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 3blw_1_L DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XHRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.012 176.000 0.021 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 5 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 6 P HA 0.012 nan 4.420 nan 0.000 0.260 6 P C 0.574 177.932 177.300 0.097 0.000 1.185 6 P CA 0.435 63.523 63.100 -0.021 0.000 0.763 6 P CB 0.662 32.202 31.700 -0.266 0.000 0.776 7 S N 4.047 119.816 115.700 0.114 0.000 2.407 7 S HA -0.177 4.293 4.470 0.000 0.000 0.235 7 S C 1.725 176.454 174.600 0.215 0.000 1.036 7 S CA 0.957 59.247 58.200 0.150 0.000 1.013 7 S CB -0.531 62.756 63.200 0.146 0.000 0.820 7 S HN 0.320 nan 8.310 nan 0.000 0.476 8 I N 1.128 121.861 120.570 0.271 0.000 2.202 8 I HA -0.023 4.147 4.170 0.000 0.000 0.242 8 I C 2.124 178.485 176.117 0.408 0.000 1.091 8 I CA 1.661 63.182 61.300 0.368 0.000 1.368 8 I CB -1.381 36.893 38.000 0.458 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.534 110.608 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.037 3.960 0.000 0.000 0.296 9 G HA3 0.077 4.037 3.960 0.000 0.000 0.296 9 G C 0.310 175.465 174.900 0.424 0.000 1.121 9 G CA -0.384 44.953 45.100 0.396 0.000 0.899 9 G HN 0.014 nan 8.290 nan 0.000 0.542 10 R N 0.649 121.329 120.500 0.301 0.000 2.504 10 R HA -0.058 4.282 4.340 0.000 0.000 0.291 10 R C -0.345 176.064 176.300 0.180 0.000 0.974 10 R CA -0.293 55.921 56.100 0.190 0.000 1.077 10 R CB 0.026 30.410 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.694 121.917 120.300 -0.129 0.000 2.526 11 Y HA -0.056 4.494 4.550 0.000 0.000 0.330 11 Y C 0.183 176.076 175.900 -0.012 0.000 1.156 11 Y CA 0.262 58.297 58.100 -0.108 0.000 1.419 11 Y CB 0.817 39.100 38.460 -0.295 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.131 121.491 114.554 -0.323 0.000 3.151 12 T HA 0.186 4.536 4.350 0.000 0.000 0.332 12 T C 1.057 175.325 174.700 -0.721 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.306 69.100 68.868 -0.124 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.502 110.860 108.800 -0.736 0.000 2.509 13 G HA2 -0.131 3.830 3.960 0.000 0.000 0.180 13 G HA3 -0.131 3.830 3.960 0.000 0.000 0.180 13 G C 0.386 175.246 174.900 -0.067 0.000 1.446 13 G CA 0.508 45.328 45.100 -0.467 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.276 120.141 120.400 0.028 0.000 5.946 14 K HA -0.115 4.205 4.320 0.000 0.000 0.541 14 K C -2.840 173.665 176.600 -0.158 0.000 1.298 14 K CA 0.418 56.668 56.287 -0.062 0.000 1.487 14 K CB -1.422 31.049 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.065 nan 4.420 nan 0.000 0.271 15 P C -0.295 176.850 177.300 -0.258 0.000 1.216 15 P CA -0.270 62.449 63.100 -0.635 0.000 0.776 15 P CB 0.475 31.695 31.700 -0.800 0.000 0.881 16 N N 4.956 123.560 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.689 4.740 0.000 0.000 0.282 16 N C -1.496 173.962 175.510 -0.088 0.000 1.351 16 N CA -1.016 51.985 53.050 -0.082 0.000 0.936 16 N CB -0.268 38.193 38.487 -0.043 0.000 1.274 16 N HN 0.198 nan 8.380 nan 0.000 0.489 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 1.251 178.519 177.300 -0.052 0.000 1.150 17 P CA 1.478 64.539 63.100 -0.065 0.000 0.841 17 P CB 0.066 31.738 31.700 -0.046 0.000 0.784 18 S N -2.390 113.286 115.700 -0.041 0.000 2.387 18 S HA -0.033 4.437 4.470 0.000 0.000 0.226 18 S C 0.905 175.483 174.600 -0.037 0.000 1.026 18 S CA 0.942 59.123 58.200 -0.031 0.000 0.972 18 S CB -1.144 62.044 63.200 -0.020 0.000 0.814 18 S HN 0.113 nan 8.310 nan 0.000 0.477 19 T N -0.034 114.491 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.002 4.350 0.000 0.000 0.288 19 T C 1.213 175.865 174.700 -0.080 0.000 1.033 19 T CA -0.357 61.711 62.100 -0.053 0.000 1.033 19 T CB 1.443 70.282 68.868 -0.048 0.000 1.079 19 T HN 0.184 nan 8.240 nan 0.000 0.496 20 G N 0.626 109.381 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 20 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 20 G C 0.403 175.214 174.900 -0.148 0.000 1.122 20 G CA 0.459 45.501 45.100 -0.098 0.000 0.769 20 G HN 0.547 nan 8.290 nan 0.000 0.549 21 K N -0.676 119.646 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.783 4.320 0.000 0.000 0.255 21 K C -0.974 175.529 176.600 -0.162 0.000 0.988 21 K CA -0.700 55.515 56.287 -0.120 0.000 0.915 21 K CB 1.058 33.509 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.335 120.602 120.300 -0.055 0.000 2.335 22 Y HA 0.138 4.688 4.550 0.000 0.000 0.323 22 Y C 0.614 176.495 175.900 -0.033 0.000 1.224 22 Y CA -0.386 57.711 58.100 -0.006 0.000 1.241 22 Y CB 1.348 39.833 38.460 0.041 0.000 1.235 22 Y HN 0.490 nan 8.280 nan 0.000 0.492 23 T N 0.510 115.186 114.554 0.204 0.000 2.795 23 T HA 0.660 5.010 4.350 0.000 0.000 0.282 23 T C -0.780 174.016 174.700 0.161 0.000 0.980 23 T CA -0.784 61.394 62.100 0.130 0.000 1.012 23 T CB 0.959 69.896 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.618 122.626 119.914 0.157 0.000 2.577 24 V HA 0.392 4.512 4.120 0.000 0.000 0.303 24 V C 0.125 176.435 176.094 0.361 0.000 1.042 24 V CA -0.958 61.490 62.300 0.247 0.000 0.872 24 V CB 2.179 34.189 31.823 0.311 0.000 0.998 24 V HN 1.079 nan 8.190 nan 0.000 0.423 25 S N 3.552 119.389 115.700 0.228 0.000 2.564 25 S HA 0.368 4.838 4.470 0.000 0.000 0.278 25 S C 0.311 175.021 174.600 0.182 0.000 1.333 25 S CA -0.088 58.227 58.200 0.192 0.000 1.048 25 S CB 0.958 64.203 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.199 122.170 119.950 0.035 0.000 2.293 26 F HA 0.416 4.943 4.527 0.000 0.000 0.272 26 F C 0.526 176.259 175.800 -0.113 0.000 1.053 26 F CA -0.034 57.895 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.923 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.538 122.198 120.570 0.151 0.000 6.907 27 I HA -0.277 3.893 4.170 0.000 0.000 0.126 27 I C 0.754 176.946 176.117 0.125 0.000 1.831 27 I CA 0.245 61.585 61.300 0.066 0.000 2.040 27 I CB -1.211 36.762 38.000 -0.045 0.000 3.562 27 I HN 0.407 nan 8.210 nan 0.000 0.170 28 E N 2.686 123.056 120.200 0.284 0.000 2.171 28 E HA -0.058 4.292 4.350 0.000 0.000 0.197 28 E C 1.550 178.211 176.600 0.103 0.000 0.997 28 E CA 1.115 57.672 56.400 0.263 0.000 0.810 28 E CB 0.032 29.784 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.913 110.745 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 29 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 29 G C -0.798 174.117 174.900 0.024 0.000 1.381 29 G CA -0.067 45.047 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.484 119.926 120.400 0.017 0.000 2.506 30 D HA 0.796 5.437 4.640 0.000 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.015 0.000 1.050 30 D CB 0.703 41.511 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.309 109.115 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 31 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 31 G C 0.877 175.780 174.900 0.004 0.000 1.150 31 G CA 0.269 45.373 45.100 0.007 0.000 0.959 31 G HN 1.183 nan 8.290 nan 0.000 0.556 32 I N 0.614 121.186 120.570 0.003 0.000 3.334 32 I HA 0.349 4.519 4.170 0.000 0.000 0.282 32 I C 2.205 178.330 176.117 0.015 0.000 1.313 32 I CA 1.449 62.745 61.300 -0.006 0.000 1.396 32 I CB -0.819 37.160 38.000 -0.035 0.000 1.054 32 I HN 0.713 nan 8.210 nan 0.000 0.495 33 G N 2.628 111.446 108.800 0.030 0.000 2.514 33 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 33 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 33 G C -0.426 174.494 174.900 0.034 0.000 1.198 33 G CA 1.181 46.307 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.137 nan 4.420 nan 0.000 0.214 34 P C 1.812 179.092 177.300 -0.033 0.000 1.169 34 P CA 1.973 65.061 63.100 -0.021 0.000 0.908 34 P CB -0.212 31.475 31.700 -0.022 0.000 0.791 35 E N -0.503 119.685 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.196 4.350 0.000 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.225 28.465 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.321 121.892 120.570 0.002 0.000 2.423 36 I HA -0.246 3.924 4.170 0.000 0.000 0.254 36 I C 1.878 178.016 176.117 0.035 0.000 1.151 36 I CA 0.853 62.165 61.300 0.021 0.000 1.421 36 I CB 0.070 38.094 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.819 116.533 115.700 0.023 0.000 2.336 37 S HA -0.181 4.289 4.470 0.000 0.000 0.216 37 S C 1.804 176.292 174.600 -0.186 0.000 1.032 37 S CA 1.574 59.784 58.200 0.018 0.000 0.973 37 S CB -0.109 63.087 63.200 -0.007 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.447 121.727 120.400 -0.200 0.000 2.283 38 K HA 0.039 4.359 4.320 0.000 0.000 0.202 38 K C 2.016 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.500 57.674 56.287 -0.189 0.000 0.948 38 K CB -0.371 32.047 32.500 -0.136 0.000 0.742 38 K HN 0.192 nan 8.250 nan 0.000 0.458 39 S N 0.319 116.006 115.700 -0.022 0.000 2.374 39 S HA -0.128 4.343 4.470 0.000 0.000 0.227 39 S C 1.824 176.467 174.600 0.070 0.000 1.037 39 S CA 1.529 59.756 58.200 0.044 0.000 1.024 39 S CB -0.327 62.914 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.346 121.278 119.914 0.031 0.000 2.488 40 V HA -0.035 4.085 4.120 0.000 0.000 0.246 40 V C 2.486 178.621 176.094 0.068 0.000 1.046 40 V CA 1.717 64.042 62.300 0.041 0.000 1.053 40 V CB -0.643 31.145 31.823 -0.058 0.000 0.679 40 V HN 0.422 nan 8.190 nan 0.000 0.458 41 K N 0.289 120.661 120.400 -0.046 0.000 2.063 41 K HA -0.181 4.139 4.320 0.000 0.000 0.208 41 K C 2.271 179.029 176.600 0.263 0.000 1.048 41 K CA 1.474 57.840 56.287 0.132 0.000 0.928 41 K CB -0.196 32.245 32.500 -0.099 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.727 121.217 120.400 0.151 0.000 1.985 42 K HA -0.107 4.213 4.320 0.000 0.000 0.210 42 K C 2.155 178.870 176.600 0.192 0.000 1.047 42 K CA 1.402 57.777 56.287 0.147 0.000 0.932 42 K CB -0.320 32.234 32.500 0.090 0.000 0.716 42 K HN 0.136 nan 8.250 nan 0.000 0.439 43 I N 0.437 121.134 120.570 0.212 0.000 2.315 43 I HA -0.287 3.883 4.170 0.000 0.000 0.251 43 I C 2.247 178.554 176.117 0.316 0.000 1.125 43 I CA 1.287 62.726 61.300 0.231 0.000 1.392 43 I CB -0.306 37.840 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.890 120.944 119.950 0.173 0.000 2.128 44 F HA -0.204 4.324 4.527 0.000 0.000 0.295 44 F C 2.985 178.859 175.800 0.124 0.000 1.100 44 F CA 1.540 59.653 58.000 0.188 0.000 1.260 44 F CB -0.869 38.341 39.000 0.350 0.000 1.009 44 F HN 0.069 nan 8.300 nan 0.000 0.476 45 S N 0.426 116.311 115.700 0.308 0.000 2.369 45 S HA -0.303 4.167 4.470 0.000 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.857 60.156 58.200 0.165 0.000 1.074 45 S CB -0.940 62.350 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.645 124.527 122.820 0.104 0.000 1.917 46 A HA 0.132 4.452 4.320 0.000 0.000 0.219 46 A C 2.421 180.035 177.584 0.050 0.000 1.182 46 A CA 2.132 54.209 52.037 0.066 0.000 0.633 46 A CB -1.446 17.591 19.000 0.061 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.224 121.627 122.820 0.051 0.000 2.238 47 A HA 0.225 4.545 4.320 0.000 0.000 0.208 47 A C 0.636 178.276 177.584 0.093 0.000 1.177 47 A CA 0.579 52.643 52.037 0.045 0.000 0.804 47 A CB -0.426 18.588 19.000 0.023 0.000 0.823 47 A HN 0.590 nan 8.150 nan 0.000 0.482 48 N N -1.088 117.649 118.700 0.062 0.000 2.758 48 N HA -0.128 4.612 4.740 0.000 0.000 0.248 48 N C -0.013 175.504 175.510 0.012 0.000 1.076 48 N CA 1.029 54.115 53.050 0.061 0.000 0.696 48 N CB -2.512 36.027 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.248 117.585 119.914 -0.135 0.000 2.521 49 V HA 0.334 4.454 4.120 0.000 0.000 0.286 49 V C -1.395 174.554 176.094 -0.241 0.000 1.034 49 V CA -1.312 60.744 62.300 -0.406 0.000 1.045 49 V CB 0.806 32.341 31.823 -0.480 0.000 0.974 49 V HN -0.061 nan 8.190 nan 0.000 0.480 50 P HA 0.291 nan 4.420 nan 0.000 0.271 50 P C -0.419 176.874 177.300 -0.012 0.000 1.601 50 P CA 0.780 63.843 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.068 0.000 1.820 51 I N 0.870 121.354 120.570 -0.142 0.000 2.534 51 I HA 0.208 4.379 4.170 0.000 0.000 0.288 51 I C 0.215 176.057 176.117 -0.458 0.000 1.077 51 I CA -0.881 60.258 61.300 -0.268 0.000 1.051 51 I CB 2.669 40.438 38.000 -0.385 0.000 1.234 51 I HN 0.014 nan 8.210 nan 0.000 0.425 52 E N 5.315 125.298 120.200 -0.361 0.000 2.179 52 E HA 0.363 4.713 4.350 0.000 0.000 0.275 52 E C -1.812 174.621 176.600 -0.277 0.000 0.945 52 E CA -0.796 55.414 56.400 -0.316 0.000 0.792 52 E CB 1.481 31.117 29.700 -0.107 0.000 1.125 52 E HN 0.411 nan 8.360 nan 0.000 0.397 53 W N 1.906 123.250 121.300 0.074 0.000 2.331 53 W HA 0.211 4.871 4.660 0.000 0.000 0.306 53 W C 0.339 176.897 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.081 0.000 1.232 53 W CB 1.123 30.595 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.222 123.636 120.200 0.357 0.000 2.490 54 E HA 0.124 4.474 4.350 0.000 0.000 0.232 54 E C 0.098 176.826 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.223 0.000 1.050 54 E CB 0.173 29.973 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.662 117.478 115.700 0.193 0.000 2.549 55 S HA 0.157 4.628 4.470 0.000 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.512 57.786 58.200 0.164 0.000 1.062 55 S CB 0.093 63.340 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.433 120.801 119.300 0.113 0.000 3.080 56 C HA 0.831 5.291 4.460 0.000 0.000 0.307 56 C C -0.855 174.179 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.908 28.702 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.281 120.719 120.400 0.064 0.000 2.344 57 D HA 0.518 5.158 4.640 0.000 0.000 0.239 57 D C 0.605 176.939 176.300 0.055 0.000 1.064 57 D CA -0.614 53.418 54.000 0.054 0.000 0.829 57 D CB 1.758 42.586 40.800 0.047 0.000 1.129 57 D HN 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.065 121.009 119.914 0.050 0.000 3.514 58 V HA 0.269 4.389 4.120 0.000 0.000 0.301 58 V C 0.744 176.857 176.094 0.032 0.000 1.346 58 V CA -0.573 61.756 62.300 0.048 0.000 1.156 58 V CB -0.651 31.202 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.614 119.337 115.700 0.038 0.000 2.596 59 S HA 0.201 4.671 4.470 0.000 0.000 0.298 59 S C -2.043 172.585 174.600 0.046 0.000 1.255 59 S CA 0.016 58.243 58.200 0.046 0.000 1.083 59 S CB 0.311 63.542 63.200 0.052 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.316 nan 4.420 nan 0.000 0.279 60 P C -0.131 177.206 177.300 0.061 0.000 1.239 60 P CA -0.419 62.668 63.100 -0.022 0.000 0.789 60 P CB 0.473 32.095 31.700 -0.131 0.000 0.933 61 I N 1.120 121.688 120.570 -0.002 0.000 3.562 61 I HA 0.307 4.477 4.170 0.000 0.000 0.285 61 I C 0.369 176.508 176.117 0.036 0.000 1.211 61 I CA -0.353 61.011 61.300 0.106 0.000 0.887 61 I CB 0.291 38.319 38.000 0.046 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.949 120.898 119.950 -0.002 0.000 2.566 62 F HA 0.260 4.787 4.527 0.000 0.000 0.352 62 F C -0.365 175.429 175.800 -0.008 0.000 1.534 62 F CA -0.458 57.540 58.000 -0.003 0.000 1.097 62 F CB 0.968 39.965 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.032 122.988 119.914 0.070 0.000 2.434 63 V HA -0.046 4.074 4.120 0.000 0.000 0.281 63 V C 0.440 176.555 176.094 0.034 0.000 1.005 63 V CA 0.420 62.745 62.300 0.041 0.000 1.089 63 V CB -0.422 31.404 31.823 0.005 0.000 0.978 63 V HN 0.754 nan 8.190 nan 0.000 0.474 64 N N 4.457 123.185 118.700 0.045 0.000 2.780 64 N HA -0.209 4.532 4.740 0.000 0.000 0.247 64 N C 1.213 176.754 175.510 0.051 0.000 1.076 64 N CA 1.121 54.192 53.050 0.035 0.000 0.688 64 N CB -1.313 37.184 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.556 108.299 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 65 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 65 G C 0.213 175.214 174.900 0.169 0.000 1.025 65 G CA 0.841 46.016 45.100 0.124 0.000 0.638 65 G HN 0.588 nan 8.290 nan 0.000 0.544 66 L N 3.109 124.376 121.223 0.074 0.000 2.313 66 L HA 0.570 4.911 4.340 0.000 0.000 0.282 66 L C 1.013 177.805 176.870 -0.130 0.000 1.092 66 L CA 0.777 55.621 54.840 0.007 0.000 0.831 66 L CB 0.286 42.339 42.059 -0.011 0.000 1.159 66 L HN 0.490 nan 8.230 nan 0.000 0.442 67 T N 2.631 117.006 114.554 -0.298 0.000 2.829 67 T HA 0.215 4.565 4.350 0.000 0.000 0.293 67 T C 0.332 174.806 174.700 -0.376 0.000 0.970 67 T CA -0.226 61.472 62.100 -0.671 0.000 1.168 67 T CB -0.027 68.356 68.868 -0.807 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.231 118.585 114.554 -0.332 0.000 2.949 68 T HA 0.612 4.962 4.350 0.000 0.000 0.287 68 T C -0.196 174.399 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.228 70.020 68.868 -0.127 0.000 1.135 68 T HN 0.858 nan 8.240 nan 0.000 0.532 69 I N 1.669 122.155 120.570 -0.139 0.000 2.377 69 I HA 0.526 4.696 4.170 0.000 0.000 0.293 69 I C -2.733 173.356 176.117 -0.046 0.000 0.987 69 I CA -2.461 58.785 61.300 -0.089 0.000 1.185 69 I CB 1.129 39.074 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.001 nan 4.420 nan 0.000 0.264 70 P C -0.243 177.075 177.300 0.030 0.000 1.173 70 P CA 0.378 63.489 63.100 0.019 0.000 0.761 70 P CB 0.510 32.232 31.700 0.037 0.000 0.794 71 D N 3.885 124.302 120.400 0.029 0.000 2.097 71 D HA -0.118 4.522 4.640 0.000 0.000 0.195 71 D C -0.634 175.702 176.300 0.060 0.000 0.989 71 D CA 1.712 55.735 54.000 0.039 0.000 0.827 71 D CB -1.613 39.206 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.093 178.444 177.300 0.085 0.000 1.165 72 P CA 2.482 65.621 63.100 0.065 0.000 0.922 72 P CB -0.126 31.608 31.700 0.057 0.000 0.794 73 A N -1.277 121.601 122.820 0.096 0.000 1.929 73 A HA -0.107 4.213 4.320 0.000 0.000 0.216 73 A C 2.342 180.048 177.584 0.203 0.000 1.176 73 A CA 1.537 53.652 52.037 0.130 0.000 0.628 73 A CB -1.540 17.536 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.509 120.542 119.914 0.199 0.000 2.237 74 V HA -0.296 3.824 4.120 0.000 0.000 0.245 74 V C 2.770 179.005 176.094 0.235 0.000 1.046 74 V CA 2.113 64.574 62.300 0.268 0.000 1.007 74 V CB -0.901 30.981 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.072 119.957 119.800 0.143 0.000 2.077 75 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.260 58.133 55.803 0.115 0.000 0.853 75 Q CB -1.111 27.677 28.738 0.083 0.000 0.907 75 Q HN 0.646 nan 8.270 nan 0.000 0.418 76 S N 0.525 116.291 115.700 0.110 0.000 2.353 76 S HA -0.135 4.336 4.470 0.000 0.000 0.222 76 S C 2.031 176.680 174.600 0.082 0.000 1.035 76 S CA 1.137 59.394 58.200 0.096 0.000 1.025 76 S CB -0.209 63.048 63.200 0.095 0.000 0.902 76 S HN 0.371 nan 8.310 nan 0.000 0.440 77 I N 0.983 121.591 120.570 0.063 0.000 2.439 77 I HA -0.091 4.079 4.170 0.000 0.000 0.251 77 I C 2.387 178.485 176.117 -0.033 0.000 1.139 77 I CA 1.343 62.598 61.300 -0.075 0.000 1.438 77 I CB -0.632 37.144 38.000 -0.373 0.000 1.085 77 I HN 0.381 nan 8.210 nan 0.000 0.427 78 T N 0.426 115.051 114.554 0.119 0.000 2.904 78 T HA -0.149 4.201 4.350 0.000 0.000 0.267 78 T C 1.807 176.576 174.700 0.115 0.000 1.059 78 T CA 0.901 63.093 62.100 0.155 0.000 1.137 78 T CB -0.052 68.940 68.868 0.207 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.782 122.244 120.400 0.104 0.000 1.969 79 K HA -0.066 4.254 4.320 0.000 0.000 0.220 79 K C 0.242 176.909 176.600 0.112 0.000 1.040 79 K CA 0.954 57.299 56.287 0.097 0.000 0.981 79 K CB -0.266 32.287 32.500 0.088 0.000 0.746 79 K HN 0.249 nan 8.250 nan 0.000 0.444 80 N N 2.709 121.482 118.700 0.120 0.000 2.440 80 N HA -0.056 4.684 4.740 0.000 0.000 0.265 80 N C 0.391 176.006 175.510 0.174 0.000 1.239 80 N CA 0.324 53.474 53.050 0.167 0.000 0.909 80 N CB 0.570 39.151 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.368 122.761 121.223 0.284 0.000 2.693 81 L HA 0.105 4.446 4.340 0.000 0.000 0.242 81 L C -0.009 176.990 176.870 0.215 0.000 1.157 81 L CA 0.091 55.093 54.840 0.269 0.000 0.929 81 L CB -0.149 42.122 42.059 0.353 0.000 1.103 81 L HN 0.259 nan 8.230 nan 0.000 0.430 82 V N -0.871 119.118 119.914 0.126 0.000 3.048 82 V HA 0.780 4.900 4.120 0.000 0.000 0.303 82 V C -0.875 175.237 176.094 0.031 0.000 1.214 82 V CA -0.671 61.669 62.300 0.066 0.000 0.984 82 V CB 2.246 34.061 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.134 125.963 122.820 0.014 0.000 2.587 83 A HA 0.961 5.281 4.320 0.000 0.000 0.293 83 A C -1.901 175.656 177.584 -0.045 0.000 1.087 83 A CA -0.555 51.460 52.037 -0.036 0.000 0.692 83 A CB 1.952 20.868 19.000 -0.140 0.000 1.291 83 A HN 1.264 nan 8.150 nan 0.000 0.407 84 L N 1.532 122.625 121.223 -0.215 0.000 2.454 84 L HA 0.506 4.846 4.340 0.000 0.000 0.258 84 L C -0.179 176.330 176.870 -0.602 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.374 0.000 0.901 84 L CB 0.725 42.464 42.059 -0.534 0.000 1.210 84 L HN 0.708 nan 8.230 nan 0.000 0.457 85 K N 2.643 122.825 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.165 4.320 0.000 0.000 0.272 85 K C 0.213 176.648 176.600 -0.276 0.000 1.001 85 K CA -0.455 55.642 56.287 -0.315 0.000 0.915 85 K CB 1.623 34.012 32.500 -0.184 0.000 1.047 85 K HN 0.457 nan 8.250 nan 0.000 0.458 86 G N 1.903 110.575 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.387 3.960 0.000 0.000 0.267 86 G HA3 0.427 4.387 3.960 0.000 0.000 0.267 86 G C -2.538 172.300 174.900 -0.103 0.000 1.406 86 G CA -1.505 43.517 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.469 nan 4.420 nan 0.000 0.284 87 P C -1.049 176.240 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.700 63.100 -0.047 0.000 0.800 87 P CB 1.338 33.054 31.700 0.028 0.000 0.961 88 L N 0.085 121.294 121.223 -0.023 0.000 2.350 88 L HA 0.910 5.250 4.340 0.000 0.000 0.260 88 L C 0.329 177.196 176.870 -0.005 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.099 42.153 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.285 122.537 122.820 0.004 0.000 2.311 89 A HA 0.643 4.963 4.320 0.000 0.000 0.272 89 A C 0.228 177.814 177.584 0.003 0.000 1.438 89 A CA 0.060 52.100 52.037 0.005 0.000 0.819 89 A CB -0.294 18.712 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.152 116.710 114.554 0.007 0.000 3.332 90 T HA 0.459 4.809 4.350 0.000 0.000 0.385 90 T C -2.022 172.692 174.700 0.024 0.000 1.695 90 T CA -0.567 61.537 62.100 0.007 0.000 1.397 90 T CB -0.196 68.671 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.370 121.833 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.282 4.340 0.000 0.000 0.293 97 R C -1.373 174.872 176.300 -0.092 0.000 0.724 97 R CA 0.605 56.657 56.100 -0.080 0.000 0.919 97 R CB -1.151 29.110 30.300 -0.066 0.000 1.493 97 R HN 0.341 nan 8.270 nan 0.000 0.391 98 S N 3.187 118.832 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.285 4.470 0.000 0.000 0.484 98 S C 1.403 175.959 174.600 -0.073 0.000 1.094 98 S CA 0.738 58.891 58.200 -0.077 0.000 0.867 98 S CB 0.130 63.284 63.200 -0.077 0.000 0.695 98 S HN 0.597 nan 8.310 nan 0.000 0.468 99 L N 5.737 126.925 121.223 -0.060 0.000 2.046 99 L HA -0.045 4.295 4.340 0.000 0.000 0.208 99 L C 1.909 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.262 57.067 54.840 -0.059 0.000 0.747 99 L CB -0.884 41.154 42.059 -0.036 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.693 117.978 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.593 4.740 0.000 0.000 0.182 100 N C 1.731 177.214 175.510 -0.044 0.000 1.018 100 N CA 1.121 54.143 53.050 -0.046 0.000 0.876 100 N CB -0.363 38.094 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.857 122.049 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.297 4.340 0.000 0.000 0.204 101 L C 1.329 178.165 176.870 -0.056 0.000 1.076 101 L CA 1.703 56.515 54.840 -0.048 0.000 0.753 101 L CB -1.356 40.671 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.661 112.847 114.554 -0.077 0.000 3.113 102 T HA -0.108 4.242 4.350 0.000 0.000 0.263 102 T C 1.824 176.458 174.700 -0.110 0.000 1.143 102 T CA 0.374 62.413 62.100 -0.103 0.000 1.090 102 T CB -0.232 68.556 68.868 -0.133 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.030 122.217 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.614 4.340 0.000 0.000 0.206 103 L C 2.616 179.516 176.870 0.050 0.000 1.087 103 L CA 1.281 56.123 54.840 0.005 0.000 0.767 103 L CB -0.490 41.596 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.914 119.591 120.500 0.008 0.000 2.090 104 R HA -0.078 4.262 4.340 0.000 0.000 0.228 104 R C 2.144 178.449 176.300 0.009 0.000 1.110 104 R CA 0.900 57.010 56.100 0.018 0.000 0.973 104 R CB -0.173 30.118 30.300 -0.014 0.000 0.869 104 R HN 0.259 nan 8.270 nan 0.000 0.440 105 K N 0.180 120.559 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.248 4.320 0.000 0.000 0.204 105 K C 1.958 178.504 176.600 -0.091 0.000 1.050 105 K CA 1.719 57.980 56.287 -0.044 0.000 0.942 105 K CB 0.062 32.530 32.500 -0.053 0.000 0.724 105 K HN 0.274 nan 8.250 nan 0.000 0.446 106 T N -2.516 111.912 114.554 -0.208 0.000 3.100 106 T HA 0.043 4.393 4.350 0.000 0.000 0.253 106 T C 1.153 175.545 174.700 -0.513 0.000 1.118 106 T CA 0.382 62.245 62.100 -0.394 0.000 1.058 106 T CB -0.052 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.821 120.769 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.000 4.527 0.000 0.000 0.315 107 F C 1.672 177.484 175.800 0.021 0.000 1.102 107 F CA -0.553 57.449 58.000 0.003 0.000 1.204 107 F CB 0.719 39.704 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.208 111.110 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 108 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 108 G C 0.027 175.028 174.900 0.168 0.000 1.036 108 G CA -0.155 45.056 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.484 120.774 121.223 0.059 0.000 2.367 109 L HA 0.564 4.904 4.340 0.000 0.000 0.275 109 L C 1.416 178.243 176.870 -0.071 0.000 1.129 109 L CA -0.402 54.361 54.840 -0.128 0.000 0.839 109 L CB 0.368 42.335 42.059 -0.153 0.000 1.133 109 L HN 0.326 nan 8.230 nan 0.000 0.453 110 F N 0.319 120.179 119.950 -0.151 0.000 2.915 110 F HA 0.655 5.182 4.527 0.000 0.000 0.347 110 F C 0.197 175.890 175.800 -0.178 0.000 1.104 110 F CA -0.766 57.153 58.000 -0.136 0.000 1.126 110 F CB 0.154 39.087 39.000 -0.112 0.000 1.145 110 F HN 0.259 nan 8.300 nan 0.000 0.541 111 A N 1.304 123.833 122.820 -0.485 0.000 2.375 111 A HA 0.601 4.921 4.320 0.000 0.000 0.295 111 A C -1.525 175.801 177.584 -0.429 0.000 1.066 111 A CA -0.562 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.595 19.282 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.474 120.005 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.218 4.740 0.000 0.000 0.264 112 N C -0.867 174.487 175.510 -0.260 0.000 1.031 112 N CA 0.035 52.924 53.050 -0.268 0.000 0.951 112 N CB 1.197 39.571 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.795 124.535 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.632 4.120 0.000 0.000 0.276 113 V C 0.159 176.154 176.094 -0.166 0.000 1.028 113 V CA -0.668 61.476 62.300 -0.259 0.000 0.860 113 V CB 0.879 32.505 31.823 -0.328 0.000 0.990 113 V HN 0.487 nan 8.190 nan 0.000 0.453 114 R N 5.357 125.780 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.811 4.340 0.000 0.000 0.302 114 R C -3.019 173.257 176.300 -0.040 0.000 1.041 114 R CA -1.701 54.353 56.100 -0.076 0.000 0.899 114 R CB 2.701 32.954 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.463 nan 4.420 nan 0.000 0.296 115 P C -1.367 175.949 177.300 0.027 0.000 1.301 115 P CA -0.781 62.339 63.100 0.034 0.000 0.862 115 P CB 1.917 33.663 31.700 0.076 0.000 1.046 116 A N 2.408 125.245 122.820 0.029 0.000 2.457 116 A HA 0.581 4.902 4.320 0.000 0.000 0.283 116 A C -0.612 177.000 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.683 19.687 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.699 122.136 120.400 0.063 0.000 2.316 117 K HA 0.586 4.906 4.320 0.000 0.000 0.251 117 K C -0.208 176.445 176.600 0.088 0.000 0.934 117 K CA -0.472 55.859 56.287 0.073 0.000 0.802 117 K CB 1.589 34.134 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.790 118.546 115.700 0.094 0.000 2.558 118 S HA 0.050 4.521 4.470 0.000 0.000 0.291 118 S C 0.156 174.830 174.600 0.122 0.000 1.306 118 S CA -0.200 58.068 58.200 0.114 0.000 1.056 118 S CB 0.168 63.427 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.942 123.612 120.570 0.166 0.000 2.359 119 I HA 0.217 4.387 4.170 0.000 0.000 0.294 119 I C 0.671 176.887 176.117 0.165 0.000 0.987 119 I CA -0.698 60.702 61.300 0.167 0.000 1.225 119 I CB 1.157 39.272 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.206 124.482 120.200 0.127 0.000 2.415 120 E HA 0.205 4.555 4.350 0.000 0.000 0.260 120 E C 1.022 177.701 176.600 0.133 0.000 1.016 120 E CA 0.570 57.035 56.400 0.108 0.000 0.924 120 E CB 0.568 30.318 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.572 112.446 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 121 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 121 G C -0.216 174.811 174.900 0.211 0.000 0.982 121 G CA 0.108 45.286 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.106 121.080 119.950 0.040 0.000 2.500 122 F HA 0.746 5.273 4.527 0.000 0.000 0.349 122 F C -0.142 175.677 175.800 0.033 0.000 1.127 122 F CA -2.042 55.979 58.000 0.035 0.000 0.998 122 F CB 1.499 40.521 39.000 0.036 0.000 1.237 122 F HN -0.082 nan 8.300 nan 0.000 0.439 123 K N 4.111 124.240 120.400 -0.451 0.000 2.285 123 K HA 0.393 4.713 4.320 0.000 0.000 0.286 123 K C -0.025 176.238 176.600 -0.562 0.000 1.072 123 K CA -0.039 56.026 56.287 -0.371 0.000 0.913 123 K CB 0.542 32.920 32.500 -0.203 0.000 1.067 123 K HN 0.741 nan 8.250 nan 0.000 0.479 124 T N -0.669 113.669 114.554 -0.359 0.000 2.927 124 T HA 0.278 4.629 4.350 0.000 0.000 0.286 124 T C 0.991 175.621 174.700 -0.117 0.000 1.040 124 T CA -0.619 61.343 62.100 -0.230 0.000 1.010 124 T CB 1.229 70.043 68.868 -0.089 0.000 1.177 124 T HN 0.407 nan 8.240 nan 0.000 0.546 125 T N -0.258 114.240 114.554 -0.093 0.000 2.867 125 T HA 0.045 4.395 4.350 0.000 0.000 0.268 125 T C -0.005 174.502 174.700 -0.322 0.000 1.057 125 T CA 1.295 63.260 62.100 -0.225 0.000 1.136 125 T CB -0.584 68.097 68.868 -0.312 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.436 121.723 120.300 -0.023 0.000 2.361 126 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 126 Y C 0.623 176.522 175.900 -0.001 0.000 1.101 126 Y CA -1.099 56.999 58.100 -0.005 0.000 1.137 126 Y CB 1.032 39.497 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.595 120.882 120.200 0.145 0.000 2.299 127 E HA 0.309 4.659 4.350 0.000 0.000 0.265 127 E C -0.770 175.886 176.600 0.094 0.000 0.911 127 E CA -1.122 55.330 56.400 0.086 0.000 0.789 127 E CB 1.687 31.411 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.719 118.025 118.700 0.074 0.000 2.693 128 N HA -0.201 4.539 4.740 0.000 0.000 0.249 128 N C -0.312 175.246 175.510 0.080 0.000 1.119 128 N CA 0.503 53.595 53.050 0.069 0.000 0.717 128 N CB -1.125 37.397 38.487 0.059 0.000 1.071 128 N HN 0.264 nan 8.380 nan 0.000 0.555 129 V N 0.371 120.338 119.914 0.089 0.000 2.405 129 V HA 0.309 4.429 4.120 0.000 0.000 0.264 129 V C -0.240 175.898 176.094 0.073 0.000 1.048 129 V CA 0.022 62.370 62.300 0.081 0.000 0.966 129 V CB 1.381 33.246 31.823 0.071 0.000 1.015 129 V HN 0.186 nan 8.190 nan 0.000 0.477 130 D N 6.365 126.811 120.400 0.076 0.000 2.421 130 D HA 0.426 5.066 4.640 0.000 0.000 0.254 130 D C -0.993 175.355 176.300 0.079 0.000 1.238 130 D CA -0.173 53.871 54.000 0.074 0.000 0.919 130 D CB 1.071 41.915 40.800 0.072 0.000 1.152 130 D HN 0.599 nan 8.370 nan 0.000 0.552 131 L N 2.259 123.520 121.223 0.063 0.000 2.362 131 L HA 0.690 5.030 4.340 0.000 0.000 0.271 131 L C -0.577 176.324 176.870 0.051 0.000 1.002 131 L CA -1.134 53.737 54.840 0.052 0.000 0.818 131 L CB 2.521 44.583 42.059 0.004 0.000 1.298 131 L HN 0.030 nan 8.230 nan 0.000 0.420 132 V N 3.795 123.742 119.914 0.056 0.000 2.577 132 V HA 0.522 4.642 4.120 0.000 0.000 0.303 132 V C -0.802 175.298 176.094 0.009 0.000 1.042 132 V CA -0.469 61.863 62.300 0.053 0.000 0.872 132 V CB 2.413 34.315 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.752 126.953 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.063 4.340 0.000 0.000 0.270 133 L C -1.617 175.199 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.306 54.840 -0.056 0.000 0.831 133 L CB 1.850 43.870 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.858 125.385 120.570 -0.072 0.000 2.377 134 I HA 0.500 4.670 4.170 0.000 0.000 0.293 134 I C -0.142 175.949 176.117 -0.043 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.081 0.000 1.185 134 I CB 1.589 39.569 38.000 -0.035 0.000 1.341 134 I HN 0.544 nan 8.210 nan 0.000 0.455 135 R N 5.141 125.597 120.500 -0.074 0.000 2.534 135 R HA 0.382 4.722 4.340 0.000 0.000 0.301 135 R C -0.650 175.618 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.368 31.602 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.796 122.983 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.319 4.350 0.000 0.000 0.266 136 E C -0.764 175.793 176.600 -0.072 0.000 1.031 136 E CA 0.267 56.670 56.400 0.006 0.000 0.911 136 E CB 0.756 30.475 29.700 0.032 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.767 121.449 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.880 4.740 0.000 0.000 0.267 137 N C -0.211 175.297 175.510 -0.003 0.000 1.294 137 N CA 0.023 53.042 53.050 -0.051 0.000 0.891 137 N CB 0.694 39.136 38.487 -0.075 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.085 113.475 114.554 0.010 0.000 3.221 138 T HA 0.136 4.486 4.350 0.000 0.000 0.250 138 T C 0.672 175.381 174.700 0.015 0.000 0.988 138 T CA 0.405 62.524 62.100 0.033 0.000 1.163 138 T CB 1.055 69.957 68.868 0.056 0.000 1.098 138 T HN 0.411 nan 8.240 nan 0.000 0.422 139 E N -0.178 120.017 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.990 4.350 0.000 0.000 0.175 139 E C 0.834 177.398 176.600 -0.061 0.000 0.861 139 E CA -0.541 55.851 56.400 -0.014 0.000 1.136 139 E CB -0.064 29.634 29.700 -0.004 0.000 1.859 139 E HN 0.316 nan 8.360 nan 0.000 0.369 140 G N 0.638 109.394 108.800 -0.073 0.000 2.562 140 G HA2 -0.359 3.601 3.960 0.000 0.000 0.250 140 G HA3 -0.359 3.601 3.960 0.000 0.000 0.250 140 G C 0.441 175.292 174.900 -0.081 0.000 1.269 140 G CA 0.534 45.552 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.446 119.684 120.200 -0.116 0.000 2.273 141 E HA -0.064 4.286 4.350 0.000 0.000 0.198 141 E C 1.390 178.164 176.600 0.290 0.000 1.002 141 E CA 1.771 58.203 56.400 0.053 0.000 0.828 141 E CB -0.147 29.584 29.700 0.052 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.114 120.349 120.300 -0.108 0.000 2.746 142 Y HA 0.284 4.834 4.550 0.000 0.000 0.312 142 Y C 0.251 176.107 175.900 -0.074 0.000 1.117 142 Y CA -1.229 56.816 58.100 -0.090 0.000 1.324 142 Y CB -0.901 37.505 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.675 114.068 115.700 0.071 0.000 2.610 143 S HA 0.434 4.904 4.470 0.000 0.000 0.273 143 S C 1.526 176.114 174.600 -0.019 0.000 1.274 143 S CA -0.215 57.995 58.200 0.016 0.000 1.023 143 S CB 1.778 64.980 63.200 0.002 0.000 0.962 143 S HN 0.447 nan 8.310 nan 0.000 0.523 144 G N 0.560 109.339 108.800 -0.035 0.000 2.708 144 G HA2 0.093 4.053 3.960 0.000 0.000 0.210 144 G HA3 0.093 4.053 3.960 0.000 0.000 0.210 144 G C 0.322 175.165 174.900 -0.095 0.000 1.141 144 G CA -0.149 44.914 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.964 122.475 120.570 -0.098 0.000 2.329 145 I HA 0.244 4.414 4.170 0.000 0.000 0.295 145 I C -0.064 175.921 176.117 -0.220 0.000 1.109 145 I CA -0.094 61.105 61.300 -0.167 0.000 1.297 145 I CB 0.195 38.132 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.562 125.564 120.200 -0.329 0.000 2.383 146 E HA 0.583 4.933 4.350 0.000 0.000 0.275 146 E C -1.299 175.057 176.600 -0.406 0.000 0.918 146 E CA -1.036 55.190 56.400 -0.290 0.000 0.764 146 E CB 2.301 31.920 29.700 -0.135 0.000 1.252 146 E HN 0.365 nan 8.360 nan 0.000 0.449 147 H N 1.121 120.186 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.982 4.556 0.000 0.000 0.367 147 H C -0.735 174.590 175.328 -0.005 0.000 1.136 147 H CA -0.863 55.182 56.048 -0.005 0.000 1.178 147 H CB 1.835 31.595 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.274 123.932 120.570 0.147 0.000 2.282 148 I HA -0.012 4.158 4.170 0.000 0.000 0.290 148 I C 1.805 177.954 176.117 0.053 0.000 1.090 148 I CA -0.315 61.029 61.300 0.073 0.000 1.231 148 I CB 0.954 38.982 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.749 124.689 119.914 0.043 0.000 2.809 149 V HA -0.011 4.110 4.120 0.000 0.000 0.256 149 V C 0.653 176.749 176.094 0.003 0.000 1.080 149 V CA 0.941 63.249 62.300 0.013 0.000 1.102 149 V CB -0.595 31.236 31.823 0.014 0.000 0.705 149 V HN 0.925 nan 8.190 nan 0.000 0.475 150 C N -5.982 113.324 119.300 0.009 0.000 3.176 150 C HA 0.528 4.988 4.460 0.000 0.000 0.343 150 C C -1.624 173.370 174.990 0.007 0.000 1.332 150 C CA -0.329 58.692 59.018 0.005 0.000 1.200 150 C CB 0.424 28.165 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.139 nan 4.420 nan 0.000 0.221 151 P C 1.105 178.408 177.300 0.006 0.000 0.967 151 P CA 3.404 66.507 63.100 0.005 0.000 1.038 151 P CB -0.302 31.399 31.700 0.003 0.000 0.731 152 G N -2.137 106.666 108.800 0.005 0.000 3.820 152 G HA2 0.402 4.362 3.960 0.000 0.000 0.293 152 G HA3 0.402 4.362 3.960 0.000 0.000 0.293 152 G C -0.694 174.209 174.900 0.006 0.000 1.152 152 G CA 0.001 45.103 45.100 0.005 0.000 0.921 152 G HN 0.208 nan 8.290 nan 0.000 0.544 153 V N 0.522 120.442 119.914 0.009 0.000 2.577 153 V HA 0.505 4.625 4.120 0.000 0.000 0.303 153 V C -0.616 175.489 176.094 0.019 0.000 1.042 153 V CA -0.721 61.587 62.300 0.012 0.000 0.872 153 V CB 2.003 33.833 31.823 0.012 0.000 0.998 153 V HN -0.022 nan 8.190 nan 0.000 0.423 154 V N 4.325 124.249 119.914 0.018 0.000 2.769 154 V HA 0.543 4.663 4.120 0.000 0.000 0.312 154 V C -0.551 175.559 176.094 0.026 0.000 1.061 154 V CA -0.602 61.712 62.300 0.024 0.000 0.931 154 V CB 2.209 34.038 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.572 121.396 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 155 Q C -1.072 174.931 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.510 55.803 0.037 0.000 0.785 155 Q CB 2.198 30.983 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.148 118.843 115.700 -0.009 0.000 2.462 156 S HA 0.520 4.990 4.470 0.000 0.000 0.294 156 S C -0.255 174.333 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.664 58.200 -0.032 0.000 1.088 156 S CB 0.614 63.794 63.200 -0.034 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.132 123.683 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.498 4.170 0.000 0.000 0.290 157 I C 0.187 176.297 176.117 -0.013 0.000 0.994 157 I CA -0.546 60.747 61.300 -0.012 0.000 1.191 157 I CB 1.238 39.237 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.906 127.300 120.400 -0.010 0.000 2.276 158 K HA 0.407 4.727 4.320 0.000 0.000 0.285 158 K C -1.310 175.281 176.600 -0.015 0.000 1.062 158 K CA -0.602 55.672 56.287 -0.022 0.000 0.918 158 K CB 1.031 33.507 32.500 -0.040 0.000 1.055 158 K HN 0.389 nan 8.250 nan 0.000 0.477 159 L N 6.806 128.019 121.223 -0.017 0.000 2.313 159 L HA 0.509 4.850 4.340 0.000 0.000 0.283 159 L C -1.258 175.610 176.870 -0.004 0.000 1.013 159 L CA -0.449 54.389 54.840 -0.003 0.000 0.816 159 L CB 1.129 43.188 42.059 0.002 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.480 125.059 120.570 0.016 0.000 2.512 160 I HA 0.392 4.562 4.170 0.000 0.000 0.287 160 I C -0.462 175.689 176.117 0.057 0.000 1.069 160 I CA -0.381 60.944 61.300 0.043 0.000 1.056 160 I CB 2.339 40.373 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.916 116.507 114.554 0.062 0.000 2.924 161 T HA 0.422 4.772 4.350 0.000 0.000 0.291 161 T C 0.867 175.598 174.700 0.052 0.000 1.045 161 T CA -0.851 61.277 62.100 0.047 0.000 1.015 161 T CB 2.229 71.114 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.791 121.311 120.500 0.033 0.000 2.090 162 R HA -0.052 4.288 4.340 0.000 0.000 0.228 162 R C 0.956 177.258 176.300 0.004 0.000 1.110 162 R CA 1.426 57.538 56.100 0.019 0.000 0.973 162 R CB -0.709 29.599 30.300 0.013 0.000 0.869 162 R HN 0.587 nan 8.270 nan 0.000 0.440 163 D N 1.216 121.617 120.400 0.001 0.000 2.104 163 D HA -0.122 4.518 4.640 0.000 0.000 0.194 163 D C 1.919 178.196 176.300 -0.039 0.000 0.994 163 D CA 2.072 56.063 54.000 -0.014 0.000 0.830 163 D CB -0.248 40.545 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.124 122.681 122.820 -0.025 0.000 1.929 164 A HA -0.081 4.239 4.320 0.000 0.000 0.216 164 A C 2.392 179.964 177.584 -0.019 0.000 1.176 164 A CA 1.543 53.554 52.037 -0.044 0.000 0.628 164 A CB -0.420 18.581 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.792 114.926 115.700 0.030 0.000 2.345 165 S HA -0.148 4.322 4.470 0.000 0.000 0.220 165 S C 1.941 176.487 174.600 -0.090 0.000 1.031 165 S CA 1.308 59.519 58.200 0.018 0.000 0.996 165 S CB -0.284 62.923 63.200 0.013 0.000 0.882 165 S HN 0.727 nan 8.310 nan 0.000 0.445 166 E N 1.417 121.579 120.200 -0.062 0.000 2.086 166 E HA -0.290 4.060 4.350 0.000 0.000 0.205 166 E C 2.182 178.778 176.600 -0.008 0.000 1.027 166 E CA 1.655 58.038 56.400 -0.028 0.000 0.830 166 E CB -0.162 29.536 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.026 120.434 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.302 4.340 0.000 0.000 0.208 167 R C 1.852 178.151 176.300 -0.001 0.000 1.036 167 R CA 1.123 57.163 56.100 -0.099 0.000 1.001 167 R CB 0.040 30.116 30.300 -0.374 0.000 0.896 167 R HN 0.130 nan 8.270 nan 0.000 0.464 168 V N 1.289 121.218 119.914 0.026 0.000 2.331 168 V HA -0.098 4.022 4.120 0.000 0.000 0.242 168 V C 2.466 178.631 176.094 0.119 0.000 1.034 168 V CA 1.119 63.517 62.300 0.164 0.000 1.027 168 V CB -0.408 31.515 31.823 0.166 0.000 0.667 168 V HN 0.172 nan 8.190 nan 0.000 0.457 169 I N -0.213 120.354 120.570 -0.004 0.000 2.248 169 I HA -0.258 3.912 4.170 0.000 0.000 0.248 169 I C 2.890 179.031 176.117 0.039 0.000 1.107 169 I CA 1.586 62.837 61.300 -0.082 0.000 1.373 169 I CB -0.426 37.469 38.000 -0.175 0.000 1.055 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.003 120.590 120.500 0.144 0.000 2.075 170 R HA -0.232 4.108 4.340 0.000 0.000 0.230 170 R C 2.426 178.810 176.300 0.140 0.000 1.140 170 R CA 2.058 58.270 56.100 0.186 0.000 0.928 170 R CB -0.879 29.564 30.300 0.238 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.254 121.620 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.227 4.550 0.000 0.000 0.285 171 Y C 2.147 178.092 175.900 0.074 0.000 1.176 171 Y CA 1.535 59.709 58.100 0.122 0.000 1.229 171 Y CB -0.138 38.410 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.487 122.406 122.820 0.122 0.000 1.872 172 A HA -0.114 4.206 4.320 0.000 0.000 0.214 172 A C 2.059 179.569 177.584 -0.123 0.000 1.187 172 A CA 1.392 53.420 52.037 -0.015 0.000 0.614 172 A CB -1.319 17.605 19.000 -0.126 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.370 120.189 119.950 -0.219 0.000 2.095 173 F HA -0.202 4.325 4.527 0.000 0.000 0.298 173 F C 2.573 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.856 59.617 58.000 -0.398 0.000 1.232 173 F CB -0.134 38.261 39.000 -1.007 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.393 118.728 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.121 4.350 0.000 0.000 0.192 174 E C 1.744 178.285 176.600 -0.100 0.000 0.983 174 E CA 1.000 57.355 56.400 -0.075 0.000 0.818 174 E CB -0.243 29.435 29.700 -0.037 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.987 121.113 120.300 -0.290 0.000 2.243 175 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 175 Y C 2.252 178.094 175.900 -0.098 0.000 1.124 175 Y CA 1.078 59.024 58.100 -0.257 0.000 1.159 175 Y CB -0.140 38.142 38.460 -0.297 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.983 123.864 122.820 0.103 0.000 1.908 176 A HA -0.252 4.068 4.320 0.000 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.002 54.078 52.037 0.064 0.000 0.627 176 A CB -0.860 18.175 19.000 0.057 0.000 0.818 176 A HN 0.562 nan 8.150 nan 0.000 0.445 177 R N -0.237 120.265 120.500 0.002 0.000 2.081 177 R HA -0.060 4.280 4.340 0.000 0.000 0.235 177 R C 2.099 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.494 57.596 56.100 0.003 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.322 124.066 122.820 -0.126 0.000 2.172 178 A HA -0.012 4.308 4.320 0.000 0.000 0.216 178 A C 1.818 179.272 177.584 -0.217 0.000 1.154 178 A CA 1.154 53.086 52.037 -0.176 0.000 0.701 178 A CB -0.400 18.456 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.236 114.200 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.685 4.170 0.000 0.000 0.325 179 I C 0.854 176.928 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.379 61.300 -0.173 0.000 1.133 179 I CB 0.043 37.902 38.000 -0.236 0.000 1.184 179 I HN 0.217 nan 8.210 nan 0.000 0.451 180 G N 2.573 111.342 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 180 G C -0.127 174.776 174.900 0.005 0.000 1.075 180 G CA -0.148 44.944 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.056 120.453 120.500 0.016 0.000 2.445 181 R HA 0.377 4.717 4.340 0.000 0.000 0.308 181 R C -1.345 174.981 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.168 32.498 30.300 0.052 0.000 1.144 181 R HN 0.126 nan 8.270 nan 0.000 0.447 182 P HA -0.078 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.066 0.000 1.152 182 P CA 0.876 64.007 63.100 0.051 0.000 0.826 182 P CB 0.542 32.264 31.700 0.036 0.000 0.790 183 R N -0.135 120.397 120.500 0.055 0.000 2.486 183 R HA 0.536 4.877 4.340 0.000 0.000 0.286 183 R C -1.233 175.095 176.300 0.047 0.000 0.999 183 R CA -0.641 55.492 56.100 0.055 0.000 0.993 183 R CB 1.527 31.849 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.063 125.994 119.914 0.028 0.000 2.612 184 V HA 0.453 4.573 4.120 0.000 0.000 0.301 184 V C -1.147 174.917 176.094 -0.050 0.000 1.059 184 V CA -0.574 61.693 62.300 -0.055 0.000 0.886 184 V CB 1.586 33.265 31.823 -0.240 0.000 1.007 184 V HN 0.665 nan 8.190 nan 0.000 0.426 185 I N 6.740 127.307 120.570 -0.005 0.000 2.354 185 I HA 0.484 4.654 4.170 0.000 0.000 0.292 185 I C -0.300 175.841 176.117 0.040 0.000 0.989 185 I CA -1.038 60.289 61.300 0.046 0.000 1.188 185 I CB 1.821 39.895 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.187 127.142 119.914 0.068 0.000 2.353 186 V HA 0.152 4.272 4.120 0.000 0.000 0.264 186 V C 0.413 176.637 176.094 0.215 0.000 1.049 186 V CA -0.556 61.828 62.300 0.140 0.000 0.896 186 V CB 1.122 33.010 31.823 0.108 0.000 1.025 186 V HN 0.450 nan 8.190 nan 0.000 0.475 187 V N 6.711 126.723 119.914 0.164 0.000 2.555 187 V HA 0.440 4.560 4.120 0.000 0.000 0.286 187 V C 0.164 176.288 176.094 0.050 0.000 1.044 187 V CA 0.086 62.415 62.300 0.048 0.000 1.026 187 V CB 0.403 32.188 31.823 -0.064 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.818 121.760 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.289 4.556 0.000 0.000 0.271 188 H C -0.645 174.494 175.328 -0.315 0.000 1.551 188 H CA -1.116 54.800 56.048 -0.220 0.000 1.196 188 H CB 1.571 31.338 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.312 119.994 120.400 -0.158 0.000 3.413 189 K HA 0.318 4.638 4.320 0.000 0.000 0.180 189 K C -0.095 176.577 176.600 0.121 0.000 1.038 189 K CA 0.200 56.386 56.287 -0.168 0.000 0.864 189 K CB 0.194 32.608 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.419 115.545 115.700 0.440 0.000 2.461 190 S HA -0.162 4.308 4.470 0.000 0.000 0.246 190 S C 1.354 176.042 174.600 0.147 0.000 1.007 190 S CA 1.874 60.236 58.200 0.270 0.000 0.976 190 S CB -0.258 63.078 63.200 0.227 0.000 0.763 190 S HN 0.572 nan 8.310 nan 0.000 0.508 191 T N 2.363 116.981 114.554 0.107 0.000 2.652 191 T HA -0.059 4.291 4.350 0.000 0.000 0.267 191 T C 1.734 176.462 174.700 0.046 0.000 1.039 191 T CA 1.559 63.692 62.100 0.055 0.000 1.153 191 T CB -0.208 68.666 68.868 0.009 0.000 0.863 191 T HN 0.630 nan 8.240 nan 0.000 0.428 192 I N -1.456 119.140 120.570 0.043 0.000 4.288 192 I HA 0.249 4.419 4.170 0.000 0.000 0.331 192 I C 0.066 176.214 176.117 0.052 0.000 1.322 192 I CA 0.297 61.621 61.300 0.040 0.000 1.149 192 I CB -0.138 37.880 38.000 0.028 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.086 121.929 119.800 0.072 0.000 2.819 193 Q HA 0.310 4.650 4.340 0.000 0.000 0.392 193 Q C 0.717 176.767 176.000 0.084 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.078 0.000 1.062 193 Q CB 0.884 29.682 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.606 121.147 120.500 0.068 0.000 2.136 194 R HA -0.178 4.162 4.340 0.000 0.000 0.242 194 R C 1.913 178.251 176.300 0.063 0.000 1.131 194 R CA 1.482 57.621 56.100 0.065 0.000 0.937 194 R CB -0.560 29.769 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.427 120.829 121.223 0.055 0.000 2.023 195 L HA -0.090 4.250 4.340 0.000 0.000 0.205 195 L C 2.673 179.582 176.870 0.065 0.000 1.073 195 L CA 1.270 56.142 54.840 0.052 0.000 0.745 195 L CB -0.788 41.296 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.377 123.236 122.820 0.065 0.000 1.834 196 A HA -0.255 4.065 4.320 0.000 0.000 0.216 196 A C 1.900 179.548 177.584 0.106 0.000 1.203 196 A CA 2.258 54.337 52.037 0.069 0.000 0.621 196 A CB -0.772 18.255 19.000 0.045 0.000 0.841 196 A HN 0.353 nan 8.150 nan 0.000 0.446 197 D N -0.637 119.838 120.400 0.124 0.000 2.178 197 D HA 0.005 4.645 4.640 0.000 0.000 0.202 197 D C 2.033 178.438 176.300 0.175 0.000 0.974 197 D CA 1.180 55.289 54.000 0.181 0.000 0.841 197 D CB -0.645 40.293 40.800 0.230 0.000 0.953 197 D HN 0.440 nan 8.370 nan 0.000 0.478 198 G N 0.984 109.855 108.800 0.118 0.000 2.446 198 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 198 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 198 G C 1.532 176.477 174.900 0.075 0.000 1.168 198 G CA 0.671 45.814 45.100 0.071 0.000 0.771 198 G HN 0.259 nan 8.290 nan 0.000 0.551 199 L N -0.273 121.009 121.223 0.098 0.000 2.017 199 L HA 0.093 4.433 4.340 0.000 0.000 0.208 199 L C 2.434 179.376 176.870 0.121 0.000 1.073 199 L CA 1.565 56.460 54.840 0.092 0.000 0.745 199 L CB -0.970 41.144 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.681 119.280 119.950 0.019 0.000 2.065 200 F HA -0.259 4.268 4.527 0.000 0.000 0.298 200 F C 2.380 178.183 175.800 0.004 0.000 1.112 200 F CA 2.187 60.200 58.000 0.022 0.000 1.212 200 F CB -0.589 38.439 39.000 0.046 0.000 0.975 200 F HN -0.074 nan 8.300 nan 0.000 0.476 201 V N 0.768 120.765 119.914 0.138 0.000 2.287 201 V HA -0.363 3.757 4.120 0.000 0.000 0.248 201 V C 2.214 178.281 176.094 -0.046 0.000 1.053 201 V CA 2.266 64.555 62.300 -0.019 0.000 1.027 201 V CB -0.772 30.952 31.823 -0.166 0.000 0.646 201 V HN 0.372 nan 8.190 nan 0.000 0.447 202 N N 0.032 118.720 118.700 -0.020 0.000 2.104 202 N HA -0.142 4.598 4.740 0.000 0.000 0.190 202 N C 1.739 177.239 175.510 -0.016 0.000 1.024 202 N CA 1.428 54.471 53.050 -0.012 0.000 0.853 202 N CB -0.668 37.820 38.487 0.002 0.000 1.008 202 N HN 0.349 nan 8.380 nan 0.000 0.424 203 V N 1.495 121.386 119.914 -0.040 0.000 2.392 203 V HA -0.214 3.906 4.120 0.000 0.000 0.249 203 V C 2.348 178.421 176.094 -0.035 0.000 1.059 203 V CA 1.803 64.072 62.300 -0.051 0.000 1.051 203 V CB -0.876 30.889 31.823 -0.097 0.000 0.658 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.531 122.241 122.820 -0.079 0.000 1.873 204 A HA -0.197 4.123 4.320 0.000 0.000 0.215 204 A C 2.290 179.959 177.584 0.142 0.000 1.186 204 A CA 1.688 53.746 52.037 0.035 0.000 0.616 204 A CB -0.414 18.538 19.000 -0.079 0.000 0.823 204 A HN 0.499 nan 8.150 nan 0.000 0.442 205 K N -0.731 119.707 120.400 0.063 0.000 2.103 205 K HA -0.199 4.121 4.320 0.000 0.000 0.207 205 K C 2.055 178.688 176.600 0.054 0.000 1.048 205 K CA 1.617 57.943 56.287 0.065 0.000 0.930 205 K CB -0.061 32.455 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.219 121.442 120.200 0.038 0.000 2.112 206 E HA -0.046 4.304 4.350 0.000 0.000 0.190 206 E C 1.801 178.413 176.600 0.020 0.000 0.979 206 E CA 0.788 57.200 56.400 0.020 0.000 0.814 206 E CB -0.070 29.637 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.121 121.382 121.223 0.064 0.000 2.141 207 L HA -0.129 4.211 4.340 0.000 0.000 0.209 207 L C 2.477 179.298 176.870 -0.082 0.000 1.094 207 L CA 1.124 56.005 54.840 0.068 0.000 0.763 207 L CB -0.573 41.624 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.958 116.638 115.700 -0.033 0.000 2.399 208 S HA -0.310 4.160 4.470 0.000 0.000 0.235 208 S C 2.072 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.315 60.444 58.200 -0.119 0.000 1.070 208 S CB -0.202 63.060 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.125 121.464 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.195 4.320 0.000 0.000 0.205 209 K C 1.649 178.149 176.600 -0.166 0.000 1.050 209 K CA 1.634 57.861 56.287 -0.100 0.000 0.938 209 K CB -0.611 31.849 32.500 -0.067 0.000 0.718 209 K HN 0.782 nan 8.250 nan 0.000 0.442 210 E N -0.177 119.872 120.200 -0.251 0.000 2.365 210 E HA -0.046 4.305 4.350 0.000 0.000 0.188 210 E C -0.859 175.287 176.600 -0.757 0.000 1.102 210 E CA -0.253 55.890 56.400 -0.427 0.000 0.927 210 E CB -0.212 29.223 29.700 -0.440 0.000 1.073 210 E HN 0.426 nan 8.360 nan 0.000 0.467 211 Y N -0.392 119.719 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 211 Y C -2.186 173.593 175.900 -0.202 0.000 1.095 211 Y CA -2.082 55.835 58.100 -0.305 0.000 1.213 211 Y CB 1.736 39.849 38.460 -0.579 0.000 1.109 211 Y HN 0.077 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.889 178.206 177.300 0.029 0.000 1.168 212 P CA 1.110 64.205 63.100 -0.009 0.000 0.779 212 P CB 0.403 32.084 31.700 -0.031 0.000 0.844 213 D N -0.935 119.495 120.400 0.049 0.000 2.224 213 D HA -0.058 4.583 4.640 0.000 0.000 0.205 213 D C 0.589 176.939 176.300 0.084 0.000 0.965 213 D CA 0.798 54.834 54.000 0.059 0.000 0.852 213 D CB -0.415 40.420 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.202 122.501 121.223 0.126 0.000 2.343 214 L HA 0.347 4.687 4.340 0.000 0.000 0.275 214 L C 0.247 177.219 176.870 0.171 0.000 1.056 214 L CA -0.236 54.708 54.840 0.172 0.000 0.804 214 L CB 1.343 43.585 42.059 0.304 0.000 1.203 214 L HN -0.170 nan 8.230 nan 0.000 0.440 215 T N 3.170 117.814 114.554 0.149 0.000 2.767 215 T HA 0.448 4.798 4.350 0.000 0.000 0.284 215 T C -0.151 174.644 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.130 0.000 0.996 215 T CB 1.492 70.407 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.998 125.331 121.223 0.184 0.000 2.265 216 L HA 0.437 4.777 4.340 0.000 0.000 0.288 216 L C -0.060 176.868 176.870 0.097 0.000 1.058 216 L CA 0.155 55.096 54.840 0.168 0.000 0.809 216 L CB 0.240 42.450 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.338 122.580 120.200 0.071 0.000 2.235 217 E HA 0.612 4.962 4.350 0.000 0.000 0.265 217 E C -0.856 175.790 176.600 0.075 0.000 0.940 217 E CA -0.803 55.637 56.400 0.067 0.000 0.819 217 E CB 1.772 31.509 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.195 113.412 114.554 0.090 0.000 2.824 218 T HA 0.552 4.902 4.350 0.000 0.000 0.282 218 T C -0.501 174.316 174.700 0.195 0.000 0.993 218 T CA -0.850 61.331 62.100 0.136 0.000 0.967 218 T CB 1.753 70.661 68.868 0.067 0.000 0.960 218 T HN 0.443 nan 8.240 nan 0.000 0.441 219 E N 2.312 122.650 120.200 0.230 0.000 2.314 219 E HA 0.525 4.875 4.350 0.000 0.000 0.272 219 E C -0.881 175.644 176.600 -0.125 0.000 0.884 219 E CA -0.917 55.538 56.400 0.092 0.000 0.753 219 E CB 1.778 31.527 29.700 0.082 0.000 1.213 219 E HN 0.665 nan 8.360 nan 0.000 0.432 220 L N 4.652 125.709 121.223 -0.277 0.000 2.397 220 L HA 0.154 4.494 4.340 0.000 0.000 0.271 220 L C 1.289 177.968 176.870 -0.318 0.000 1.148 220 L CA -0.371 54.185 54.840 -0.473 0.000 0.825 220 L CB 0.330 42.186 42.059 -0.340 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.076 120.248 120.570 -0.409 0.000 2.236 221 I HA -0.291 3.879 4.170 0.000 0.000 0.249 221 I C 1.604 177.603 176.117 -0.197 0.000 1.102 221 I CA 1.322 62.429 61.300 -0.321 0.000 1.365 221 I CB -0.905 36.857 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.255 121.545 120.400 -0.183 0.000 2.268 222 D HA -0.246 4.394 4.640 0.000 0.000 0.189 222 D C 1.991 178.243 176.300 -0.079 0.000 1.010 222 D CA 2.081 56.014 54.000 -0.112 0.000 0.862 222 D CB -0.298 40.441 40.800 -0.103 0.000 0.943 222 D HN 0.425 nan 8.370 nan 0.000 0.451 223 N N -0.496 118.160 118.700 -0.074 0.000 2.251 223 N HA -0.006 4.734 4.740 0.000 0.000 0.181 223 N C 1.834 177.340 175.510 -0.006 0.000 1.019 223 N CA 0.505 53.542 53.050 -0.021 0.000 0.862 223 N CB -0.262 38.226 38.487 0.002 0.000 0.992 223 N HN 0.040 nan 8.380 nan 0.000 0.429 224 S N 0.904 116.572 115.700 -0.053 0.000 2.374 224 S HA -0.126 4.345 4.470 0.000 0.000 0.227 224 S C 2.111 176.618 174.600 -0.155 0.000 1.037 224 S CA 1.220 59.353 58.200 -0.113 0.000 1.024 224 S CB -0.386 62.718 63.200 -0.161 0.000 0.861 224 S HN 0.274 nan 8.310 nan 0.000 0.456 225 V N 1.291 121.135 119.914 -0.116 0.000 2.535 225 V HA 0.085 4.205 4.120 0.000 0.000 0.246 225 V C 1.819 177.879 176.094 -0.058 0.000 1.045 225 V CA 0.993 63.232 62.300 -0.101 0.000 1.058 225 V CB -0.360 31.412 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.031 121.236 121.223 -0.030 0.000 1.989 226 L HA -0.218 4.123 4.340 0.000 0.000 0.211 226 L C 2.766 179.656 176.870 0.033 0.000 1.071 226 L CA 2.490 57.331 54.840 0.002 0.000 0.749 226 L CB -0.399 41.663 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.998 119.443 120.400 0.068 0.000 2.057 227 K HA -0.122 4.198 4.320 0.000 0.000 0.206 227 K C 1.877 178.589 176.600 0.187 0.000 1.050 227 K CA 1.240 57.617 56.287 0.151 0.000 0.935 227 K CB -0.119 32.533 32.500 0.253 0.000 0.715 227 K HN 0.219 nan 8.250 nan 0.000 0.439 228 V N 1.087 121.050 119.914 0.082 0.000 2.407 228 V HA -0.196 3.924 4.120 0.000 0.000 0.248 228 V C 2.183 178.272 176.094 -0.009 0.000 1.055 228 V CA 1.430 63.727 62.300 -0.006 0.000 1.049 228 V CB -0.232 31.433 31.823 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.742 120.640 119.914 -0.026 0.000 2.591 229 V HA -0.175 3.945 4.120 0.000 0.000 0.249 229 V C 2.715 178.882 176.094 0.122 0.000 1.053 229 V CA 2.155 64.443 62.300 -0.020 0.000 1.068 229 V CB -0.895 30.913 31.823 -0.023 0.000 0.689 229 V HN 0.812 nan 8.190 nan 0.000 0.462 230 T N -1.454 113.162 114.554 0.103 0.000 2.821 230 T HA -0.096 4.254 4.350 0.000 0.000 0.267 230 T C 0.977 175.752 174.700 0.125 0.000 1.046 230 T CA 1.496 63.663 62.100 0.112 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.434 nan 8.240 nan 0.000 0.454 231 N N 1.042 119.820 118.700 0.130 0.000 2.827 231 N HA 0.333 5.073 4.740 0.000 0.000 0.240 231 N C -2.808 172.795 175.510 0.155 0.000 1.352 231 N CA -1.686 51.441 53.050 0.128 0.000 0.760 231 N CB 1.500 40.040 38.487 0.088 0.000 1.426 231 N HN -0.161 nan 8.380 nan 0.000 0.561 232 P HA -0.155 nan 4.420 nan 0.000 0.217 232 P C 1.015 178.420 177.300 0.175 0.000 1.148 232 P CA 1.332 64.515 63.100 0.138 0.000 0.828 232 P CB 0.206 31.962 31.700 0.093 0.000 0.783 233 S N -1.000 114.777 115.700 0.127 0.000 2.515 233 S HA 0.049 4.519 4.470 0.000 0.000 0.231 233 S C 1.926 176.564 174.600 0.063 0.000 0.987 233 S CA 0.671 58.928 58.200 0.094 0.000 0.936 233 S CB -1.106 62.132 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.169 123.014 122.820 0.042 0.000 2.216 234 A HA 0.157 4.477 4.320 0.000 0.000 0.214 234 A C 0.814 178.185 177.584 -0.355 0.000 1.160 234 A CA 0.536 52.477 52.037 -0.159 0.000 0.725 234 A CB -0.667 18.190 19.000 -0.238 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.614 118.695 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.716 4.550 0.000 0.000 0.260 235 Y C 1.553 177.466 175.900 0.021 0.000 1.141 235 Y CA 0.028 58.137 58.100 0.014 0.000 1.168 235 Y CB -0.016 38.448 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.182 114.440 114.554 0.112 0.000 3.160 236 T HA -0.071 4.279 4.350 0.000 0.000 0.257 236 T C 0.647 175.389 174.700 0.070 0.000 1.147 236 T CA 0.996 63.149 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.066 0.000 0.949 236 T HN 0.452 nan 8.240 nan 0.000 0.526 237 D N 0.326 120.762 120.400 0.060 0.000 3.008 237 D HA 0.497 5.138 4.640 0.000 0.000 0.312 237 D C 0.735 177.076 176.300 0.069 0.000 1.361 237 D CA -0.366 53.664 54.000 0.051 0.000 0.858 237 D CB 0.232 41.047 40.800 0.025 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.313 123.196 122.820 0.105 0.000 2.901 238 A HA 0.464 4.784 4.320 0.000 0.000 0.212 238 A C 0.599 178.244 177.584 0.101 0.000 2.026 238 A CA 0.380 52.501 52.037 0.139 0.000 0.806 238 A CB -0.293 18.825 19.000 0.196 0.000 1.353 238 A HN 0.457 nan 8.150 nan 0.000 0.496 239 V N 0.940 120.913 119.914 0.099 0.000 4.056 239 V HA -0.146 3.974 4.120 0.000 0.000 0.459 239 V C -0.240 175.870 176.094 0.026 0.000 0.682 239 V CA 0.437 62.778 62.300 0.068 0.000 1.872 239 V CB -2.380 29.492 31.823 0.081 0.000 2.268 239 V HN 0.685 nan 8.190 nan 0.000 0.494 240 S N 3.990 119.699 115.700 0.015 0.000 2.451 240 S HA 0.802 5.272 4.470 0.000 0.000 0.301 240 S C -0.055 174.546 174.600 0.001 0.000 1.116 240 S CA -0.781 57.422 58.200 0.006 0.000 1.093 240 S CB 2.163 65.355 63.200 -0.014 0.000 1.017 240 S HN 0.819 nan 8.310 nan 0.000 0.482 241 V N 1.313 121.242 119.914 0.025 0.000 2.581 241 V HA 0.854 4.975 4.120 0.000 0.000 0.303 241 V C 0.107 176.340 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.095 0.000 0.907 241 V CB 0.550 32.403 31.823 0.050 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.976 121.417 119.300 0.234 0.000 3.303 242 C HA 0.703 5.163 4.460 0.000 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.521 57.533 59.018 0.060 0.000 1.234 242 C CB 1.309 29.081 27.740 0.055 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.193 nan 4.420 nan 0.000 0.271 243 P C 0.860 177.899 177.300 -0.435 0.000 1.244 243 P CA 0.138 62.869 63.100 -0.615 0.000 0.793 243 P CB 0.628 31.902 31.700 -0.711 0.000 0.984 244 N N 0.471 118.897 118.700 -0.456 0.000 2.060 244 N HA -0.189 4.551 4.740 0.000 0.000 0.195 244 N C 1.437 176.513 175.510 -0.723 0.000 1.028 244 N CA 1.666 54.378 53.050 -0.563 0.000 0.861 244 N CB -0.814 37.276 38.487 -0.663 0.000 1.029 244 N HN 0.265 nan 8.380 nan 0.000 0.428 245 L N -0.024 120.725 121.223 -0.790 0.000 2.023 245 L HA -0.090 4.251 4.340 0.000 0.000 0.205 245 L C 1.957 178.632 176.870 -0.325 0.000 1.073 245 L CA 1.437 55.918 54.840 -0.599 0.000 0.745 245 L CB -1.006 40.769 42.059 -0.473 0.000 0.900 245 L HN 0.109 nan 8.230 nan 0.000 0.435 246 Y N 0.370 120.546 120.300 -0.206 0.000 2.151 246 Y HA -0.164 4.387 4.550 0.000 0.000 0.284 246 Y C 2.552 178.359 175.900 -0.156 0.000 1.166 246 Y CA 1.053 59.057 58.100 -0.161 0.000 1.163 246 Y CB -1.814 36.545 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.413 108.351 108.800 -0.060 0.000 2.421 247 G HA2 -0.319 3.642 3.960 0.000 0.000 0.216 247 G HA3 -0.319 3.642 3.960 0.000 0.000 0.216 247 G C 1.446 176.289 174.900 -0.093 0.000 1.171 247 G CA 1.307 46.354 45.100 -0.089 0.000 0.775 247 G HN 0.394 nan 8.290 nan 0.000 0.543 248 D N 0.391 120.716 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.574 4.640 0.000 0.000 0.198 248 D C 2.475 178.759 176.300 -0.026 0.000 0.990 248 D CA 0.653 54.616 54.000 -0.060 0.000 0.839 248 D CB -0.184 40.617 40.800 0.002 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.281 120.276 120.570 -0.021 0.000 2.296 249 I HA -0.143 4.027 4.170 0.000 0.000 0.242 249 I C 2.448 178.546 176.117 -0.031 0.000 1.087 249 I CA 0.291 61.585 61.300 -0.010 0.000 1.393 249 I CB -0.067 37.939 38.000 0.011 0.000 1.093 249 I HN 0.016 nan 8.210 nan 0.000 0.421 250 L N 0.594 121.794 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.129 4.340 0.000 0.000 0.210 250 L C 2.812 179.637 176.870 -0.075 0.000 1.081 250 L CA 1.824 56.623 54.840 -0.068 0.000 0.752 250 L CB -0.649 41.363 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.075 114.587 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.296 4.470 0.000 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.180 59.343 58.200 -0.063 0.000 0.982 251 S CB -0.449 62.711 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.499 121.873 120.400 -0.044 0.000 2.218 252 D HA 0.020 4.660 4.640 0.000 0.000 0.204 252 D C 1.835 178.111 176.300 -0.041 0.000 0.976 252 D CA 0.732 54.711 54.000 -0.034 0.000 0.853 252 D CB -0.267 40.519 40.800 -0.023 0.000 0.939 252 D HN 0.368 nan 8.370 nan 0.000 0.481 253 L N 0.371 121.561 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.171 4.340 0.000 0.000 0.205 253 L C 1.694 178.504 176.870 -0.100 0.000 1.073 253 L CA 1.182 55.976 54.840 -0.077 0.000 0.745 253 L CB -0.182 41.825 42.059 -0.087 0.000 0.900 253 L HN -0.041 nan 8.230 nan 0.000 0.435 254 N N 0.115 118.755 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.532 4.740 0.000 0.000 0.193 254 N C 1.907 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.819 54.809 53.050 -0.100 0.000 0.862 254 N CB -0.499 37.936 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.290 115.383 115.700 -0.045 0.000 2.382 255 S HA -0.045 4.425 4.470 0.000 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.137 59.328 58.200 -0.015 0.000 0.991 255 S CB -0.676 62.519 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.579 110.361 108.800 -0.030 0.000 2.422 256 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 256 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 256 G C 1.329 176.202 174.900 -0.045 0.000 1.146 256 G CA 0.571 45.658 45.100 -0.021 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.275 122.404 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.253 4.340 0.000 0.000 0.206 257 L C 3.345 180.202 176.870 -0.023 0.000 1.074 257 L CA 1.584 56.253 54.840 -0.285 0.000 0.745 257 L CB -0.398 41.431 42.059 -0.384 0.000 0.898 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 S N -0.443 115.264 115.700 0.011 0.000 2.371 258 S HA -0.033 4.438 4.470 0.000 0.000 0.224 258 S C 1.636 176.321 174.600 0.141 0.000 1.029 258 S CA 0.840 59.086 58.200 0.076 0.000 0.978 258 S CB 0.015 63.251 63.200 0.060 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.948 121.962 122.820 0.149 0.000 2.606 259 A HA 0.670 4.990 4.320 0.000 0.000 0.230 259 A C 1.597 179.326 177.584 0.242 0.000 1.279 259 A CA 0.573 52.760 52.037 0.250 0.000 1.010 259 A CB -0.284 18.830 19.000 0.190 0.000 1.271 259 A HN 1.519 nan 8.150 nan 0.000 0.584 260 G N 0.036 108.926 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 260 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 260 G C 0.771 175.729 174.900 0.097 0.000 0.997 260 G CA 1.415 46.592 45.100 0.128 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.942 114.814 115.700 0.094 0.000 3.132 261 S HA 0.771 5.241 4.470 0.000 0.000 0.322 261 S C 0.536 175.163 174.600 0.044 0.000 1.124 261 S CA 0.015 58.249 58.200 0.056 0.000 0.906 261 S CB 1.124 64.351 63.200 0.045 0.000 1.349 261 S HN 1.421 nan 8.310 nan 0.000 0.686 262 L N -2.046 119.198 121.223 0.035 0.000 3.366 262 L HA 0.640 4.980 4.340 0.000 0.000 0.304 262 L C 0.959 177.868 176.870 0.064 0.000 1.292 262 L CA -0.286 54.576 54.840 0.037 0.000 1.012 262 L CB -0.109 41.963 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.587 109.408 108.800 0.035 0.000 2.776 263 G HA2 0.091 4.051 3.960 0.000 0.000 0.209 263 G HA3 0.091 4.051 3.960 0.000 0.000 0.209 263 G C 1.105 176.018 174.900 0.022 0.000 1.145 263 G CA 0.339 45.447 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.437 121.670 121.223 0.016 0.000 2.766 264 L HA 0.189 4.529 4.340 0.000 0.000 0.242 264 L C 0.231 177.123 176.870 0.038 0.000 1.136 264 L CA 0.017 54.861 54.840 0.007 0.000 0.933 264 L CB 0.459 42.504 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.326 116.905 114.554 0.042 0.000 2.771 265 T HA 0.368 4.718 4.350 0.000 0.000 0.291 265 T C -2.504 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.268 60.844 62.100 0.019 0.000 1.045 265 T CB 1.407 70.278 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.481 nan 4.420 nan 0.000 0.296 266 P C -0.953 176.331 177.300 -0.025 0.000 1.301 266 P CA -0.750 62.345 63.100 -0.009 0.000 0.862 266 P CB 1.310 33.031 31.700 0.034 0.000 1.046 267 S N 1.261 116.929 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.373 4.470 0.000 0.000 0.294 267 S C -1.163 173.375 174.600 -0.104 0.000 1.094 267 S CA -0.905 57.242 58.200 -0.088 0.000 0.931 267 S CB 1.619 64.742 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.143 124.848 122.820 -0.191 0.000 2.343 268 A HA 0.692 5.012 4.320 0.000 0.000 0.308 268 A C -0.856 176.404 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.908 52.037 -0.415 0.000 0.751 268 A CB 0.864 19.721 19.000 -0.238 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.386 120.673 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.045 4.740 0.000 0.000 0.234 269 N C -1.198 173.891 175.510 -0.702 0.000 1.001 269 N CA -0.182 52.520 53.050 -0.580 0.000 0.926 269 N CB 1.161 39.401 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.460 121.557 120.570 -0.788 0.000 2.416 270 I HA 0.247 4.417 4.170 0.000 0.000 0.288 270 I C 1.249 176.788 176.117 -0.964 0.000 1.051 270 I CA -0.131 60.653 61.300 -0.861 0.000 1.375 270 I CB 0.957 38.344 38.000 -1.021 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.968 112.404 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.199 3.960 0.000 0.000 0.310 271 G HA3 0.239 4.199 3.960 0.000 0.000 0.310 271 G C 0.811 175.638 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.634 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.075 119.140 119.070 0.243 0.000 2.290 272 H HA -0.119 4.437 4.556 0.000 0.000 0.298 272 H C 2.210 177.667 175.328 0.215 0.000 1.087 272 H CA 2.160 58.398 56.048 0.316 0.000 1.291 272 H CB 0.346 30.279 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.715 119.866 120.400 0.303 0.000 2.435 273 K HA 0.195 4.515 4.320 0.000 0.000 0.199 273 K C 0.467 177.193 176.600 0.209 0.000 1.153 273 K CA 0.049 56.478 56.287 0.237 0.000 0.974 273 K CB 0.769 33.386 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.908 121.569 120.570 0.152 0.000 3.062 274 I HA 0.312 4.482 4.170 0.000 0.000 0.318 274 I C -0.395 175.706 176.117 -0.026 0.000 1.026 274 I CA -0.618 60.724 61.300 0.070 0.000 1.096 274 I CB 1.993 39.991 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.861 117.485 115.700 -0.126 0.000 2.570 275 S HA 0.593 5.063 4.470 0.000 0.000 0.286 275 S C -1.094 173.258 174.600 -0.415 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.364 0.000 0.921 275 S CB 0.954 63.850 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.961 123.178 120.570 -0.588 0.000 2.474 276 I HA 0.557 4.727 4.170 0.000 0.000 0.294 276 I C -1.344 174.365 176.117 -0.679 0.000 1.005 276 I CA -0.671 60.361 61.300 -0.447 0.000 1.113 276 I CB 1.525 39.339 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.051 123.861 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.941 4.527 0.000 0.000 0.341 277 F C 0.189 175.854 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.452 40.346 39.000 -0.178 0.000 1.171 277 F HN 0.453 nan 8.300 nan 0.000 0.436 278 E N 1.712 121.856 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.228 4.350 0.000 0.000 0.269 278 E C -1.492 175.011 176.600 -0.161 0.000 0.924 278 E CA -1.558 54.750 56.400 -0.153 0.000 0.784 278 E CB 2.135 31.728 29.700 -0.179 0.000 1.292 278 E HN 0.520 nan 8.360 nan 0.000 0.447 279 A N 0.792 123.471 122.820 -0.236 0.000 2.316 279 A HA 0.424 4.744 4.320 0.000 0.000 0.284 279 A C 0.768 178.108 177.584 -0.406 0.000 1.115 279 A CA -0.440 51.391 52.037 -0.344 0.000 0.812 279 A CB 0.820 19.496 19.000 -0.540 0.000 1.064 279 A HN 0.778 nan 8.150 nan 0.000 0.489 280 V N -0.278 119.437 119.914 -0.332 0.000 3.647 280 V HA 0.149 4.269 4.120 0.000 0.000 0.279 280 V C 0.729 176.721 176.094 -0.170 0.000 1.314 280 V CA 0.780 62.952 62.300 -0.213 0.000 1.125 280 V CB -2.341 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.360 119.402 119.070 -0.046 0.000 2.581 281 H HA 0.745 5.301 4.556 0.000 0.000 0.369 281 H C 0.853 176.156 175.328 -0.042 0.000 1.351 281 H CA -0.095 55.927 56.048 -0.043 0.000 1.434 281 H CB -0.028 29.705 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.960 107.956 108.800 0.194 0.000 2.509 282 G HA2 0.249 4.209 3.960 0.000 0.000 0.269 282 G HA3 0.249 4.209 3.960 0.000 0.000 0.269 282 G C 0.300 175.283 174.900 0.137 0.000 1.416 282 G CA -0.346 44.816 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.159 115.577 115.700 0.060 0.000 2.558 283 S HA 0.308 4.778 4.470 0.000 0.000 0.217 283 S C 1.517 176.129 174.600 0.020 0.000 0.975 283 S CA 0.674 58.901 58.200 0.044 0.000 0.912 283 S CB 0.067 63.279 63.200 0.021 0.000 0.776 283 S HN 1.804 nan 8.310 nan 0.000 0.526 284 A N 2.616 125.440 122.820 0.007 0.000 2.208 284 A HA -0.146 4.175 4.320 0.000 0.000 0.277 284 A C -0.496 177.076 177.584 -0.020 0.000 1.377 284 A CA 0.728 52.752 52.037 -0.023 0.000 0.758 284 A CB -1.362 17.601 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.853 178.145 177.300 -0.013 0.000 1.148 285 P CA 1.535 64.629 63.100 -0.009 0.000 0.803 285 P CB -0.045 31.652 31.700 -0.005 0.000 0.782 286 D N -0.943 119.447 120.400 -0.017 0.000 2.347 286 D HA -0.029 4.611 4.640 0.000 0.000 0.213 286 D C 1.509 177.796 176.300 -0.022 0.000 0.985 286 D CA 0.200 54.190 54.000 -0.017 0.000 0.879 286 D CB -0.402 40.388 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.726 121.278 120.570 -0.029 0.000 4.082 287 I HA 0.231 4.401 4.170 0.000 0.000 0.337 287 I C 0.288 176.385 176.117 -0.033 0.000 1.352 287 I CA -0.513 60.765 61.300 -0.036 0.000 1.097 287 I CB 0.298 38.267 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.041 122.764 122.820 -0.026 0.000 2.454 288 A HA 0.530 4.850 4.320 0.000 0.000 0.260 288 A C 1.496 179.070 177.584 -0.017 0.000 1.106 288 A CA 0.565 52.589 52.037 -0.021 0.000 0.780 288 A CB -0.451 18.540 19.000 -0.014 0.000 1.044 288 A HN 0.792 nan 8.150 nan 0.000 0.498 289 G N 1.765 110.555 108.800 -0.017 0.000 2.317 289 G HA2 -0.314 3.646 3.960 0.000 0.000 0.227 289 G HA3 -0.314 3.646 3.960 0.000 0.000 0.227 289 G C 0.836 175.728 174.900 -0.014 0.000 1.042 289 G CA 0.662 45.753 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.203 119.993 119.800 -0.017 0.000 2.482 290 Q HA 0.315 4.655 4.340 0.000 0.000 0.209 290 Q C 0.944 176.934 176.000 -0.016 0.000 0.961 290 Q CA 0.608 56.402 55.803 -0.015 0.000 0.945 290 Q CB 0.188 28.915 28.738 -0.017 0.000 1.012 290 Q HN 0.528 nan 8.270 nan 0.000 0.515 291 D N -0.300 120.088 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.476 4.640 0.000 0.000 0.228 291 D C -0.113 176.171 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.845 54.000 -0.018 0.000 0.758 291 D CB -0.714 40.083 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.865 119.508 120.400 -0.044 0.000 2.373 292 K HA 0.451 4.772 4.320 0.000 0.000 0.200 292 K C 1.112 177.651 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.785 33.252 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.312 125.070 122.820 -0.103 0.000 2.504 293 A HA -0.006 4.314 4.320 0.000 0.000 0.242 293 A C 0.090 177.556 177.584 -0.197 0.000 1.100 293 A CA 0.279 52.227 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.938 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.094 118.642 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.055 4.740 0.000 0.000 0.256 294 N C -2.041 173.331 175.510 -0.230 0.000 1.045 294 N CA -2.126 50.732 53.050 -0.321 0.000 0.863 294 N CB 1.399 39.665 38.487 -0.369 0.000 1.182 294 N HN 0.195 nan 8.380 nan 0.000 0.523 295 P HA -0.134 nan 4.420 nan 0.000 0.220 295 P C 0.931 178.249 177.300 0.030 0.000 1.144 295 P CA 1.083 64.179 63.100 -0.006 0.000 0.800 295 P CB 0.223 31.974 31.700 0.084 0.000 0.772 296 T N 0.355 114.881 114.554 -0.047 0.000 2.653 296 T HA -0.231 4.119 4.350 0.000 0.000 0.268 296 T C 2.009 176.744 174.700 0.059 0.000 1.035 296 T CA 2.065 64.187 62.100 0.036 0.000 1.154 296 T CB -0.873 67.968 68.868 -0.045 0.000 0.862 296 T HN 0.171 nan 8.240 nan 0.000 0.441 297 A N 1.469 124.323 122.820 0.057 0.000 1.841 297 A HA -0.077 4.243 4.320 0.000 0.000 0.216 297 A C 2.281 179.901 177.584 0.061 0.000 1.199 297 A CA 1.752 53.847 52.037 0.098 0.000 0.621 297 A CB -1.073 18.085 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.021 120.245 121.223 0.073 0.000 2.042 298 L HA -0.125 4.215 4.340 0.000 0.000 0.210 298 L C 2.209 179.088 176.870 0.015 0.000 1.076 298 L CA 1.681 56.522 54.840 0.000 0.000 0.749 298 L CB -0.764 41.293 42.059 -0.003 0.000 0.893 298 L HN 0.301 nan 8.230 nan 0.000 0.432 299 L N -0.774 120.489 121.223 0.067 0.000 2.042 299 L HA -0.223 4.117 4.340 0.000 0.000 0.210 299 L C 2.425 179.366 176.870 0.118 0.000 1.076 299 L CA 1.828 56.736 54.840 0.113 0.000 0.749 299 L CB -0.872 41.285 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.793 119.487 121.223 0.095 0.000 2.141 300 L HA -0.151 4.189 4.340 0.000 0.000 0.209 300 L C 2.338 179.253 176.870 0.075 0.000 1.094 300 L CA 0.882 55.776 54.840 0.089 0.000 0.763 300 L CB -0.494 41.613 42.059 0.080 0.000 0.908 300 L HN 0.172 nan 8.230 nan 0.000 0.437 301 S N -0.574 115.158 115.700 0.054 0.000 2.402 301 S HA -0.138 4.332 4.470 0.000 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.322 59.557 58.200 0.059 0.000 0.974 301 S CB -0.117 63.103 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.665 117.374 115.700 0.016 0.000 2.356 302 S HA -0.085 4.386 4.470 0.000 0.000 0.223 302 S C 2.077 176.741 174.600 0.106 0.000 1.032 302 S CA 1.232 59.473 58.200 0.069 0.000 1.005 302 S CB -0.619 62.707 63.200 0.210 0.000 0.867 302 S HN 0.359 nan 8.310 nan 0.000 0.449 303 V N 2.775 122.757 119.914 0.114 0.000 2.233 303 V HA -0.270 3.850 4.120 0.000 0.000 0.247 303 V C 2.389 178.480 176.094 -0.005 0.000 1.050 303 V CA 2.033 64.375 62.300 0.069 0.000 1.010 303 V CB -0.854 31.016 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.109 118.494 119.600 0.005 0.000 2.116 304 M HA -0.350 4.130 4.480 0.000 0.000 0.255 304 M C 2.309 178.441 176.300 -0.279 0.000 1.075 304 M CA 2.564 57.874 55.300 0.016 0.000 1.087 304 M CB -0.529 32.176 32.600 0.176 0.000 1.340 304 M HN 0.417 nan 8.290 nan 0.000 0.402 305 M N 0.260 119.429 119.600 -0.718 0.000 2.077 305 M HA -0.218 4.263 4.480 0.000 0.000 0.261 305 M C 1.943 177.963 176.300 -0.467 0.000 1.070 305 M CA 1.633 56.195 55.300 -1.230 0.000 1.125 305 M CB -0.077 31.903 32.600 -1.033 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.632 122.725 121.223 -0.216 0.000 1.976 306 L HA -0.335 4.005 4.340 0.000 0.000 0.223 306 L C 2.243 179.047 176.870 -0.109 0.000 1.081 306 L CA 2.026 56.791 54.840 -0.126 0.000 0.784 306 L CB -1.883 40.144 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.389 117.279 118.700 -0.054 0.000 2.061 307 N HA -0.279 4.462 4.740 0.000 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.650 54.697 53.050 -0.005 0.000 0.856 307 N CB -0.563 37.940 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.554 119.596 119.070 -0.046 0.000 2.457 308 H HA -0.006 4.550 4.556 0.000 0.000 0.297 308 H C 1.759 177.077 175.328 -0.016 0.000 1.092 308 H CA 1.074 57.149 56.048 0.045 0.000 1.309 308 H CB 0.154 30.021 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.223 118.241 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.538 4.480 0.000 0.000 0.262 309 M C 1.680 177.939 176.300 -0.067 0.000 1.111 309 M CA 1.018 56.137 55.300 -0.301 0.000 1.127 309 M CB 0.883 33.169 32.600 -0.524 0.000 1.376 309 M HN 0.523 nan 8.290 nan 0.000 0.465 310 G N 0.272 109.030 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.778 3.960 0.000 0.000 0.201 310 G HA3 -0.183 3.778 3.960 0.000 0.000 0.201 310 G C 0.317 175.211 174.900 -0.011 0.000 0.997 310 G CA -0.509 44.580 45.100 -0.019 0.000 0.652 310 G HN 0.341 nan 8.290 nan 0.000 0.500 311 L N 2.903 124.101 121.223 -0.043 0.000 2.912 311 L HA 0.155 4.495 4.340 0.000 0.000 0.246 311 L C 2.267 179.163 176.870 0.043 0.000 1.371 311 L CA 0.385 55.233 54.840 0.013 0.000 1.196 311 L CB -1.037 40.986 42.059 -0.061 0.000 1.596 311 L HN 0.204 nan 8.230 nan 0.000 0.429 312 T N -0.194 114.373 114.554 0.021 0.000 2.564 312 T HA -0.276 4.074 4.350 0.000 0.000 0.264 312 T C 1.744 176.447 174.700 0.004 0.000 1.100 312 T CA 2.192 64.297 62.100 0.007 0.000 1.171 312 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.843 119.540 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.582 4.740 0.000 0.000 0.193 313 N C 1.743 177.176 175.510 -0.128 0.000 1.021 313 N CA 1.782 54.785 53.050 -0.078 0.000 0.862 313 N CB -0.681 37.732 38.487 -0.124 0.000 1.018 313 N HN 0.601 nan 8.380 nan 0.000 0.429 314 H N 0.702 119.724 119.070 -0.079 0.000 2.357 314 H HA 0.134 4.690 4.556 0.000 0.000 0.301 314 H C 2.146 177.403 175.328 -0.119 0.000 1.082 314 H CA 1.538 57.512 56.048 -0.122 0.000 1.342 314 H CB -0.222 29.431 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.050 123.889 122.820 0.031 0.000 1.851 315 A HA -0.226 4.094 4.320 0.000 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.087 54.129 52.037 0.007 0.000 0.622 315 A CB -0.560 18.443 19.000 0.005 0.000 0.831 315 A HN 0.360 nan 8.150 nan 0.000 0.444 316 D N -0.773 119.624 120.400 -0.005 0.000 2.158 316 D HA -0.207 4.433 4.640 0.000 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.563 55.558 54.000 -0.009 0.000 0.846 316 D CB -0.478 40.311 40.800 -0.019 0.000 0.941 316 D HN 0.735 nan 8.370 nan 0.000 0.456 317 Q N 0.283 120.060 119.800 -0.038 0.000 2.020 317 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 317 Q C 2.212 178.199 176.000 -0.021 0.000 0.982 317 Q CA 1.191 56.965 55.803 -0.048 0.000 0.838 317 Q CB -0.122 28.559 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.335 120.899 120.570 -0.009 0.000 2.676 318 I HA -0.193 3.977 4.170 0.000 0.000 0.259 318 I C 2.533 178.676 176.117 0.045 0.000 1.194 318 I CA 0.776 62.088 61.300 0.021 0.000 1.473 318 I CB -0.250 37.769 38.000 0.030 0.000 1.096 318 I HN 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.228 121.050 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.224 4.340 0.000 0.000 0.195 319 Q C 1.950 177.972 176.000 0.037 0.000 0.974 319 Q CA 0.838 56.670 55.803 0.049 0.000 0.846 319 Q CB 0.011 28.780 28.738 0.052 0.000 0.943 319 Q HN 0.285 nan 8.270 nan 0.000 0.516 320 N N 0.519 119.233 118.700 0.023 0.000 2.036 320 N HA -0.143 4.597 4.740 0.000 0.000 0.195 320 N C 0.588 176.106 175.510 0.013 0.000 1.037 320 N CA 1.675 54.736 53.050 0.017 0.000 0.855 320 N CB -0.177 38.314 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.655 122.167 122.820 0.003 0.000 2.710 321 A HA 0.588 4.908 4.320 0.000 0.000 0.253 321 A C 0.577 178.161 177.584 -0.000 0.000 1.658 321 A CA 0.086 52.121 52.037 -0.003 0.000 0.851 321 A CB -0.381 18.610 19.000 -0.014 0.000 1.658 321 A HN 0.660 nan 8.150 nan 0.000 0.585 322 V N -2.948 116.956 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.716 4.120 0.000 0.000 0.287 322 V C 1.632 177.714 176.094 -0.020 0.000 2.464 322 V CA 1.797 64.078 62.300 -0.031 0.000 2.170 322 V CB -2.481 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.022 nan 8.190 nan 0.000 0.488 323 L N -2.951 118.252 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.957 4.340 0.000 0.000 0.237 323 L C 2.243 179.164 176.870 0.086 0.000 1.138 323 L CA 2.954 57.814 54.840 0.033 0.000 0.841 323 L CB -2.036 40.126 42.059 0.171 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.485 114.265 115.700 0.084 0.000 2.387 324 S HA -0.235 4.235 4.470 0.000 0.000 0.230 324 S C 1.935 176.575 174.600 0.066 0.000 1.035 324 S CA 2.129 60.380 58.200 0.084 0.000 1.014 324 S CB -0.381 62.860 63.200 0.069 0.000 0.836 324 S HN 0.706 nan 8.310 nan 0.000 0.466 325 T N 0.693 115.268 114.554 0.035 0.000 3.009 325 T HA 0.119 4.469 4.350 0.000 0.000 0.258 325 T C 1.660 176.364 174.700 0.006 0.000 1.063 325 T CA 0.846 62.958 62.100 0.021 0.000 1.139 325 T CB -0.204 68.667 68.868 0.006 0.000 0.890 325 T HN 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.913 121.462 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.478 4.170 0.000 0.000 0.263 326 I C 1.797 177.907 176.117 -0.011 0.000 1.230 326 I CA 0.986 62.231 61.300 -0.091 0.000 1.480 326 I CB -0.348 37.490 38.000 -0.270 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.413 123.289 122.820 0.093 0.000 2.281 327 A HA 0.341 4.662 4.320 0.000 0.000 0.231 327 A C 0.684 178.348 177.584 0.133 0.000 1.317 327 A CA 0.132 52.288 52.037 0.198 0.000 0.959 327 A CB -0.967 18.169 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.093 115.845 115.700 0.087 0.000 2.733 328 S HA 0.629 5.099 4.470 0.000 0.000 0.307 328 S C -0.092 174.541 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.156 64.389 63.200 0.055 0.000 1.003 328 S HN 1.569 nan 8.310 nan 0.000 0.477 329 G N 4.722 113.560 108.800 0.063 0.000 3.306 329 G HA2 0.021 3.981 3.960 0.000 0.000 0.672 329 G HA3 0.021 3.981 3.960 0.000 0.000 0.672 329 G C -2.862 172.078 174.900 0.068 0.000 1.212 329 G CA -1.010 44.122 45.100 0.053 0.000 1.150 329 G HN 0.401 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.823 179.161 177.300 0.064 0.000 1.151 330 P CA 1.347 64.490 63.100 0.070 0.000 0.770 330 P CB 0.311 32.047 31.700 0.060 0.000 0.786 331 E N -0.635 119.598 120.200 0.054 0.000 2.106 331 E HA -0.123 4.227 4.350 0.000 0.000 0.192 331 E C 0.754 177.394 176.600 0.067 0.000 0.984 331 E CA 0.951 57.380 56.400 0.049 0.000 0.806 331 E CB -0.778 28.943 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.069 119.817 118.700 0.080 0.000 2.295 332 N HA 0.069 4.809 4.740 0.000 0.000 0.273 332 N C 0.376 176.005 175.510 0.198 0.000 1.318 332 N CA -0.065 53.065 53.050 0.134 0.000 0.935 332 N CB -0.030 38.509 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.613 119.087 120.500 0.333 0.000 3.672 333 R HA -0.136 4.204 4.340 0.000 0.000 0.560 333 R C -0.613 175.724 176.300 0.063 0.000 0.241 333 R CA 0.749 56.972 56.100 0.206 0.000 1.736 333 R CB -1.942 28.422 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.119 113.369 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.821 4.350 0.000 0.000 0.285 334 T C 1.425 176.067 174.700 -0.096 0.000 1.052 334 T CA -0.282 61.735 62.100 -0.139 0.000 1.009 334 T CB 1.687 70.387 68.868 -0.280 0.000 1.241 334 T HN 0.664 nan 8.240 nan 0.000 0.542 335 G N 1.023 109.772 108.800 -0.084 0.000 2.450 335 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 335 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 335 G C 1.126 175.989 174.900 -0.062 0.000 1.130 335 G CA 1.125 46.193 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.375 120.705 120.400 -0.116 0.000 2.350 336 D HA -0.068 4.572 4.640 0.000 0.000 0.216 336 D C 1.637 177.841 176.300 -0.160 0.000 0.968 336 D CA 0.439 54.360 54.000 -0.132 0.000 0.894 336 D CB -0.184 40.502 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.532 120.594 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.795 4.340 0.000 0.000 0.279 337 L C 1.095 178.037 176.870 0.120 0.000 1.287 337 L CA -0.010 54.745 54.840 -0.142 0.000 1.024 337 L CB 0.506 42.351 42.059 -0.356 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.532 122.347 122.820 0.098 0.000 4.109 338 A HA -0.204 4.116 4.320 0.000 0.000 0.250 338 A C 1.284 178.902 177.584 0.057 0.000 0.772 338 A CA 0.899 52.990 52.037 0.091 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.308 107.522 108.800 0.049 0.000 2.794 339 G HA2 0.378 4.338 3.960 0.000 0.000 0.249 339 G HA3 0.378 4.338 3.960 0.000 0.000 0.249 339 G C 0.989 175.907 174.900 0.030 0.000 1.236 339 G CA 1.311 46.439 45.100 0.046 0.000 0.880 339 G HN 1.728 nan 8.290 nan 0.000 0.586 340 T N -3.052 111.526 114.554 0.040 0.000 2.975 340 T HA 0.568 4.918 4.350 0.000 0.000 0.257 340 T C 1.053 175.774 174.700 0.035 0.000 1.003 340 T CA 0.670 62.788 62.100 0.030 0.000 0.932 340 T CB 0.201 69.088 68.868 0.031 0.000 1.087 340 T HN 0.935 nan 8.240 nan 0.000 0.512 341 A N 1.838 124.692 122.820 0.057 0.000 2.366 341 A HA 0.594 4.914 4.320 0.000 0.000 0.249 341 A C 0.673 178.290 177.584 0.056 0.000 1.084 341 A CA -0.111 51.973 52.037 0.079 0.000 0.794 341 A CB 0.240 19.330 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.652 113.939 114.554 0.062 0.000 2.881 342 T HA 0.315 4.665 4.350 0.000 0.000 0.278 342 T C 1.458 176.199 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.672 69.559 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.589 114.554 0.029 0.000 2.720 343 T HA -0.096 4.255 4.350 0.000 0.000 0.268 343 T C 2.236 177.000 174.700 0.106 0.000 1.037 343 T CA 1.972 64.101 62.100 0.048 0.000 1.144 343 T CB -0.523 68.349 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.628 117.370 115.700 0.070 0.000 2.354 344 S HA -0.150 4.320 4.470 0.000 0.000 0.219 344 S C 2.518 177.167 174.600 0.081 0.000 1.035 344 S CA 1.720 59.958 58.200 0.064 0.000 1.037 344 S CB -0.545 62.679 63.200 0.039 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.854 116.605 115.700 0.085 0.000 2.423 345 S HA -0.033 4.437 4.470 0.000 0.000 0.231 345 S C 1.639 176.299 174.600 0.101 0.000 1.014 345 S CA 0.682 58.928 58.200 0.076 0.000 0.965 345 S CB -0.672 62.568 63.200 0.067 0.000 0.785 345 S HN 0.431 nan 8.310 nan 0.000 0.495 346 F N 3.690 123.644 119.950 0.006 0.000 2.146 346 F HA -0.083 4.444 4.527 0.000 0.000 0.298 346 F C 2.523 178.334 175.800 0.018 0.000 1.096 346 F CA 1.851 59.856 58.000 0.008 0.000 1.275 346 F CB -0.834 38.166 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.397 114.242 114.554 0.142 0.000 2.777 347 T HA -0.195 4.155 4.350 0.000 0.000 0.266 347 T C 1.687 176.384 174.700 -0.006 0.000 1.040 347 T CA 1.447 63.590 62.100 0.070 0.000 1.141 347 T CB -0.665 68.269 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.428 122.627 120.200 -0.000 0.000 2.072 348 E HA 0.056 4.407 4.350 0.000 0.000 0.190 348 E C 2.575 179.143 176.600 -0.053 0.000 0.982 348 E CA 0.921 57.313 56.400 -0.013 0.000 0.803 348 E CB -0.513 29.189 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.710 124.480 122.820 -0.083 0.000 2.024 349 A HA -0.102 4.219 4.320 0.000 0.000 0.220 349 A C 2.479 179.947 177.584 -0.193 0.000 1.164 349 A CA 1.206 53.168 52.037 -0.124 0.000 0.643 349 A CB -0.652 18.268 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.162 119.919 119.914 -0.262 0.000 2.255 350 V HA -0.196 3.924 4.120 0.000 0.000 0.243 350 V C 2.364 178.392 176.094 -0.110 0.000 1.038 350 V CA 1.776 63.924 62.300 -0.253 0.000 1.008 350 V CB -0.485 31.162 31.823 -0.294 0.000 0.645 350 V HN 0.588 nan 8.190 nan 0.000 0.449 351 I N 0.004 120.537 120.570 -0.061 0.000 2.399 351 I HA -0.270 3.900 4.170 0.000 0.000 0.254 351 I C 2.531 178.633 176.117 -0.025 0.000 1.146 351 I CA 1.289 62.578 61.300 -0.019 0.000 1.412 351 I CB -0.565 37.439 38.000 0.007 0.000 1.076 351 I HN 0.365 nan 8.210 nan 0.000 0.432 352 K N 1.450 121.827 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.153 4.320 0.000 0.000 0.210 352 K C 1.735 178.316 176.600 -0.032 0.000 1.049 352 K CA 1.294 57.562 56.287 -0.032 0.000 0.929 352 K CB -0.519 31.959 32.500 -0.037 0.000 0.714 352 K HN 0.470 nan 8.250 nan 0.000 0.440 353 R N 1.461 121.935 120.500 -0.043 0.000 2.335 353 R HA 0.124 4.464 4.340 0.000 0.000 0.223 353 R C 1.036 177.318 176.300 -0.031 0.000 0.940 353 R CA -0.170 55.908 56.100 -0.036 0.000 1.086 353 R CB -0.820 29.455 30.300 -0.042 0.000 1.073 353 R HN 0.052 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.340 4.340 0.000 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502