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 2axu_1_H DATA FIRST_RESID 3 DATA SEQUENCE KIGSVLKQIR QELNYHQIDL YSGIXSKSVY IKVEADSRPI SVEELSKFSE DATA SEQUENCE RLGVNFFEIL NRAGXNXXSV NETGKEKLLI SKIFTNPDLF DKNFQRIEPK DATA SEQUENCE RLTSLQYFSI YLGYISIAHH YNIEVPTFNK TITSDLKHLY DKRTTFFGID DATA SEQUENCE YEIVSNLLNV LPYEEVSSII KPXYPIVDSF GKDYDLTIQT VLKNALTISI DATA SEQUENCE XNRNLKEAQY YINQFEHLKT IKNISINGYY DLEINYLKQI YQFLTDKNID DATA SEQUENCE SYLNAVNIIN IFKIIGKEDI HRSLVEELTK ISAKEKFTPP KEVTMYYENY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.580 176.600 -0.033 0.000 0.988 3 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 4 I N 0.936 121.481 120.570 -0.043 0.000 9.135 4 I HA -0.259 3.912 4.170 0.001 0.000 0.126 4 I C 0.900 176.987 176.117 -0.050 0.000 1.826 4 I CA 1.481 62.752 61.300 -0.049 0.000 2.095 4 I CB -0.684 37.294 38.000 -0.037 0.000 3.889 4 I HN 0.535 nan 8.210 nan 0.000 0.187 5 G N 0.712 109.485 108.800 -0.045 0.000 3.530 5 G HA2 0.296 4.256 3.960 0.001 0.000 0.269 5 G HA3 0.296 4.256 3.960 0.001 0.000 0.269 5 G C 0.952 175.855 174.900 0.005 0.000 1.314 5 G CA 0.509 45.599 45.100 -0.017 0.000 1.441 5 G HN 0.809 nan 8.290 nan 0.000 0.595 6 S N -0.425 115.270 115.700 -0.009 0.000 2.402 6 S HA -0.114 4.356 4.470 0.001 0.000 0.229 6 S C 2.466 177.072 174.600 0.012 0.000 1.021 6 S CA 1.317 59.515 58.200 -0.004 0.000 0.974 6 S CB 0.026 63.221 63.200 -0.009 0.000 0.800 6 S HN 0.170 nan 8.310 nan 0.000 0.484 7 V N 2.150 122.069 119.914 0.008 0.000 2.427 7 V HA -0.099 4.021 4.120 0.001 0.000 0.248 7 V C 2.398 178.520 176.094 0.045 0.000 1.051 7 V CA 1.519 63.829 62.300 0.016 0.000 1.048 7 V CB -0.775 31.047 31.823 -0.002 0.000 0.666 7 V HN 0.467 nan 8.190 nan 0.000 0.456 8 L N 0.014 121.277 121.223 0.066 0.000 2.081 8 L HA -0.260 4.080 4.340 0.001 0.000 0.212 8 L C 2.611 179.573 176.870 0.154 0.000 1.080 8 L CA 2.103 57.029 54.840 0.144 0.000 0.754 8 L CB -0.537 41.654 42.059 0.222 0.000 0.893 8 L HN 0.345 nan 8.230 nan 0.000 0.433 9 K N -0.142 120.318 120.400 0.102 0.000 2.103 9 K HA -0.232 4.088 4.320 0.001 0.000 0.204 9 K C 2.189 178.829 176.600 0.067 0.000 1.052 9 K CA 1.252 57.592 56.287 0.087 0.000 0.945 9 K CB -0.003 32.521 32.500 0.040 0.000 0.722 9 K HN 0.258 nan 8.250 nan 0.000 0.443 10 Q N 0.768 120.595 119.800 0.046 0.000 2.020 10 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 10 Q C 2.012 178.030 176.000 0.029 0.000 0.982 10 Q CA 1.919 57.739 55.803 0.029 0.000 0.838 10 Q CB -0.125 28.624 28.738 0.019 0.000 0.899 10 Q HN 0.403 nan 8.270 nan 0.000 0.423 11 I N 0.265 120.863 120.570 0.046 0.000 2.226 11 I HA -0.285 3.885 4.170 0.001 0.000 0.245 11 I C 2.792 178.940 176.117 0.051 0.000 1.100 11 I CA 1.275 62.603 61.300 0.047 0.000 1.374 11 I CB -0.411 37.634 38.000 0.074 0.000 1.057 11 I HN 0.254 nan 8.210 nan 0.000 0.413 12 R N 1.028 121.590 120.500 0.104 0.000 2.082 12 R HA -0.215 4.126 4.340 0.001 0.000 0.234 12 R C 2.369 178.688 176.300 0.031 0.000 1.136 12 R CA 1.825 58.009 56.100 0.140 0.000 0.935 12 R CB -0.180 30.244 30.300 0.207 0.000 0.842 12 R HN 0.402 nan 8.270 nan 0.000 0.430 13 Q N -0.440 119.374 119.800 0.023 0.000 2.167 13 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 13 Q C 1.918 177.876 176.000 -0.071 0.000 0.970 13 Q CA 1.412 57.203 55.803 -0.020 0.000 0.855 13 Q CB 0.006 28.747 28.738 0.006 0.000 0.911 13 Q HN 0.307 nan 8.270 nan 0.000 0.438 14 E N 1.345 121.507 120.200 -0.062 0.000 2.051 14 E HA -0.139 4.211 4.350 0.001 0.000 0.192 14 E C 1.591 178.100 176.600 -0.152 0.000 0.991 14 E CA 1.158 57.510 56.400 -0.080 0.000 0.799 14 E CB -0.193 29.477 29.700 -0.050 0.000 0.748 14 E HN 0.309 nan 8.360 nan 0.000 0.449 15 L N 0.001 121.081 121.223 -0.238 0.000 2.610 15 L HA 0.090 4.431 4.340 0.001 0.000 0.232 15 L C 0.006 176.500 176.870 -0.627 0.000 1.149 15 L CA 0.351 54.921 54.840 -0.450 0.000 0.872 15 L CB -0.559 41.136 42.059 -0.608 0.000 0.992 15 L HN 0.150 nan 8.230 nan 0.000 0.447 16 N N -1.309 117.147 118.700 -0.407 0.000 2.816 16 N HA -0.196 4.544 4.740 0.001 0.000 0.247 16 N C -1.156 174.157 175.510 -0.327 0.000 1.100 16 N CA 0.580 53.435 53.050 -0.325 0.000 0.687 16 N CB -1.625 36.710 38.487 -0.254 0.000 1.003 16 N HN 0.184 nan 8.380 nan 0.000 0.554 17 Y N 0.214 120.422 120.300 -0.153 0.000 2.342 17 Y HA 0.420 4.970 4.550 0.001 0.000 0.334 17 Y C 1.174 176.979 175.900 -0.159 0.000 1.067 17 Y CA -0.753 57.252 58.100 -0.158 0.000 1.128 17 Y CB 0.812 39.233 38.460 -0.066 0.000 1.200 17 Y HN 0.125 nan 8.280 nan 0.000 0.464 18 H N 2.734 121.914 119.070 0.183 0.000 2.525 18 H HA 0.119 4.676 4.556 0.001 0.000 0.339 18 H C 0.835 176.221 175.328 0.097 0.000 1.109 18 H CA -0.003 56.115 56.048 0.116 0.000 1.352 18 H CB 1.226 31.030 29.762 0.069 0.000 1.461 18 H HN 0.790 nan 8.280 nan 0.000 0.533 19 Q N 1.538 121.536 119.800 0.330 0.000 2.224 19 Q HA -0.214 4.126 4.340 0.001 0.000 0.213 19 Q C 1.726 177.774 176.000 0.079 0.000 0.998 19 Q CA 1.752 57.804 55.803 0.416 0.000 0.895 19 Q CB -0.099 28.978 28.738 0.565 0.000 0.926 19 Q HN 0.517 nan 8.270 nan 0.000 0.417 20 I N 1.293 121.801 120.570 -0.102 0.000 2.361 20 I HA -0.224 3.946 4.170 0.001 0.000 0.251 20 I C 1.367 177.074 176.117 -0.683 0.000 1.133 20 I CA 1.352 62.207 61.300 -0.741 0.000 1.413 20 I CB -0.429 37.387 38.000 -0.307 0.000 1.073 20 I HN 0.069 nan 8.210 nan 0.000 0.424 21 D N -0.183 120.002 120.400 -0.358 0.000 2.350 21 D HA -0.091 4.550 4.640 0.001 0.000 0.216 21 D C 2.026 178.038 176.300 -0.480 0.000 0.968 21 D CA 0.734 54.511 54.000 -0.372 0.000 0.894 21 D CB 0.089 40.703 40.800 -0.311 0.000 0.909 21 D HN 0.206 nan 8.370 nan 0.000 0.520 22 L N -0.623 120.247 121.223 -0.588 0.000 2.356 22 L HA 0.018 4.359 4.340 0.001 0.000 0.193 22 L C 2.155 178.442 176.870 -0.971 0.000 1.087 22 L CA 0.799 55.170 54.840 -0.782 0.000 0.817 22 L CB -1.092 40.465 42.059 -0.836 0.000 1.035 22 L HN 0.137 nan 8.230 nan 0.000 0.482 23 Y N 0.365 120.091 120.300 -0.955 0.000 2.395 23 Y HA 0.057 4.607 4.550 0.001 0.000 0.293 23 Y C 1.657 177.357 175.900 -0.332 0.000 1.123 23 Y CA 0.045 57.752 58.100 -0.655 0.000 1.227 23 Y CB -1.299 36.902 38.460 -0.432 0.000 1.012 23 Y HN 0.181 nan 8.280 nan 0.000 0.552 24 S N 1.315 116.531 115.700 -0.807 0.000 2.887 24 S HA 0.269 4.740 4.470 0.001 0.000 0.337 24 S C 1.147 175.616 174.600 -0.219 0.000 1.209 24 S CA 0.283 58.230 58.200 -0.420 0.000 1.186 24 S CB -0.501 62.418 63.200 -0.468 0.000 0.925 24 S HN 1.438 nan 8.310 nan 0.000 0.522 25 G N 2.702 111.450 108.800 -0.086 0.000 2.132 25 G HA2 -0.185 3.775 3.960 0.001 0.000 0.228 25 G HA3 -0.185 3.775 3.960 0.001 0.000 0.228 25 G C -0.101 174.767 174.900 -0.053 0.000 1.000 25 G CA 0.141 45.202 45.100 -0.066 0.000 0.693 25 G HN 0.803 nan 8.290 nan 0.000 0.515 29 K N 1.184 121.124 120.400 -0.766 0.000 2.362 29 K HA -0.088 4.233 4.320 0.001 0.000 0.202 29 K C 1.520 177.899 176.600 -0.367 0.000 1.045 29 K CA 2.013 57.646 56.287 -1.089 0.000 0.936 29 K CB -0.894 31.040 32.500 -0.943 0.000 0.747 29 K HN 0.527 nan 8.250 nan 0.000 0.467 30 S N 0.354 115.926 115.700 -0.213 0.000 2.377 30 S HA -0.005 4.465 4.470 0.001 0.000 0.223 30 S C 1.907 176.470 174.600 -0.062 0.000 1.030 30 S CA 0.651 58.789 58.200 -0.103 0.000 0.970 30 S CB -0.045 63.115 63.200 -0.067 0.000 0.830 30 S HN 0.177 nan 8.310 nan 0.000 0.473 31 V N 0.771 120.664 119.914 -0.035 0.000 2.407 31 V HA -0.043 4.077 4.120 0.001 0.000 0.245 31 V C 1.956 178.096 176.094 0.076 0.000 1.041 31 V CA 1.755 64.070 62.300 0.024 0.000 1.040 31 V CB -0.931 30.925 31.823 0.055 0.000 0.671 31 V HN 0.691 nan 8.190 nan 0.000 0.455 32 Y N 0.643 120.926 120.300 -0.028 0.000 2.151 32 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 32 Y C 2.321 178.259 175.900 0.064 0.000 1.166 32 Y CA 1.835 59.976 58.100 0.068 0.000 1.163 32 Y CB -0.082 38.421 38.460 0.072 0.000 0.974 32 Y HN 0.167 nan 8.280 nan 0.000 0.511 33 I N 0.348 120.815 120.570 -0.170 0.000 2.493 33 I HA -0.273 3.897 4.170 0.001 0.000 0.254 33 I C 1.899 177.924 176.117 -0.154 0.000 1.160 33 I CA 1.366 62.535 61.300 -0.218 0.000 1.445 33 I CB -0.328 37.608 38.000 -0.106 0.000 1.086 33 I HN 0.243 nan 8.210 nan 0.000 0.433 34 K N 0.093 120.440 120.400 -0.088 0.000 2.366 34 K HA -0.021 4.299 4.320 0.001 0.000 0.198 34 K C 1.933 178.501 176.600 -0.053 0.000 1.044 34 K CA 0.612 56.867 56.287 -0.053 0.000 0.973 34 K CB 0.179 32.666 32.500 -0.021 0.000 0.767 34 K HN 0.167 nan 8.250 nan 0.000 0.475 35 V N 1.802 121.672 119.914 -0.072 0.000 2.273 35 V HA -0.173 3.947 4.120 0.001 0.000 0.242 35 V C 1.825 177.864 176.094 -0.092 0.000 1.035 35 V CA 1.586 63.861 62.300 -0.042 0.000 1.013 35 V CB -0.292 31.578 31.823 0.079 0.000 0.652 35 V HN 0.290 nan 8.190 nan 0.000 0.452 36 E N 0.747 120.827 120.200 -0.201 0.000 2.333 36 E HA -0.114 4.236 4.350 0.001 0.000 0.198 36 E C 1.987 178.534 176.600 -0.088 0.000 1.007 36 E CA 1.029 57.341 56.400 -0.146 0.000 0.845 36 E CB -0.221 29.352 29.700 -0.212 0.000 0.766 36 E HN 0.584 nan 8.360 nan 0.000 0.507 37 A N 1.279 124.048 122.820 -0.085 0.000 2.235 37 A HA -0.077 4.243 4.320 0.001 0.000 0.208 37 A C 0.183 177.744 177.584 -0.038 0.000 1.172 37 A CA 0.466 52.470 52.037 -0.054 0.000 0.786 37 A CB 0.090 19.060 19.000 -0.050 0.000 0.804 37 A HN 0.091 nan 8.150 nan 0.000 0.479 38 D N -1.371 119.005 120.400 -0.039 0.000 3.076 38 D HA -0.164 4.477 4.640 0.001 0.000 0.218 38 D C 1.177 177.462 176.300 -0.024 0.000 1.156 38 D CA 1.485 55.468 54.000 -0.029 0.000 0.921 38 D CB -1.683 39.102 40.800 -0.024 0.000 1.113 38 D HN 0.688 nan 8.370 nan 0.000 0.418 39 S N -1.622 114.063 115.700 -0.024 0.000 2.502 39 S HA 0.067 4.537 4.470 0.001 0.000 0.215 39 S C 0.888 175.481 174.600 -0.013 0.000 1.009 39 S CA -0.240 57.950 58.200 -0.017 0.000 0.908 39 S CB 1.056 64.245 63.200 -0.018 0.000 0.801 39 S HN 0.352 nan 8.310 nan 0.000 0.505 40 R N 2.645 123.137 120.500 -0.012 0.000 2.514 40 R HA 0.475 4.816 4.340 0.001 0.000 0.301 40 R C -2.991 173.304 176.300 -0.008 0.000 0.962 40 R CA -2.026 54.072 56.100 -0.003 0.000 0.882 40 R CB 1.210 31.516 30.300 0.010 0.000 1.143 40 R HN 0.098 nan 8.270 nan 0.000 0.452 41 P HA 0.078 nan 4.420 nan 0.000 0.276 41 P C -0.599 176.691 177.300 -0.017 0.000 1.253 41 P CA -0.038 63.054 63.100 -0.013 0.000 0.766 41 P CB 0.795 32.491 31.700 -0.006 0.000 0.845 42 I N 3.014 123.559 120.570 -0.042 0.000 2.331 42 I HA 0.157 4.328 4.170 0.001 0.000 0.292 42 I C 0.499 176.578 176.117 -0.064 0.000 0.998 42 I CA -0.442 60.813 61.300 -0.076 0.000 1.267 42 I CB 1.207 39.110 38.000 -0.162 0.000 1.386 42 I HN 0.389 nan 8.210 nan 0.000 0.476 43 S N 5.431 121.105 115.700 -0.043 0.000 2.601 43 S HA 0.193 4.663 4.470 0.001 0.000 0.271 43 S C 1.196 175.790 174.600 -0.010 0.000 1.305 43 S CA -0.836 57.355 58.200 -0.016 0.000 1.022 43 S CB 1.775 64.976 63.200 0.003 0.000 0.940 43 S HN 0.551 nan 8.310 nan 0.000 0.525 44 V N 1.632 121.558 119.914 0.020 0.000 2.282 44 V HA -0.225 3.896 4.120 0.001 0.000 0.249 44 V C 2.774 178.874 176.094 0.011 0.000 1.057 44 V CA 2.450 64.783 62.300 0.055 0.000 1.032 44 V CB -1.285 30.546 31.823 0.014 0.000 0.645 44 V HN 1.076 nan 8.190 nan 0.000 0.447 45 E N -0.026 120.169 120.200 -0.008 0.000 2.097 45 E HA -0.292 4.058 4.350 0.001 0.000 0.196 45 E C 2.183 178.812 176.600 0.049 0.000 1.000 45 E CA 1.950 58.349 56.400 -0.001 0.000 0.804 45 E CB -0.062 29.644 29.700 0.011 0.000 0.740 45 E HN 0.752 nan 8.360 nan 0.000 0.454 46 E N 0.081 120.312 120.200 0.051 0.000 2.046 46 E HA -0.167 4.183 4.350 0.001 0.000 0.190 46 E C 2.146 178.733 176.600 -0.021 0.000 0.982 46 E CA 0.742 57.205 56.400 0.105 0.000 0.800 46 E CB -0.143 29.579 29.700 0.037 0.000 0.756 46 E HN 0.178 nan 8.360 nan 0.000 0.449 47 L N 0.986 122.115 121.223 -0.156 0.000 2.189 47 L HA -0.186 4.155 4.340 0.001 0.000 0.214 47 L C 2.247 179.259 176.870 0.238 0.000 1.097 47 L CA 1.626 56.410 54.840 -0.093 0.000 0.764 47 L CB -0.518 41.560 42.059 0.031 0.000 0.900 47 L HN -0.006 nan 8.230 nan 0.000 0.436 48 S N -1.360 114.472 115.700 0.221 0.000 2.387 48 S HA -0.169 4.301 4.470 0.001 0.000 0.226 48 S C 2.105 176.807 174.600 0.170 0.000 1.026 48 S CA 1.204 59.487 58.200 0.139 0.000 0.972 48 S CB -0.133 63.010 63.200 -0.094 0.000 0.814 48 S HN 0.437 nan 8.310 nan 0.000 0.477 49 K N 0.354 120.891 120.400 0.229 0.000 2.062 49 K HA 0.114 4.434 4.320 0.001 0.000 0.205 49 K C 1.515 178.273 176.600 0.262 0.000 1.051 49 K CA 1.411 57.827 56.287 0.214 0.000 0.941 49 K CB -0.524 32.109 32.500 0.221 0.000 0.719 49 K HN 0.369 nan 8.250 nan 0.000 0.440 50 F N 0.352 120.324 119.950 0.037 0.000 2.146 50 F HA -0.077 4.450 4.527 0.001 0.000 0.298 50 F C 2.674 178.507 175.800 0.056 0.000 1.096 50 F CA 1.197 59.219 58.000 0.037 0.000 1.275 50 F CB -1.304 37.746 39.000 0.084 0.000 1.008 50 F HN 0.054 nan 8.300 nan 0.000 0.480 51 S N -0.294 115.593 115.700 0.311 0.000 2.365 51 S HA -0.297 4.174 4.470 0.001 0.000 0.225 51 S C 2.198 176.892 174.600 0.156 0.000 1.039 51 S CA 1.923 60.254 58.200 0.220 0.000 1.033 51 S CB -0.456 62.911 63.200 0.278 0.000 0.887 51 S HN 0.549 nan 8.310 nan 0.000 0.447 52 E N 0.249 120.524 120.200 0.125 0.000 2.028 52 E HA -0.150 4.200 4.350 0.001 0.000 0.191 52 E C 2.439 179.057 176.600 0.030 0.000 0.988 52 E CA 0.831 57.271 56.400 0.067 0.000 0.799 52 E CB -0.152 29.571 29.700 0.038 0.000 0.755 52 E HN 0.509 nan 8.360 nan 0.000 0.447 53 R N 0.105 120.599 120.500 -0.010 0.000 2.117 53 R HA -0.156 4.184 4.340 0.001 0.000 0.243 53 R C 2.568 178.829 176.300 -0.064 0.000 1.143 53 R CA 1.434 57.466 56.100 -0.113 0.000 0.968 53 R CB -0.332 29.842 30.300 -0.210 0.000 0.863 53 R HN 0.290 nan 8.270 nan 0.000 0.444 54 L N -1.071 120.200 121.223 0.079 0.000 2.109 54 L HA 0.066 4.406 4.340 0.001 0.000 0.207 54 L C 1.360 178.351 176.870 0.201 0.000 1.086 54 L CA 0.899 55.875 54.840 0.226 0.000 0.760 54 L CB -0.266 41.917 42.059 0.207 0.000 0.910 54 L HN 0.500 nan 8.230 nan 0.000 0.437 55 G N 0.398 109.275 108.800 0.128 0.000 2.165 55 G HA2 -0.193 3.767 3.960 0.001 0.000 0.226 55 G HA3 -0.193 3.767 3.960 0.001 0.000 0.226 55 G C -0.258 174.702 174.900 0.101 0.000 1.035 55 G CA -0.026 45.137 45.100 0.105 0.000 0.744 55 G HN 0.106 nan 8.290 nan 0.000 0.501 56 V N 0.496 120.475 119.914 0.108 0.000 2.735 56 V HA 0.443 4.563 4.120 0.001 0.000 0.310 56 V C 0.483 176.645 176.094 0.113 0.000 1.061 56 V CA -1.605 60.754 62.300 0.098 0.000 0.913 56 V CB 1.791 33.666 31.823 0.086 0.000 1.005 56 V HN 0.350 nan 8.190 nan 0.000 0.428 57 N N 2.043 120.815 118.700 0.120 0.000 2.219 57 N HA -0.112 4.629 4.740 0.001 0.000 0.263 57 N C 0.737 176.342 175.510 0.158 0.000 1.269 57 N CA 0.485 53.637 53.050 0.170 0.000 0.831 57 N CB 0.352 38.952 38.487 0.187 0.000 1.059 57 N HN 0.799 nan 8.380 nan 0.000 0.475 58 F N 2.672 122.628 119.950 0.011 0.000 2.171 58 F HA -0.113 4.414 4.527 0.001 0.000 0.300 58 F C 1.464 177.146 175.800 -0.196 0.000 1.090 58 F CA 1.383 59.297 58.000 -0.143 0.000 1.293 58 F CB -0.067 38.752 39.000 -0.302 0.000 1.013 58 F HN 0.458 nan 8.300 nan 0.000 0.486 59 F N 0.372 120.382 119.950 0.100 0.000 2.367 59 F HA -0.018 4.509 4.527 0.001 0.000 0.298 59 F C 2.458 178.230 175.800 -0.047 0.000 1.094 59 F CA 1.181 59.184 58.000 0.005 0.000 1.409 59 F CB -0.689 38.375 39.000 0.107 0.000 1.064 59 F HN 0.020 nan 8.300 nan 0.000 0.528 60 E N 1.060 121.350 120.200 0.150 0.000 2.072 60 E HA -0.183 4.167 4.350 0.001 0.000 0.191 60 E C 2.245 178.847 176.600 0.004 0.000 0.985 60 E CA 1.265 57.713 56.400 0.080 0.000 0.801 60 E CB -0.157 29.591 29.700 0.080 0.000 0.750 60 E HN 0.394 nan 8.360 nan 0.000 0.452 61 I N 0.855 121.391 120.570 -0.056 0.000 2.179 61 I HA -0.308 3.862 4.170 0.001 0.000 0.242 61 I C 2.438 178.470 176.117 -0.141 0.000 1.088 61 I CA 0.926 62.166 61.300 -0.100 0.000 1.357 61 I CB -0.246 37.667 38.000 -0.146 0.000 1.051 61 I HN 0.225 nan 8.210 nan 0.000 0.409 62 L N 0.413 121.496 121.223 -0.234 0.000 2.017 62 L HA -0.244 4.097 4.340 0.001 0.000 0.208 62 L C 2.397 179.225 176.870 -0.071 0.000 1.073 62 L CA 1.388 56.109 54.840 -0.199 0.000 0.745 62 L CB -0.699 41.201 42.059 -0.264 0.000 0.894 62 L HN 0.339 nan 8.230 nan 0.000 0.432 63 N N 0.209 118.899 118.700 -0.016 0.000 2.120 63 N HA -0.157 4.584 4.740 0.001 0.000 0.188 63 N C 1.843 177.353 175.510 0.001 0.000 1.024 63 N CA 1.154 54.212 53.050 0.014 0.000 0.852 63 N CB -0.218 38.295 38.487 0.044 0.000 1.003 63 N HN 0.269 nan 8.380 nan 0.000 0.424 64 R N 0.360 120.857 120.500 -0.006 0.000 2.293 64 R HA 0.052 4.392 4.340 0.001 0.000 0.219 64 R C 1.212 177.504 176.300 -0.013 0.000 1.091 64 R CA 0.761 56.858 56.100 -0.005 0.000 1.004 64 R CB 0.049 30.347 30.300 -0.003 0.000 0.865 64 R HN 0.144 nan 8.270 nan 0.000 0.469 65 A N -0.009 122.795 122.820 -0.027 0.000 2.390 65 A HA 0.415 4.736 4.320 0.001 0.000 0.232 65 A C 0.573 178.144 177.584 -0.023 0.000 1.233 65 A CA 0.469 52.488 52.037 -0.031 0.000 0.907 65 A CB 0.673 19.640 19.000 -0.055 0.000 0.967 65 A HN 0.358 nan 8.150 nan 0.000 0.512 72 V N 1.928 121.852 119.914 0.016 0.000 3.715 72 V HA -0.288 3.833 4.120 0.001 0.000 0.483 72 V C 0.691 176.794 176.094 0.015 0.000 1.513 72 V CA 2.345 64.654 62.300 0.015 0.000 2.204 72 V CB -1.409 30.423 31.823 0.016 0.000 2.201 72 V HN 1.599 nan 8.190 nan 0.000 0.510 73 N N 0.205 118.913 118.700 0.015 0.000 2.251 73 N HA 0.141 4.882 4.740 0.001 0.000 0.262 73 N C 0.853 176.376 175.510 0.021 0.000 1.276 73 N CA 0.778 53.839 53.050 0.018 0.000 0.897 73 N CB -0.181 38.317 38.487 0.018 0.000 1.005 73 N HN 0.880 nan 8.380 nan 0.000 0.464 74 E N -1.140 119.079 120.200 0.030 0.000 2.028 74 E HA -0.117 4.233 4.350 0.001 0.000 0.191 74 E C 1.650 178.263 176.600 0.022 0.000 0.988 74 E CA 1.994 58.421 56.400 0.046 0.000 0.799 74 E CB -0.947 28.800 29.700 0.078 0.000 0.755 74 E HN 0.637 nan 8.360 nan 0.000 0.447 75 T N -0.316 114.221 114.554 -0.028 0.000 2.803 75 T HA -0.136 4.215 4.350 0.001 0.000 0.269 75 T C 1.655 176.297 174.700 -0.097 0.000 1.052 75 T CA 1.284 63.280 62.100 -0.173 0.000 1.136 75 T CB -0.729 67.992 68.868 -0.245 0.000 0.864 75 T HN 0.431 nan 8.240 nan 0.000 0.467 76 G N 1.593 110.372 108.800 -0.036 0.000 2.402 76 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 76 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 76 G C 1.573 176.479 174.900 0.011 0.000 1.162 76 G CA 0.620 45.715 45.100 -0.009 0.000 0.777 76 G HN 0.443 nan 8.290 nan 0.000 0.539 77 K N 0.237 120.650 120.400 0.021 0.000 1.991 77 K HA -0.076 4.245 4.320 0.001 0.000 0.212 77 K C 2.387 179.021 176.600 0.056 0.000 1.049 77 K CA 1.268 57.579 56.287 0.041 0.000 0.932 77 K CB -0.202 32.327 32.500 0.048 0.000 0.717 77 K HN 0.041 nan 8.250 nan 0.000 0.441 78 E N 1.146 121.382 120.200 0.061 0.000 2.187 78 E HA -0.227 4.123 4.350 0.001 0.000 0.199 78 E C 1.867 178.528 176.600 0.102 0.000 1.004 78 E CA 1.202 57.661 56.400 0.099 0.000 0.813 78 E CB -0.059 29.695 29.700 0.090 0.000 0.736 78 E HN 0.268 nan 8.360 nan 0.000 0.468 79 K N 0.144 120.570 120.400 0.044 0.000 2.025 79 K HA -0.099 4.221 4.320 0.001 0.000 0.207 79 K C 2.118 178.752 176.600 0.057 0.000 1.049 79 K CA 0.608 56.922 56.287 0.047 0.000 0.933 79 K CB 0.031 32.539 32.500 0.013 0.000 0.714 79 K HN 0.041 nan 8.250 nan 0.000 0.438 80 L N 1.151 122.404 121.223 0.050 0.000 2.046 80 L HA -0.166 4.175 4.340 0.001 0.000 0.208 80 L C 2.404 179.310 176.870 0.060 0.000 1.077 80 L CA 1.115 55.983 54.840 0.046 0.000 0.747 80 L CB -1.011 41.073 42.059 0.041 0.000 0.896 80 L HN 0.292 nan 8.230 nan 0.000 0.432 81 L N -0.318 120.955 121.223 0.082 0.000 2.447 81 L HA -0.204 4.136 4.340 0.001 0.000 0.225 81 L C 2.215 179.133 176.870 0.080 0.000 1.148 81 L CA 1.117 56.016 54.840 0.098 0.000 0.808 81 L CB -0.301 41.842 42.059 0.140 0.000 0.928 81 L HN 0.084 nan 8.230 nan 0.000 0.448 82 I N -1.239 119.369 120.570 0.063 0.000 2.233 82 I HA -0.231 3.939 4.170 0.001 0.000 0.243 82 I C 2.608 178.730 176.117 0.007 0.000 1.093 82 I CA 1.629 62.915 61.300 -0.024 0.000 1.380 82 I CB -0.705 37.297 38.000 0.003 0.000 1.067 82 I HN 0.393 nan 8.210 nan 0.000 0.413 83 S N 0.083 115.801 115.700 0.030 0.000 2.399 83 S HA -0.239 4.231 4.470 0.001 0.000 0.231 83 S C 2.032 176.718 174.600 0.142 0.000 1.022 83 S CA 1.207 59.448 58.200 0.067 0.000 0.983 83 S CB -0.387 62.830 63.200 0.028 0.000 0.803 83 S HN 0.269 nan 8.310 nan 0.000 0.480 84 K N 1.977 122.434 120.400 0.094 0.000 1.984 84 K HA 0.148 4.468 4.320 0.001 0.000 0.209 84 K C 1.892 178.549 176.600 0.095 0.000 1.046 84 K CA 1.605 57.944 56.287 0.087 0.000 0.934 84 K CB -0.860 31.681 32.500 0.069 0.000 0.717 84 K HN 0.452 nan 8.250 nan 0.000 0.438 85 I N 0.632 121.251 120.570 0.081 0.000 2.502 85 I HA -0.245 3.925 4.170 0.001 0.000 0.258 85 I C 1.936 178.134 176.117 0.136 0.000 1.172 85 I CA 0.823 62.172 61.300 0.082 0.000 1.430 85 I CB -0.301 37.709 38.000 0.017 0.000 1.086 85 I HN 0.165 nan 8.210 nan 0.000 0.440 86 F N 1.981 121.941 119.950 0.016 0.000 2.113 86 F HA -0.166 4.361 4.527 0.000 0.000 0.297 86 F C 2.305 178.180 175.800 0.126 0.000 1.103 86 F CA 1.628 59.669 58.000 0.069 0.000 1.248 86 F CB -0.548 38.443 39.000 -0.016 0.000 0.999 86 F HN -0.106 nan 8.300 nan 0.000 0.475 87 T N 1.277 115.848 114.554 0.028 0.000 3.252 87 T HA 0.060 4.411 4.350 0.001 0.000 0.250 87 T C -0.004 174.648 174.700 -0.079 0.000 1.123 87 T CA 0.264 62.320 62.100 -0.072 0.000 1.006 87 T CB -0.618 68.271 68.868 0.034 0.000 0.992 87 T HN 0.177 nan 8.240 nan 0.000 0.547 88 N N 0.955 119.611 118.700 -0.073 0.000 2.785 88 N HA 0.154 4.895 4.740 0.001 0.000 0.224 88 N C -2.775 172.687 175.510 -0.080 0.000 1.448 88 N CA -0.748 52.257 53.050 -0.076 0.000 0.748 88 N CB 1.809 40.286 38.487 -0.017 0.000 1.385 88 N HN -0.001 nan 8.380 nan 0.000 0.538 89 P HA -0.107 nan 4.420 nan 0.000 0.227 89 P C 0.665 177.921 177.300 -0.073 0.000 1.145 89 P CA 1.066 64.019 63.100 -0.244 0.000 0.769 89 P CB 0.437 31.719 31.700 -0.696 0.000 0.769 90 D N -0.145 120.222 120.400 -0.055 0.000 2.084 90 D HA -0.107 4.533 4.640 0.001 0.000 0.194 90 D C 1.681 178.020 176.300 0.065 0.000 0.990 90 D CA 1.142 55.139 54.000 -0.005 0.000 0.826 90 D CB -0.817 39.975 40.800 -0.014 0.000 0.971 90 D HN 0.261 nan 8.370 nan 0.000 0.453 91 L N 0.133 121.405 121.223 0.082 0.000 2.675 91 L HA 0.035 4.376 4.340 0.001 0.000 0.238 91 L C 1.769 178.757 176.870 0.197 0.000 1.155 91 L CA -0.326 54.586 54.840 0.119 0.000 0.881 91 L CB -0.403 41.715 42.059 0.100 0.000 1.008 91 L HN -0.125 nan 8.230 nan 0.000 0.443 92 F N 1.483 121.477 119.950 0.073 0.000 1.990 92 F HA -0.181 4.346 4.527 0.001 0.000 0.293 92 F C 2.252 178.182 175.800 0.217 0.000 1.216 92 F CA 1.579 59.660 58.000 0.135 0.000 1.155 92 F CB -0.340 38.691 39.000 0.053 0.000 0.979 92 F HN 0.088 nan 8.300 nan 0.000 0.487 93 D N 0.573 121.042 120.400 0.113 0.000 2.360 93 D HA -0.279 4.361 4.640 0.001 0.000 0.192 93 D C 2.187 178.512 176.300 0.041 0.000 1.025 93 D CA 1.660 55.682 54.000 0.036 0.000 0.903 93 D CB -0.340 40.548 40.800 0.147 0.000 0.900 93 D HN 0.215 nan 8.370 nan 0.000 0.452 94 K N 0.943 121.383 120.400 0.067 0.000 1.991 94 K HA -0.048 4.272 4.320 0.001 0.000 0.207 94 K C 1.764 178.400 176.600 0.060 0.000 1.045 94 K CA 0.731 57.056 56.287 0.063 0.000 0.937 94 K CB -0.297 32.244 32.500 0.068 0.000 0.720 94 K HN 0.216 nan 8.250 nan 0.000 0.438 95 N N 0.015 118.776 118.700 0.102 0.000 2.080 95 N HA -0.166 4.575 4.740 0.001 0.000 0.189 95 N C 1.937 177.462 175.510 0.027 0.000 1.036 95 N CA 1.043 54.167 53.050 0.124 0.000 0.846 95 N CB -0.337 38.325 38.487 0.291 0.000 1.015 95 N HN 0.064 nan 8.380 nan 0.000 0.423 96 F N 2.704 122.556 119.950 -0.164 0.000 2.063 96 F HA -0.271 4.256 4.527 0.001 0.000 0.298 96 F C 2.385 178.042 175.800 -0.239 0.000 1.105 96 F CA 1.735 59.503 58.000 -0.387 0.000 1.215 96 F CB -0.516 38.082 39.000 -0.670 0.000 0.972 96 F HN 0.061 nan 8.300 nan 0.000 0.483 97 Q N -0.534 119.227 119.800 -0.064 0.000 2.522 97 Q HA -0.243 4.097 4.340 0.001 0.000 0.216 97 Q C 2.151 178.051 176.000 -0.166 0.000 0.986 97 Q CA 1.418 57.161 55.803 -0.098 0.000 0.901 97 Q CB -0.178 28.568 28.738 0.014 0.000 0.954 97 Q HN 0.546 nan 8.270 nan 0.000 0.502 98 R N -0.338 120.049 120.500 -0.189 0.000 2.119 98 R HA 0.026 4.366 4.340 0.001 0.000 0.202 98 R C 1.936 178.095 176.300 -0.236 0.000 1.114 98 R CA 0.061 56.063 56.100 -0.163 0.000 1.089 98 R CB 0.203 30.449 30.300 -0.090 0.000 1.000 98 R HN 0.093 nan 8.270 nan 0.000 0.487 99 I N 2.506 122.894 120.570 -0.303 0.000 2.361 99 I HA -0.202 3.968 4.170 0.001 0.000 0.251 99 I C 2.385 178.285 176.117 -0.362 0.000 1.133 99 I CA 1.286 62.393 61.300 -0.322 0.000 1.413 99 I CB -0.958 36.755 38.000 -0.480 0.000 1.073 99 I HN 0.444 nan 8.210 nan 0.000 0.424 100 E N 1.389 121.261 120.200 -0.546 0.000 2.077 100 E HA -0.179 4.171 4.350 0.001 0.000 0.193 100 E C -0.761 175.624 176.600 -0.358 0.000 0.989 100 E CA 1.256 57.357 56.400 -0.499 0.000 0.800 100 E CB -0.790 28.434 29.700 -0.794 0.000 0.746 100 E HN 0.269 nan 8.360 nan 0.000 0.452 101 P HA 0.009 nan 4.420 nan 0.000 0.245 101 P C -0.002 177.151 177.300 -0.245 0.000 1.212 101 P CA 0.980 63.939 63.100 -0.234 0.000 0.774 101 P CB 0.019 31.609 31.700 -0.184 0.000 0.999 102 K N -0.392 119.837 120.400 -0.285 0.000 2.455 102 K HA 0.165 4.485 4.320 0.001 0.000 0.206 102 K C 1.375 177.810 176.600 -0.276 0.000 1.027 102 K CA -0.178 55.895 56.287 -0.357 0.000 1.113 102 K CB 0.271 32.441 32.500 -0.550 0.000 0.850 102 K HN 0.128 nan 8.250 nan 0.000 0.503 103 R N 0.490 120.874 120.500 -0.195 0.000 2.323 103 R HA 0.052 4.392 4.340 0.001 0.000 0.198 103 R C 0.969 177.327 176.300 0.097 0.000 0.988 103 R CA 0.817 56.888 56.100 -0.049 0.000 1.041 103 R CB -0.142 29.905 30.300 -0.421 0.000 0.926 103 R HN 0.157 nan 8.270 nan 0.000 0.476 104 L N -0.173 121.021 121.223 -0.048 0.000 2.817 104 L HA 0.204 4.544 4.340 0.001 0.000 0.248 104 L C 1.115 177.965 176.870 -0.034 0.000 1.133 104 L CA -0.044 54.757 54.840 -0.066 0.000 0.935 104 L CB 0.552 42.493 42.059 -0.197 0.000 1.266 104 L HN 0.070 nan 8.230 nan 0.000 0.535 105 T N 0.336 114.853 114.554 -0.061 0.000 2.822 105 T HA -0.104 4.246 4.350 0.001 0.000 0.270 105 T C 0.812 175.557 174.700 0.074 0.000 1.064 105 T CA 1.480 63.539 62.100 -0.068 0.000 1.131 105 T CB -0.172 68.527 68.868 -0.282 0.000 0.858 105 T HN 0.561 nan 8.240 nan 0.000 0.483 106 S N -1.657 114.147 115.700 0.174 0.000 2.633 106 S HA 0.346 4.816 4.470 0.001 0.000 0.271 106 S C 0.326 175.056 174.600 0.216 0.000 1.112 106 S CA -0.927 57.386 58.200 0.188 0.000 0.828 106 S CB 0.303 63.651 63.200 0.247 0.000 1.086 106 S HN 0.014 nan 8.310 nan 0.000 0.461 107 L N 1.009 122.329 121.223 0.162 0.000 2.131 107 L HA -0.088 4.253 4.340 0.001 0.000 0.210 107 L C 2.743 179.765 176.870 0.252 0.000 1.092 107 L CA 1.082 56.051 54.840 0.215 0.000 0.759 107 L CB -0.529 41.644 42.059 0.189 0.000 0.903 107 L HN 0.687 nan 8.230 nan 0.000 0.435 108 Q N -0.541 119.356 119.800 0.162 0.000 2.084 108 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 108 Q C 2.153 178.186 176.000 0.056 0.000 0.978 108 Q CA 1.823 57.667 55.803 0.068 0.000 0.844 108 Q CB -0.334 28.369 28.738 -0.058 0.000 0.898 108 Q HN 0.496 nan 8.270 nan 0.000 0.426 109 Y N -0.914 119.473 120.300 0.146 0.000 2.314 109 Y HA -0.162 4.388 4.550 0.001 0.000 0.293 109 Y C 1.973 177.999 175.900 0.211 0.000 1.129 109 Y CA 0.731 58.913 58.100 0.137 0.000 1.201 109 Y CB -0.340 38.168 38.460 0.080 0.000 0.999 109 Y HN 0.087 nan 8.280 nan 0.000 0.541 110 F N -0.594 119.507 119.950 0.251 0.000 2.234 110 F HA -0.170 4.358 4.527 0.001 0.000 0.299 110 F C 2.586 178.575 175.800 0.314 0.000 1.087 110 F CA 1.411 59.562 58.000 0.251 0.000 1.340 110 F CB -0.525 38.584 39.000 0.181 0.000 1.031 110 F HN -0.072 nan 8.300 nan 0.000 0.500 111 S N 0.092 115.939 115.700 0.244 0.000 2.371 111 S HA -0.104 4.367 4.470 0.001 0.000 0.224 111 S C 2.195 176.862 174.600 0.111 0.000 1.029 111 S CA 1.320 59.605 58.200 0.142 0.000 0.978 111 S CB -0.424 62.876 63.200 0.167 0.000 0.833 111 S HN 0.396 nan 8.310 nan 0.000 0.466 112 I N 0.456 121.118 120.570 0.153 0.000 2.142 112 I HA -0.179 3.991 4.170 0.001 0.000 0.240 112 I C 2.274 178.558 176.117 0.278 0.000 1.078 112 I CA 1.811 63.230 61.300 0.200 0.000 1.343 112 I CB -0.563 37.542 38.000 0.176 0.000 1.046 112 I HN 0.442 nan 8.210 nan 0.000 0.405 113 Y N 1.719 122.070 120.300 0.086 0.000 2.114 113 Y HA -0.271 4.280 4.550 0.001 0.000 0.282 113 Y C 2.289 178.251 175.900 0.104 0.000 1.165 113 Y CA 1.682 59.808 58.100 0.044 0.000 1.148 113 Y CB -0.421 38.015 38.460 -0.041 0.000 0.972 113 Y HN 0.019 nan 8.280 nan 0.000 0.504 114 L N 0.030 121.170 121.223 -0.138 0.000 2.353 114 L HA -0.172 4.168 4.340 0.001 0.000 0.220 114 L C 2.515 179.297 176.870 -0.148 0.000 1.133 114 L CA 1.217 55.907 54.840 -0.250 0.000 0.798 114 L CB -1.308 40.649 42.059 -0.171 0.000 0.922 114 L HN 0.540 nan 8.230 nan 0.000 0.445 115 G N -1.113 107.694 108.800 0.012 0.000 2.394 115 G HA2 -0.266 3.694 3.960 0.001 0.000 0.215 115 G HA3 -0.266 3.694 3.960 0.001 0.000 0.215 115 G C 1.272 176.212 174.900 0.066 0.000 1.165 115 G CA 0.236 45.358 45.100 0.037 0.000 0.784 115 G HN 0.217 nan 8.290 nan 0.000 0.535 116 Y N 0.786 121.104 120.300 0.031 0.000 2.200 116 Y HA -0.008 4.543 4.550 0.001 0.000 0.290 116 Y C 2.805 178.717 175.900 0.020 0.000 1.137 116 Y CA 0.258 58.496 58.100 0.230 0.000 1.163 116 Y CB -0.125 38.629 38.460 0.490 0.000 0.988 116 Y HN 0.065 nan 8.280 nan 0.000 0.518 117 I N -1.125 119.369 120.570 -0.127 0.000 2.454 117 I HA -0.281 3.890 4.170 0.001 0.000 0.254 117 I C 2.518 178.256 176.117 -0.631 0.000 1.156 117 I CA 1.451 62.416 61.300 -0.559 0.000 1.433 117 I CB -1.433 35.961 38.000 -1.011 0.000 1.082 117 I HN 0.195 nan 8.210 nan 0.000 0.432 118 S N 0.923 116.401 115.700 -0.371 0.000 2.345 118 S HA -0.060 4.411 4.470 0.001 0.000 0.219 118 S C 2.133 176.614 174.600 -0.199 0.000 1.031 118 S CA 0.810 58.839 58.200 -0.285 0.000 0.984 118 S CB -0.079 62.995 63.200 -0.209 0.000 0.874 118 S HN 0.304 nan 8.310 nan 0.000 0.451 119 I N 1.861 122.339 120.570 -0.153 0.000 2.127 119 I HA -0.215 3.956 4.170 0.001 0.000 0.241 119 I C 2.875 178.831 176.117 -0.269 0.000 1.075 119 I CA 1.242 62.476 61.300 -0.111 0.000 1.334 119 I CB -0.689 37.296 38.000 -0.026 0.000 1.040 119 I HN 0.415 nan 8.210 nan 0.000 0.405 120 A N -0.018 122.529 122.820 -0.455 0.000 1.927 120 A HA -0.302 4.018 4.320 0.001 0.000 0.220 120 A C 2.110 179.584 177.584 -0.184 0.000 1.185 120 A CA 2.010 53.705 52.037 -0.569 0.000 0.639 120 A CB -1.382 17.363 19.000 -0.426 0.000 0.820 120 A HN 0.553 nan 8.150 nan 0.000 0.451 121 H N -3.357 115.554 119.070 -0.265 0.000 2.495 121 H HA -0.106 4.450 4.556 0.001 0.000 0.287 121 H C 1.921 177.148 175.328 -0.169 0.000 1.033 121 H CA 1.065 56.997 56.048 -0.193 0.000 1.307 121 H CB 0.060 29.717 29.762 -0.174 0.000 1.401 121 H HN 0.783 nan 8.280 nan 0.000 0.555 122 H N -0.657 118.275 119.070 -0.230 0.000 2.547 122 H HA -0.067 4.489 4.556 0.000 0.000 0.272 122 H C 0.027 175.007 175.328 -0.581 0.000 0.989 122 H CA 0.902 56.700 56.048 -0.416 0.000 1.214 122 H CB 0.271 29.717 29.762 -0.526 0.000 1.389 122 H HN 0.264 nan 8.280 nan 0.000 0.577 123 Y N -0.646 119.527 120.300 -0.211 0.000 2.721 123 Y HA 0.209 4.759 4.550 0.001 0.000 0.251 123 Y C 0.234 176.009 175.900 -0.209 0.000 1.136 123 Y CA -0.783 57.155 58.100 -0.270 0.000 1.142 123 Y CB -0.584 37.712 38.460 -0.273 0.000 1.212 123 Y HN 0.079 nan 8.280 nan 0.000 0.565 124 N N -0.106 118.546 118.700 -0.081 0.000 2.661 124 N HA -0.253 4.487 4.740 0.001 0.000 0.249 124 N C -0.425 175.046 175.510 -0.066 0.000 1.142 124 N CA 0.931 53.931 53.050 -0.082 0.000 0.727 124 N CB -1.511 36.932 38.487 -0.073 0.000 1.099 124 N HN 0.447 nan 8.380 nan 0.000 0.558 125 I N 0.980 121.497 120.570 -0.089 0.000 2.668 125 I HA -0.076 4.095 4.170 0.001 0.000 0.285 125 I C 0.796 176.886 176.117 -0.044 0.000 1.168 125 I CA 0.317 61.557 61.300 -0.100 0.000 1.424 125 I CB 0.349 38.174 38.000 -0.291 0.000 1.377 125 I HN 0.038 nan 8.210 nan 0.000 0.560 126 E N 6.590 126.795 120.200 0.009 0.000 2.265 126 E HA 0.095 4.445 4.350 0.001 0.000 0.272 126 E C -0.296 176.353 176.600 0.081 0.000 1.067 126 E CA -0.036 56.390 56.400 0.044 0.000 0.900 126 E CB 0.976 30.708 29.700 0.052 0.000 1.017 126 E HN 0.425 nan 8.360 nan 0.000 0.431 127 V N 1.867 121.843 119.914 0.104 0.000 2.271 127 V HA 0.201 4.321 4.120 0.001 0.000 0.259 127 V C -1.574 174.675 176.094 0.259 0.000 1.030 127 V CA -1.369 61.026 62.300 0.158 0.000 0.957 127 V CB 0.902 32.778 31.823 0.087 0.000 1.186 127 V HN 0.381 nan 8.190 nan 0.000 0.471 128 P HA -0.168 nan 4.420 nan 0.000 0.218 128 P C 1.677 179.128 177.300 0.252 0.000 1.149 128 P CA 2.216 65.442 63.100 0.211 0.000 0.817 128 P CB 0.059 31.851 31.700 0.153 0.000 0.785 129 T N -3.781 110.951 114.554 0.296 0.000 2.881 129 T HA -0.186 4.164 4.350 0.001 0.000 0.270 129 T C 1.654 176.562 174.700 0.347 0.000 1.068 129 T CA 0.476 62.748 62.100 0.287 0.000 1.131 129 T CB -1.268 67.785 68.868 0.307 0.000 0.871 129 T HN -0.102 nan 8.240 nan 0.000 0.479 130 F N 3.839 123.962 119.950 0.288 0.000 1.988 130 F HA -0.099 4.428 4.527 0.001 0.000 0.296 130 F C 1.841 177.777 175.800 0.228 0.000 1.178 130 F CA 1.931 60.114 58.000 0.305 0.000 1.174 130 F CB -0.978 38.189 39.000 0.278 0.000 0.963 130 F HN 0.126 nan 8.300 nan 0.000 0.489 131 N N 0.133 119.006 118.700 0.289 0.000 2.580 131 N HA -0.178 4.562 4.740 0.001 0.000 0.193 131 N C 1.238 176.777 175.510 0.048 0.000 1.075 131 N CA 1.308 54.432 53.050 0.123 0.000 0.921 131 N CB -0.217 38.391 38.487 0.201 0.000 0.950 131 N HN 0.463 nan 8.380 nan 0.000 0.449 132 K N -1.246 119.192 120.400 0.063 0.000 2.313 132 K HA 0.097 4.417 4.320 0.001 0.000 0.197 132 K C 1.845 178.450 176.600 0.008 0.000 1.061 132 K CA 1.234 57.548 56.287 0.044 0.000 0.980 132 K CB 0.321 32.863 32.500 0.070 0.000 0.888 132 K HN 0.348 nan 8.250 nan 0.000 0.502 133 T N -0.228 114.324 114.554 -0.003 0.000 3.004 133 T HA -0.013 4.337 4.350 0.001 0.000 0.243 133 T C 1.958 176.622 174.700 -0.060 0.000 1.020 133 T CA 0.056 62.141 62.100 -0.024 0.000 1.145 133 T CB -0.339 68.528 68.868 -0.003 0.000 0.876 133 T HN -0.037 nan 8.240 nan 0.000 0.449 134 I N 2.871 123.341 120.570 -0.167 0.000 2.132 134 I HA -0.325 3.845 4.170 0.001 0.000 0.238 134 I C 2.357 178.454 176.117 -0.034 0.000 1.012 134 I CA 2.187 63.379 61.300 -0.181 0.000 1.288 134 I CB -1.124 36.464 38.000 -0.687 0.000 0.997 134 I HN 0.336 nan 8.210 nan 0.000 0.402 135 T N 0.174 114.698 114.554 -0.051 0.000 2.635 135 T HA -0.228 4.122 4.350 0.001 0.000 0.267 135 T C 2.047 176.758 174.700 0.019 0.000 1.040 135 T CA 2.522 64.625 62.100 0.005 0.000 1.156 135 T CB -0.657 68.213 68.868 0.002 0.000 0.863 135 T HN 0.723 nan 8.240 nan 0.000 0.430 136 S N 1.442 117.144 115.700 0.003 0.000 2.399 136 S HA -0.167 4.303 4.470 0.001 0.000 0.231 136 S C 1.660 176.264 174.600 0.007 0.000 1.022 136 S CA 1.446 59.650 58.200 0.006 0.000 0.983 136 S CB -0.498 62.696 63.200 -0.011 0.000 0.803 136 S HN 0.352 nan 8.310 nan 0.000 0.480 137 D N 1.891 122.285 120.400 -0.010 0.000 2.097 137 D HA 0.020 4.660 4.640 0.001 0.000 0.195 137 D C 1.960 178.213 176.300 -0.078 0.000 0.989 137 D CA 1.153 55.121 54.000 -0.052 0.000 0.827 137 D CB -0.453 40.376 40.800 0.049 0.000 0.966 137 D HN 0.393 nan 8.370 nan 0.000 0.456 138 L N 0.199 121.444 121.223 0.037 0.000 2.201 138 L HA -0.081 4.259 4.340 0.001 0.000 0.212 138 L C 2.275 179.202 176.870 0.094 0.000 1.105 138 L CA 0.837 55.742 54.840 0.107 0.000 0.775 138 L CB -0.215 41.968 42.059 0.206 0.000 0.913 138 L HN -0.005 nan 8.230 nan 0.000 0.440 139 K N -1.026 119.411 120.400 0.062 0.000 2.365 139 K HA -0.160 4.160 4.320 0.001 0.000 0.197 139 K C 2.114 178.729 176.600 0.026 0.000 1.042 139 K CA 0.517 56.836 56.287 0.053 0.000 0.987 139 K CB 0.112 32.638 32.500 0.043 0.000 0.779 139 K HN 0.315 nan 8.250 nan 0.000 0.484 140 H N 0.021 119.033 119.070 -0.096 0.000 2.547 140 H HA 0.083 4.640 4.556 0.001 0.000 0.272 140 H C 1.471 176.678 175.328 -0.202 0.000 0.971 140 H CA 0.562 56.533 56.048 -0.129 0.000 1.245 140 H CB 0.471 30.151 29.762 -0.136 0.000 1.440 140 H HN 0.166 nan 8.280 nan 0.000 0.540 141 L N -0.603 120.472 121.223 -0.246 0.000 2.408 141 L HA 0.000 4.341 4.340 0.001 0.000 0.215 141 L C 1.058 177.545 176.870 -0.638 0.000 1.081 141 L CA 0.348 54.874 54.840 -0.523 0.000 0.840 141 L CB 0.053 41.627 42.059 -0.807 0.000 1.002 141 L HN 0.125 nan 8.230 nan 0.000 0.468 142 Y N -1.612 118.667 120.300 -0.035 0.000 2.500 142 Y HA 0.106 4.657 4.550 0.001 0.000 0.246 142 Y C 1.615 177.534 175.900 0.031 0.000 1.146 142 Y CA -0.694 57.432 58.100 0.043 0.000 1.230 142 Y CB 0.001 38.513 38.460 0.086 0.000 1.214 142 Y HN 0.011 nan 8.280 nan 0.000 0.526 143 D N 0.714 121.160 120.400 0.076 0.000 2.078 143 D HA -0.096 4.544 4.640 0.001 0.000 0.193 143 D C 0.871 177.186 176.300 0.026 0.000 0.990 143 D CA 1.449 55.476 54.000 0.045 0.000 0.827 143 D CB 0.169 40.965 40.800 -0.007 0.000 0.975 143 D HN -0.045 nan 8.370 nan 0.000 0.451 144 K N 1.502 121.886 120.400 -0.026 0.000 3.127 144 K HA 0.208 4.528 4.320 0.001 0.000 0.236 144 K C 0.007 176.575 176.600 -0.055 0.000 1.271 144 K CA -0.232 56.031 56.287 -0.040 0.000 1.224 144 K CB 0.772 33.233 32.500 -0.065 0.000 1.482 144 K HN -0.005 nan 8.250 nan 0.000 0.435 145 R N -0.065 120.415 120.500 -0.033 0.000 2.758 145 R HA 0.374 4.714 4.340 0.001 0.000 0.265 145 R C 1.288 177.448 176.300 -0.233 0.000 1.016 145 R CA -0.200 55.817 56.100 -0.139 0.000 1.040 145 R CB 1.130 31.375 30.300 -0.091 0.000 1.152 145 R HN 0.339 nan 8.270 nan 0.000 0.503 146 T N -4.543 109.771 114.554 -0.401 0.000 3.154 146 T HA 0.096 4.446 4.350 0.001 0.000 0.258 146 T C 0.196 174.604 174.700 -0.486 0.000 0.899 146 T CA -0.048 61.855 62.100 -0.329 0.000 0.908 146 T CB 0.401 69.165 68.868 -0.174 0.000 1.260 146 T HN 0.561 nan 8.240 nan 0.000 0.521 147 T N 1.104 115.258 114.554 -0.667 0.000 2.921 147 T HA 0.747 5.097 4.350 0.001 0.000 0.297 147 T C -1.163 172.947 174.700 -0.984 0.000 1.013 147 T CA -0.696 61.017 62.100 -0.646 0.000 0.990 147 T CB 1.464 70.090 68.868 -0.404 0.000 1.023 147 T HN 0.168 nan 8.240 nan 0.000 0.447 148 F N 1.539 121.275 119.950 -0.357 0.000 2.432 148 F HA 0.784 5.311 4.527 0.001 0.000 0.329 148 F C -0.143 175.438 175.800 -0.365 0.000 1.076 148 F CA -1.319 56.463 58.000 -0.364 0.000 1.018 148 F CB 1.037 39.895 39.000 -0.238 0.000 1.201 148 F HN 0.499 nan 8.300 nan 0.000 0.489 149 F N -0.694 119.515 119.950 0.431 0.000 2.613 149 F HA 0.561 5.089 4.527 0.001 0.000 0.342 149 F C 1.440 177.570 175.800 0.549 0.000 1.066 149 F CA -0.861 57.395 58.000 0.428 0.000 1.002 149 F CB 0.324 39.461 39.000 0.229 0.000 1.319 149 F HN 0.569 nan 8.300 nan 0.000 0.495 150 G N 0.578 109.826 108.800 0.746 0.000 2.599 150 G HA2 -0.352 3.608 3.960 0.001 0.000 0.219 150 G HA3 -0.352 3.608 3.960 0.001 0.000 0.219 150 G C 1.553 176.725 174.900 0.452 0.000 1.193 150 G CA 1.629 47.045 45.100 0.527 0.000 0.778 150 G HN 0.620 nan 8.290 nan 0.000 0.589 151 I N 1.353 122.152 120.570 0.382 0.000 2.381 151 I HA -0.165 4.005 4.170 0.001 0.000 0.255 151 I C 1.898 178.217 176.117 0.336 0.000 1.140 151 I CA 1.518 63.005 61.300 0.311 0.000 1.404 151 I CB -0.238 37.919 38.000 0.262 0.000 1.075 151 I HN 0.153 nan 8.210 nan 0.000 0.433 152 D N -0.767 119.855 120.400 0.370 0.000 2.149 152 D HA -0.185 4.455 4.640 0.001 0.000 0.201 152 D C 2.047 178.345 176.300 -0.002 0.000 0.972 152 D CA 1.454 55.603 54.000 0.248 0.000 0.835 152 D CB -0.229 40.708 40.800 0.228 0.000 0.966 152 D HN 0.433 nan 8.370 nan 0.000 0.476 153 Y N 1.406 121.774 120.300 0.114 0.000 2.263 153 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 153 Y C 2.496 178.450 175.900 0.090 0.000 1.130 153 Y CA 0.773 58.904 58.100 0.052 0.000 1.179 153 Y CB -0.184 38.273 38.460 -0.005 0.000 0.998 153 Y HN -0.031 nan 8.280 nan 0.000 0.532 154 E N 0.706 121.062 120.200 0.261 0.000 2.051 154 E HA -0.203 4.147 4.350 0.001 0.000 0.192 154 E C 2.010 178.714 176.600 0.174 0.000 0.991 154 E CA 1.534 58.050 56.400 0.192 0.000 0.799 154 E CB -0.303 29.507 29.700 0.183 0.000 0.748 154 E HN 0.459 nan 8.360 nan 0.000 0.449 155 I N 0.373 121.075 120.570 0.220 0.000 2.264 155 I HA -0.250 3.920 4.170 0.001 0.000 0.248 155 I C 2.315 178.550 176.117 0.198 0.000 1.111 155 I CA 0.594 62.053 61.300 0.265 0.000 1.382 155 I CB -0.085 38.188 38.000 0.455 0.000 1.060 155 I HN 0.092 nan 8.210 nan 0.000 0.418 156 V N -0.197 119.789 119.914 0.120 0.000 2.515 156 V HA -0.224 3.896 4.120 0.001 0.000 0.250 156 V C 2.446 178.595 176.094 0.092 0.000 1.058 156 V CA 1.876 64.216 62.300 0.067 0.000 1.064 156 V CB -0.113 31.703 31.823 -0.012 0.000 0.675 156 V HN 0.367 nan 8.190 nan 0.000 0.461 157 S N 0.054 115.814 115.700 0.100 0.000 2.387 157 S HA -0.144 4.326 4.470 0.001 0.000 0.226 157 S C 1.714 176.342 174.600 0.047 0.000 1.026 157 S CA 1.537 59.776 58.200 0.065 0.000 0.972 157 S CB -0.409 62.828 63.200 0.062 0.000 0.814 157 S HN 0.724 nan 8.310 nan 0.000 0.477 158 N N 1.109 119.847 118.700 0.062 0.000 2.142 158 N HA 0.030 4.770 4.740 0.001 0.000 0.186 158 N C 1.603 177.145 175.510 0.054 0.000 1.023 158 N CA 0.867 53.938 53.050 0.035 0.000 0.852 158 N CB -0.190 38.320 38.487 0.038 0.000 0.998 158 N HN 0.252 nan 8.380 nan 0.000 0.424 159 L N 0.836 122.123 121.223 0.107 0.000 2.093 159 L HA -0.095 4.245 4.340 0.001 0.000 0.208 159 L C 1.881 178.824 176.870 0.123 0.000 1.085 159 L CA 0.809 55.737 54.840 0.147 0.000 0.755 159 L CB -0.260 41.906 42.059 0.178 0.000 0.904 159 L HN 0.236 nan 8.230 nan 0.000 0.435 160 L N -0.072 121.208 121.223 0.096 0.000 2.549 160 L HA -0.147 4.194 4.340 0.001 0.000 0.229 160 L C 1.916 178.826 176.870 0.066 0.000 1.158 160 L CA 0.564 55.462 54.840 0.096 0.000 0.842 160 L CB -0.487 41.615 42.059 0.071 0.000 0.952 160 L HN 0.374 nan 8.230 nan 0.000 0.452 161 N N -0.085 118.642 118.700 0.044 0.000 2.415 161 N HA -0.092 4.649 4.740 0.001 0.000 0.174 161 N C 1.242 176.766 175.510 0.024 0.000 1.048 161 N CA 0.966 54.022 53.050 0.009 0.000 0.895 161 N CB 0.556 39.022 38.487 -0.036 0.000 1.036 161 N HN 0.139 nan 8.380 nan 0.000 0.449 162 V N -2.279 117.660 119.914 0.041 0.000 3.346 162 V HA 0.494 4.614 4.120 0.001 0.000 0.309 162 V C -0.308 175.923 176.094 0.229 0.000 1.457 162 V CA -0.357 61.970 62.300 0.044 0.000 1.069 162 V CB 0.031 31.673 31.823 -0.302 0.000 0.944 162 V HN -0.005 nan 8.190 nan 0.000 0.449 163 L N 1.205 122.557 121.223 0.214 0.000 2.350 163 L HA 0.866 5.207 4.340 0.001 0.000 0.260 163 L C -2.646 174.329 176.870 0.175 0.000 1.015 163 L CA -1.983 53.000 54.840 0.239 0.000 0.821 163 L CB 2.223 44.423 42.059 0.236 0.000 1.370 163 L HN -0.018 nan 8.230 nan 0.000 0.416 164 P HA 0.104 nan 4.420 nan 0.000 0.272 164 P C -0.087 177.303 177.300 0.151 0.000 1.223 164 P CA -0.059 63.126 63.100 0.141 0.000 0.784 164 P CB 0.329 32.097 31.700 0.114 0.000 0.923 165 Y N 2.229 122.559 120.300 0.050 0.000 2.114 165 Y HA -0.294 4.256 4.550 0.001 0.000 0.282 165 Y C 2.205 178.134 175.900 0.049 0.000 1.165 165 Y CA 2.116 60.241 58.100 0.043 0.000 1.148 165 Y CB -0.544 37.936 38.460 0.033 0.000 0.972 165 Y HN 0.358 nan 8.280 nan 0.000 0.504 166 E N 0.633 120.775 120.200 -0.096 0.000 2.070 166 E HA -0.217 4.133 4.350 0.001 0.000 0.197 166 E C 1.882 178.381 176.600 -0.169 0.000 1.004 166 E CA 1.959 58.249 56.400 -0.183 0.000 0.805 166 E CB -0.299 29.382 29.700 -0.031 0.000 0.744 166 E HN 0.649 nan 8.360 nan 0.000 0.451 167 E N -0.916 119.245 120.200 -0.066 0.000 2.515 167 E HA -0.069 4.281 4.350 0.001 0.000 0.201 167 E C 1.045 177.622 176.600 -0.038 0.000 1.071 167 E CA 0.448 56.833 56.400 -0.026 0.000 0.880 167 E CB 0.392 30.114 29.700 0.038 0.000 0.828 167 E HN 0.148 nan 8.360 nan 0.000 0.540 168 V N -0.474 119.370 119.914 -0.116 0.000 3.473 168 V HA -0.115 4.006 4.120 0.001 0.000 0.253 168 V C 2.225 178.219 176.094 -0.166 0.000 1.340 168 V CA 0.919 63.167 62.300 -0.088 0.000 1.103 168 V CB 0.675 32.500 31.823 0.004 0.000 0.881 168 V HN 0.258 nan 8.190 nan 0.000 0.451 169 S N 0.734 116.202 115.700 -0.387 0.000 2.359 169 S HA -0.277 4.193 4.470 0.001 0.000 0.224 169 S C 2.183 176.679 174.600 -0.175 0.000 1.035 169 S CA 2.184 60.186 58.200 -0.330 0.000 1.018 169 S CB -0.784 62.045 63.200 -0.618 0.000 0.876 169 S HN 0.506 nan 8.310 nan 0.000 0.448 170 S N 1.297 116.894 115.700 -0.172 0.000 2.402 170 S HA -0.055 4.416 4.470 0.001 0.000 0.233 170 S C 1.740 176.285 174.600 -0.092 0.000 1.030 170 S CA 1.452 59.586 58.200 -0.110 0.000 1.003 170 S CB -0.711 62.441 63.200 -0.080 0.000 0.813 170 S HN 0.648 nan 8.310 nan 0.000 0.477 171 I N 0.471 120.975 120.570 -0.110 0.000 2.716 171 I HA -0.014 4.156 4.170 0.001 0.000 0.259 171 I C 1.975 177.940 176.117 -0.254 0.000 1.172 171 I CA 0.643 61.841 61.300 -0.170 0.000 1.478 171 I CB -0.214 37.674 38.000 -0.187 0.000 1.104 171 I HN 0.327 nan 8.210 nan 0.000 0.439 172 I N 0.577 121.064 120.570 -0.139 0.000 2.286 172 I HA -0.229 3.941 4.170 0.001 0.000 0.245 172 I C 2.461 178.609 176.117 0.051 0.000 1.104 172 I CA 0.896 62.175 61.300 -0.035 0.000 1.397 172 I CB -0.419 37.684 38.000 0.171 0.000 1.072 172 I HN 0.106 nan 8.210 nan 0.000 0.417 173 K N 0.593 121.007 120.400 0.023 0.000 2.077 173 K HA -0.126 4.195 4.320 0.001 0.000 0.213 173 K C -1.034 175.630 176.600 0.106 0.000 1.051 173 K CA 1.313 57.635 56.287 0.058 0.000 0.929 173 K CB -2.055 30.401 32.500 -0.074 0.000 0.715 173 K HN 0.317 nan 8.250 nan 0.000 0.451 177 P HA 0.310 nan 4.420 nan 0.000 0.274 177 P C -0.721 176.732 177.300 0.256 0.000 1.256 177 P CA -0.175 63.099 63.100 0.289 0.000 0.795 177 P CB 1.068 32.821 31.700 0.087 0.000 1.038 178 I N 1.462 122.210 120.570 0.297 0.000 2.396 178 I HA 0.021 4.192 4.170 0.001 0.000 0.292 178 I C 1.472 177.700 176.117 0.186 0.000 0.999 178 I CA -0.357 61.045 61.300 0.171 0.000 1.310 178 I CB 1.310 39.362 38.000 0.086 0.000 1.404 178 I HN 0.236 nan 8.210 nan 0.000 0.496 179 V N 1.483 121.474 119.914 0.129 0.000 3.570 179 V HA 0.408 4.528 4.120 0.001 0.000 0.257 179 V C 0.336 176.402 176.094 -0.047 0.000 1.272 179 V CA 0.429 62.780 62.300 0.085 0.000 1.079 179 V CB 0.595 32.474 31.823 0.093 0.000 0.829 179 V HN 0.638 nan 8.190 nan 0.000 0.454 180 D N 0.741 121.067 120.400 -0.124 0.000 2.601 180 D HA 0.477 5.118 4.640 0.001 0.000 0.230 180 D C -1.076 174.901 176.300 -0.539 0.000 1.106 180 D CA 0.022 53.788 54.000 -0.391 0.000 0.873 180 D CB 2.472 42.897 40.800 -0.624 0.000 1.515 180 D HN 0.264 nan 8.370 nan 0.000 0.468 181 S N 0.415 115.763 115.700 -0.585 0.000 2.541 181 S HA 0.530 5.000 4.470 0.001 0.000 0.283 181 S C -0.909 173.240 174.600 -0.753 0.000 1.196 181 S CA -0.443 57.509 58.200 -0.414 0.000 1.062 181 S CB 0.300 63.379 63.200 -0.201 0.000 1.009 181 S HN 0.313 nan 8.310 nan 0.000 0.502 182 F N 2.942 122.743 119.950 -0.248 0.000 2.688 182 F HA 0.554 5.081 4.527 0.001 0.000 0.376 182 F C 0.832 176.564 175.800 -0.113 0.000 1.428 182 F CA 0.182 57.995 58.000 -0.313 0.000 1.156 182 F CB 0.803 39.374 39.000 -0.716 0.000 1.141 182 F HN 1.028 nan 8.300 nan 0.000 0.521 183 G N 0.449 109.281 108.800 0.052 0.000 2.675 183 G HA2 -0.195 3.766 3.960 0.001 0.000 0.686 183 G HA3 -0.195 3.766 3.960 0.001 0.000 0.686 183 G C 0.570 175.495 174.900 0.042 0.000 1.215 183 G CA -0.845 44.252 45.100 -0.004 0.000 0.777 183 G HN 0.282 nan 8.290 nan 0.000 0.638 184 K N -0.034 120.353 120.400 -0.022 0.000 2.160 184 K HA -0.135 4.185 4.320 0.001 0.000 0.206 184 K C 1.853 178.472 176.600 0.032 0.000 1.047 184 K CA 1.895 58.181 56.287 -0.001 0.000 0.930 184 K CB -0.101 32.380 32.500 -0.031 0.000 0.720 184 K HN 0.532 nan 8.250 nan 0.000 0.450 185 D N 0.228 120.650 120.400 0.037 0.000 2.078 185 D HA -0.191 4.449 4.640 0.001 0.000 0.193 185 D C 1.741 178.118 176.300 0.128 0.000 0.990 185 D CA 1.153 55.195 54.000 0.069 0.000 0.827 185 D CB -0.488 40.352 40.800 0.067 0.000 0.975 185 D HN 0.195 nan 8.370 nan 0.000 0.451 186 Y N 1.779 122.109 120.300 0.050 0.000 2.165 186 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 186 Y C 1.645 177.558 175.900 0.023 0.000 1.155 186 Y CA 1.744 59.889 58.100 0.075 0.000 1.164 186 Y CB -0.193 38.362 38.460 0.159 0.000 0.978 186 Y HN -0.138 nan 8.280 nan 0.000 0.513 187 D N 0.295 120.809 120.400 0.191 0.000 2.149 187 D HA -0.224 4.416 4.640 0.001 0.000 0.198 187 D C 2.336 178.633 176.300 -0.005 0.000 0.990 187 D CA 1.335 55.374 54.000 0.066 0.000 0.839 187 D CB -0.463 40.377 40.800 0.067 0.000 0.948 187 D HN 0.417 nan 8.370 nan 0.000 0.460 188 L N 0.581 121.813 121.223 0.015 0.000 2.072 188 L HA -0.140 4.201 4.340 0.001 0.000 0.205 188 L C 1.964 178.880 176.870 0.078 0.000 1.079 188 L CA 1.352 56.217 54.840 0.041 0.000 0.752 188 L CB -0.542 41.527 42.059 0.016 0.000 0.906 188 L HN 0.064 nan 8.230 nan 0.000 0.436 189 T N 1.069 115.624 114.554 0.003 0.000 2.746 189 T HA -0.197 4.153 4.350 0.001 0.000 0.267 189 T C 1.816 176.487 174.700 -0.049 0.000 1.039 189 T CA 1.887 63.990 62.100 0.005 0.000 1.142 189 T CB -0.372 68.491 68.868 -0.010 0.000 0.866 189 T HN 0.557 nan 8.240 nan 0.000 0.444 190 I N -0.290 120.096 120.570 -0.306 0.000 2.493 190 I HA -0.075 4.096 4.170 0.001 0.000 0.254 190 I C 2.361 178.531 176.117 0.088 0.000 1.160 190 I CA 1.275 62.355 61.300 -0.366 0.000 1.445 190 I CB -0.551 37.009 38.000 -0.734 0.000 1.086 190 I HN 0.163 nan 8.210 nan 0.000 0.433 191 Q N 1.176 121.067 119.800 0.151 0.000 2.096 191 Q HA -0.095 4.246 4.340 0.001 0.000 0.197 191 Q C 2.257 178.399 176.000 0.236 0.000 0.964 191 Q CA 2.105 58.108 55.803 0.333 0.000 0.838 191 Q CB -0.047 28.987 28.738 0.494 0.000 0.906 191 Q HN 0.558 nan 8.270 nan 0.000 0.444 192 T N 0.564 115.261 114.554 0.237 0.000 2.684 192 T HA -0.157 4.194 4.350 0.001 0.000 0.267 192 T C 1.976 176.657 174.700 -0.032 0.000 1.036 192 T CA 1.487 63.613 62.100 0.044 0.000 1.148 192 T CB -0.358 68.595 68.868 0.141 0.000 0.863 192 T HN 0.058 nan 8.240 nan 0.000 0.436 193 V N 1.786 121.764 119.914 0.106 0.000 2.282 193 V HA -0.183 3.937 4.120 0.001 0.000 0.249 193 V C 2.528 178.613 176.094 -0.015 0.000 1.057 193 V CA 1.607 63.978 62.300 0.118 0.000 1.032 193 V CB -0.849 31.190 31.823 0.361 0.000 0.645 193 V HN 0.460 nan 8.190 nan 0.000 0.447 194 L N -0.579 120.655 121.223 0.019 0.000 2.017 194 L HA -0.182 4.159 4.340 0.001 0.000 0.208 194 L C 2.720 179.449 176.870 -0.234 0.000 1.073 194 L CA 1.650 56.453 54.840 -0.060 0.000 0.745 194 L CB -0.770 41.340 42.059 0.084 0.000 0.894 194 L HN 0.276 nan 8.230 nan 0.000 0.432 195 K N 0.511 120.727 120.400 -0.307 0.000 2.002 195 K HA -0.152 4.168 4.320 0.001 0.000 0.209 195 K C 1.916 178.301 176.600 -0.358 0.000 1.048 195 K CA 1.481 57.507 56.287 -0.435 0.000 0.930 195 K CB -0.267 31.787 32.500 -0.744 0.000 0.714 195 K HN 0.317 nan 8.250 nan 0.000 0.438 196 N N 0.926 119.440 118.700 -0.310 0.000 2.069 196 N HA -0.173 4.567 4.740 0.001 0.000 0.191 196 N C 1.765 177.097 175.510 -0.296 0.000 1.031 196 N CA 1.558 54.459 53.050 -0.247 0.000 0.852 196 N CB -0.410 37.980 38.487 -0.162 0.000 1.018 196 N HN 0.256 nan 8.380 nan 0.000 0.423 197 A N 0.975 123.550 122.820 -0.409 0.000 1.930 197 A HA -0.062 4.258 4.320 0.001 0.000 0.217 197 A C 2.241 179.353 177.584 -0.786 0.000 1.175 197 A CA 0.869 52.494 52.037 -0.686 0.000 0.627 197 A CB -0.585 17.714 19.000 -1.168 0.000 0.815 197 A HN 0.236 nan 8.150 nan 0.000 0.443 198 L N -0.424 120.434 121.223 -0.609 0.000 2.056 198 L HA -0.069 4.271 4.340 0.001 0.000 0.207 198 L C 2.376 179.105 176.870 -0.234 0.000 1.078 198 L CA 2.757 57.400 54.840 -0.328 0.000 0.749 198 L CB -1.143 40.796 42.059 -0.200 0.000 0.901 198 L HN 0.326 nan 8.230 nan 0.000 0.433 199 T N 0.197 114.609 114.554 -0.236 0.000 2.652 199 T HA -0.182 4.168 4.350 0.001 0.000 0.267 199 T C 1.991 176.590 174.700 -0.169 0.000 1.039 199 T CA 2.179 64.179 62.100 -0.166 0.000 1.153 199 T CB -0.342 68.423 68.868 -0.172 0.000 0.863 199 T HN 0.331 nan 8.240 nan 0.000 0.428 200 I N 1.002 121.435 120.570 -0.228 0.000 2.208 200 I HA -0.199 3.971 4.170 0.001 0.000 0.245 200 I C 2.655 178.606 176.117 -0.277 0.000 1.097 200 I CA 1.075 62.234 61.300 -0.236 0.000 1.363 200 I CB -0.336 37.499 38.000 -0.275 0.000 1.051 200 I HN 0.206 nan 8.210 nan 0.000 0.413 201 S N 0.415 115.910 115.700 -0.342 0.000 2.383 201 S HA -0.007 4.464 4.470 0.001 0.000 0.227 201 S C 1.206 175.750 174.600 -0.094 0.000 1.026 201 S CA 0.477 58.522 58.200 -0.259 0.000 0.981 201 S CB -0.065 63.031 63.200 -0.173 0.000 0.818 201 S HN 0.118 nan 8.310 nan 0.000 0.472 205 R N 0.908 121.411 120.500 0.006 0.000 3.774 205 R HA -0.142 4.198 4.340 0.001 0.000 0.320 205 R C -0.655 175.663 176.300 0.029 0.000 1.175 205 R CA 0.434 56.546 56.100 0.019 0.000 0.849 205 R CB -1.776 28.534 30.300 0.016 0.000 1.365 205 R HN 0.101 nan 8.270 nan 0.000 0.502 206 N N 1.541 120.261 118.700 0.033 0.000 2.968 206 N HA 0.068 4.809 4.740 0.001 0.000 0.271 206 N C 1.293 176.871 175.510 0.112 0.000 1.174 206 N CA -0.030 53.057 53.050 0.061 0.000 1.096 206 N CB 0.266 38.783 38.487 0.050 0.000 1.403 206 N HN 0.383 nan 8.380 nan 0.000 0.522 207 L N 1.439 122.740 121.223 0.131 0.000 2.079 207 L HA -0.167 4.174 4.340 0.001 0.000 0.210 207 L C 2.325 179.377 176.870 0.304 0.000 1.081 207 L CA 1.069 56.069 54.840 0.267 0.000 0.752 207 L CB -0.279 41.848 42.059 0.112 0.000 0.896 207 L HN 0.401 nan 8.230 nan 0.000 0.433 208 K N 0.099 120.606 120.400 0.177 0.000 2.103 208 K HA -0.180 4.140 4.320 0.001 0.000 0.207 208 K C 2.056 178.736 176.600 0.133 0.000 1.048 208 K CA 1.243 57.614 56.287 0.140 0.000 0.930 208 K CB 0.162 32.716 32.500 0.090 0.000 0.716 208 K HN 0.270 nan 8.250 nan 0.000 0.444 209 E N -0.303 119.989 120.200 0.154 0.000 2.170 209 E HA -0.053 4.297 4.350 0.001 0.000 0.191 209 E C 1.929 178.693 176.600 0.273 0.000 0.981 209 E CA 0.781 57.298 56.400 0.194 0.000 0.830 209 E CB 0.032 29.894 29.700 0.270 0.000 0.775 209 E HN 0.374 nan 8.360 nan 0.000 0.470 210 A N 1.478 124.424 122.820 0.211 0.000 1.902 210 A HA -0.254 4.067 4.320 0.001 0.000 0.217 210 A C 2.159 179.716 177.584 -0.045 0.000 1.181 210 A CA 1.815 53.937 52.037 0.143 0.000 0.623 210 A CB -0.554 18.547 19.000 0.168 0.000 0.818 210 A HN 0.221 nan 8.150 nan 0.000 0.443 211 Q N -2.101 117.604 119.800 -0.158 0.000 2.167 211 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 211 Q C 1.840 177.773 176.000 -0.112 0.000 0.970 211 Q CA 1.590 57.218 55.803 -0.292 0.000 0.855 211 Q CB -0.304 28.310 28.738 -0.206 0.000 0.911 211 Q HN 0.778 nan 8.270 nan 0.000 0.438 212 Y N 0.112 120.314 120.300 -0.163 0.000 2.070 212 Y HA -0.331 4.220 4.550 0.001 0.000 0.280 212 Y C 1.464 177.183 175.900 -0.302 0.000 1.148 212 Y CA 2.148 60.091 58.100 -0.261 0.000 1.125 212 Y CB -0.670 37.547 38.460 -0.405 0.000 0.975 212 Y HN 0.175 nan 8.280 nan 0.000 0.492 213 Y N -0.021 120.194 120.300 -0.142 0.000 2.224 213 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 213 Y C 2.511 178.297 175.900 -0.190 0.000 1.146 213 Y CA 1.647 59.599 58.100 -0.246 0.000 1.182 213 Y CB -0.641 37.753 38.460 -0.111 0.000 0.983 213 Y HN 0.162 nan 8.280 nan 0.000 0.524 214 I N 0.034 120.581 120.570 -0.037 0.000 2.226 214 I HA -0.335 3.836 4.170 0.001 0.000 0.245 214 I C 1.819 177.924 176.117 -0.019 0.000 1.100 214 I CA 1.631 62.906 61.300 -0.041 0.000 1.374 214 I CB -0.520 37.383 38.000 -0.162 0.000 1.057 214 I HN 0.358 nan 8.210 nan 0.000 0.413 215 N N 0.217 118.847 118.700 -0.116 0.000 2.084 215 N HA -0.199 4.542 4.740 0.001 0.000 0.190 215 N C 1.869 177.322 175.510 -0.095 0.000 1.030 215 N CA 0.864 53.849 53.050 -0.108 0.000 0.849 215 N CB -0.046 38.350 38.487 -0.151 0.000 1.012 215 N HN 0.324 nan 8.380 nan 0.000 0.423 216 Q N 0.612 120.273 119.800 -0.232 0.000 2.112 216 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 216 Q C 1.873 177.896 176.000 0.039 0.000 0.987 216 Q CA 1.246 56.958 55.803 -0.151 0.000 0.858 216 Q CB -0.639 27.844 28.738 -0.426 0.000 0.905 216 Q HN 0.423 nan 8.270 nan 0.000 0.420 217 F N 2.099 122.006 119.950 -0.071 0.000 2.146 217 F HA -0.141 4.387 4.527 0.001 0.000 0.298 217 F C 1.995 177.797 175.800 0.003 0.000 1.096 217 F CA 1.213 59.206 58.000 -0.013 0.000 1.275 217 F CB 0.145 39.136 39.000 -0.015 0.000 1.008 217 F HN 0.007 nan 8.300 nan 0.000 0.480 218 E N -0.724 119.471 120.200 -0.008 0.000 2.150 218 E HA -0.253 4.097 4.350 0.001 0.000 0.193 218 E C 2.017 178.559 176.600 -0.097 0.000 0.985 218 E CA 1.316 57.672 56.400 -0.073 0.000 0.814 218 E CB -0.786 28.927 29.700 0.022 0.000 0.752 218 E HN 0.576 nan 8.360 nan 0.000 0.466 219 H N 1.177 120.168 119.070 -0.133 0.000 2.353 219 H HA -0.002 4.554 4.556 0.001 0.000 0.300 219 H C 2.083 177.331 175.328 -0.133 0.000 1.090 219 H CA 1.261 57.246 56.048 -0.105 0.000 1.327 219 H CB -0.381 29.342 29.762 -0.065 0.000 1.383 219 H HN 0.040 nan 8.280 nan 0.000 0.508 220 L N 0.280 121.280 121.223 -0.372 0.000 2.129 220 L HA -0.208 4.132 4.340 0.001 0.000 0.212 220 L C 2.213 178.852 176.870 -0.384 0.000 1.087 220 L CA 1.634 56.223 54.840 -0.420 0.000 0.757 220 L CB -0.425 41.423 42.059 -0.353 0.000 0.896 220 L HN 0.335 nan 8.230 nan 0.000 0.434 221 K N -0.444 119.735 120.400 -0.368 0.000 2.442 221 K HA -0.104 4.216 4.320 0.001 0.000 0.198 221 K C 1.849 178.333 176.600 -0.193 0.000 1.042 221 K CA 1.566 57.695 56.287 -0.263 0.000 0.958 221 K CB -0.171 32.194 32.500 -0.225 0.000 0.766 221 K HN 0.490 nan 8.250 nan 0.000 0.474 222 T N -1.771 112.651 114.554 -0.220 0.000 3.044 222 T HA 0.192 4.542 4.350 0.001 0.000 0.250 222 T C 0.782 175.379 174.700 -0.172 0.000 1.081 222 T CA -0.295 61.714 62.100 -0.153 0.000 1.040 222 T CB -0.094 68.725 68.868 -0.081 0.000 0.962 222 T HN -0.054 nan 8.240 nan 0.000 0.506 223 I N 2.553 122.976 120.570 -0.246 0.000 2.556 223 I HA 0.180 4.350 4.170 0.001 0.000 0.284 223 I C 0.604 176.633 176.117 -0.146 0.000 1.114 223 I CA -0.552 60.626 61.300 -0.204 0.000 1.418 223 I CB 0.770 38.627 38.000 -0.237 0.000 1.394 223 I HN 0.155 nan 8.210 nan 0.000 0.552 224 K N 6.819 127.149 120.400 -0.118 0.000 2.401 224 K HA 0.018 4.338 4.320 0.001 0.000 0.278 224 K C 0.405 176.943 176.600 -0.104 0.000 1.018 224 K CA -0.017 56.212 56.287 -0.096 0.000 0.981 224 K CB 0.355 32.808 32.500 -0.078 0.000 0.933 224 K HN 0.701 nan 8.250 nan 0.000 0.477 225 N N 1.147 119.797 118.700 -0.084 0.000 2.800 225 N HA -0.257 4.483 4.740 0.001 0.000 0.250 225 N C -0.292 175.169 175.510 -0.082 0.000 1.078 225 N CA 0.971 53.976 53.050 -0.076 0.000 0.804 225 N CB -1.435 37.005 38.487 -0.078 0.000 1.135 225 N HN 0.625 nan 8.380 nan 0.000 0.565 226 I N 0.421 120.935 120.570 -0.093 0.000 2.532 226 I HA 0.149 4.320 4.170 0.001 0.000 0.292 226 I C 0.290 176.365 176.117 -0.069 0.000 1.014 226 I CA -0.125 61.124 61.300 -0.085 0.000 1.340 226 I CB 1.113 39.045 38.000 -0.114 0.000 1.422 226 I HN 0.014 nan 8.210 nan 0.000 0.528 227 S N 7.856 123.526 115.700 -0.049 0.000 2.474 227 S HA 0.451 4.922 4.470 0.001 0.000 0.320 227 S C -0.338 174.240 174.600 -0.037 0.000 1.067 227 S CA -0.805 57.370 58.200 -0.043 0.000 1.127 227 S CB -0.051 63.130 63.200 -0.033 0.000 0.971 227 S HN 0.357 nan 8.310 nan 0.000 0.472 228 I N 4.773 125.317 120.570 -0.043 0.000 2.441 228 I HA 0.182 4.352 4.170 0.001 0.000 0.287 228 I C 0.829 176.950 176.117 0.008 0.000 1.049 228 I CA -0.397 60.899 61.300 -0.008 0.000 1.381 228 I CB 0.564 38.544 38.000 -0.035 0.000 1.409 228 I HN 0.582 nan 8.210 nan 0.000 0.523 229 N N 4.963 123.684 118.700 0.036 0.000 2.416 229 N HA 0.042 4.782 4.740 0.001 0.000 0.265 229 N C 1.213 176.720 175.510 -0.006 0.000 1.195 229 N CA 0.288 53.292 53.050 -0.077 0.000 0.943 229 N CB 1.367 39.631 38.487 -0.372 0.000 1.115 229 N HN 0.796 nan 8.380 nan 0.000 0.481 230 G N 3.436 112.164 108.800 -0.120 0.000 2.469 230 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 230 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 230 G C 0.896 175.730 174.900 -0.109 0.000 1.136 230 G CA 0.879 45.882 45.100 -0.162 0.000 0.759 230 G HN 0.646 nan 8.290 nan 0.000 0.562 231 Y N -0.394 119.946 120.300 0.067 0.000 2.133 231 Y HA -0.022 4.529 4.550 0.000 0.000 0.287 231 Y C 2.686 178.772 175.900 0.310 0.000 1.134 231 Y CA 1.042 59.261 58.100 0.197 0.000 1.133 231 Y CB -0.865 37.693 38.460 0.163 0.000 0.987 231 Y HN 0.286 nan 8.280 nan 0.000 0.502 232 Y N -0.273 120.152 120.300 0.210 0.000 2.165 232 Y HA -0.324 4.226 4.550 0.000 0.000 0.286 232 Y C 2.380 178.230 175.900 -0.083 0.000 1.155 232 Y CA 0.751 58.868 58.100 0.028 0.000 1.164 232 Y CB -0.269 38.192 38.460 0.001 0.000 0.978 232 Y HN 0.152 nan 8.280 nan 0.000 0.513 233 D N 0.468 121.017 120.400 0.248 0.000 2.149 233 D HA -0.172 4.469 4.640 0.001 0.000 0.198 233 D C 1.909 178.288 176.300 0.131 0.000 0.990 233 D CA 0.791 54.934 54.000 0.237 0.000 0.839 233 D CB -0.158 40.831 40.800 0.316 0.000 0.948 233 D HN 0.145 nan 8.370 nan 0.000 0.460 234 L N 0.712 122.027 121.223 0.153 0.000 2.095 234 L HA 0.062 4.402 4.340 0.001 0.000 0.204 234 L C 2.105 179.133 176.870 0.263 0.000 1.080 234 L CA 1.682 56.597 54.840 0.126 0.000 0.759 234 L CB -0.841 41.227 42.059 0.015 0.000 0.914 234 L HN 0.108 nan 8.230 nan 0.000 0.439 235 E N -0.695 119.730 120.200 0.375 0.000 2.107 235 E HA -0.168 4.182 4.350 0.001 0.000 0.191 235 E C 2.264 178.948 176.600 0.140 0.000 0.982 235 E CA 0.954 57.526 56.400 0.286 0.000 0.809 235 E CB -0.077 29.674 29.700 0.085 0.000 0.756 235 E HN 0.561 nan 8.360 nan 0.000 0.459 236 I N 1.293 121.849 120.570 -0.024 0.000 2.439 236 I HA -0.204 3.966 4.170 0.001 0.000 0.251 236 I C 2.293 178.390 176.117 -0.033 0.000 1.139 236 I CA 0.494 61.706 61.300 -0.147 0.000 1.438 236 I CB -0.267 37.429 38.000 -0.507 0.000 1.085 236 I HN 0.193 nan 8.210 nan 0.000 0.427 237 N N 0.198 118.919 118.700 0.035 0.000 2.381 237 N HA -0.213 4.527 4.740 0.001 0.000 0.182 237 N C 1.776 177.328 175.510 0.071 0.000 1.025 237 N CA 1.007 54.090 53.050 0.055 0.000 0.888 237 N CB 0.072 38.600 38.487 0.069 0.000 0.965 237 N HN 0.431 nan 8.380 nan 0.000 0.438 238 Y N 1.424 121.727 120.300 0.005 0.000 2.153 238 Y HA -0.058 4.493 4.550 0.000 0.000 0.289 238 Y C 2.230 178.115 175.900 -0.024 0.000 1.127 238 Y CA 1.265 59.364 58.100 -0.002 0.000 1.131 238 Y CB -0.509 37.973 38.460 0.036 0.000 0.995 238 Y HN -0.093 nan 8.280 nan 0.000 0.505 239 L N 0.820 122.014 121.223 -0.048 0.000 2.079 239 L HA -0.245 4.095 4.340 0.001 0.000 0.210 239 L C 2.616 179.429 176.870 -0.096 0.000 1.081 239 L CA 1.954 56.714 54.840 -0.133 0.000 0.752 239 L CB -0.631 41.419 42.059 -0.015 0.000 0.896 239 L HN 0.223 nan 8.230 nan 0.000 0.433 240 K N -0.414 119.954 120.400 -0.053 0.000 2.103 240 K HA -0.217 4.103 4.320 0.001 0.000 0.207 240 K C 2.264 178.893 176.600 0.048 0.000 1.048 240 K CA 1.252 57.538 56.287 -0.001 0.000 0.930 240 K CB 0.104 32.602 32.500 -0.005 0.000 0.716 240 K HN 0.263 nan 8.250 nan 0.000 0.444 241 Q N 0.302 120.067 119.800 -0.058 0.000 2.083 241 Q HA -0.097 4.243 4.340 0.001 0.000 0.198 241 Q C 2.144 178.097 176.000 -0.078 0.000 0.969 241 Q CA 0.848 56.609 55.803 -0.070 0.000 0.838 241 Q CB -0.072 28.577 28.738 -0.148 0.000 0.900 241 Q HN 0.360 nan 8.270 nan 0.000 0.436 242 I N 0.240 120.679 120.570 -0.217 0.000 2.179 242 I HA -0.271 3.900 4.170 0.001 0.000 0.242 242 I C 2.319 178.468 176.117 0.054 0.000 1.088 242 I CA 1.135 62.352 61.300 -0.139 0.000 1.357 242 I CB -1.383 36.447 38.000 -0.284 0.000 1.051 242 I HN 0.187 nan 8.210 nan 0.000 0.409 243 Y N 2.178 122.442 120.300 -0.060 0.000 2.081 243 Y HA -0.335 4.215 4.550 0.001 0.000 0.280 243 Y C 2.767 178.669 175.900 0.003 0.000 1.163 243 Y CA 2.176 60.264 58.100 -0.020 0.000 1.135 243 Y CB -0.492 37.954 38.460 -0.024 0.000 0.970 243 Y HN 0.243 nan 8.280 nan 0.000 0.498 244 Q N -1.241 118.594 119.800 0.059 0.000 2.170 244 Q HA -0.186 4.154 4.340 0.001 0.000 0.203 244 Q C 2.124 178.099 176.000 -0.043 0.000 0.976 244 Q CA 1.663 57.453 55.803 -0.023 0.000 0.858 244 Q CB -0.415 28.384 28.738 0.102 0.000 0.907 244 Q HN 0.616 nan 8.270 nan 0.000 0.433 245 F N 0.790 120.677 119.950 -0.105 0.000 2.206 245 F HA -0.090 4.438 4.527 0.001 0.000 0.298 245 F C 1.554 177.295 175.800 -0.097 0.000 1.090 245 F CA 1.013 58.965 58.000 -0.081 0.000 1.323 245 F CB -0.007 38.961 39.000 -0.053 0.000 1.028 245 F HN -0.053 nan 8.300 nan 0.000 0.492 246 L N -0.604 120.500 121.223 -0.199 0.000 2.362 246 L HA -0.141 4.200 4.340 0.001 0.000 0.219 246 L C 2.095 178.767 176.870 -0.331 0.000 1.134 246 L CA 1.099 55.772 54.840 -0.278 0.000 0.807 246 L CB -0.871 41.106 42.059 -0.136 0.000 0.927 246 L HN 0.180 nan 8.230 nan 0.000 0.447 247 T N -0.581 113.754 114.554 -0.364 0.000 2.739 247 T HA -0.073 4.277 4.350 0.001 0.000 0.249 247 T C 0.987 175.548 174.700 -0.232 0.000 1.050 247 T CA 1.363 63.273 62.100 -0.317 0.000 1.165 247 T CB -0.026 68.630 68.868 -0.353 0.000 0.872 247 T HN 0.414 nan 8.240 nan 0.000 0.411 248 D N 0.335 120.611 120.400 -0.207 0.000 2.670 248 D HA 0.102 4.743 4.640 0.001 0.000 0.255 248 D C -0.367 175.818 176.300 -0.193 0.000 1.286 248 D CA -0.281 53.624 54.000 -0.158 0.000 0.830 248 D CB -0.249 40.499 40.800 -0.086 0.000 1.065 248 D HN -0.031 nan 8.370 nan 0.000 0.486 249 K N 1.125 121.284 120.400 -0.401 0.000 3.602 249 K HA -0.226 4.094 4.320 0.001 0.000 0.274 249 K C -0.225 176.307 176.600 -0.114 0.000 0.864 249 K CA 0.285 56.212 56.287 -0.600 0.000 0.682 249 K CB -1.903 30.375 32.500 -0.370 0.000 1.576 249 K HN 0.466 nan 8.250 nan 0.000 0.447 250 N N 2.108 120.854 118.700 0.077 0.000 2.420 250 N HA 0.071 4.812 4.740 0.001 0.000 0.249 250 N C 1.341 177.016 175.510 0.276 0.000 1.033 250 N CA -0.394 52.750 53.050 0.157 0.000 0.944 250 N CB 0.510 39.057 38.487 0.100 0.000 1.113 250 N HN 0.042 nan 8.380 nan 0.000 0.502 251 I N 2.558 123.231 120.570 0.170 0.000 2.185 251 I HA -0.283 3.888 4.170 0.001 0.000 0.246 251 I C 1.348 177.511 176.117 0.077 0.000 1.088 251 I CA 1.308 62.663 61.300 0.093 0.000 1.347 251 I CB -0.489 37.532 38.000 0.035 0.000 1.041 251 I HN 0.561 nan 8.210 nan 0.000 0.415 252 D N 0.255 120.699 120.400 0.073 0.000 2.144 252 D HA -0.101 4.539 4.640 0.001 0.000 0.200 252 D C 2.360 178.688 176.300 0.047 0.000 0.978 252 D CA 1.036 55.067 54.000 0.051 0.000 0.833 252 D CB 0.080 40.904 40.800 0.040 0.000 0.961 252 D HN 0.224 nan 8.370 nan 0.000 0.470 253 S N 0.007 115.755 115.700 0.080 0.000 2.348 253 S HA -0.196 4.275 4.470 0.001 0.000 0.221 253 S C 1.865 176.443 174.600 -0.037 0.000 1.033 253 S CA 0.704 58.937 58.200 0.054 0.000 1.010 253 S CB -0.489 62.793 63.200 0.137 0.000 0.891 253 S HN 0.324 nan 8.310 nan 0.000 0.442 254 Y N 2.292 122.456 120.300 -0.227 0.000 2.114 254 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 254 Y C 1.975 177.713 175.900 -0.271 0.000 1.165 254 Y CA 1.391 59.194 58.100 -0.496 0.000 1.148 254 Y CB -0.447 37.478 38.460 -0.891 0.000 0.972 254 Y HN 0.156 nan 8.280 nan 0.000 0.504 255 L N -0.150 121.097 121.223 0.041 0.000 2.042 255 L HA -0.300 4.041 4.340 0.001 0.000 0.210 255 L C 2.165 179.018 176.870 -0.028 0.000 1.076 255 L CA 1.515 56.373 54.840 0.029 0.000 0.749 255 L CB -0.720 41.360 42.059 0.035 0.000 0.893 255 L HN 0.306 nan 8.230 nan 0.000 0.432 256 N N 0.401 119.078 118.700 -0.038 0.000 2.120 256 N HA -0.156 4.584 4.740 0.001 0.000 0.188 256 N C 1.908 177.390 175.510 -0.047 0.000 1.024 256 N CA 1.557 54.588 53.050 -0.033 0.000 0.852 256 N CB -0.346 38.128 38.487 -0.023 0.000 1.003 256 N HN 0.322 nan 8.380 nan 0.000 0.424 257 A N 1.045 123.785 122.820 -0.134 0.000 1.883 257 A HA -0.105 4.215 4.320 0.001 0.000 0.217 257 A C 2.566 180.156 177.584 0.010 0.000 1.186 257 A CA 1.504 53.455 52.037 -0.142 0.000 0.624 257 A CB -0.875 17.831 19.000 -0.489 0.000 0.822 257 A HN 0.115 nan 8.150 nan 0.000 0.444 258 V N 0.806 120.646 119.914 -0.123 0.000 2.343 258 V HA -0.239 3.882 4.120 0.001 0.000 0.247 258 V C 2.407 178.503 176.094 0.004 0.000 1.051 258 V CA 2.280 64.546 62.300 -0.056 0.000 1.036 258 V CB -1.070 30.723 31.823 -0.050 0.000 0.654 258 V HN 0.771 nan 8.190 nan 0.000 0.451 259 N N 0.087 118.786 118.700 -0.002 0.000 2.309 259 N HA -0.096 4.645 4.740 0.001 0.000 0.182 259 N C 1.525 177.030 175.510 -0.009 0.000 1.018 259 N CA 1.318 54.365 53.050 -0.004 0.000 0.876 259 N CB -0.182 38.300 38.487 -0.009 0.000 0.972 259 N HN 0.522 nan 8.380 nan 0.000 0.434 260 I N -0.228 120.358 120.570 0.026 0.000 2.333 260 I HA -0.127 4.043 4.170 0.001 0.000 0.246 260 I C 1.845 177.989 176.117 0.045 0.000 1.106 260 I CA 0.542 61.849 61.300 0.012 0.000 1.411 260 I CB -0.130 37.938 38.000 0.113 0.000 1.082 260 I HN 0.133 nan 8.210 nan 0.000 0.420 261 I N 1.130 121.775 120.570 0.125 0.000 2.248 261 I HA -0.348 3.822 4.170 0.001 0.000 0.248 261 I C 2.266 178.456 176.117 0.121 0.000 1.107 261 I CA 1.589 62.985 61.300 0.161 0.000 1.373 261 I CB -0.576 37.443 38.000 0.031 0.000 1.055 261 I HN 0.338 nan 8.210 nan 0.000 0.418 262 N N 1.159 119.864 118.700 0.007 0.000 2.223 262 N HA -0.166 4.574 4.740 0.001 0.000 0.185 262 N C 1.718 177.153 175.510 -0.124 0.000 1.016 262 N CA 1.212 54.214 53.050 -0.081 0.000 0.863 262 N CB -0.003 38.456 38.487 -0.046 0.000 0.983 262 N HN 0.168 nan 8.380 nan 0.000 0.429 263 I N -0.188 120.304 120.570 -0.131 0.000 2.394 263 I HA -0.174 3.996 4.170 0.001 0.000 0.251 263 I C 1.257 177.240 176.117 -0.223 0.000 1.136 263 I CA 0.813 61.991 61.300 -0.203 0.000 1.425 263 I CB -0.952 36.873 38.000 -0.292 0.000 1.079 263 I HN 0.100 nan 8.210 nan 0.000 0.425 264 F N 1.344 121.236 119.950 -0.096 0.000 2.186 264 F HA -0.171 4.356 4.527 0.000 0.000 0.299 264 F C 2.535 178.223 175.800 -0.187 0.000 1.090 264 F CA 1.318 59.264 58.000 -0.089 0.000 1.307 264 F CB -0.505 38.457 39.000 -0.064 0.000 1.019 264 F HN 0.032 nan 8.300 nan 0.000 0.489 265 K N 1.037 121.302 120.400 -0.226 0.000 2.031 265 K HA -0.113 4.208 4.320 0.001 0.000 0.205 265 K C 2.137 178.613 176.600 -0.208 0.000 1.049 265 K CA 1.345 57.348 56.287 -0.474 0.000 0.939 265 K CB -0.578 31.300 32.500 -1.036 0.000 0.717 265 K HN 0.255 nan 8.250 nan 0.000 0.438 266 I N 2.158 122.632 120.570 -0.160 0.000 2.208 266 I HA -0.284 3.886 4.170 0.001 0.000 0.245 266 I C 2.283 178.367 176.117 -0.054 0.000 1.097 266 I CA 1.395 62.641 61.300 -0.090 0.000 1.363 266 I CB -0.229 37.721 38.000 -0.083 0.000 1.051 266 I HN 0.253 nan 8.210 nan 0.000 0.413 267 I N -2.154 118.389 120.570 -0.044 0.000 3.564 267 I HA 0.288 4.458 4.170 0.001 0.000 0.294 267 I C 1.433 177.566 176.117 0.026 0.000 1.289 267 I CA 0.810 62.107 61.300 -0.004 0.000 1.325 267 I CB -0.071 37.934 38.000 0.009 0.000 1.039 267 I HN 0.295 nan 8.210 nan 0.000 0.474 268 G N 1.500 110.308 108.800 0.013 0.000 2.179 268 G HA2 -0.202 3.759 3.960 0.001 0.000 0.220 268 G HA3 -0.202 3.759 3.960 0.001 0.000 0.220 268 G C 0.167 175.085 174.900 0.030 0.000 0.990 268 G CA -0.355 44.757 45.100 0.019 0.000 0.646 268 G HN 0.269 nan 8.290 nan 0.000 0.517 269 K N 1.181 121.622 120.400 0.068 0.000 2.449 269 K HA 0.244 4.564 4.320 0.001 0.000 0.237 269 K C 1.377 177.987 176.600 0.018 0.000 1.265 269 K CA 0.153 56.464 56.287 0.040 0.000 1.193 269 K CB 0.894 33.475 32.500 0.134 0.000 1.515 269 K HN 0.508 nan 8.250 nan 0.000 0.259 270 E N 1.841 122.049 120.200 0.012 0.000 2.086 270 E HA -0.243 4.107 4.350 0.001 0.000 0.200 270 E C 0.461 177.063 176.600 0.003 0.000 1.012 270 E CA 2.093 58.516 56.400 0.039 0.000 0.812 270 E CB 0.195 29.918 29.700 0.038 0.000 0.743 270 E HN 0.435 nan 8.360 nan 0.000 0.453 271 D N -0.424 119.942 120.400 -0.057 0.000 2.087 271 D HA -0.158 4.482 4.640 0.001 0.000 0.192 271 D C 2.003 178.189 176.300 -0.190 0.000 0.993 271 D CA 1.817 55.753 54.000 -0.107 0.000 0.828 271 D CB -0.247 40.481 40.800 -0.121 0.000 0.968 271 D HN 0.279 nan 8.370 nan 0.000 0.448 272 I N 0.019 120.422 120.570 -0.278 0.000 2.361 272 I HA -0.264 3.906 4.170 0.001 0.000 0.251 272 I C 2.362 178.199 176.117 -0.466 0.000 1.133 272 I CA 1.094 62.095 61.300 -0.499 0.000 1.413 272 I CB -0.336 37.124 38.000 -0.900 0.000 1.073 272 I HN 0.237 nan 8.210 nan 0.000 0.424 273 H N 1.614 120.469 119.070 -0.359 0.000 2.321 273 H HA -0.207 4.349 4.556 0.000 0.000 0.300 273 H C 2.535 177.693 175.328 -0.283 0.000 1.087 273 H CA 1.910 57.789 56.048 -0.281 0.000 1.319 273 H CB 0.154 29.809 29.762 -0.179 0.000 1.379 273 H HN 0.233 nan 8.280 nan 0.000 0.501 274 R N 0.319 120.637 120.500 -0.303 0.000 2.082 274 R HA -0.146 4.194 4.340 0.001 0.000 0.234 274 R C 2.751 178.811 176.300 -0.400 0.000 1.136 274 R CA 1.904 57.804 56.100 -0.332 0.000 0.935 274 R CB -0.652 29.555 30.300 -0.155 0.000 0.842 274 R HN 0.156 nan 8.270 nan 0.000 0.430 275 S N -0.086 115.415 115.700 -0.331 0.000 2.372 275 S HA -0.146 4.324 4.470 0.001 0.000 0.227 275 S C 1.859 176.217 174.600 -0.404 0.000 1.044 275 S CA 1.461 59.462 58.200 -0.330 0.000 1.050 275 S CB -0.242 62.779 63.200 -0.298 0.000 0.901 275 S HN 0.342 nan 8.310 nan 0.000 0.447 276 L N 1.163 122.092 121.223 -0.489 0.000 2.109 276 L HA 0.104 4.444 4.340 0.001 0.000 0.207 276 L C 2.494 179.080 176.870 -0.473 0.000 1.086 276 L CA 1.065 55.572 54.840 -0.555 0.000 0.760 276 L CB -1.115 40.504 42.059 -0.733 0.000 0.910 276 L HN 0.203 nan 8.230 nan 0.000 0.437 277 V N -0.503 119.089 119.914 -0.537 0.000 2.407 277 V HA -0.260 3.860 4.120 0.001 0.000 0.248 277 V C 2.336 178.046 176.094 -0.639 0.000 1.055 277 V CA 1.538 63.526 62.300 -0.521 0.000 1.049 277 V CB -0.393 31.073 31.823 -0.594 0.000 0.662 277 V HN 0.507 nan 8.190 nan 0.000 0.455 278 E N -0.502 119.230 120.200 -0.781 0.000 2.112 278 E HA -0.173 4.178 4.350 0.001 0.000 0.190 278 E C 2.194 178.530 176.600 -0.440 0.000 0.979 278 E CA 0.915 56.745 56.400 -0.951 0.000 0.814 278 E CB -0.051 29.200 29.700 -0.748 0.000 0.762 278 E HN 0.666 nan 8.360 nan 0.000 0.460 279 E N 0.776 120.794 120.200 -0.304 0.000 2.047 279 E HA -0.185 4.166 4.350 0.001 0.000 0.191 279 E C 2.129 178.691 176.600 -0.063 0.000 0.987 279 E CA 0.631 56.949 56.400 -0.138 0.000 0.799 279 E CB -0.036 29.607 29.700 -0.095 0.000 0.752 279 E HN 0.065 nan 8.360 nan 0.000 0.449 280 L N 1.005 122.186 121.223 -0.071 0.000 2.083 280 L HA -0.174 4.167 4.340 0.001 0.000 0.209 280 L C 2.209 179.081 176.870 0.002 0.000 1.083 280 L CA 1.835 56.661 54.840 -0.023 0.000 0.752 280 L CB -0.608 41.418 42.059 -0.055 0.000 0.899 280 L HN 0.071 nan 8.230 nan 0.000 0.433 281 T N -0.498 114.030 114.554 -0.043 0.000 2.708 281 T HA -0.194 4.157 4.350 0.001 0.000 0.266 281 T C 1.869 176.633 174.700 0.107 0.000 1.037 281 T CA 1.760 63.901 62.100 0.068 0.000 1.146 281 T CB -0.172 68.773 68.868 0.128 0.000 0.865 281 T HN 0.352 nan 8.240 nan 0.000 0.435 282 K N 0.577 121.015 120.400 0.063 0.000 2.026 282 K HA -0.008 4.312 4.320 0.001 0.000 0.208 282 K C 2.281 178.939 176.600 0.097 0.000 1.048 282 K CA 0.983 57.319 56.287 0.082 0.000 0.929 282 K CB -0.278 32.251 32.500 0.049 0.000 0.713 282 K HN 0.226 nan 8.250 nan 0.000 0.439 283 I N 1.486 122.109 120.570 0.088 0.000 2.163 283 I HA -0.260 3.910 4.170 0.001 0.000 0.243 283 I C 2.200 178.443 176.117 0.209 0.000 1.085 283 I CA 1.480 62.854 61.300 0.122 0.000 1.347 283 I CB -1.037 37.020 38.000 0.094 0.000 1.044 283 I HN 0.089 nan 8.210 nan 0.000 0.408 284 S N 0.979 116.818 115.700 0.232 0.000 2.368 284 S HA -0.141 4.329 4.470 0.001 0.000 0.225 284 S C 2.238 177.029 174.600 0.317 0.000 1.030 284 S CA 1.300 59.710 58.200 0.350 0.000 0.999 284 S CB -0.342 63.055 63.200 0.328 0.000 0.844 284 S HN 0.558 nan 8.310 nan 0.000 0.459 285 A N 2.192 125.135 122.820 0.205 0.000 1.851 285 A HA -0.187 4.133 4.320 0.001 0.000 0.216 285 A C 2.023 179.682 177.584 0.126 0.000 1.195 285 A CA 1.721 53.845 52.037 0.145 0.000 0.622 285 A CB -0.637 18.431 19.000 0.114 0.000 0.831 285 A HN 0.468 nan 8.150 nan 0.000 0.444 286 K N -0.371 120.104 120.400 0.126 0.000 2.127 286 K HA -0.166 4.155 4.320 0.001 0.000 0.208 286 K C 1.244 177.913 176.600 0.114 0.000 1.047 286 K CA 1.466 57.813 56.287 0.101 0.000 0.927 286 K CB -0.135 32.421 32.500 0.094 0.000 0.716 286 K HN 0.433 nan 8.250 nan 0.000 0.450 287 E N 0.680 121.007 120.200 0.211 0.000 2.465 287 E HA 0.007 4.357 4.350 0.001 0.000 0.191 287 E C -0.395 176.260 176.600 0.091 0.000 1.053 287 E CA 0.119 56.680 56.400 0.268 0.000 0.869 287 E CB 0.347 30.387 29.700 0.567 0.000 0.977 287 E HN 0.046 nan 8.360 nan 0.000 0.483 288 K N 0.147 120.554 120.400 0.011 0.000 3.585 288 K HA -0.169 4.151 4.320 0.001 0.000 0.275 288 K C -0.905 175.416 176.600 -0.465 0.000 1.026 288 K CA 0.562 56.741 56.287 -0.179 0.000 0.800 288 K CB -2.096 30.263 32.500 -0.235 0.000 1.401 288 K HN 0.074 nan 8.250 nan 0.000 0.453 289 F N -0.852 119.134 119.950 0.061 0.000 2.599 289 F HA 0.359 4.886 4.527 0.000 0.000 0.311 289 F C 0.549 176.372 175.800 0.039 0.000 1.076 289 F CA -0.608 57.413 58.000 0.035 0.000 0.937 289 F CB 2.061 41.083 39.000 0.036 0.000 1.282 289 F HN -0.104 nan 8.300 nan 0.000 0.460 290 T N 3.949 118.643 114.554 0.233 0.000 2.809 290 T HA 0.426 4.776 4.350 0.001 0.000 0.296 290 T C -2.420 172.372 174.700 0.153 0.000 1.015 290 T CA -1.193 61.000 62.100 0.155 0.000 0.954 290 T CB 1.152 70.076 68.868 0.093 0.000 0.950 290 T HN 0.224 nan 8.240 nan 0.000 0.450 291 P HA 0.324 nan 4.420 nan 0.000 0.274 291 P C -2.798 174.586 177.300 0.140 0.000 1.260 291 P CA -1.549 61.668 63.100 0.195 0.000 0.793 291 P CB -0.462 31.373 31.700 0.225 0.000 1.048 292 P HA -0.033 nan 4.420 nan 0.000 0.264 292 P C 1.148 178.515 177.300 0.112 0.000 1.193 292 P CA 0.073 63.240 63.100 0.111 0.000 0.763 292 P CB 0.219 31.989 31.700 0.116 0.000 0.810 293 K N 4.994 125.449 120.400 0.091 0.000 2.293 293 K HA -0.255 4.065 4.320 0.001 0.000 0.204 293 K C 1.347 178.010 176.600 0.105 0.000 1.045 293 K CA 1.788 58.126 56.287 0.085 0.000 0.933 293 K CB -0.548 31.987 32.500 0.059 0.000 0.736 293 K HN 0.527 nan 8.250 nan 0.000 0.463 294 E N 1.255 121.533 120.200 0.131 0.000 2.072 294 E HA -0.143 4.208 4.350 0.001 0.000 0.190 294 E C 2.079 178.869 176.600 0.317 0.000 0.982 294 E CA 1.458 57.975 56.400 0.196 0.000 0.803 294 E CB 0.058 29.883 29.700 0.208 0.000 0.755 294 E HN 0.257 nan 8.360 nan 0.000 0.453 295 V N -0.106 119.948 119.914 0.234 0.000 2.307 295 V HA -0.187 3.934 4.120 0.001 0.000 0.245 295 V C 2.423 178.652 176.094 0.225 0.000 1.045 295 V CA 2.223 64.647 62.300 0.206 0.000 1.024 295 V CB -1.569 30.305 31.823 0.085 0.000 0.651 295 V HN 0.343 nan 8.190 nan 0.000 0.449 296 T N -1.839 112.830 114.554 0.191 0.000 3.051 296 T HA -0.141 4.210 4.350 0.001 0.000 0.269 296 T C 1.702 176.498 174.700 0.159 0.000 1.127 296 T CA 1.774 63.994 62.100 0.200 0.000 1.107 296 T CB -0.510 68.446 68.868 0.148 0.000 0.898 296 T HN 0.515 nan 8.240 nan 0.000 0.517 297 M N 0.958 120.648 119.600 0.151 0.000 2.059 297 M HA -0.006 4.474 4.480 0.001 0.000 0.259 297 M C 1.737 178.053 176.300 0.025 0.000 1.072 297 M CA 1.662 56.985 55.300 0.038 0.000 1.117 297 M CB -0.551 32.024 32.600 -0.041 0.000 1.320 297 M HN 0.229 nan 8.290 nan 0.000 0.408 298 Y N -1.367 118.976 120.300 0.071 0.000 2.242 298 Y HA -0.200 4.350 4.550 0.001 0.000 0.291 298 Y C 2.383 178.316 175.900 0.056 0.000 1.137 298 Y CA 1.967 60.104 58.100 0.062 0.000 1.181 298 Y CB -1.115 37.386 38.460 0.067 0.000 0.989 298 Y HN 0.373 nan 8.280 nan 0.000 0.527 299 Y N 0.886 121.208 120.300 0.037 0.000 2.165 299 Y HA -0.352 4.198 4.550 0.000 0.000 0.286 299 Y C 2.506 178.349 175.900 -0.095 0.000 1.155 299 Y CA 1.225 59.256 58.100 -0.114 0.000 1.164 299 Y CB 0.060 38.455 38.460 -0.109 0.000 0.978 299 Y HN 0.162 nan 8.280 nan 0.000 0.513 300 E N 1.152 121.373 120.200 0.037 0.000 2.065 300 E HA -0.244 4.106 4.350 0.001 0.000 0.201 300 E C 0.276 176.891 176.600 0.026 0.000 1.016 300 E CA 1.359 57.733 56.400 -0.043 0.000 0.818 300 E CB -0.360 29.329 29.700 -0.017 0.000 0.749 300 E HN 0.316 nan 8.360 nan 0.000 0.453 301 N N 0.989 119.725 118.700 0.060 0.000 2.543 301 N HA -0.051 4.689 4.740 0.001 0.000 0.289 301 N C -0.893 174.721 175.510 0.173 0.000 1.223 301 N CA 0.446 53.550 53.050 0.090 0.000 1.080 301 N CB -0.320 38.208 38.487 0.068 0.000 1.450 301 N HN 0.298 nan 8.380 nan 0.000 0.501 302 Y N 0.000 120.318 120.300 0.030 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 302 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 302 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758