29.762 -0.246 0.000 1.446 77 H HN 0.558 nan 8.280 nan 0.000 0.538 78 D N -0.402 119.923 120.400 -0.125 0.000 2.769 78 D HA 0.118 4.788 4.640 0.049 0.000 0.219 78 D C -1.133 175.086 176.300 -0.136 0.000 1.245 78 D CA -0.223 53.718 54.000 -0.098 0.000 0.801 78 D CB 2.730 43.496 40.800 -0.056 0.000 1.598 78 D HN -0.082 nan 8.370 nan 0.000 0.485 79 S N 2.126 117.787 115.700 -0.065 0.000 2.707 79 S HA 0.701 5.200 4.470 0.049 0.000 0.303 79 S C -1.100 173.461 174.600 -0.065 0.000 1.132 79 S CA -0.563 57.631 58.200 -0.009 0.000 1.046 79 S CB 0.219 63.473 63.200 0.089 0.000 1.004 79 S HN 0.335 nan 8.310 nan 0.000 0.483 80 I N 3.821 124.289 120.570 -0.169 0.000 2.447 80 I HA 0.348 4.548 4.170 0.049 0.000 0.287 80 I C -0.063 175.839 176.117 -0.357 0.000 1.023 80 I CA -0.601 60.605 61.300 -0.156 0.000 1.083 80 I CB 2.115 40.090 38.000 -0.042 0.000 1.245 80 I HN 0.597 nan 8.210 nan 0.000 0.434 81 S N 6.864 122.395 115.700 -0.281 0.000 2.438 81 S HA 0.473 4.973 4.470 0.049 0.000 0.293 81 S C -0.421 174.193 174.600 0.023 0.000 1.141 81 S CA -0.391 57.698 58.200 -0.185 0.000 1.080 81 S CB 0.691 63.896 63.200 0.008 0.000 0.978 81 S HN 0.618 nan 8.310 nan 0.000 0.479 82 E N 2.331 122.600 120.200 0.116 0.000 2.370 82 E HA 0.258 4.637 4.350 0.049 0.000 0.259 82 E C -1.001 175.680 176.600 0.136 0.000 0.947 82 E CA -0.988 55.507 56.400 0.159 0.000 0.809 82 E CB 1.125 30.989 29.700 0.274 0.000 1.300 82 E HN 0.784 nan 8.360 nan 0.000 0.419 83 E N 0.211 120.485 120.200 0.123 0.000 2.292 83 E HA 0.122 4.501 4.350 0.049 0.000 0.265 83 E C 0.489 177.120 176.600 0.051 0.000 1.093 83 E CA 0.774 57.216 56.400 0.069 0.000 0.922 83 E CB -0.289 29.447 29.700 0.059 0.000 1.001 83 E HN 0.766 nan 8.360 nan 0.000 0.444 84 G N 4.038 112.798 108.800 -0.066 0.000 2.212 84 G HA2 -0.298 3.691 3.960 0.049 0.000 0.266 84 G HA3 -0.298 3.691 3.960 0.049 0.000 0.266 84 G C -0.184 174.367 174.900 -0.581 0.000 0.978 84 G CA 0.362 45.283 45.100 -0.299 0.000 0.632 84 G HN 0.494 nan 8.290 nan 0.000 0.537 85 F N -0.303 119.640 119.950 -0.012 0.000 2.561 85 F HA 0.665 5.224 4.527 0.052 0.000 0.313 85 F C -0.029 175.665 175.800 -0.176 0.000 1.126 85 F CA -1.114 56.799 58.000 -0.146 0.000 0.918 85 F CB 1.964 40.817 39.000 -0.245 0.000 1.199 85 F HN 0.145 nan 8.300 nan 0.000 0.444 86 H N 2.068 121.057 119.070 -0.135 0.000 2.489 86 H HA 0.555 5.142 4.556 0.051 0.000 0.343 86 H C -1.657 173.509 175.328 -0.271 0.000 1.086 86 H CA -0.663 55.328 56.048 -0.095 0.000 1.198 86 H CB 1.044 30.804 29.762 -0.005 0.000 1.490 86 H HN 0.525 nan 8.280 nan 0.000 0.504 87 Y N 4.836 125.121 120.300 -0.025 0.000 2.335 87 Y HA 0.353 4.935 4.550 0.053 0.000 0.338 87 Y C -0.632 175.252 175.900 -0.027 0.000 0.977 87 Y CA -0.857 57.235 58.100 -0.013 0.000 1.114 87 Y CB 1.277 39.669 38.460 -0.113 0.000 1.182 87 Y HN 0.370 nan 8.280 nan 0.000 0.463 88 L N 4.667 125.950 121.223 0.099 0.000 2.319 88 L HA 0.572 4.942 4.340 0.049 0.000 0.281 88 L C -1.010 175.689 176.870 -0.283 0.000 1.005 88 L CA -1.012 53.744 54.840 -0.139 0.000 0.828 88 L CB 1.543 43.526 42.059 -0.126 0.000 1.227 88 L HN 0.357 nan 8.230 nan 0.000 0.415 89 V N 3.986 123.652 119.914 -0.413 0.000 2.333 89 V HA 0.413 4.563 4.120 0.049 0.000 0.274 89 V C -0.271 175.657 176.094 -0.277 0.000 1.028 89 V CA -0.237 61.867 62.300 -0.326 0.000 0.851 89 V CB 0.832 32.366 31.823 -0.482 0.000 1.000 89 V HN 0.378 nan 8.190 nan 0.000 0.456 90 F N 1.158 121.196 119.950 0.147 0.000 2.541 90 F HA 0.497 5.052 4.527 0.048 0.000 0.331 90 F C 0.761 176.812 175.800 0.418 0.000 1.057 90 F CA -1.159 56.984 58.000 0.239 0.000 0.975 90 F CB 0.781 39.869 39.000 0.146 0.000 1.246 90 F HN 0.378 nan 8.300 nan 0.000 0.484 91 D N 1.615 122.411 120.400 0.659 0.000 2.571 91 D HA 0.008 4.677 4.640 0.049 0.000 0.231 91 D C -0.251 176.242 176.300 0.321 0.000 1.133 91 D CA 0.244 54.536 54.000 0.487 0.000 0.862 91 D CB 0.586 41.590 40.800 0.341 0.000 1.179 91 D HN 0.215 nan 8.370 nan 0.000 0.474 92 L N 3.556 124.903 121.223 0.207 0.000 2.367 92 L HA 0.211 4.580 4.340 0.049 0.000 0.275 92 L C -0.386 176.537 176.870 0.088 0.000 1.129 92 L CA -0.207 54.707 54.840 0.123 0.000 0.839 92 L CB 1.002 43.093 42.059 0.054 0.000 1.133 92 L HN 0.216 nan 8.230 nan 0.000 0.453 93 V N 1.577 121.538 119.914 0.077 0.000 2.735 93 V HA 0.694 4.843 4.120 0.049 0.000 0.310 93 V C 0.297 176.417 176.094 0.042 0.000 1.061 93 V CA 0.265 62.599 62.300 0.056 0.000 0.913 93 V CB 1.393 33.250 31.823 0.057 0.000 1.005 93 V HN 0.864 nan 8.190 nan 0.000 0.428 94 T N -0.630 113.943 114.554 0.032 0.000 3.040 94 T HA 0.285 4.664 4.350 0.049 0.000 0.266 94 T C 1.334 176.048 174.700 0.024 0.000 1.005 94 T CA 0.735 62.850 62.100 0.025 0.000 0.906 94 T CB 0.449 69.325 68.868 0.014 0.000 1.082 94 T HN 1.172 nan 8.240 nan 0.000 0.531 95 G N 0.810 109.627 108.800 0.029 0.000 2.985 95 G HA2 0.497 4.487 3.960 0.049 0.000 0.209 95 G HA3 0.497 4.487 3.960 0.049 0.000 0.209 95 G C 1.011 175.933 174.900 0.037 0.000 1.165 95 G CA 0.080 45.198 45.100 0.030 0.000 0.776 95 G HN 1.001 nan 8.290 nan 0.000 0.541 96 G N 0.126 108.949 108.800 0.039 0.000 2.698 96 G HA2 -0.222 3.768 3.960 0.049 0.000 0.233 96 G HA3 -0.222 3.768 3.960 0.049 0.000 0.233 96 G C -0.327 174.604 174.900 0.052 0.000 1.352 96 G CA -0.321 44.806 45.100 0.045 0.000 0.879 96 G HN 0.476 nan 8.290 nan 0.000 0.567 97 E N -0.296 119.945 120.200 0.068 0.000 2.331 97 E HA 0.363 4.743 4.350 0.049 0.000 0.272 97 E C 1.446 178.106 176.600 0.100 0.000 1.036 97 E CA -0.470 55.978 56.400 0.081 0.000 0.864 97 E CB 1.482 31.247 29.700 0.108 0.000 1.035 97 E HN 0.527 nan 8.360 nan 0.000 0.408 98 L N 3.957 125.229 121.223 0.081 0.000 2.081 98 L HA -0.213 4.156 4.340 0.049 0.000 0.212 98 L C 1.761 178.675 176.870 0.073 0.000 1.080 98 L CA 1.690 56.571 54.840 0.068 0.000 0.754 98 L CB -0.554 41.520 42.059 0.025 0.000 0.893 98 L HN 0.720 nan 8.230 nan 0.000 0.433 99 F N 0.670 120.606 119.950 -0.024 0.000 2.063 99 F HA -0.321 4.237 4.527 0.053 0.000 0.298 99 F C 2.484 178.284 175.800 0.001 0.000 1.109 99 F CA 2.255 60.245 58.000 -0.018 0.000 1.212 99 F CB -0.281 38.708 39.000 -0.019 0.000 0.973 99 F HN 0.274 nan 8.300 nan 0.000 0.480 100 E N 0.271 120.552 120.200 0.136 0.000 2.150 100 E HA -0.197 4.182 4.350 0.049 0.000 0.193 100 E C 1.725 178.302 176.600 -0.038 0.000 0.985 100 E CA 1.521 57.941 56.400 0.033 0.000 0.814 100 E CB -0.514 29.265 29.700 0.130 0.000 0.752 100 E HN 0.539 nan 8.360 nan 0.000 0.466 101 D N -0.635 119.773 120.400 0.013 0.000 2.144 101 D HA -0.093 4.577 4.640 0.049 0.000 0.200 101 D C 1.761 178.099 176.300 0.063 0.000 0.978 101 D CA 1.156 55.188 54.000 0.053 0.000 0.833 101 D CB -0.021 40.857 40.800 0.130 0.000 0.961 101 D HN 0.284 nan 8.370 nan 0.000 0.470 102 I N -0.456 120.100 120.570 -0.024 0.000 2.179 102 I HA -0.230 3.969 4.170 0.049 0.000 0.242 102 I C 2.366 178.394 176.117 -0.149 0.000 1.088 102 I CA 0.514 61.761 61.300 -0.088 0.000 1.357 102 I CB -0.244 37.616 38.000 -0.234 0.000 1.051 102 I HN -0.031 nan 8.210 nan 0.000 0.409 103 V N 1.139 120.882 119.914 -0.285 0.000 2.332 103 V HA -0.322 3.828 4.120 0.049 0.000 0.248 103 V C 2.732 178.755 176.094 -0.119 0.000 1.055 103 V CA 2.119 64.272 62.300 -0.246 0.000 1.038 103 V CB -1.017 30.612 31.823 -0.325 0.000 0.651 103 V HN 0.515 nan 8.190 nan 0.000 0.450 104 A N -0.225 122.543 122.820 -0.086 0.000 1.933 104 A HA -0.194 4.156 4.320 0.049 0.000 0.218 104 A C 2.317 179.862 177.584 -0.066 0.000 1.175 104 A CA 1.744 53.748 52.037 -0.056 0.000 0.628 104 A CB -0.394 18.585 19.000 -0.035 0.000 0.814 104 A HN 0.537 nan 8.150 nan 0.000 0.444 105 R N -2.080 118.383 120.500 -0.061 0.000 2.300 105 R HA 0.160 4.529 4.340 0.049 0.000 0.199 105 R C 1.075 177.269 176.300 -0.177 0.000 0.920 105 R CA 0.637 56.673 56.100 -0.107 0.000 1.046 105 R CB 0.055 30.315 30.300 -0.066 0.000 0.984 105 R HN 0.729 nan 8.270 nan 0.000 0.493 106 E N -1.330 118.805 120.200 -0.108 0.000 4.540 106 E HA -0.326 4.054 4.350 0.049 0.000 0.175 106 E C -0.852 175.775 176.600 0.046 0.000 1.236 106 E CA 2.107 58.474 56.400 -0.055 0.000 2.396 106 E CB -0.802 28.861 29.700 -0.063 0.000 1.797 106 E HN 0.377 nan 8.360 nan 0.000 0.437 107 Y N -2.847 117.460 120.300 0.012 0.000 2.713 107 Y HA 0.689 5.268 4.550 0.049 0.000 0.335 107 Y C -1.352 174.666 175.900 0.197 0.000 1.222 107 Y CA -1.374 56.741 58.100 0.025 0.000 1.061 107 Y CB 0.482 38.883 38.460 -0.098 0.000 1.314 107 Y HN -0.041 nan 8.280 nan 0.000 0.453 108 Y N 1.553 121.924 120.300 0.119 0.000 2.387 108 Y HA 0.533 5.113 4.550 0.050 0.000 0.330 108 Y C 0.773 176.772 175.900 0.165 0.000 1.133 108 Y CA -1.379 56.758 58.100 0.063 0.000 1.152 108 Y CB 1.817 40.311 38.460 0.056 0.000 1.215 108 Y HN 0.845 nan 8.280 nan 0.000 0.466 109 S N 1.113 116.928 115.700 0.192 0.000 2.563 109 S HA -0.021 4.478 4.470 0.049 0.000 0.269 109 S C 0.940 175.654 174.600 0.191 0.000 1.364 109 S CA -0.148 58.145 58.200 0.155 0.000 1.010 109 S CB 0.579 63.807 63.200 0.047 0.000 0.877 109 S HN 0.757 nan 8.310 nan 0.000 0.549 110 E N 1.388 121.696 120.200 0.181 0.000 2.072 110 E HA -0.127 4.252 4.350 0.049 0.000 0.191 110 E C 2.477 179.123 176.600 0.076 0.000 0.985 110 E CA 1.165 57.736 56.400 0.284 0.000 0.801 110 E CB -0.561 29.358 29.700 0.365 0.000 0.750 110 E HN 0.821 nan 8.360 nan 0.000 0.452 111 A N 2.019 124.834 122.820 -0.008 0.000 1.892 111 A HA -0.266 4.083 4.320 0.049 0.000 0.218 111 A C 1.764 179.320 177.584 -0.046 0.000 1.188 111 A CA 2.128 54.109 52.037 -0.092 0.000 0.631 111 A CB -0.482 18.469 19.000 -0.080 0.000 0.822 111 A HN 0.118 nan 8.150 nan 0.000 0.447 112 D N -0.465 119.947 120.400 0.020 0.000 2.149 112 D HA 0.074 4.744 4.640 0.049 0.000 0.201 112 D C 2.229 178.699 176.300 0.284 0.000 0.972 112 D CA 1.318 55.363 54.000 0.075 0.000 0.835 112 D CB -0.423 40.311 40.800 -0.110 0.000 0.966 112 D HN 0.429 nan 8.370 nan 0.000 0.476 113 A N 0.460 123.475 122.820 0.325 0.000 1.898 113 A HA -0.154 4.195 4.320 0.049 0.000 0.216 113 A C 2.322 180.038 177.584 0.221 0.000 1.181 113 A CA 1.952 54.201 52.037 0.353 0.000 0.620 113 A CB -0.693 18.547 19.000 0.401 0.000 0.819 113 A HN 0.216 nan 8.150 nan 0.000 0.442 114 S N -1.310 114.343 115.700 -0.078 0.000 2.368 114 S HA -0.247 4.253 4.470 0.049 0.000 0.225 114 S C 2.028 176.570 174.600 -0.096 0.000 1.030 114 S CA 1.867 59.807 58.200 -0.433 0.000 0.999 114 S CB -0.514 62.044 63.200 -1.070 0.000 0.844 114 S HN 0.786 nan 8.310 nan 0.000 0.459 115 H N -0.049 118.954 119.070 -0.112 0.000 2.387 115 H HA -0.040 4.546 4.556 0.049 0.000 0.299 115 H C 2.524 177.865 175.328 0.022 0.000 1.090 115 H CA 1.853 57.873 56.048 -0.046 0.000 1.332 115 H CB -0.934 28.802 29.762 -0.042 0.000 1.386 115 H HN 0.514 nan 8.280 nan 0.000 0.516 116 C N -0.575 118.764 119.300 0.065 0.000 2.462 116 C HA -0.071 4.419 4.460 0.049 0.000 0.278 116 C C 2.765 177.751 174.990 -0.007 0.000 1.253 116 C CA 0.979 60.018 59.018 0.036 0.000 1.713 116 C CB -1.355 26.490 27.740 0.176 0.000 2.049 116 C HN 0.686 nan 8.230 nan 0.000 0.477 117 I N 0.962 121.559 120.570 0.046 0.000 2.394 117 I HA -0.170 4.030 4.170 0.049 0.000 0.251 117 I C 2.552 178.682 176.117 0.021 0.000 1.136 117 I CA 1.649 62.980 61.300 0.051 0.000 1.425 117 I CB -0.732 37.352 38.000 0.140 0.000 1.079 117 I HN 0.523 nan 8.210 nan 0.000 0.425 118 Q N -0.135 119.663 119.800 -0.003 0.000 2.096 118 Q HA -0.291 4.078 4.340 0.049 0.000 0.204 118 Q C 2.161 178.138 176.000 -0.039 0.000 0.982 118 Q CA 1.963 57.756 55.803 -0.017 0.000 0.850 118 Q CB -0.086 28.630 28.738 -0.035 0.000 0.901 118 Q HN 0.611 nan 8.270 nan 0.000 0.422 119 Q N -0.087 119.658 119.800 -0.091 0.000 2.119 119 Q HA -0.109 4.261 4.340 0.049 0.000 0.201 119 Q C 2.122 178.103 176.000 -0.032 0.000 0.972 119 Q CA 1.344 57.108 55.803 -0.064 0.000 0.847 119 Q CB -0.019 28.650 28.738 -0.114 0.000 0.903 119 Q HN 0.460 nan 8.270 nan 0.000 0.433 120 I N 0.551 121.096 120.570 -0.043 0.000 2.226 120 I HA -0.298 3.902 4.170 0.049 0.000 0.245 120 I C 2.071 178.149 176.117 -0.066 0.000 1.100 120 I CA 1.129 62.395 61.300 -0.056 0.000 1.374 120 I CB -0.211 37.756 38.000 -0.055 0.000 1.057 120 I HN 0.192 nan 8.210 nan 0.000 0.413 121 L N 0.093 121.293 121.223 -0.039 0.000 2.093 121 L HA -0.173 4.196 4.340 0.049 0.000 0.208 121 L C 2.653 179.491 176.870 -0.053 0.000 1.085 121 L CA 1.104 55.921 54.840 -0.038 0.000 0.755 121 L CB -0.586 41.477 42.059 0.006 0.000 0.904 121 L HN 0.231 nan 8.230 nan 0.000 0.435 122 E N 0.042 120.226 120.200 -0.027 0.000 2.110 122 E HA -0.201 4.179 4.350 0.049 0.000 0.193 122 E C 2.388 178.867 176.600 -0.202 0.000 0.988 122 E CA 1.678 58.062 56.400 -0.027 0.000 0.804 122 E CB -0.244 29.520 29.700 0.106 0.000 0.745 122 E HN 0.571 nan 8.360 nan 0.000 0.458 123 S N 0.531 116.126 115.700 -0.175 0.000 2.368 123 S HA -0.099 4.400 4.470 0.049 0.000 0.224 123 S C 2.288 176.778 174.600 -0.183 0.000 1.029 123 S CA 1.249 59.314 58.200 -0.225 0.000 0.988 123 S CB -0.575 62.577 63.200 -0.081 0.000 0.838 123 S HN 0.054 nan 8.310 nan 0.000 0.462 124 V N 2.909 122.700 119.914 -0.205 0.000 2.358 124 V HA -0.115 4.034 4.120 0.049 0.000 0.246 124 V C 2.763 178.585 176.094 -0.454 0.000 1.047 124 V CA 2.064 64.155 62.300 -0.348 0.000 1.035 124 V CB -1.332 30.289 31.823 -0.336 0.000 0.658 124 V HN 0.591 nan 8.190 nan 0.000 0.452 125 N N 0.022 118.576 118.700 -0.243 0.000 2.120 125 N HA -0.234 4.536 4.740 0.049 0.000 0.188 125 N C 1.850 177.326 175.510 -0.057 0.000 1.024 125 N CA 1.933 54.913 53.050 -0.116 0.000 0.852 125 N CB -0.299 38.173 38.487 -0.025 0.000 1.003 125 N HN 0.634 nan 8.380 nan 0.000 0.424 126 H N -0.752 118.199 119.070 -0.197 0.000 2.353 126 H HA -0.012 4.573 4.556 0.049 0.000 0.300 126 H C 1.978 177.275 175.328 -0.051 0.000 1.090 126 H CA 2.021 57.976 56.048 -0.154 0.000 1.327 126 H CB -0.601 28.939 29.762 -0.371 0.000 1.383 126 H HN 0.300 nan 8.280 nan 0.000 0.508 127 C N -0.078 119.220 119.300 -0.003 0.000 2.393 127 C HA -0.187 4.302 4.460 0.049 0.000 0.276 127 C C 2.549 177.607 174.990 0.112 0.000 1.215 127 C CA 1.543 60.604 59.018 0.072 0.000 1.743 127 C CB -1.175 26.649 27.740 0.141 0.000 2.044 127 C HN 0.724 nan 8.230 nan 0.000 0.464 128 H N -0.057 119.008 119.070 -0.008 0.000 2.353 128 H HA -0.074 4.511 4.556 0.048 0.000 0.300 128 H C 2.189 177.497 175.328 -0.034 0.000 1.090 128 H CA 1.060 57.103 56.048 -0.008 0.000 1.327 128 H CB -0.207 29.563 29.762 0.013 0.000 1.383 128 H HN 0.399 nan 8.280 nan 0.000 0.508 129 L N 0.748 122.009 121.223 0.063 0.000 2.189 129 L HA -0.197 4.173 4.340 0.049 0.000 0.214 129 L C 1.330 178.159 176.870 -0.068 0.000 1.097 129 L CA 0.895 55.724 54.840 -0.020 0.000 0.764 129 L CB -0.224 41.793 42.059 -0.070 0.000 0.900 129 L HN 0.405 nan 8.230 nan 0.000 0.436 130 N N -0.066 118.573 118.700 -0.101 0.000 2.268 130 N HA 0.070 4.839 4.740 0.049 0.000 0.204 130 N C 1.045 176.535 175.510 -0.033 0.000 1.124 130 N CA 0.830 53.824 53.050 -0.094 0.000 0.838 130 N CB 0.893 39.283 38.487 -0.162 0.000 0.994 130 N HN 0.367 nan 8.380 nan 0.000 0.489 131 G N 1.281 110.076 108.800 -0.007 0.000 2.198 131 G HA2 -0.222 3.768 3.960 0.049 0.000 0.257 131 G HA3 -0.222 3.768 3.960 0.049 0.000 0.257 131 G C -0.211 174.682 174.900 -0.012 0.000 1.042 131 G CA -0.115 44.977 45.100 -0.012 0.000 0.791 131 G HN 0.218 nan 8.290 nan 0.000 0.502 132 I N 0.244 120.838 120.570 0.041 0.000 2.433 132 I HA 0.498 4.697 4.170 0.049 0.000 0.292 132 I C 0.248 176.450 176.117 0.142 0.000 1.001 132 I CA -1.358 59.984 61.300 0.071 0.000 1.119 132 I CB 1.790 39.870 38.000 0.133 0.000 1.289 132 I HN -0.114 nan 8.210 nan 0.000 0.438 133 V N 5.540 125.485 119.914 0.052 0.000 2.384 133 V HA 0.258 4.407 4.120 0.049 0.000 0.287 133 V C 1.219 177.368 176.094 0.093 0.000 1.020 133 V CA -0.543 61.812 62.300 0.091 0.000 0.850 133 V CB 1.504 33.301 31.823 -0.043 0.000 0.987 133 V HN 0.759 nan 8.190 nan 0.000 0.436 134 H N 5.289 124.373 119.070 0.024 0.000 2.363 134 H HA 0.003 4.590 4.556 0.051 0.000 0.301 134 H C 1.468 176.722 175.328 -0.125 0.000 1.074 134 H CA 1.840 57.816 56.048 -0.121 0.000 1.354 134 H CB 0.379 29.984 29.762 -0.261 0.000 1.397 134 H HN 0.728 nan 8.280 nan 0.000 0.516 135 R N -0.659 119.897 120.500 0.093 0.000 3.922 135 R HA -0.183 4.187 4.340 0.049 0.000 0.447 135 R C -0.401 175.912 176.300 0.022 0.000 1.035 135 R CA 1.265 57.373 56.100 0.013 0.000 1.289 135 R CB -1.532 28.733 30.300 -0.058 0.000 1.906 135 R HN 0.314 nan 8.270 nan 0.000 0.540 136 D N 0.306 120.821 120.400 0.192 0.000 2.908 136 D HA 0.173 4.842 4.640 0.049 0.000 0.361 136 D C -0.564 175.746 176.300 0.016 0.000 1.416 136 D CA -0.242 53.809 54.000 0.086 0.000 0.796 136 D CB 0.364 41.156 40.800 -0.013 0.000 1.185 136 D HN -0.037 nan 8.370 nan 0.000 0.451 137 L N 2.186 123.351 121.223 -0.096 0.000 2.513 137 L HA 0.211 4.581 4.340 0.049 0.000 0.272 137 L C 0.565 177.211 176.870 -0.374 0.000 1.187 137 L CA 1.027 55.699 54.840 -0.280 0.000 0.895 137 L CB -0.127 41.818 42.059 -0.190 0.000 1.147 137 L HN 0.327 nan 8.230 nan 0.000 0.483 138 K N 3.017 123.157 120.400 -0.434 0.000 2.660 138 K HA 0.370 4.719 4.320 0.049 0.000 0.285 138 K C -2.783 173.639 176.600 -0.297 0.000 0.997 138 K CA -1.298 54.592 56.287 -0.663 0.000 0.861 138 K CB 0.884 32.744 32.500 -1.067 0.000 1.469 138 K HN -0.078 nan 8.250 nan 0.000 0.395 139 P HA -0.117 nan 4.420 nan 0.000 0.220 139 P C 0.255 177.575 177.300 0.033 0.000 1.148 139 P CA 1.198 64.304 63.100 0.010 0.000 0.803 139 P CB 0.156 31.946 31.700 0.151 0.000 0.782 140 E N -0.831 119.346 120.200 -0.038 0.000 2.265 140 E HA -0.107 4.272 4.350 0.049 0.000 0.196 140 E C 0.994 177.544 176.600 -0.083 0.000 0.996 140 E CA 0.826 57.173 56.400 -0.088 0.000 0.832 140 E CB -0.650 28.918 29.700 -0.220 0.000 0.756 140 E HN 0.236 nan 8.360 nan 0.000 0.491 141 N N -0.186 118.447 118.700 -0.112 0.000 2.238 141 N HA 0.165 4.934 4.740 0.049 0.000 0.222 141 N C -0.846 174.603 175.510 -0.101 0.000 1.133 141 N CA 0.121 53.109 53.050 -0.104 0.000 0.854 141 N CB 0.614 39.028 38.487 -0.122 0.000 1.041 141 N HN 0.079 nan 8.380 nan 0.000 0.510 142 L N 1.068 122.249 121.223 -0.071 0.000 2.349 142 L HA 0.511 4.880 4.340 0.049 0.000 0.278 142 L C -0.645 176.222 176.870 -0.005 0.000 0.996 142 L CA -0.500 54.310 54.840 -0.050 0.000 0.825 142 L CB 2.014 44.036 42.059 -0.062 0.000 1.243 142 L HN -0.240 nan 8.230 nan 0.000 0.412 143 L N 4.259 125.487 121.223 0.008 0.000 2.334 143 L HA 0.571 4.940 4.340 0.049 0.000 0.276 143 L C -0.584 176.308 176.870 0.036 0.000 1.014 143 L CA -0.776 54.079 54.840 0.025 0.000 0.815 143 L CB 2.051 44.123 42.059 0.021 0.000 1.268 143 L HN 0.439 nan 8.230 nan 0.000 0.428 144 L N 2.123 123.372 121.223 0.043 0.000 2.265 144 L HA 0.339 4.709 4.340 0.049 0.000 0.288 144 L C 1.241 178.136 176.870 0.042 0.000 1.058 144 L CA -0.215 54.653 54.840 0.046 0.000 0.809 144 L CB 1.595 43.686 42.059 0.053 0.000 1.179 144 L HN 0.851 nan 8.230 nan 0.000 0.429 145 A N 2.745 125.590 122.820 0.042 0.000 1.972 145 A HA -0.052 4.298 4.320 0.049 0.000 0.219 145 A C 1.144 178.748 177.584 0.034 0.000 1.169 145 A CA 1.637 53.700 52.037 0.043 0.000 0.635 145 A CB -0.160 18.866 19.000 0.043 0.000 0.810 145 A HN 0.782 nan 8.150 nan 0.000 0.446 146 S N -2.958 112.759 115.700 0.027 0.000 2.752 146 S HA 0.480 4.979 4.470 0.049 0.000 0.284 146 S C -0.056 174.554 174.600 0.016 0.000 1.189 146 S CA -0.386 57.825 58.200 0.018 0.000 0.835 146 S CB 0.752 63.959 63.200 0.011 0.000 1.192 146 S HN 0.128 nan 8.310 nan 0.000 0.506 147 K N 0.712 121.116 120.400 0.007 0.000 2.444 147 K HA 0.223 4.573 4.320 0.049 0.000 0.193 147 K C 0.651 177.249 176.600 -0.004 0.000 1.024 147 K CA 0.148 56.437 56.287 0.003 0.000 1.077 147 K CB 0.083 32.582 32.500 -0.002 0.000 0.833 147 K HN 0.493 nan 8.250 nan 0.000 0.517 148 S N 1.431 117.130 115.700 -0.002 0.000 2.558 148 S HA -0.020 4.479 4.470 0.049 0.000 0.288 148 S C 1.007 175.601 174.600 -0.011 0.000 1.318 148 S CA -0.031 58.164 58.200 -0.008 0.000 1.056 148 S CB 0.640 63.839 63.200 -0.002 0.000 0.853 148 S HN 0.174 nan 8.310 nan 0.000 0.505 149 K N 3.200 123.585 120.400 -0.026 0.000 2.281 149 K HA -0.093 4.257 4.320 0.049 0.000 0.203 149 K C 1.592 178.178 176.600 -0.023 0.000 1.046 149 K CA 1.245 57.507 56.287 -0.042 0.000 0.938 149 K CB -0.245 32.218 32.500 -0.062 0.000 0.737 149 K HN 0.733 nan 8.250 nan 0.000 0.458 150 G N 0.297 109.093 108.800 -0.006 0.000 3.434 150 G HA2 0.279 4.268 3.960 0.049 0.000 0.258 150 G HA3 0.279 4.268 3.960 0.049 0.000 0.258 150 G C 0.030 174.964 174.900 0.056 0.000 1.128 150 G CA -0.187 44.929 45.100 0.026 0.000 0.792 150 G HN 0.230 nan 8.290 nan 0.000 0.539 151 A N 0.502 123.348 122.820 0.043 0.000 2.462 151 A HA 0.654 5.004 4.320 0.049 0.000 0.243 151 A C 0.989 178.605 177.584 0.054 0.000 1.076 151 A CA 0.298 52.360 52.037 0.042 0.000 0.773 151 A CB 0.285 19.306 19.000 0.034 0.000 1.010 151 A HN 1.016 nan 8.150 nan 0.000 0.493 152 A N 2.003 124.848 122.820 0.041 0.000 2.498 152 A HA 0.469 4.819 4.320 0.049 0.000 0.239 152 A C 0.255 177.857 177.584 0.031 0.000 1.068 152 A CA -0.178 51.875 52.037 0.028 0.000 0.766 152 A CB -0.165 18.848 19.000 0.021 0.000 1.003 152 A HN 1.108 nan 8.150 nan 0.000 0.497 153 V N 3.332 123.257 119.914 0.017 0.000 2.498 153 V HA 0.295 4.444 4.120 0.049 0.000 0.279 153 V C 0.312 176.422 176.094 0.027 0.000 1.048 153 V CA -0.121 62.192 62.300 0.021 0.000 0.967 153 V CB 0.906 32.732 31.823 0.006 0.000 0.988 153 V HN 0.847 nan 8.190 nan 0.000 0.473 154 K N 4.074 124.495 120.400 0.035 0.000 2.463 154 K HA 0.480 4.830 4.320 0.049 0.000 0.255 154 K C -1.104 175.523 176.600 0.046 0.000 0.942 154 K CA -0.980 55.341 56.287 0.057 0.000 0.814 154 K CB 2.327 34.871 32.500 0.073 0.000 1.122 154 K HN 0.452 nan 8.250 nan 0.000 0.425 155 L N 3.002 124.259 121.223 0.058 0.000 2.455 155 L HA 0.293 4.662 4.340 0.049 0.000 0.272 155 L C -0.431 176.549 176.870 0.185 0.000 1.174 155 L CA 0.835 55.690 54.840 0.025 0.000 0.869 155 L CB 0.402 42.456 42.059 -0.008 0.000 1.130 155 L HN 0.860 nan 8.230 nan 0.000 0.474 156 A N 3.127 125.999 122.820 0.087 0.000 2.486 156 A HA 0.604 4.953 4.320 0.049 0.000 0.277 156 A C -0.464 177.186 177.584 0.110 0.000 1.282 156 A CA -0.229 51.912 52.037 0.174 0.000 0.784 156 A CB 0.662 19.675 19.000 0.021 0.000 1.350 156 A HN 0.755 nan 8.150 nan 0.000 0.454 157 D N -1.086 119.375 120.400 0.102 0.000 2.848 157 D HA -0.133 4.536 4.640 0.049 0.000 0.245 157 D C -0.526 175.686 176.300 -0.148 0.000 1.122 157 D CA 0.695 54.696 54.000 0.002 0.000 0.769 157 D CB -0.964 39.813 40.800 -0.037 0.000 1.025 157 D HN 0.461 nan 8.370 nan 0.000 0.423 158 F N -0.059 119.823 119.950 -0.114 0.000 2.725 158 F HA 0.161 4.716 4.527 0.048 0.000 0.303 158 F C 2.422 178.100 175.800 -0.204 0.000 1.167 158 F CA 0.368 58.230 58.000 -0.230 0.000 1.403 158 F CB 0.368 39.327 39.000 -0.069 0.000 1.077 158 F HN 0.270 nan 8.300 nan 0.000 0.537 159 G N -0.095 108.670 108.800 -0.059 0.000 2.470 159 G HA2 -0.178 3.811 3.960 0.049 0.000 0.220 159 G HA3 -0.178 3.811 3.960 0.049 0.000 0.220 159 G C 1.447 176.291 174.900 -0.093 0.000 1.121 159 G CA 0.549 45.618 45.100 -0.051 0.000 0.766 159 G HN 0.424 nan 8.290 nan 0.000 0.553 160 L N 0.231 121.343 121.223 -0.186 0.000 2.693 160 L HA 0.390 4.760 4.340 0.049 0.000 0.235 160 L C 1.596 178.355 176.870 -0.185 0.000 1.127 160 L CA -0.465 54.274 54.840 -0.168 0.000 0.914 160 L CB 0.205 42.162 42.059 -0.170 0.000 1.193 160 L HN 0.203 nan 8.230 nan 0.000 0.502 161 A N 1.566 124.264 122.820 -0.204 0.000 2.466 161 A HA 0.428 4.777 4.320 0.049 0.000 0.238 161 A C -0.034 177.497 177.584 -0.089 0.000 1.074 161 A CA 0.067 52.028 52.037 -0.125 0.000 0.774 161 A CB 0.045 19.077 19.000 0.054 0.000 1.015 161 A HN 0.344 nan 8.150 nan 0.000 0.498 162 I N -1.992 118.508 120.570 -0.118 0.000 2.934 162 I HA 0.667 4.866 4.170 0.049 0.000 0.306 162 I C -0.707 175.301 176.117 -0.182 0.000 1.110 162 I CA -0.885 60.296 61.300 -0.199 0.000 1.019 162 I CB 2.274 40.031 38.000 -0.406 0.000 1.227 162 I HN 0.600 nan 8.210 nan 0.000 0.434 163 E N 3.531 123.626 120.200 -0.175 0.000 2.156 163 E HA 0.531 4.911 4.350 0.049 0.000 0.279 163 E C -0.693 175.801 176.600 -0.177 0.000 0.965 163 E CA -0.814 55.509 56.400 -0.128 0.000 0.789 163 E CB 2.326 31.985 29.700 -0.068 0.000 1.098 163 E HN 0.573 nan 8.360 nan 0.000 0.397 164 V N 0.159 119.984 119.914 -0.150 0.000 2.919 164 V HA 0.437 4.587 4.120 0.049 0.000 0.316 164 V C -0.652 175.425 176.094 -0.029 0.000 1.077 164 V CA -1.127 61.107 62.300 -0.110 0.000 0.977 164 V CB 2.004 33.738 31.823 -0.148 0.000 1.039 164 V HN 0.485 nan 8.190 nan 0.000 0.441 165 Q N 2.148 121.958 119.800 0.017 0.000 2.398 165 Q HA 0.495 4.865 4.340 0.049 0.000 0.251 165 Q C 0.848 176.858 176.000 0.017 0.000 0.999 165 Q CA 0.557 56.370 55.803 0.017 0.000 0.874 165 Q CB 0.845 29.600 28.738 0.028 0.000 1.215 165 Q HN 1.526 nan 8.270 nan 0.000 0.470 166 G N 4.270 113.074 108.800 0.006 0.000 2.634 166 G HA2 -0.330 3.659 3.960 0.049 0.000 0.309 166 G HA3 -0.330 3.659 3.960 0.049 0.000 0.309 166 G C 0.134 175.037 174.900 0.006 0.000 1.265 166 G CA 0.399 45.503 45.100 0.007 0.000 0.998 166 G HN 0.639 nan 8.290 nan 0.000 0.551 167 D N 1.880 122.288 120.400 0.013 0.000 2.358 167 D HA 0.160 4.830 4.640 0.049 0.000 0.224 167 D C 1.007 177.325 176.300 0.030 0.000 1.123 167 D CA 0.273 54.283 54.000 0.015 0.000 0.833 167 D CB 0.163 40.973 40.800 0.017 0.000 0.946 167 D HN 0.524 nan 8.370 nan 0.000 0.505 168 Q N 0.899 120.722 119.800 0.038 0.000 2.313 168 Q HA 0.205 4.574 4.340 0.049 0.000 0.266 168 Q C 0.164 176.215 176.000 0.085 0.000 0.989 168 Q CA 0.430 56.261 55.803 0.046 0.000 0.890 168 Q CB 1.160 29.923 28.738 0.043 0.000 1.200 168 Q HN 0.144 nan 8.270 nan 0.000 0.396 169 Q N 0.377 120.202 119.800 0.042 0.000 2.351 169 Q HA 0.843 5.213 4.340 0.049 0.000 0.273 169 Q C -1.238 174.644 176.000 -0.196 0.000 1.077 169 Q CA -0.759 55.058 55.803 0.024 0.000 0.843 169 Q CB 2.284 31.046 28.738 0.041 0.000 1.367 169 Q HN 0.708 nan 8.270 nan 0.000 0.449 170 A N 0.674 123.156 122.820 -0.565 0.000 2.564 170 A HA 0.405 4.754 4.320 0.049 0.000 0.291 170 A C -2.241 174.825 177.584 -0.863 0.000 1.102 170 A CA -0.721 50.859 52.037 -0.761 0.000 0.660 170 A CB 0.851 19.238 19.000 -1.021 0.000 1.283 170 A HN 0.806 nan 8.150 nan 0.000 0.430 171 W N 2.099 122.996 121.300 -0.672 0.000 2.585 171 W HA 0.419 5.106 4.660 0.046 0.000 0.337 171 W C -1.416 174.788 176.519 -0.525 0.000 1.226 171 W CA -0.155 56.921 57.345 -0.449 0.000 1.463 171 W CB 0.263 29.617 29.460 -0.177 0.000 1.458 171 W HN 0.519 nan 8.180 nan 0.000 0.458 172 F N 3.812 123.172 119.950 -0.983 0.000 2.727 172 F HA 0.300 4.855 4.527 0.047 0.000 0.302 172 F C 1.332 176.702 175.800 -0.716 0.000 1.097 172 F CA 0.856 58.412 58.000 -0.741 0.000 1.330 172 F CB -0.343 38.255 39.000 -0.670 0.000 1.084 172 F HN 0.475 nan 8.300 nan 0.000 0.578 173 G N 0.156 108.179 108.800 -1.294 0.000 2.617 173 G HA2 -0.156 3.834 3.960 0.049 0.000 0.686 173 G HA3 -0.156 3.834 3.960 0.049 0.000 0.686 173 G C -1.101 173.459 174.900 -0.567 0.000 1.214 173 G CA -1.307 43.302 45.100 -0.818 0.000 0.796 173 G HN 0.008 nan 8.290 nan 0.000 0.654 174 F N 1.899 121.758 119.950 -0.152 0.000 2.434 174 F HA 0.602 5.156 4.527 0.045 0.000 0.358 174 F C 0.625 176.417 175.800 -0.013 0.000 1.136 174 F CA 0.911 58.935 58.000 0.041 0.000 1.157 174 F CB 0.234 39.379 39.000 0.241 0.000 1.167 174 F HN 1.215 nan 8.300 nan 0.000 0.539 175 A N 4.251 126.886 122.820 -0.309 0.000 2.547 175 A HA 0.846 5.195 4.320 0.049 0.000 0.297 175 A C -0.333 177.080 177.584 -0.285 0.000 1.056 175 A CA 0.014 51.941 52.037 -0.183 0.000 0.688 175 A CB 1.091 20.040 19.000 -0.086 0.000 1.282 175 A HN 1.483 nan 8.150 nan 0.000 0.400 176 G N -0.372 108.324 108.800 -0.173 0.000 2.302 176 G HA2 0.506 4.496 3.960 0.049 0.000 0.264 176 G HA3 0.506 4.496 3.960 0.049 0.000 0.264 176 G C -0.810 174.074 174.900 -0.027 0.000 1.335 176 G CA 0.089 45.116 45.100 -0.122 0.000 0.982 176 G HN 1.297 nan 8.290 nan 0.000 0.473 177 T N 2.460 117.048 114.554 0.056 0.000 2.812 177 T HA 0.576 4.956 4.350 0.049 0.000 0.282 177 T C -1.597 173.280 174.700 0.296 0.000 0.990 177 T CA -0.828 61.379 62.100 0.178 0.000 0.960 177 T CB 2.383 71.357 68.868 0.176 0.000 0.948 177 T HN 0.227 nan 8.240 nan 0.000 0.438 178 P HA -0.174 nan 4.420 nan 0.000 0.217 178 P C 1.729 179.261 177.300 0.387 0.000 1.162 178 P CA 1.255 64.606 63.100 0.417 0.000 0.901 178 P CB -0.015 31.904 31.700 0.364 0.000 0.793 179 G N -2.793 106.224 108.800 0.362 0.000 2.509 179 G HA2 -0.213 3.777 3.960 0.049 0.000 0.218 179 G HA3 -0.213 3.777 3.960 0.049 0.000 0.218 179 G C 0.720 175.607 174.900 -0.022 0.000 1.124 179 G CA 0.484 45.702 45.100 0.196 0.000 0.776 179 G HN 0.314 nan 8.290 nan 0.000 0.547 180 Y N -0.279 120.176 120.300 0.258 0.000 2.444 180 Y HA 0.415 4.993 4.550 0.048 0.000 0.249 180 Y C 1.269 177.294 175.900 0.208 0.000 1.134 180 Y CA -0.796 57.451 58.100 0.245 0.000 1.261 180 Y CB 0.286 38.834 38.460 0.147 0.000 1.143 180 Y HN -0.072 nan 8.280 nan 0.000 0.523 181 L N 1.656 122.987 121.223 0.180 0.000 2.490 181 L HA 0.032 4.402 4.340 0.049 0.000 0.274 181 L C 0.846 177.515 176.870 -0.334 0.000 1.201 181 L CA -0.138 54.642 54.840 -0.101 0.000 0.869 181 L CB 0.464 42.390 42.059 -0.221 0.000 1.123 181 L HN 0.194 nan 8.230 nan 0.000 0.484 182 S N 2.623 118.013 115.700 -0.517 0.000 2.617 182 S HA 0.294 4.794 4.470 0.049 0.000 0.269 182 S C -1.896 172.204 174.600 -0.835 0.000 1.292 182 S CA -1.302 56.317 58.200 -0.969 0.000 1.010 182 S CB 1.315 64.184 63.200 -0.552 0.000 0.944 182 S HN 0.396 nan 8.310 nan 0.000 0.536 183 P HA -0.175 nan 4.420 nan 0.000 0.216 183 P C 1.632 178.722 177.300 -0.351 0.000 1.150 183 P CA 1.363 64.098 63.100 -0.608 0.000 0.837 183 P CB -0.068 31.280 31.700 -0.585 0.000 0.786 184 E N -0.180 119.848 120.200 -0.287 0.000 2.106 184 E HA -0.102 4.277 4.350 0.049 0.000 0.192 184 E C 1.882 178.464 176.600 -0.030 0.000 0.984 184 E CA 1.297 57.633 56.400 -0.107 0.000 0.806 184 E CB -1.432 28.260 29.700 -0.013 0.000 0.750 184 E HN 0.096 nan 8.360 nan 0.000 0.458 185 V N 1.951 121.762 119.914 -0.173 0.000 2.358 185 V HA -0.210 3.939 4.120 0.049 0.000 0.246 185 V C 2.666 178.782 176.094 0.036 0.000 1.047 185 V CA 1.385 63.627 62.300 -0.096 0.000 1.035 185 V CB -0.540 30.977 31.823 -0.510 0.000 0.658 185 V HN 0.192 nan 8.190 nan 0.000 0.452 186 L N -0.559 120.571 121.223 -0.154 0.000 2.141 186 L HA -0.105 4.264 4.340 0.049 0.000 0.209 186 L C 2.579 179.398 176.870 -0.084 0.000 1.094 186 L CA 1.364 56.127 54.840 -0.130 0.000 0.763 186 L CB -0.489 41.388 42.059 -0.304 0.000 0.908 186 L HN 0.231 nan 8.230 nan 0.000 0.437 187 R N 0.108 120.548 120.500 -0.101 0.000 2.299 187 R HA -0.012 4.358 4.340 0.049 0.000 0.197 187 R C 0.080 176.290 176.300 -0.150 0.000 0.971 187 R CA -0.001 56.032 56.100 -0.110 0.000 1.030 187 R CB 0.240 30.478 30.300 -0.103 0.000 0.932 187 R HN 0.094 nan 8.270 nan 0.000 0.477 188 K N 0.994 121.302 120.400 -0.152 0.000 3.167 188 K HA -0.134 4.215 4.320 0.049 0.000 0.272 188 K C -0.993 175.325 176.600 -0.470 0.000 1.137 188 K CA 0.777 56.724 56.287 -0.567 0.000 0.800 188 K CB -1.784 30.310 32.500 -0.678 0.000 1.253 188 K HN 0.227 nan 8.250 nan 0.000 0.497 189 D N 0.598 120.974 120.400 -0.039 0.000 2.340 189 D HA 0.353 5.023 4.640 0.049 0.000 0.251 189 D C -2.178 174.323 176.300 0.336 0.000 1.080 189 D CA -1.838 52.199 54.000 0.062 0.000 0.971 189 D CB 0.661 41.497 40.800 0.059 0.000 1.137 189 D HN -0.121 nan 8.370 nan 0.000 0.475 190 P HA 0.097 nan 4.420 nan 0.000 0.267 190 P C -0.916 176.528 177.300 0.241 0.000 1.200 190 P CA 0.354 63.546 63.100 0.154 0.000 0.772 190 P CB 0.093 31.801 31.700 0.013 0.000 0.855 191 Y N -0.454 119.919 120.300 0.122 0.000 2.744 191 Y HA 0.850 5.428 4.550 0.047 0.000 0.330 191 Y C 0.008 176.033 175.900 0.209 0.000 1.263 191 Y CA -0.881 57.301 58.100 0.136 0.000 1.065 191 Y CB 0.617 39.154 38.460 0.127 0.000 1.306 191 Y HN 0.639 nan 8.280 nan 0.000 0.459 192 G N 0.420 109.470 108.800 0.416 0.000 2.635 192 G HA2 0.182 4.172 3.960 0.049 0.000 0.194 192 G HA3 0.182 4.172 3.960 0.049 0.000 0.194 192 G C -0.535 174.430 174.900 0.109 0.000 1.198 192 G CA -0.685 44.551 45.100 0.227 0.000 0.972 192 G HN 0.553 nan 8.290 nan 0.000 0.520 193 K N 0.696 121.046 120.400 -0.084 0.000 2.152 193 K HA -0.050 4.299 4.320 0.049 0.000 0.206 193 K C -0.835 175.705 176.600 -0.101 0.000 1.048 193 K CA 1.929 57.995 56.287 -0.369 0.000 0.933 193 K CB -0.470 31.615 32.500 -0.692 0.000 0.721 193 K HN 0.131 nan 8.250 nan 0.000 0.447 194 P HA -0.142 nan 4.420 nan 0.000 0.225 194 P C 1.362 178.761 177.300 0.165 0.000 1.148 194 P CA 0.891 64.066 63.100 0.125 0.000 0.779 194 P CB -0.122 31.650 31.700 0.120 0.000 0.780 195 V N -2.426 117.566 119.914 0.129 0.000 2.469 195 V HA -0.232 3.917 4.120 0.049 0.000 0.251 195 V C 1.644 177.838 176.094 0.167 0.000 1.064 195 V CA 2.174 64.529 62.300 0.092 0.000 1.066 195 V CB -1.413 30.376 31.823 -0.057 0.000 0.667 195 V HN 0.011 nan 8.190 nan 0.000 0.461 196 D N -0.147 120.371 120.400 0.196 0.000 2.224 196 D HA -0.036 4.634 4.640 0.049 0.000 0.205 196 D C 2.148 178.549 176.300 0.170 0.000 0.965 196 D CA 1.279 55.392 54.000 0.188 0.000 0.852 196 D CB -0.113 40.839 40.800 0.252 0.000 0.947 196 D HN 0.383 nan 8.370 nan 0.000 0.494 197 M N -0.689 119.038 119.600 0.212 0.000 2.236 197 M HA -0.070 4.440 4.480 0.049 0.000 0.266 197 M C 2.069 178.464 176.300 0.158 0.000 1.070 197 M CA 0.513 55.911 55.300 0.163 0.000 1.137 197 M CB -0.945 31.758 32.600 0.172 0.000 1.378 197 M HN 0.259 nan 8.290 nan 0.000 0.426 198 W N 1.716 123.050 121.300 0.057 0.000 2.333 198 W HA -0.240 4.450 4.660 0.049 0.000 0.316 198 W C 2.193 178.755 176.519 0.070 0.000 1.215 198 W CA 2.582 59.956 57.345 0.048 0.000 1.278 198 W CB -0.514 28.960 29.460 0.024 0.000 1.154 198 W HN 0.253 nan 8.180 nan 0.000 0.486 199 A N 0.257 123.272 122.820 0.325 0.000 1.908 199 A HA -0.269 4.081 4.320 0.049 0.000 0.218 199 A C 2.162 179.826 177.584 0.134 0.000 1.181 199 A CA 2.104 54.307 52.037 0.278 0.000 0.627 199 A CB -1.554 17.578 19.000 0.220 0.000 0.818 199 A HN 0.399 nan 8.150 nan 0.000 0.445 200 C N -1.101 118.235 119.300 0.060 0.000 2.413 200 C HA -0.046 4.443 4.460 0.049 0.000 0.277 200 C C 2.969 177.943 174.990 -0.026 0.000 1.265 200 C CA 0.734 59.759 59.018 0.012 0.000 1.752 200 C CB -1.645 26.099 27.740 0.006 0.000 1.998 200 C HN 0.726 nan 8.230 nan 0.000 0.489 201 G N -0.032 108.702 108.800 -0.110 0.000 2.408 201 G HA2 -0.129 3.861 3.960 0.049 0.000 0.217 201 G HA3 -0.129 3.861 3.960 0.049 0.000 0.217 201 G C 1.649 176.426 174.900 -0.205 0.000 1.150 201 G CA 1.220 46.192 45.100 -0.213 0.000 0.776 201 G HN 0.410 nan 8.290 nan 0.000 0.542 202 V N 1.122 120.922 119.914 -0.190 0.000 2.358 202 V HA -0.132 4.018 4.120 0.049 0.000 0.246 202 V C 2.763 178.891 176.094 0.057 0.000 1.047 202 V CA 1.445 63.678 62.300 -0.113 0.000 1.035 202 V CB -0.357 31.443 31.823 -0.038 0.000 0.658 202 V HN 0.387 nan 8.190 nan 0.000 0.452 203 I N -0.555 120.093 120.570 0.131 0.000 2.252 203 I HA -0.219 3.981 4.170 0.049 0.000 0.245 203 I C 2.385 178.534 176.117 0.054 0.000 1.102 203 I CA 1.193 62.567 61.300 0.123 0.000 1.385 203 I CB -0.378 37.667 38.000 0.075 0.000 1.064 203 I HN 0.300 nan 8.210 nan 0.000 0.414 204 L N 0.273 121.519 121.223 0.037 0.000 2.046 204 L HA -0.275 4.094 4.340 0.049 0.000 0.208 204 L C 2.459 179.364 176.870 0.059 0.000 1.077 204 L CA 1.918 56.779 54.840 0.034 0.000 0.747 204 L CB -1.016 41.047 42.059 0.006 0.000 0.896 204 L HN 0.239 nan 8.230 nan 0.000 0.432 205 Y N -0.219 120.056 120.300 -0.042 0.000 2.128 205 Y HA -0.278 4.302 4.550 0.050 0.000 0.284 205 Y C 2.402 178.270 175.900 -0.052 0.000 1.154 205 Y CA 2.192 60.316 58.100 0.039 0.000 1.149 205 Y CB -0.121 38.290 38.460 -0.083 0.000 0.976 205 Y HN 0.217 nan 8.280 nan 0.000 0.505 206 I N -0.279 120.387 120.570 0.161 0.000 2.286 206 I HA -0.341 3.858 4.170 0.049 0.000 0.248 206 I C 2.223 178.285 176.117 -0.092 0.000 1.115 206 I CA 1.178 62.497 61.300 0.031 0.000 1.392 206 I CB -0.438 37.600 38.000 0.063 0.000 1.065 206 I HN 0.277 nan 8.210 nan 0.000 0.418 207 L N 0.098 121.260 121.223 -0.103 0.000 2.079 207 L HA -0.225 4.144 4.340 0.049 0.000 0.210 207 L C 2.410 179.220 176.870 -0.100 0.000 1.081 207 L CA 1.380 56.112 54.840 -0.180 0.000 0.752 207 L CB -0.358 41.604 42.059 -0.162 0.000 0.896 207 L HN 0.299 nan 8.230 nan 0.000 0.433 208 L N -1.144 119.967 121.223 -0.187 0.000 2.209 208 L HA -0.048 4.322 4.340 0.049 0.000 0.207 208 L C 1.819 178.312 176.870 -0.628 0.000 1.094 208 L CA 0.568 55.208 54.840 -0.333 0.000 0.790 208 L CB 0.075 41.859 42.059 -0.459 0.000 0.932 208 L HN 0.234 nan 8.230 nan 0.000 0.447 209 V N -5.965 113.528 119.914 -0.700 0.000 3.411 209 V HA 0.543 4.692 4.120 0.049 0.000 0.287 209 V C 1.100 176.946 176.094 -0.413 0.000 1.543 209 V CA 0.282 62.077 62.300 -0.840 0.000 1.028 209 V CB 0.318 31.358 31.823 -1.304 0.000 0.840 209 V HN 0.327 nan 8.190 nan 0.000 0.435 210 G N 0.833 109.504 108.800 -0.215 0.000 2.143 210 G HA2 -0.266 3.724 3.960 0.049 0.000 0.249 210 G HA3 -0.266 3.724 3.960 0.049 0.000 0.249 210 G C -0.169 174.773 174.900 0.070 0.000 0.981 210 G CA 0.812 45.901 45.100 -0.018 0.000 0.665 210 G HN 1.799 nan 8.290 nan 0.000 0.528 211 Y N -1.947 118.392 120.300 0.065 0.000 2.597 211 Y HA 0.833 5.412 4.550 0.048 0.000 0.340 211 Y C -2.901 173.108 175.900 0.182 0.000 1.097 211 Y CA -3.102 55.050 58.100 0.086 0.000 1.037 211 Y CB 0.823 39.339 38.460 0.093 0.000 1.305 211 Y HN 0.065 nan 8.280 nan 0.000 0.463 212 P HA 0.252 nan 4.420 nan 0.000 0.276 212 P C -2.347 174.903 177.300 -0.083 0.000 1.244 212 P CA -1.803 61.341 63.100 0.073 0.000 0.801 212 P CB 1.583 33.279 31.700 -0.008 0.000 1.006 213 P HA 0.016 nan 4.420 nan 0.000 0.220 213 P C -0.225 176.530 177.300 -0.907 0.000 1.152 213 P CA 1.254 63.514 63.100 -1.400 0.000 0.812 213 P CB 0.100 30.512 31.700 -2.148 0.000 0.792 214 F N -0.429 119.471 119.950 -0.083 0.000 2.477 214 F HA 0.510 5.066 4.527 0.049 0.000 0.335 214 F C 0.027 175.972 175.800 0.242 0.000 1.130 214 F CA -0.946 57.095 58.000 0.067 0.000 0.948 214 F CB 1.302 40.350 39.000 0.081 0.000 1.154 214 F HN -0.038 nan 8.300 nan 0.000 0.439 215 W N 4.716 126.086 121.300 0.118 0.000 3.573 215 W HA 0.390 5.078 4.660 0.046 0.000 0.306 215 W C -2.348 174.198 176.519 0.046 0.000 1.227 215 W CA -0.534 56.853 57.345 0.070 0.000 1.212 215 W CB 2.226 31.718 29.460 0.054 0.000 1.331 215 W HN 0.529 nan 8.180 nan 0.000 0.524 216 D N 2.876 122.651 120.400 -1.043 0.000 2.803 216 D HA 0.050 4.720 4.640 0.049 0.000 0.218 216 D C 0.620 176.288 176.300 -1.052 0.000 1.245 216 D CA -0.216 53.313 54.000 -0.785 0.000 0.821 216 D CB 2.135 42.703 40.800 -0.387 0.000 1.626 216 D HN 0.353 nan 8.370 nan 0.000 0.487 217 E N 0.618 120.482 120.200 -0.561 0.000 2.106 217 E HA -0.104 4.276 4.350 0.049 0.000 0.192 217 E C 0.381 176.807 176.600 -0.290 0.000 0.984 217 E CA 0.864 57.064 56.400 -0.333 0.000 0.806 217 E CB -0.025 29.618 29.700 -0.095 0.000 0.750 217 E HN 0.405 nan 8.360 nan 0.000 0.458 218 D N 1.289 121.539 120.400 -0.251 0.000 2.344 218 D HA -0.036 4.633 4.640 0.049 0.000 0.253 218 D C 0.955 177.088 176.300 -0.278 0.000 1.255 218 D CA 0.129 54.013 54.000 -0.193 0.000 0.894 218 D CB 0.859 41.592 40.800 -0.111 0.000 1.067 218 D HN -0.060 nan 8.370 nan 0.000 0.492 219 Q N 3.019 122.636 119.800 -0.305 0.000 2.170 219 Q HA -0.273 4.096 4.340 0.049 0.000 0.203 219 Q C 1.196 176.901 176.000 -0.491 0.000 0.976 219 Q CA 1.252 56.761 55.803 -0.491 0.000 0.858 219 Q CB -0.039 28.427 28.738 -0.453 0.000 0.907 219 Q HN 0.733 nan 8.270 nan 0.000 0.433 220 H N 0.156 119.053 119.070 -0.288 0.000 2.352 220 H HA -0.066 4.519 4.556 0.048 0.000 0.299 220 H C 1.920 177.187 175.328 -0.100 0.000 1.097 220 H CA 2.051 58.021 56.048 -0.130 0.000 1.311 220 H CB 0.197 29.915 29.762 -0.072 0.000 1.377 220 H HN 0.126 nan 8.280 nan 0.000 0.504 221 R N -0.629 119.789 120.500 -0.137 0.000 2.075 221 R HA -0.091 4.279 4.340 0.049 0.000 0.232 221 R C 2.298 178.497 176.300 -0.169 0.000 1.126 221 R CA 1.162 57.170 56.100 -0.154 0.000 0.963 221 R CB -0.401 29.837 30.300 -0.105 0.000 0.858 221 R HN 0.294 nan 8.270 nan 0.000 0.435 222 L N 0.104 121.181 121.223 -0.243 0.000 1.990 222 L HA -0.235 4.134 4.340 0.049 0.000 0.213 222 L C 1.837 178.676 176.870 -0.051 0.000 1.072 222 L CA 1.860 56.577 54.840 -0.206 0.000 0.755 222 L CB -0.689 41.133 42.059 -0.394 0.000 0.889 222 L HN 0.115 nan 8.230 nan 0.000 0.432 223 Y N 0.175 120.388 120.300 -0.145 0.000 2.224 223 Y HA -0.214 4.363 4.550 0.046 0.000 0.289 223 Y C 2.743 178.519 175.900 -0.207 0.000 1.146 223 Y CA 1.314 59.320 58.100 -0.157 0.000 1.182 223 Y CB -1.062 37.333 38.460 -0.108 0.000 0.983 223 Y HN 0.435 nan 8.280 nan 0.000 0.524 224 Q N -0.181 119.563 119.800 -0.093 0.000 2.050 224 Q HA -0.241 4.128 4.340 0.049 0.000 0.202 224 Q C 2.206 178.159 176.000 -0.077 0.000 0.980 224 Q CA 1.758 57.481 55.803 -0.133 0.000 0.840 224 Q CB -0.274 28.350 28.738 -0.190 0.000 0.898 224 Q HN 0.590 nan 8.270 nan 0.000 0.424 225 Q N 0.249 120.024 119.800 -0.042 0.000 2.096 225 Q HA -0.168 4.201 4.340 0.049 0.000 0.204 225 Q C 2.107 178.071 176.000 -0.059 0.000 0.982 225 Q CA 1.201 57.025 55.803 0.035 0.000 0.850 225 Q CB -0.146 28.685 28.738 0.156 0.000 0.901 225 Q HN 0.419 nan 8.270 nan 0.000 0.422 226 I N 0.833 121.241 120.570 -0.271 0.000 2.142 226 I HA -0.305 3.894 4.170 0.049 0.000 0.240 226 I C 2.205 178.102 176.117 -0.367 0.000 1.078 226 I CA 1.323 62.251 61.300 -0.620 0.000 1.343 226 I CB -0.254 37.435 38.000 -0.519 0.000 1.046 226 I HN 0.132 nan 8.210 nan 0.000 0.405 227 K N 0.750 120.996 120.400 -0.256 0.000 2.160 227 K HA -0.175 4.174 4.320 0.049 0.000 0.206 227 K C 2.025 178.564 176.600 -0.103 0.000 1.047 227 K CA 1.578 57.745 56.287 -0.201 0.000 0.930 227 K CB -0.255 32.152 32.500 -0.155 0.000 0.720 227 K HN 0.358 nan 8.250 nan 0.000 0.450 228 A N 0.488 123.277 122.820 -0.051 0.000 2.167 228 A HA 0.129 4.478 4.320 0.049 0.000 0.214 228 A C 1.357 178.996 177.584 0.092 0.000 1.151 228 A CA 0.809 52.852 52.037 0.010 0.000 0.735 228 A CB -0.346 18.660 19.000 0.010 0.000 0.802 228 A HN 0.397 nan 8.150 nan 0.000 0.467 229 G N -1.109 107.797 108.800 0.175 0.000 2.295 229 G HA2 0.032 4.021 3.960 0.049 0.000 0.287 229 G HA3 0.032 4.021 3.960 0.049 0.000 0.287 229 G C 0.362 175.503 174.900 0.402 0.000 1.055 229 G CA 0.389 45.757 45.100 0.448 0.000 0.922 229 G HN 1.579 nan 8.290 nan 0.000 0.503 230 A N 0.344 123.392 122.820 0.380 0.000 3.004 230 A HA 0.665 5.014 4.320 0.049 0.000 0.286 230 A C 0.134 177.860 177.584 0.236 0.000 1.632 230 A CA 0.186 52.342 52.037 0.199 0.000 1.339 230 A CB -0.432 18.647 19.000 0.131 0.000 1.136 230 A HN 1.701 nan 8.150 nan 0.000 0.577 231 Y N -0.332 119.944 120.300 -0.041 0.000 2.576 231 Y HA 0.823 5.403 4.550 0.049 0.000 0.346 231 Y C -0.601 175.063 175.900 -0.393 0.000 1.018 231 Y CA -1.574 56.303 58.100 -0.372 0.000 1.050 231 Y CB 1.497 39.449 38.460 -0.847 0.000 1.280 231 Y HN 0.417 nan 8.280 nan 0.000 0.474 232 D N 0.369 120.519 120.400 -0.416 0.000 2.812 232 D HA 0.354 5.023 4.640 0.049 0.000 0.318 232 D C -1.766 174.133 176.300 -0.668 0.000 1.234 232 D CA -0.822 52.821 54.000 -0.596 0.000 0.989 232 D CB 0.986 41.593 40.800 -0.323 0.000 1.442 232 D HN 0.405 nan 8.370 nan 0.000 0.537 233 F N 0.482 120.220 119.950 -0.353 0.000 2.371 233 F HA 0.390 4.946 4.527 0.049 0.000 0.343 233 F C -2.116 173.542 175.800 -0.236 0.000 1.150 233 F CA -1.602 55.900 58.000 -0.831 0.000 1.220 233 F CB 1.104 39.521 39.000 -0.972 0.000 1.475 233 F HN -0.127 nan 8.300 nan 0.000 0.521 234 P HA 0.228 nan 4.420 nan 0.000 0.276 234 P C -0.172 177.335 177.300 0.345 0.000 1.244 234 P CA -0.248 63.010 63.100 0.264 0.000 0.801 234 P CB 1.312 33.152 31.700 0.233 0.000 1.006 235 S N 1.903 117.725 115.700 0.202 0.000 2.617 235 S HA 0.296 4.795 4.470 0.049 0.000 0.269 235 S C -1.114 173.562 174.600 0.126 0.000 1.292 235 S CA -0.829 57.465 58.200 0.157 0.000 1.010 235 S CB 0.230 63.490 63.200 0.100 0.000 0.944 235 S HN 0.501 nan 8.310 nan 0.000 0.536 236 P HA 0.013 nan 4.420 nan 0.000 0.239 236 P C 1.102 178.429 177.300 0.045 0.000 1.188 236 P CA 0.352 63.491 63.100 0.066 0.000 0.794 236 P CB 0.187 31.908 31.700 0.036 0.000 0.937 237 E N 0.018 120.236 120.200 0.031 0.000 2.118 237 E HA -0.200 4.179 4.350 0.049 0.000 0.195 237 E C 1.264 177.725 176.600 -0.232 0.000 0.992 237 E CA 1.158 57.475 56.400 -0.139 0.000 0.804 237 E CB -1.207 28.370 29.700 -0.204 0.000 0.741 237 E HN 0.361 nan 8.360 nan 0.000 0.458 238 W N 1.717 122.983 121.300 -0.057 0.000 3.047 238 W HA 0.058 4.747 4.660 0.048 0.000 0.250 238 W C 1.404 177.871 176.519 -0.088 0.000 1.314 238 W CA 0.303 57.593 57.345 -0.092 0.000 1.540 238 W CB 0.352 29.809 29.460 -0.005 0.000 1.127 238 W HN 0.001 nan 8.180 nan 0.000 0.679 239 D N -0.654 119.818 120.400 0.120 0.000 2.178 239 D HA -0.156 4.513 4.640 0.049 0.000 0.201 239 D C 2.166 178.483 176.300 0.027 0.000 0.980 239 D CA 2.096 56.139 54.000 0.071 0.000 0.842 239 D CB -0.737 40.093 40.800 0.049 0.000 0.948 239 D HN 0.193 nan 8.370 nan 0.000 0.472 240 T N -2.204 112.344 114.554 -0.010 0.000 3.060 240 T HA 0.156 4.535 4.350 0.049 0.000 0.249 240 T C 0.899 175.583 174.700 -0.028 0.000 1.079 240 T CA -0.287 61.801 62.100 -0.020 0.000 1.013 240 T CB 0.008 68.858 68.868 -0.030 0.000 0.975 240 T HN -0.194 nan 8.240 nan 0.000 0.518 241 V N 4.291 124.179 119.914 -0.044 0.000 2.572 241 V HA 0.283 4.432 4.120 0.049 0.000 0.291 241 V C 1.246 177.326 176.094 -0.023 0.000 1.039 241 V CA -0.586 61.686 62.300 -0.046 0.000 1.055 241 V CB 0.446 32.230 31.823 -0.064 0.000 0.969 241 V HN 0.695 nan 8.190 nan 0.000 0.482 242 T N 4.440 118.988 114.554 -0.010 0.000 2.932 242 T HA 0.138 4.517 4.350 0.049 0.000 0.312 242 T C -1.227 173.416 174.700 -0.096 0.000 1.071 242 T CA -1.113 60.983 62.100 -0.006 0.000 1.128 242 T CB 0.992 69.913 68.868 0.088 0.000 0.984 242 T HN 0.575 nan 8.240 nan 0.000 0.549 243 P HA -0.024 nan 4.420 nan 0.000 0.223 243 P C 0.973 178.198 177.300 -0.125 0.000 1.151 243 P CA 0.863 63.889 63.100 -0.124 0.000 0.787 243 P CB 0.150 31.812 31.700 -0.062 0.000 0.788 244 E N 0.603 120.774 120.200 -0.048 0.000 2.077 244 E HA -0.107 4.273 4.350 0.049 0.000 0.193 244 E C 2.296 178.751 176.600 -0.241 0.000 0.989 244 E CA 1.559 57.982 56.400 0.038 0.000 0.800 244 E CB -1.194 28.650 29.700 0.240 0.000 0.746 244 E HN 0.192 nan 8.360 nan 0.000 0.452 245 A N 1.300 123.717 122.820 -0.671 0.000 1.877 245 A HA -0.254 4.095 4.320 0.049 0.000 0.216 245 A C 1.911 179.074 177.584 -0.701 0.000 1.186 245 A CA 1.826 53.132 52.037 -1.217 0.000 0.620 245 A CB -0.400 17.942 19.000 -1.098 0.000 0.822 245 A HN 0.123 nan 8.150 nan 0.000 0.443 246 K N -0.563 119.494 120.400 -0.572 0.000 2.097 246 K HA -0.194 4.155 4.320 0.049 0.000 0.206 246 K C 1.791 178.205 176.600 -0.311 0.000 1.049 246 K CA 1.587 57.448 56.287 -0.710 0.000 0.933 246 K CB -0.265 31.585 32.500 -1.082 0.000 0.717 246 K HN 0.636 nan 8.250 nan 0.000 0.442 247 D N 0.818 121.097 120.400 -0.202 0.000 2.117 247 D HA -0.173 4.497 4.640 0.049 0.000 0.197 247 D C 1.820 178.086 176.300 -0.056 0.000 0.987 247 D CA 0.648 54.628 54.000 -0.032 0.000 0.829 247 D CB 0.066 40.918 40.800 0.086 0.000 0.961 247 D HN 0.007 nan 8.370 nan 0.000 0.460 248 L N 0.454 121.507 121.223 -0.283 0.000 2.046 248 L HA -0.031 4.338 4.340 0.049 0.000 0.208 248 L C 2.033 178.765 176.870 -0.230 0.000 1.077 248 L CA 1.483 56.044 54.840 -0.466 0.000 0.747 248 L CB -0.603 40.978 42.059 -0.797 0.000 0.896 248 L HN 0.237 nan 8.230 nan 0.000 0.432 249 I N -0.143 120.305 120.570 -0.204 0.000 2.163 249 I HA -0.332 3.868 4.170 0.049 0.000 0.243 249 I C 2.152 178.246 176.117 -0.039 0.000 1.085 249 I CA 1.246 62.485 61.300 -0.101 0.000 1.347 249 I CB -0.594 37.420 38.000 0.025 0.000 1.044 249 I HN 0.379 nan 8.210 nan 0.000 0.408 250 N N 1.287 120.041 118.700 0.091 0.000 2.061 250 N HA -0.206 4.563 4.740 0.049 0.000 0.193 250 N C 1.737 177.298 175.510 0.085 0.000 1.030 250 N CA 1.479 54.629 53.050 0.165 0.000 0.856 250 N CB -0.289 38.304 38.487 0.176 0.000 1.023 250 N HN 0.397 nan 8.380 nan 0.000 0.424 251 K N 0.016 120.444 120.400 0.046 0.000 2.217 251 K HA 0.080 4.430 4.320 0.049 0.000 0.202 251 K C 1.991 178.616 176.600 0.042 0.000 1.051 251 K CA 0.715 57.038 56.287 0.061 0.000 0.952 251 K CB 0.001 32.547 32.500 0.077 0.000 0.736 251 K HN 0.214 nan 8.250 nan 0.000 0.453 252 M N 0.242 119.826 119.600 -0.026 0.000 2.248 252 M HA -0.027 4.483 4.480 0.049 0.000 0.265 252 M C 1.012 177.228 176.300 -0.140 0.000 1.079 252 M CA 1.074 56.340 55.300 -0.056 0.000 1.150 252 M CB 0.173 32.705 32.600 -0.114 0.000 1.366 252 M HN 0.009 nan 8.290 nan 0.000 0.433 253 L N 1.000 122.053 121.223 -0.283 0.000 2.998 253 L HA 0.152 4.521 4.340 0.049 0.000 0.234 253 L C -0.277 176.618 176.870 0.042 0.000 1.350 253 L CA -0.250 54.235 54.840 -0.592 0.000 1.202 253 L CB -0.806 40.726 42.059 -0.878 0.000 1.583 253 L HN 0.040 nan 8.230 nan 0.000 0.456 254 T N 0.021 114.717 114.554 0.235 0.000 2.767 254 T HA 0.300 4.680 4.350 0.049 0.000 0.288 254 T C 1.591 176.557 174.700 0.443 0.000 0.963 254 T CA -0.329 61.956 62.100 0.308 0.000 1.019 254 T CB 1.795 70.781 68.868 0.197 0.000 0.923 254 T HN 0.170 nan 8.240 nan 0.000 0.468 255 I N 2.269 123.057 120.570 0.364 0.000 2.252 255 I HA -0.081 4.118 4.170 0.049 0.000 0.245 255 I C 1.516 177.693 176.117 0.102 0.000 1.102 255 I CA 0.687 62.111 61.300 0.206 0.000 1.385 255 I CB -0.004 38.065 38.000 0.116 0.000 1.064 255 I HN 0.493 nan 8.210 nan 0.000 0.414 256 N N 2.223 120.989 118.700 0.110 0.000 2.405 256 N HA 0.037 4.806 4.740 0.049 0.000 0.260 256 N C -1.715 173.854 175.510 0.098 0.000 1.152 256 N CA -1.815 51.282 53.050 0.078 0.000 0.948 256 N CB 1.086 39.614 38.487 0.069 0.000 1.111 256 N HN -0.018 nan 8.380 nan 0.000 0.485 257 P HA -0.042 nan 4.420 nan 0.000 0.223 257 P C 0.676 178.031 177.300 0.093 0.000 1.151 257 P CA 0.686 63.847 63.100 0.101 0.000 0.787 257 P CB 0.198 31.949 31.700 0.085 0.000 0.788 258 A N 0.410 123.275 122.820 0.075 0.000 2.014 258 A HA -0.081 4.268 4.320 0.049 0.000 0.218 258 A C 2.081 179.709 177.584 0.072 0.000 1.163 258 A CA 1.212 53.289 52.037 0.067 0.000 0.652 258 A CB -0.736 18.295 19.000 0.053 0.000 0.808 258 A HN 0.155 nan 8.150 nan 0.000 0.449 259 K N -0.837 119.612 120.400 0.081 0.000 2.393 259 K HA 0.096 4.446 4.320 0.049 0.000 0.193 259 K C 0.916 177.577 176.600 0.101 0.000 1.026 259 K CA -0.284 56.053 56.287 0.084 0.000 1.064 259 K CB 0.245 32.793 32.500 0.080 0.000 0.833 259 K HN 0.351 nan 8.250 nan 0.000 0.521 260 R N 1.896 122.467 120.500 0.118 0.000 2.543 260 R HA 0.132 4.502 4.340 0.049 0.000 0.277 260 R C -0.139 176.231 176.300 0.116 0.000 1.074 260 R CA -0.143 56.038 56.100 0.134 0.000 1.076 260 R CB 0.378 30.781 30.300 0.173 0.000 0.993 260 R HN 0.055 nan 8.270 nan 0.000 0.459 261 I N 3.360 123.995 120.570 0.109 0.000 2.752 261 I HA -0.063 4.137 4.170 0.049 0.000 0.287 261 I C 0.522 176.706 176.117 0.111 0.000 1.188 261 I CA 0.494 61.856 61.300 0.104 0.000 1.427 261 I CB 0.862 38.920 38.000 0.097 0.000 1.365 261 I HN 0.801 nan 8.210 nan 0.000 0.585 262 T N 3.756 118.376 114.554 0.111 0.000 2.847 262 T HA 0.453 4.832 4.350 0.049 0.000 0.279 262 T C 1.082 175.852 174.700 0.117 0.000 0.984 262 T CA -0.197 61.978 62.100 0.126 0.000 0.988 262 T CB 1.576 70.515 68.868 0.118 0.000 1.040 262 T HN 0.702 nan 8.240 nan 0.000 0.528 263 A N 0.771 123.666 122.820 0.126 0.000 1.902 263 A HA -0.016 4.334 4.320 0.049 0.000 0.217 263 A C 2.675 180.303 177.584 0.074 0.000 1.181 263 A CA 2.093 54.175 52.037 0.074 0.000 0.623 263 A CB -1.446 17.565 19.000 0.019 0.000 0.818 263 A HN 0.868 nan 8.150 nan 0.000 0.443 264 S N -0.629 115.121 115.700 0.085 0.000 2.368 264 S HA -0.184 4.316 4.470 0.049 0.000 0.225 264 S C 1.912 176.563 174.600 0.085 0.000 1.030 264 S CA 1.679 59.926 58.200 0.079 0.000 0.999 264 S CB -0.333 62.913 63.200 0.077 0.000 0.844 264 S HN 0.667 nan 8.310 nan 0.000 0.459 265 E N 0.792 121.047 120.200 0.092 0.000 2.077 265 E HA -0.068 4.311 4.350 0.049 0.000 0.193 265 E C 2.385 179.061 176.600 0.127 0.000 0.989 265 E CA 1.038 57.498 56.400 0.101 0.000 0.800 265 E CB -0.319 29.442 29.700 0.102 0.000 0.746 265 E HN 0.598 nan 8.360 nan 0.000 0.452 266 A N 1.114 124.007 122.820 0.121 0.000 1.978 266 A HA -0.161 4.188 4.320 0.049 0.000 0.220 266 A C 2.135 179.808 177.584 0.149 0.000 1.170 266 A CA 1.058 53.176 52.037 0.134 0.000 0.636 266 A CB -0.618 18.433 19.000 0.085 0.000 0.810 266 A HN 0.156 nan 8.150 nan 0.000 0.448 267 L N -1.198 120.092 121.223 0.113 0.000 2.362 267 L HA -0.115 4.254 4.340 0.049 0.000 0.219 267 L C 1.882 178.818 176.870 0.109 0.000 1.134 267 L CA 1.159 56.060 54.840 0.102 0.000 0.807 267 L CB -0.179 41.925 42.059 0.075 0.000 0.927 267 L HN 0.332 nan 8.230 nan 0.000 0.447 268 K N -1.923 118.550 120.400 0.121 0.000 2.374 268 K HA 0.059 4.408 4.320 0.049 0.000 0.196 268 K C 0.542 177.219 176.600 0.128 0.000 1.023 268 K CA -0.214 56.135 56.287 0.103 0.000 1.103 268 K CB 0.131 32.678 32.500 0.078 0.000 0.848 268 K HN 0.173 nan 8.250 nan 0.000 0.528 269 H N 2.092 121.217 119.070 0.091 0.000 2.815 269 H HA 0.019 4.605 4.556 0.050 0.000 0.350 269 H C -1.868 173.534 175.328 0.124 0.000 1.080 269 H CA -1.257 54.858 56.048 0.112 0.000 1.433 269 H CB 1.402 31.250 29.762 0.144 0.000 1.432 269 H HN -0.128 nan 8.280 nan 0.000 0.592 270 P HA -0.158 nan 4.420 nan 0.000 0.218 270 P C 1.475 178.906 177.300 0.219 0.000 1.148 270 P CA 1.099 64.222 63.100 0.038 0.000 0.822 270 P CB -0.203 31.462 31.700 -0.058 0.000 0.784 271 W N 0.167 121.635 121.300 0.281 0.000 2.392 271 W HA -0.118 4.571 4.660 0.049 0.000 0.279 271 W C 1.693 178.300 176.519 0.147 0.000 1.225 271 W CA 1.140 58.617 57.345 0.220 0.000 1.233 271 W CB -0.322 29.281 29.460 0.239 0.000 1.122 271 W HN -0.206 nan 8.180 nan 0.000 0.561 272 I N -0.245 120.465 120.570 0.234 0.000 2.429 272 I HA -0.110 4.090 4.170 0.049 0.000 0.247 272 I C 2.237 178.351 176.117 -0.004 0.000 1.099 272 I CA 1.506 62.832 61.300 0.044 0.000 1.422 272 I CB -1.618 36.470 38.000 0.147 0.000 1.112 272 I HN 0.255 nan 8.210 nan 0.000 0.430 273 C N -1.049 118.280 119.300 0.049 0.000 3.336 273 C HA 0.388 4.878 4.460 0.049 0.000 0.291 273 C C 0.990 175.987 174.990 0.011 0.000 1.363 273 C CA -0.328 58.706 59.018 0.027 0.000 1.737 273 C CB -0.888 26.880 27.740 0.047 0.000 2.274 273 C HN 0.388 nan 8.230 nan 0.000 0.663 274 Q N 0.462 120.267 119.800 0.007 0.000 2.470 274 Q HA 0.312 4.681 4.340 0.049 0.000 0.389 274 Q C 0.986 176.977 176.000 -0.014 0.000 0.888 274 Q CA -0.126 55.678 55.803 0.001 0.000 1.106 274 Q CB 0.434 29.179 28.738 0.012 0.000 1.368 274 Q HN 0.603 nan 8.270 nan 0.000 0.403 275 R N -0.206 120.267 120.500 -0.045 0.000 2.210 275 R HA 0.124 4.494 4.340 0.049 0.000 0.203 275 R C 1.176 177.447 176.300 -0.049 0.000 1.010 275 R CA 0.695 56.752 56.100 -0.071 0.000 1.008 275 R CB 0.326 30.545 30.300 -0.134 0.000 0.923 275 R HN 0.274 nan 8.270 nan 0.000 0.469 282 M N 2.249 121.787 119.600 -0.102 0.000 2.248 282 M HA 0.155 4.665 4.480 0.049 0.000 0.345 282 M C -0.824 175.332 176.300 -0.240 0.000 1.243 282 M CA 1.018 56.266 55.300 -0.087 0.000 1.090 282 M CB 0.215 32.779 32.600 -0.061 0.000 1.683 282 M HN 0.242 nan 8.290 nan 0.000 0.450 283 H N 1.646 120.717 119.070 0.001 0.000 2.747 283 H HA 0.430 5.016 4.556 0.049 0.000 0.371 283 H C -0.548 174.781 175.328 0.001 0.000 1.161 283 H CA -0.839 55.209 56.048 0.001 0.000 1.167 283 H CB 1.342 31.104 29.762 0.001 0.000 1.732 283 H HN 0.471 nan 8.280 nan 0.000 0.544 284 R N 1.926 122.500 120.500 0.123 0.000 2.679 284 R HA 0.091 4.460 4.340 0.049 0.000 0.268 284 R C -0.509 175.831 176.300 0.067 0.000 1.044 284 R CA 0.098 56.240 56.100 0.069 0.000 1.105 284 R CB 0.305 30.636 30.300 0.052 0.000 0.989 284 R HN 0.665 nan 8.270 nan 0.000 0.447 285 Q N 1.371 121.196 119.800 0.042 0.000 2.337 285 Q HA 0.207 4.576 4.340 0.049 0.000 0.266 285 Q C -0.602 175.411 176.000 0.021 0.000 1.023 285 Q CA -0.815 55.006 55.803 0.030 0.000 0.829 285 Q CB 2.273 31.026 28.738 0.025 0.000 1.306 285 Q HN 0.314 nan 8.270 nan 0.000 0.449 286 E N 1.531 121.741 120.200 0.017 0.000 2.343 286 E HA 0.173 4.553 4.350 0.049 0.000 0.269 286 E C -0.420 176.186 176.600 0.010 0.000 1.047 286 E CA -0.176 56.231 56.400 0.013 0.000 0.874 286 E CB 0.895 30.601 29.700 0.010 0.000 1.033 286 E HN 0.443 nan 8.360 nan 0.000 0.409 287 T N 1.141 115.701 114.554 0.009 0.000 2.930 287 T HA 0.163 4.543 4.350 0.049 0.000 0.306 287 T C 0.170 174.874 174.700 0.007 0.000 1.045 287 T CA -0.296 61.809 62.100 0.008 0.000 1.134 287 T CB 0.490 69.362 68.868 0.007 0.000 0.961 287 T HN 0.088 nan 8.240 nan 0.000 0.545 288 V N 4.159 124.077 119.914 0.007 0.000 2.333 288 V HA 0.163 4.313 4.120 0.049 0.000 0.274 288 V C 0.492 176.590 176.094 0.007 0.000 1.028 288 V CA -0.456 61.848 62.300 0.007 0.000 0.851 288 V CB 1.366 33.193 31.823 0.007 0.000 1.000 288 V HN 0.846 nan 8.190 nan 0.000 0.456 289 D N 2.724 123.129 120.400 0.007 0.000 2.249 289 D HA 0.080 4.750 4.640 0.049 0.000 0.205 289 D C 0.629 176.934 176.300 0.008 0.000 0.962 289 D CA 1.101 55.105 54.000 0.007 0.000 0.860 289 D CB 0.296 41.100 40.800 0.006 0.000 0.955 289 D HN 0.761 nan 8.370 nan 0.000 0.505 290 C N -2.170 117.135 119.300 0.009 0.000 3.167 290 C HA 0.539 5.028 4.460 0.049 0.000 0.348 290 C C -1.023 173.975 174.990 0.013 0.000 1.394 290 C CA -1.551 57.473 59.018 0.011 0.000 1.204 290 C CB 0.302 28.049 27.740 0.012 0.000 1.467 290 C HN 0.031 nan 8.230 nan 0.000 0.446 291 L N 1.460 122.692 121.223 0.016 0.000 2.387 291 L HA 0.715 5.084 4.340 0.049 0.000 0.266 291 L C 0.888 177.774 176.870 0.026 0.000 1.059 291 L CA -0.211 54.641 54.840 0.020 0.000 0.801 291 L CB 0.488 42.560 42.059 0.022 0.000 1.223 291 L HN 1.094 nan 8.230 nan 0.000 0.456 292 K N 1.743 122.161 120.400 0.031 0.000 2.368 292 K HA 0.164 4.513 4.320 0.049 0.000 0.282 292 K C -0.104 176.528 176.600 0.053 0.000 1.035 292 K CA -0.320 55.987 56.287 0.034 0.000 0.973 292 K CB 0.235 32.754 32.500 0.030 0.000 0.957 292 K HN 0.603 nan 8.250 nan 0.000 0.474 293 K N 1.957 122.386 120.400 0.047 0.000 2.451 293 K HA 0.154 4.503 4.320 0.049 0.000 0.280 293 K C -0.326 176.334 176.600 0.099 0.000 1.020 293 K CA -0.222 56.106 56.287 0.068 0.000 1.008 293 K CB -0.022 32.500 32.500 0.037 0.000 0.917 293 K HN 0.569 nan 8.250 nan 0.000 0.478 294 F N 4.594 124.543 119.950 -0.001 0.000 2.578 294 F HA 0.031 4.588 4.527 0.049 0.000 0.376 294 F C 0.313 176.112 175.800 -0.001 0.000 1.085 294 F CA -0.195 57.804 58.000 -0.001 0.000 1.260 294 F CB 0.347 39.346 39.000 -0.001 0.000 1.095 294 F HN 0.484 nan 8.300 nan 0.000 0.573 295 N N 5.388 123.708 118.700 -0.633 0.000 2.645 295 N HA 0.246 5.016 4.740 0.049 0.000 0.233 295 N C 0.559 175.585 175.510 -0.806 0.000 1.058 295 N CA 0.439 53.183 53.050 -0.510 0.000 0.942 295 N CB 1.040 39.349 38.487 -0.296 0.000 1.210 295 N HN 0.831 nan 8.380 nan 0.000 0.512 296 A N 3.955 126.417 122.820 -0.597 0.000 1.902 296 A HA -0.139 4.211 4.320 0.049 0.000 0.217 296 A C 2.179 179.649 177.584 -0.190 0.000 1.181 296 A CA 1.103 52.933 52.037 -0.345 0.000 0.623 296 A CB -0.237 18.783 19.000 0.033 0.000 0.818 296 A HN 0.689 nan 8.150 nan 0.000 0.443 297 R N -0.772 119.639 120.500 -0.149 0.000 2.090 297 R HA -0.056 4.313 4.340 0.049 0.000 0.228 297 R C 2.444 178.685 176.300 -0.097 0.000 1.110 297 R CA 1.345 57.393 56.100 -0.087 0.000 0.973 297 R CB -0.243 30.018 30.300 -0.064 0.000 0.869 297 R HN 0.525 nan 8.270 nan 0.000 0.440 298 R N 0.412 120.828 120.500 -0.140 0.000 2.092 298 R HA -0.144 4.225 4.340 0.049 0.000 0.231 298 R C 2.033 178.265 176.300 -0.112 0.000 1.119 298 R CA 1.636 57.666 56.100 -0.117 0.000 0.970 298 R CB -0.020 30.203 30.300 -0.129 0.000 0.864 298 R HN -0.045 nan 8.270 nan 0.000 0.440 299 K N 0.599 120.892 120.400 -0.177 0.000 2.026 299 K HA -0.159 4.191 4.320 0.049 0.000 0.208 299 K C 1.913 178.503 176.600 -0.017 0.000 1.048 299 K CA 1.270 57.502 56.287 -0.091 0.000 0.929 299 K CB -0.439 32.015 32.500 -0.075 0.000 0.713 299 K HN 0.139 nan 8.250 nan 0.000 0.439 300 L N 1.087 122.299 121.223 -0.018 0.000 2.056 300 L HA -0.107 4.263 4.340 0.049 0.000 0.207 300 L C 1.685 178.553 176.870 -0.003 0.000 1.078 300 L CA 1.818 56.663 54.840 0.008 0.000 0.749 300 L CB -0.375 41.691 42.059 0.012 0.000 0.901 300 L HN 0.090 nan 8.230 nan 0.000 0.433 301 K N -0.500 119.888 120.400 -0.019 0.000 2.097 301 K HA -0.061 4.289 4.320 0.049 0.000 0.206 301 K C 2.006 178.599 176.600 -0.012 0.000 1.049 301 K CA 1.168 57.446 56.287 -0.016 0.000 0.933 301 K CB -0.691 31.795 32.500 -0.023 0.000 0.717 301 K HN 0.550 nan 8.250 nan 0.000 0.442 302 G N 1.539 110.329 108.800 -0.016 0.000 2.418 302 G HA2 -0.263 3.727 3.960 0.049 0.000 0.217 302 G HA3 -0.263 3.727 3.960 0.049 0.000 0.217 302 G C 1.689 176.589 174.900 0.000 0.000 1.158 302 G CA 1.074 46.168 45.100 -0.009 0.000 0.771 302 G HN 0.359 nan 8.290 nan 0.000 0.545 303 A N 0.594 123.418 122.820 0.006 0.000 1.898 303 A HA 0.092 4.442 4.320 0.049 0.000 0.216 303 A C 2.410 179.999 177.584 0.008 0.000 1.181 303 A CA 1.230 53.274 52.037 0.012 0.000 0.620 303 A CB -0.310 18.703 19.000 0.022 0.000 0.819 303 A HN 0.381 nan 8.150 nan 0.000 0.442 304 I N -0.419 120.154 120.570 0.005 0.000 2.202 304 I HA -0.242 3.958 4.170 0.049 0.000 0.242 304 I C 2.372 178.489 176.117 0.001 0.000 1.091 304 I CA 1.051 62.353 61.300 0.004 0.000 1.368 304 I CB -0.385 37.616 38.000 0.002 0.000 1.058 304 I HN 0.277 nan 8.210 nan 0.000 0.410 305 L N 0.129 121.351 121.223 -0.001 0.000 2.043 305 L HA -0.252 4.118 4.340 0.049 0.000 0.212 305 L C 2.654 179.524 176.870 -0.000 0.000 1.075 305 L CA 1.697 56.536 54.840 -0.002 0.000 0.752 305 L CB -1.056 41.001 42.059 -0.004 0.000 0.891 305 L HN 0.273 nan 8.230 nan 0.000 0.432 306 T N -1.179 113.376 114.554 0.001 0.000 2.684 306 T HA -0.204 4.175 4.350 0.049 0.000 0.267 306 T C 1.869 176.571 174.700 0.003 0.000 1.036 306 T CA 2.042 64.143 62.100 0.002 0.000 1.148 306 T CB -0.344 68.526 68.868 0.005 0.000 0.863 306 T HN 0.398 nan 8.240 nan 0.000 0.436 307 T N 2.023 116.579 114.554 0.004 0.000 2.821 307 T HA 0.022 4.401 4.350 0.049 0.000 0.267 307 T C 2.067 176.768 174.700 0.002 0.000 1.046 307 T CA 1.040 63.142 62.100 0.003 0.000 1.139 307 T CB -0.350 68.521 68.868 0.005 0.000 0.871 307 T HN 0.304 nan 8.240 nan 0.000 0.454 308 M N 0.342 119.943 119.600 0.001 0.000 2.080 308 M HA -0.060 4.449 4.480 0.049 0.000 0.260 308 M C 2.263 178.563 176.300 0.000 0.000 1.068 308 M CA 1.393 56.694 55.300 0.001 0.000 1.109 308 M CB -0.502 32.097 32.600 -0.000 0.000 1.342 308 M HN 0.160 nan 8.290 nan 0.000 0.405 309 L N 0.607 121.831 121.223 0.000 0.000 2.017 309 L HA -0.102 4.268 4.340 0.049 0.000 0.208 309 L C 2.524 179.395 176.870 0.001 0.000 1.073 309 L CA 2.181 57.021 54.840 0.000 0.000 0.745 309 L CB -0.906 41.153 42.059 -0.000 0.000 0.894 309 L HN 0.228 nan 8.230 nan 0.000 0.432 310 A N -1.324 121.497 122.820 0.001 0.000 1.978 310 A HA -0.219 4.131 4.320 0.049 0.000 0.220 310 A C 2.245 179.829 177.584 0.001 0.000 1.170 310 A CA 2.151 54.188 52.037 0.001 0.000 0.636 310 A CB -1.291 17.710 19.000 0.002 0.000 0.810 310 A HN 0.639 nan 8.150 nan 0.000 0.448 311 T N -3.105 111.450 114.554 0.001 0.000 3.113 311 T HA 0.046 4.426 4.350 0.049 0.000 0.256 311 T C 1.696 176.396 174.700 0.001 0.000 1.131 311 T CA 0.599 62.700 62.100 0.001 0.000 1.074 311 T CB -0.260 68.609 68.868 0.001 0.000 0.944 311 T HN 0.526 nan 8.240 nan 0.000 0.516 312 R N 1.318 121.819 120.500 0.000 0.000 2.091 312 R HA -0.077 4.293 4.340 0.049 0.000 0.238 312 R C 2.483 178.783 176.300 0.000 0.000 1.136 312 R CA 1.725 57.825 56.100 0.000 0.000 0.959 312 R CB -0.499 29.800 30.300 -0.000 0.000 0.856 312 R HN 0.444 nan 8.270 nan 0.000 0.437 313 N N 0.029 118.730 118.700 0.000 0.000 2.120 313 N HA -0.204 4.565 4.740 0.049 0.000 0.188 313 N C 1.932 177.442 175.510 0.000 0.000 1.024 313 N CA 1.913 54.963 53.050 0.000 0.000 0.852 313 N CB -0.266 38.221 38.487 0.000 0.000 1.003 313 N HN 0.228 nan 8.380 nan 0.000 0.424 314 F N -0.439 119.511 119.950 0.000 0.000 2.171 314 F HA -0.003 4.553 4.527 0.049 0.000 0.300 314 F C 2.804 178.604 175.800 0.000 0.000 1.090 314 F CA 1.752 59.752 58.000 0.000 0.000 1.293 314 F CB -1.268 37.733 39.000 0.000 0.000 1.013 314 F HN 0.201 nan 8.300 nan 0.000 0.486 315 S N -0.667 115.033 115.700 0.000 0.000 2.357 315 S HA 0.348 4.848 4.470 0.049 0.000 0.221 315 S C 1.508 176.108 174.600 -0.000 0.000 1.031 315 S CA 0.704 58.904 58.200 0.000 0.000 0.982 315 S CB -0.598 62.602 63.200 0.000 0.000 0.853 315 S HN 0.934 nan 8.310 nan 0.000 0.458 316 A N 0.000 122.820 122.820 -0.000 0.000 2.254 316 A HA 0.000 4.349 4.320 0.049 0.000 0.244 316 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 316 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486