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 1gk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTLKPGTL TLAQLRAIHA APVRLQLDAS AAPAIDASVA CVEQIIAEDR DATA SEQUENCE TAYGINTGFG LLASTRIASH DLENLQRSLV LSHAAGIGAP LDDDLVRLIM DATA SEQUENCE VLKINSLSRG FSGIRRKVID ALIALVNAEV YPHIPLKGSV GASGDLAPLA DATA SEQUENCE HMSLVLLGEG KARYKGQWLS ATEALAVAGL EPLTLAAKEG LALLNGTQAS DATA SEQUENCE TAYALRGLFY AEDLYAAAIA CGGLSVEAVL GSRSPFDARI HEARGQRGQI DATA SEQUENCE DTAACFRDLL GDSSEVSLSH KNADKVQDPY SLRCQPQVMG ACLTQLRQAA DATA SEQUENCE EVLGIEANAV SDNPLVFAAE GDVISGGNGH AEPVAMAADN LALAIAEIGS DATA SEQUENCE LSERRISLMM DKHMSQLPPF LVENGGVNSG FMIAQVTAAA LASENKALSH DATA SEQUENCE PHSVDSLPTS ANQEDHVSMA PAAGKRLWEM AENTRGVLAI EWLGACQGLD DATA SEQUENCE LRKGLKTSAK LEKARQALRS EVAHYDRDRF FAPDIEKAVE LLAKGSLTGL DATA SEQUENCE LPAGVLPSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 E N 2.225 122.430 120.200 0.009 0.000 2.105 2 E HA 0.338 4.684 4.350 -0.007 0.000 0.285 2 E C -0.877 175.730 176.600 0.011 0.000 1.055 2 E CA -0.503 55.903 56.400 0.011 0.000 0.843 2 E CB 0.891 30.596 29.700 0.009 0.000 1.067 2 E HN 0.246 nan 8.360 nan 0.000 0.398 3 L N 4.241 125.473 121.223 0.015 0.000 2.276 3 L HA 0.261 4.597 4.340 -0.007 0.000 0.286 3 L C -0.322 176.557 176.870 0.016 0.000 1.061 3 L CA 0.042 54.892 54.840 0.016 0.000 0.807 3 L CB 1.423 43.494 42.059 0.021 0.000 1.177 3 L HN 0.196 nan 8.230 nan 0.000 0.429 4 T N 6.672 121.234 114.554 0.015 0.000 2.781 4 T HA 0.341 4.687 4.350 -0.007 0.000 0.305 4 T C -0.454 174.257 174.700 0.017 0.000 1.001 4 T CA -0.214 61.894 62.100 0.014 0.000 0.950 4 T CB 0.319 69.194 68.868 0.011 0.000 0.955 4 T HN 0.471 nan 8.240 nan 0.000 0.471 5 L N 4.763 125.998 121.223 0.020 0.000 2.315 5 L HA 0.379 4.715 4.340 -0.007 0.000 0.283 5 L C 0.011 176.895 176.870 0.023 0.000 1.089 5 L CA 0.018 54.873 54.840 0.024 0.000 0.833 5 L CB 0.070 42.146 42.059 0.028 0.000 1.170 5 L HN 0.388 nan 8.230 nan 0.000 0.442 6 K N 7.432 127.847 120.400 0.025 0.000 2.263 6 K HA 0.367 4.683 4.320 -0.007 0.000 0.282 6 K C -2.316 174.305 176.600 0.035 0.000 1.089 6 K CA -1.663 54.641 56.287 0.027 0.000 0.907 6 K CB 0.578 33.093 32.500 0.025 0.000 1.148 6 K HN 0.433 nan 8.250 nan 0.000 0.470 7 P HA -0.060 nan 4.420 nan 0.000 0.265 7 P C 0.647 177.984 177.300 0.060 0.000 1.193 7 P CA 0.703 63.833 63.100 0.050 0.000 0.765 7 P CB 0.705 32.438 31.700 0.054 0.000 0.823 8 G N 2.163 110.999 108.800 0.059 0.000 2.157 8 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.248 8 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.248 8 G C 0.559 175.487 174.900 0.047 0.000 0.979 8 G CA 0.506 45.641 45.100 0.059 0.000 0.650 8 G HN 0.716 nan 8.290 nan 0.000 0.529 9 T N -1.445 113.134 114.554 0.042 0.000 3.145 9 T HA 0.602 4.947 4.350 -0.007 0.000 0.281 9 T C 0.902 175.622 174.700 0.033 0.000 1.003 9 T CA -0.263 61.858 62.100 0.035 0.000 0.901 9 T CB 0.225 69.112 68.868 0.032 0.000 1.112 9 T HN 0.408 nan 8.240 nan 0.000 0.535 10 L N 3.728 124.973 121.223 0.037 0.000 2.490 10 L HA 0.288 4.624 4.340 -0.007 0.000 0.274 10 L C 1.238 178.131 176.870 0.039 0.000 1.201 10 L CA -0.191 54.673 54.840 0.040 0.000 0.869 10 L CB 0.498 42.585 42.059 0.048 0.000 1.123 10 L HN 0.426 nan 8.230 nan 0.000 0.484 11 T N -0.103 114.473 114.554 0.036 0.000 2.902 11 T HA 0.332 4.678 4.350 -0.007 0.000 0.280 11 T C 1.251 175.984 174.700 0.054 0.000 0.992 11 T CA -0.887 61.235 62.100 0.036 0.000 1.015 11 T CB 1.174 70.057 68.868 0.024 0.000 1.044 11 T HN 0.459 nan 8.240 nan 0.000 0.520 12 L N 0.889 122.150 121.223 0.062 0.000 2.083 12 L HA -0.024 4.311 4.340 -0.007 0.000 0.209 12 L C 3.111 180.025 176.870 0.073 0.000 1.083 12 L CA 1.567 56.474 54.840 0.112 0.000 0.752 12 L CB -0.885 41.241 42.059 0.112 0.000 0.899 12 L HN 0.958 nan 8.230 nan 0.000 0.433 13 A N -0.627 122.204 122.820 0.018 0.000 1.930 13 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 13 A C 2.214 179.770 177.584 -0.046 0.000 1.175 13 A CA 1.353 53.369 52.037 -0.034 0.000 0.627 13 A CB -0.354 18.631 19.000 -0.025 0.000 0.815 13 A HN 0.465 nan 8.150 nan 0.000 0.443 14 Q N -0.435 119.361 119.800 -0.006 0.000 2.079 14 Q HA -0.062 4.274 4.340 -0.007 0.000 0.200 14 Q C 2.045 178.052 176.000 0.011 0.000 0.974 14 Q CA 1.333 57.136 55.803 0.001 0.000 0.840 14 Q CB -0.317 28.433 28.738 0.019 0.000 0.898 14 Q HN 0.672 nan 8.270 nan 0.000 0.430 15 L N 0.278 121.536 121.223 0.058 0.000 2.046 15 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 15 L C 2.671 179.563 176.870 0.036 0.000 1.077 15 L CA 1.247 56.173 54.840 0.143 0.000 0.747 15 L CB -0.431 41.790 42.059 0.270 0.000 0.896 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 R N 0.505 120.819 120.500 -0.310 0.000 2.083 16 R HA -0.212 4.123 4.340 -0.007 0.000 0.237 16 R C 2.339 178.427 176.300 -0.353 0.000 1.137 16 R CA 1.655 57.215 56.100 -0.899 0.000 0.951 16 R CB -0.321 29.475 30.300 -0.840 0.000 0.851 16 R HN 0.326 nan 8.270 nan 0.000 0.434 17 A N 0.939 123.652 122.820 -0.180 0.000 1.908 17 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 17 A C 2.187 179.746 177.584 -0.042 0.000 1.181 17 A CA 1.596 53.579 52.037 -0.091 0.000 0.627 17 A CB -0.513 18.453 19.000 -0.056 0.000 0.818 17 A HN 0.417 nan 8.150 nan 0.000 0.445 18 I N -1.369 119.200 120.570 -0.002 0.000 2.315 18 I HA -0.239 3.926 4.170 -0.007 0.000 0.248 18 I C 2.541 178.690 176.117 0.052 0.000 1.117 18 I CA 1.496 62.818 61.300 0.037 0.000 1.404 18 I CB -0.377 37.665 38.000 0.069 0.000 1.071 18 I HN 0.550 nan 8.210 nan 0.000 0.419 19 H N 1.160 120.213 119.070 -0.027 0.000 2.389 19 H HA -0.073 4.479 4.556 -0.007 0.000 0.299 19 H C 2.140 177.427 175.328 -0.068 0.000 1.081 19 H CA 1.584 57.623 56.048 -0.015 0.000 1.345 19 H CB 0.356 30.182 29.762 0.107 0.000 1.393 19 H HN 0.332 nan 8.280 nan 0.000 0.520 20 A N 0.690 123.464 122.820 -0.077 0.000 1.970 20 A HA 0.400 4.715 4.320 -0.007 0.000 0.216 20 A C 1.121 178.636 177.584 -0.115 0.000 1.170 20 A CA 0.914 52.883 52.037 -0.113 0.000 0.645 20 A CB -0.153 18.804 19.000 -0.071 0.000 0.816 20 A HN 0.541 nan 8.150 nan 0.000 0.447 21 A N -1.747 121.023 122.820 -0.083 0.000 2.610 21 A HA 0.648 4.964 4.320 -0.007 0.000 0.291 21 A C -3.191 174.381 177.584 -0.019 0.000 1.086 21 A CA -1.447 50.558 52.037 -0.054 0.000 0.677 21 A CB 0.250 19.229 19.000 -0.036 0.000 1.278 21 A HN -0.014 nan 8.150 nan 0.000 0.414 22 P HA 0.349 nan 4.420 nan 0.000 0.269 22 P C -0.686 176.645 177.300 0.052 0.000 1.217 22 P CA -0.016 63.125 63.100 0.069 0.000 0.783 22 P CB 0.621 32.371 31.700 0.085 0.000 0.898 23 V N 1.825 121.781 119.914 0.072 0.000 3.007 23 V HA 0.508 4.624 4.120 -0.007 0.000 0.311 23 V C -0.554 175.569 176.094 0.048 0.000 1.120 23 V CA -0.830 61.500 62.300 0.050 0.000 0.980 23 V CB 2.503 34.355 31.823 0.048 0.000 1.033 23 V HN 0.324 nan 8.190 nan 0.000 0.429 24 R N 3.854 124.373 120.500 0.033 0.000 2.288 24 R HA 0.714 5.050 4.340 -0.007 0.000 0.326 24 R C -0.906 175.409 176.300 0.024 0.000 0.959 24 R CA -0.258 55.858 56.100 0.026 0.000 0.834 24 R CB 1.034 31.346 30.300 0.019 0.000 1.157 24 R HN 0.723 nan 8.270 nan 0.000 0.470 25 L N 0.089 121.328 121.223 0.026 0.000 2.301 25 L HA 0.788 5.124 4.340 -0.007 0.000 0.264 25 L C -1.132 175.749 176.870 0.019 0.000 1.016 25 L CA -1.079 53.776 54.840 0.024 0.000 0.821 25 L CB 2.371 44.448 42.059 0.031 0.000 1.346 25 L HN 0.371 nan 8.230 nan 0.000 0.429 26 Q N 1.151 120.961 119.800 0.017 0.000 2.345 26 Q HA 0.576 4.912 4.340 -0.007 0.000 0.275 26 Q C -1.537 174.471 176.000 0.014 0.000 1.063 26 Q CA -0.406 55.405 55.803 0.013 0.000 0.819 26 Q CB 2.428 31.172 28.738 0.010 0.000 1.356 26 Q HN 0.654 nan 8.270 nan 0.000 0.418 27 L N 2.542 123.773 121.223 0.012 0.000 2.367 27 L HA 0.208 4.544 4.340 -0.007 0.000 0.275 27 L C 0.166 177.041 176.870 0.010 0.000 1.129 27 L CA 0.468 55.315 54.840 0.012 0.000 0.839 27 L CB 0.608 42.673 42.059 0.010 0.000 1.133 27 L HN 0.645 nan 8.230 nan 0.000 0.453 28 D N 2.583 122.990 120.400 0.011 0.000 2.472 28 D HA -0.046 4.589 4.640 -0.007 0.000 0.237 28 D C 0.839 177.143 176.300 0.006 0.000 1.141 28 D CA 0.528 54.533 54.000 0.009 0.000 0.875 28 D CB 1.393 42.200 40.800 0.012 0.000 1.192 28 D HN 0.734 nan 8.370 nan 0.000 0.450 29 A N 2.874 125.697 122.820 0.004 0.000 2.024 29 A HA -0.210 4.105 4.320 -0.007 0.000 0.220 29 A C 2.140 179.723 177.584 -0.001 0.000 1.164 29 A CA 2.016 54.054 52.037 0.001 0.000 0.643 29 A CB -0.567 18.433 19.000 0.001 0.000 0.806 29 A HN 0.658 nan 8.150 nan 0.000 0.451 30 S N -0.442 115.259 115.700 0.002 0.000 2.500 30 S HA 0.162 4.628 4.470 -0.007 0.000 0.239 30 S C 1.719 176.317 174.600 -0.003 0.000 0.989 30 S CA 1.005 59.206 58.200 0.001 0.000 0.951 30 S CB -0.368 62.836 63.200 0.006 0.000 0.759 30 S HN 0.836 nan 8.310 nan 0.000 0.523 31 A N 1.321 124.139 122.820 -0.003 0.000 2.030 31 A HA 0.617 4.932 4.320 -0.007 0.000 0.215 31 A C 2.401 179.973 177.584 -0.021 0.000 1.164 31 A CA 0.857 52.889 52.037 -0.008 0.000 0.697 31 A CB -1.091 17.910 19.000 0.000 0.000 0.827 31 A HN 0.710 nan 8.150 nan 0.000 0.457 32 A N 1.066 123.876 122.820 -0.018 0.000 1.865 32 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 32 A C 0.221 177.785 177.584 -0.033 0.000 1.191 32 A CA 1.980 54.003 52.037 -0.023 0.000 0.623 32 A CB -1.735 17.255 19.000 -0.016 0.000 0.826 32 A HN 0.425 nan 8.150 nan 0.000 0.444 33 P HA -0.177 nan 4.420 nan 0.000 0.215 33 P C 1.707 178.970 177.300 -0.062 0.000 1.157 33 P CA 2.223 65.299 63.100 -0.039 0.000 0.874 33 P CB -0.149 31.532 31.700 -0.032 0.000 0.790 34 A N -1.183 121.587 122.820 -0.083 0.000 1.929 34 A HA -0.116 4.200 4.320 -0.007 0.000 0.216 34 A C 2.216 179.714 177.584 -0.142 0.000 1.176 34 A CA 1.134 53.085 52.037 -0.144 0.000 0.628 34 A CB -1.523 17.354 19.000 -0.205 0.000 0.816 34 A HN 0.094 nan 8.150 nan 0.000 0.444 35 I N 0.201 120.712 120.570 -0.098 0.000 2.163 35 I HA -0.265 3.900 4.170 -0.007 0.000 0.243 35 I C 1.798 177.875 176.117 -0.067 0.000 1.085 35 I CA 1.612 62.866 61.300 -0.077 0.000 1.347 35 I CB -0.395 37.577 38.000 -0.046 0.000 1.044 35 I HN 0.243 nan 8.210 nan 0.000 0.408 36 D N 0.944 121.311 120.400 -0.055 0.000 2.144 36 D HA -0.116 4.520 4.640 -0.007 0.000 0.200 36 D C 2.259 178.530 176.300 -0.048 0.000 0.978 36 D CA 1.475 55.449 54.000 -0.043 0.000 0.833 36 D CB -0.261 40.519 40.800 -0.033 0.000 0.961 36 D HN 0.347 nan 8.370 nan 0.000 0.470 37 A N 0.410 123.194 122.820 -0.060 0.000 1.902 37 A HA -0.169 4.146 4.320 -0.007 0.000 0.217 37 A C 2.364 179.910 177.584 -0.063 0.000 1.181 37 A CA 1.930 53.933 52.037 -0.057 0.000 0.623 37 A CB -0.705 18.256 19.000 -0.066 0.000 0.818 37 A HN 0.199 nan 8.150 nan 0.000 0.443 38 S N -0.642 115.004 115.700 -0.090 0.000 2.356 38 S HA -0.137 4.329 4.470 -0.007 0.000 0.223 38 S C 1.952 176.518 174.600 -0.057 0.000 1.032 38 S CA 1.625 59.772 58.200 -0.088 0.000 1.005 38 S CB -0.500 62.629 63.200 -0.118 0.000 0.867 38 S HN 0.334 nan 8.310 nan 0.000 0.449 39 V N 2.206 122.089 119.914 -0.051 0.000 2.287 39 V HA -0.199 3.917 4.120 -0.007 0.000 0.248 39 V C 2.765 178.840 176.094 -0.030 0.000 1.053 39 V CA 1.890 64.167 62.300 -0.038 0.000 1.027 39 V CB -1.391 30.413 31.823 -0.033 0.000 0.646 39 V HN 0.591 nan 8.190 nan 0.000 0.447 40 A N -0.941 121.862 122.820 -0.029 0.000 1.933 40 A HA -0.293 4.023 4.320 -0.007 0.000 0.218 40 A C 2.423 179.997 177.584 -0.017 0.000 1.175 40 A CA 2.036 54.060 52.037 -0.021 0.000 0.628 40 A CB -1.155 17.833 19.000 -0.020 0.000 0.814 40 A HN 0.650 nan 8.150 nan 0.000 0.444 41 C N -1.060 118.228 119.300 -0.019 0.000 2.425 41 C HA -0.029 4.426 4.460 -0.007 0.000 0.277 41 C C 2.638 177.622 174.990 -0.010 0.000 1.280 41 C CA 1.303 60.316 59.018 -0.009 0.000 1.744 41 C CB -1.373 26.363 27.740 -0.006 0.000 1.989 41 C HN 0.397 nan 8.230 nan 0.000 0.491 42 V N 0.689 120.591 119.914 -0.020 0.000 2.307 42 V HA -0.174 3.942 4.120 -0.007 0.000 0.245 42 V C 2.479 178.562 176.094 -0.019 0.000 1.045 42 V CA 2.436 64.723 62.300 -0.022 0.000 1.024 42 V CB -0.787 31.017 31.823 -0.031 0.000 0.651 42 V HN 0.573 nan 8.190 nan 0.000 0.449 43 E N -0.362 119.827 120.200 -0.019 0.000 2.153 43 E HA -0.301 4.044 4.350 -0.007 0.000 0.194 43 E C 2.244 178.837 176.600 -0.012 0.000 0.988 43 E CA 1.444 57.834 56.400 -0.016 0.000 0.811 43 E CB -0.094 29.597 29.700 -0.016 0.000 0.746 43 E HN 0.651 nan 8.360 nan 0.000 0.466 44 Q N 0.638 120.433 119.800 -0.009 0.000 2.123 44 Q HA -0.134 4.202 4.340 -0.007 0.000 0.199 44 Q C 2.099 178.097 176.000 -0.002 0.000 0.966 44 Q CA 0.955 56.756 55.803 -0.004 0.000 0.845 44 Q CB 0.020 28.757 28.738 -0.001 0.000 0.907 44 Q HN 0.286 nan 8.270 nan 0.000 0.439 45 I N 0.396 120.965 120.570 -0.002 0.000 2.208 45 I HA -0.317 3.849 4.170 -0.007 0.000 0.245 45 I C 2.004 178.118 176.117 -0.005 0.000 1.097 45 I CA 1.180 62.480 61.300 0.001 0.000 1.363 45 I CB -0.118 37.883 38.000 0.002 0.000 1.051 45 I HN 0.308 nan 8.210 nan 0.000 0.413 46 I N 0.279 120.842 120.570 -0.011 0.000 2.353 46 I HA -0.216 3.949 4.170 -0.007 0.000 0.248 46 I C 2.670 178.781 176.117 -0.010 0.000 1.119 46 I CA 1.166 62.457 61.300 -0.016 0.000 1.417 46 I CB -0.392 37.595 38.000 -0.022 0.000 1.078 46 I HN 0.138 nan 8.210 nan 0.000 0.421 47 A N 0.451 123.266 122.820 -0.007 0.000 1.972 47 A HA -0.186 4.130 4.320 -0.007 0.000 0.219 47 A C 1.991 179.573 177.584 -0.002 0.000 1.169 47 A CA 1.473 53.508 52.037 -0.004 0.000 0.635 47 A CB -0.524 18.473 19.000 -0.004 0.000 0.810 47 A HN 0.491 nan 8.150 nan 0.000 0.446 48 E N -0.511 119.689 120.200 -0.001 0.000 2.476 48 E HA 0.076 4.422 4.350 -0.007 0.000 0.191 48 E C -0.470 176.131 176.600 0.001 0.000 1.064 48 E CA 0.186 56.587 56.400 0.002 0.000 0.866 48 E CB 0.040 29.742 29.700 0.004 0.000 0.952 48 E HN 0.427 nan 8.360 nan 0.000 0.492 49 D N 1.114 121.513 120.400 -0.002 0.000 2.911 49 D HA -0.181 4.454 4.640 -0.007 0.000 0.227 49 D C -0.462 175.837 176.300 -0.001 0.000 1.164 49 D CA 0.777 54.776 54.000 -0.003 0.000 0.782 49 D CB -0.652 40.147 40.800 -0.001 0.000 1.094 49 D HN 0.236 nan 8.370 nan 0.000 0.425 50 R N -0.415 120.086 120.500 0.002 0.000 2.528 50 R HA 0.519 4.855 4.340 -0.007 0.000 0.271 50 R C 0.282 176.587 176.300 0.007 0.000 1.056 50 R CA -0.247 55.858 56.100 0.008 0.000 1.117 50 R CB 0.724 31.032 30.300 0.013 0.000 1.085 50 R HN -0.060 nan 8.270 nan 0.000 0.530 51 T N 1.064 115.627 114.554 0.015 0.000 2.749 51 T HA 0.465 4.811 4.350 -0.007 0.000 0.287 51 T C -0.645 174.078 174.700 0.038 0.000 0.970 51 T CA -0.445 61.666 62.100 0.019 0.000 0.980 51 T CB 1.319 70.200 68.868 0.021 0.000 0.924 51 T HN 0.642 nan 8.240 nan 0.000 0.456 52 A N 3.625 126.466 122.820 0.036 0.000 2.375 52 A HA 0.535 4.851 4.320 -0.007 0.000 0.291 52 A C -0.711 176.918 177.584 0.075 0.000 1.160 52 A CA -0.828 51.246 52.037 0.062 0.000 0.747 52 A CB 0.423 19.443 19.000 0.033 0.000 1.170 52 A HN 0.880 nan 8.150 nan 0.000 0.458 53 Y N 2.641 122.951 120.300 0.017 0.000 2.805 53 Y HA 0.309 4.855 4.550 -0.007 0.000 0.331 53 Y C 1.301 177.224 175.900 0.038 0.000 1.241 53 Y CA 1.602 59.720 58.100 0.031 0.000 1.546 53 Y CB 0.394 38.881 38.460 0.045 0.000 1.248 53 Y HN 1.817 nan 8.280 nan 0.000 0.559 54 G N 4.750 113.201 108.800 -0.582 0.000 2.234 54 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.260 54 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.260 54 G C 0.500 175.260 174.900 -0.234 0.000 0.987 54 G CA 0.525 45.306 45.100 -0.531 0.000 0.625 54 G HN 0.583 nan 8.290 nan 0.000 0.532 55 I N 0.977 121.452 120.570 -0.157 0.000 3.341 55 I HA 0.196 4.361 4.170 -0.007 0.000 0.243 55 I C 1.675 177.731 176.117 -0.101 0.000 1.094 55 I CA 1.813 63.053 61.300 -0.100 0.000 1.507 55 I CB -0.927 37.039 38.000 -0.057 0.000 1.441 55 I HN 0.428 nan 8.210 nan 0.000 0.465 56 N N 0.872 119.521 118.700 -0.086 0.000 2.241 56 N HA 0.018 4.754 4.740 -0.007 0.000 0.238 56 N C -0.058 175.386 175.510 -0.110 0.000 1.244 56 N CA -0.103 52.890 53.050 -0.096 0.000 0.880 56 N CB -0.178 38.270 38.487 -0.065 0.000 1.179 56 N HN 0.278 nan 8.380 nan 0.000 0.513 57 T N -3.051 111.433 114.554 -0.116 0.000 2.907 57 T HA 0.744 5.090 4.350 -0.007 0.000 0.284 57 T C 0.965 175.501 174.700 -0.273 0.000 1.004 57 T CA -0.387 61.644 62.100 -0.116 0.000 1.063 57 T CB 1.947 70.812 68.868 -0.004 0.000 0.992 57 T HN 0.146 nan 8.240 nan 0.000 0.483 58 G N 0.793 109.429 108.800 -0.273 0.000 2.580 58 G HA2 0.531 4.487 3.960 -0.007 0.000 0.225 58 G HA3 0.531 4.487 3.960 -0.007 0.000 0.225 58 G C -0.965 173.623 174.900 -0.520 0.000 1.521 58 G CA -0.605 44.204 45.100 -0.485 0.000 1.068 58 G HN 0.588 nan 8.290 nan 0.000 0.564 59 F N -1.789 118.175 119.950 0.023 0.000 2.611 59 F HA 0.628 5.151 4.527 -0.007 0.000 0.324 59 F C 1.121 176.943 175.800 0.037 0.000 1.061 59 F CA -0.248 57.776 58.000 0.041 0.000 0.954 59 F CB 1.208 40.232 39.000 0.039 0.000 1.301 59 F HN 0.990 nan 8.300 nan 0.000 0.482 60 G N 1.290 110.249 108.800 0.266 0.000 2.686 60 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.329 60 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.329 60 G C 1.206 176.168 174.900 0.103 0.000 1.187 60 G CA 0.581 45.767 45.100 0.145 0.000 0.965 60 G HN 0.643 nan 8.290 nan 0.000 0.549 61 L N -0.230 121.039 121.223 0.077 0.000 2.127 61 L HA -0.044 4.292 4.340 -0.007 0.000 0.211 61 L C 2.693 179.589 176.870 0.044 0.000 1.089 61 L CA 1.179 56.050 54.840 0.050 0.000 0.757 61 L CB -0.514 41.568 42.059 0.037 0.000 0.899 61 L HN 0.352 nan 8.230 nan 0.000 0.434 62 L N -0.522 120.730 121.223 0.048 0.000 2.611 62 L HA 0.132 4.468 4.340 -0.007 0.000 0.229 62 L C 2.385 179.278 176.870 0.038 0.000 1.137 62 L CA 0.638 55.488 54.840 0.016 0.000 0.901 62 L CB -0.854 41.184 42.059 -0.036 0.000 1.098 62 L HN 0.036 nan 8.230 nan 0.000 0.456 63 A N -0.622 122.256 122.820 0.095 0.000 1.986 63 A HA -0.162 4.154 4.320 -0.007 0.000 0.220 63 A C 1.899 179.548 177.584 0.109 0.000 1.171 63 A CA 1.936 54.059 52.037 0.144 0.000 0.640 63 A CB -0.411 18.673 19.000 0.141 0.000 0.811 63 A HN 0.463 nan 8.150 nan 0.000 0.451 64 S N -1.061 114.677 115.700 0.063 0.000 2.624 64 S HA 0.374 4.840 4.470 -0.007 0.000 0.246 64 S C -0.142 174.473 174.600 0.025 0.000 1.072 64 S CA -0.230 57.997 58.200 0.045 0.000 1.045 64 S CB 0.213 63.432 63.200 0.031 0.000 0.851 64 S HN 0.215 nan 8.310 nan 0.000 0.480 65 T N 2.278 116.839 114.554 0.013 0.000 2.949 65 T HA 0.371 4.716 4.350 -0.007 0.000 0.300 65 T C -0.118 174.559 174.700 -0.039 0.000 0.988 65 T CA -0.642 61.451 62.100 -0.011 0.000 0.993 65 T CB 1.675 70.535 68.868 -0.014 0.000 0.984 65 T HN 0.258 nan 8.240 nan 0.000 0.442 66 R N 2.117 122.595 120.500 -0.036 0.000 2.862 66 R HA 0.127 4.463 4.340 -0.007 0.000 0.267 66 R C -0.499 175.749 176.300 -0.086 0.000 0.995 66 R CA 0.266 56.333 56.100 -0.055 0.000 1.140 66 R CB 0.230 30.507 30.300 -0.038 0.000 1.031 66 R HN 0.403 nan 8.270 nan 0.000 0.459 67 I N 1.068 121.571 120.570 -0.112 0.000 2.647 67 I HA 0.224 4.390 4.170 -0.007 0.000 0.295 67 I C -0.095 175.917 176.117 -0.175 0.000 1.078 67 I CA -1.061 60.148 61.300 -0.150 0.000 1.048 67 I CB 1.391 39.276 38.000 -0.190 0.000 1.239 67 I HN 0.678 nan 8.210 nan 0.000 0.421 68 A N 3.785 126.460 122.820 -0.243 0.000 2.515 68 A HA 0.223 4.539 4.320 -0.007 0.000 0.263 68 A C 1.355 178.630 177.584 -0.516 0.000 1.096 68 A CA 0.219 52.024 52.037 -0.386 0.000 0.769 68 A CB -0.088 18.568 19.000 -0.574 0.000 1.040 68 A HN 0.817 nan 8.150 nan 0.000 0.505 69 S N 1.839 117.395 115.700 -0.241 0.000 2.400 69 S HA -0.298 4.168 4.470 -0.007 0.000 0.234 69 S C 1.614 176.150 174.600 -0.106 0.000 1.049 69 S CA 2.467 60.595 58.200 -0.120 0.000 1.039 69 S CB -0.785 62.409 63.200 -0.009 0.000 0.856 69 S HN 1.039 nan 8.310 nan 0.000 0.465 70 H N 1.298 120.351 119.070 -0.028 0.000 2.319 70 H HA -0.024 4.528 4.556 -0.007 0.000 0.299 70 H C 1.513 176.824 175.328 -0.029 0.000 1.092 70 H CA 1.377 57.410 56.048 -0.025 0.000 1.302 70 H CB -0.582 29.168 29.762 -0.020 0.000 1.373 70 H HN 0.239 nan 8.280 nan 0.000 0.497 71 D N 0.630 120.832 120.400 -0.329 0.000 2.218 71 D HA -0.103 4.532 4.640 -0.007 0.000 0.204 71 D C 2.029 178.236 176.300 -0.155 0.000 0.976 71 D CA 0.511 54.387 54.000 -0.207 0.000 0.853 71 D CB -0.232 40.400 40.800 -0.280 0.000 0.939 71 D HN 0.240 nan 8.370 nan 0.000 0.481 72 L N 1.161 122.281 121.223 -0.172 0.000 2.046 72 L HA -0.131 4.204 4.340 -0.007 0.000 0.208 72 L C 2.228 179.048 176.870 -0.084 0.000 1.077 72 L CA 1.590 56.351 54.840 -0.131 0.000 0.747 72 L CB -0.635 41.353 42.059 -0.118 0.000 0.896 72 L HN 0.049 nan 8.230 nan 0.000 0.432 73 E N -0.861 119.307 120.200 -0.054 0.000 2.077 73 E HA -0.227 4.118 4.350 -0.007 0.000 0.193 73 E C 1.838 178.422 176.600 -0.027 0.000 0.989 73 E CA 1.432 57.815 56.400 -0.029 0.000 0.800 73 E CB -0.108 29.589 29.700 -0.005 0.000 0.746 73 E HN 0.626 nan 8.360 nan 0.000 0.452 74 N N 0.581 119.265 118.700 -0.025 0.000 2.142 74 N HA -0.158 4.577 4.740 -0.007 0.000 0.186 74 N C 2.054 177.551 175.510 -0.023 0.000 1.023 74 N CA 0.888 53.928 53.050 -0.016 0.000 0.852 74 N CB -0.200 38.283 38.487 -0.007 0.000 0.998 74 N HN 0.167 nan 8.380 nan 0.000 0.424 75 L N 2.372 123.565 121.223 -0.049 0.000 2.079 75 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 75 L C 2.190 179.049 176.870 -0.018 0.000 1.081 75 L CA 1.662 56.474 54.840 -0.045 0.000 0.752 75 L CB -0.728 41.251 42.059 -0.134 0.000 0.896 75 L HN 0.104 nan 8.230 nan 0.000 0.433 76 Q N -0.374 119.404 119.800 -0.036 0.000 2.050 76 Q HA -0.233 4.102 4.340 -0.007 0.000 0.202 76 Q C 2.393 178.375 176.000 -0.030 0.000 0.980 76 Q CA 1.873 57.656 55.803 -0.034 0.000 0.840 76 Q CB -0.592 28.124 28.738 -0.038 0.000 0.898 76 Q HN 0.586 nan 8.270 nan 0.000 0.424 77 R N 0.524 121.012 120.500 -0.020 0.000 2.073 77 R HA -0.087 4.248 4.340 -0.007 0.000 0.234 77 R C 2.330 178.624 176.300 -0.009 0.000 1.134 77 R CA 1.618 57.709 56.100 -0.014 0.000 0.952 77 R CB -0.009 30.287 30.300 -0.007 0.000 0.850 77 R HN 0.122 nan 8.270 nan 0.000 0.433 78 S N 0.915 116.619 115.700 0.006 0.000 2.370 78 S HA -0.133 4.333 4.470 -0.007 0.000 0.226 78 S C 1.727 176.343 174.600 0.027 0.000 1.033 78 S CA 0.943 59.159 58.200 0.028 0.000 1.011 78 S CB -0.260 62.972 63.200 0.053 0.000 0.852 78 S HN 0.175 nan 8.310 nan 0.000 0.457 79 L N 1.552 122.768 121.223 -0.012 0.000 1.989 79 L HA -0.062 4.273 4.340 -0.007 0.000 0.211 79 L C 2.391 179.144 176.870 -0.194 0.000 1.071 79 L CA 1.528 56.268 54.840 -0.167 0.000 0.749 79 L CB -1.168 40.765 42.059 -0.211 0.000 0.890 79 L HN 0.155 nan 8.230 nan 0.000 0.431 80 V N -0.637 119.210 119.914 -0.111 0.000 2.343 80 V HA -0.305 3.811 4.120 -0.007 0.000 0.247 80 V C 2.517 178.593 176.094 -0.031 0.000 1.051 80 V CA 1.680 63.939 62.300 -0.068 0.000 1.036 80 V CB -0.515 31.279 31.823 -0.047 0.000 0.654 80 V HN 0.356 nan 8.190 nan 0.000 0.451 81 L N 0.825 122.036 121.223 -0.019 0.000 1.994 81 L HA -0.171 4.164 4.340 -0.007 0.000 0.208 81 L C 2.761 179.634 176.870 0.006 0.000 1.071 81 L CA 2.047 56.877 54.840 -0.018 0.000 0.745 81 L CB -0.796 41.258 42.059 -0.007 0.000 0.892 81 L HN 0.557 nan 8.230 nan 0.000 0.431 82 S N -1.655 114.085 115.700 0.068 0.000 2.402 82 S HA -0.193 4.273 4.470 -0.007 0.000 0.229 82 S C 1.768 176.435 174.600 0.112 0.000 1.021 82 S CA 0.952 59.210 58.200 0.098 0.000 0.974 82 S CB -0.539 62.746 63.200 0.143 0.000 0.800 82 S HN 0.443 nan 8.310 nan 0.000 0.484 83 H N 1.848 120.882 119.070 -0.060 0.000 2.535 83 H HA 0.503 5.055 4.556 -0.007 0.000 0.273 83 H C 1.233 176.512 175.328 -0.081 0.000 0.983 83 H CA 0.181 56.194 56.048 -0.057 0.000 1.238 83 H CB -0.369 29.364 29.762 -0.048 0.000 1.412 83 H HN 0.560 nan 8.280 nan 0.000 0.562 84 A N 0.867 123.647 122.820 -0.067 0.000 3.026 84 A HA 0.508 4.824 4.320 -0.007 0.000 0.272 84 A C 0.857 178.307 177.584 -0.224 0.000 1.782 84 A CA 0.462 52.249 52.037 -0.417 0.000 1.451 84 A CB -0.945 17.672 19.000 -0.638 0.000 1.081 84 A HN 0.382 nan 8.150 nan 0.000 0.611 85 A N 1.301 124.153 122.820 0.053 0.000 2.676 85 A HA 0.582 4.898 4.320 -0.007 0.000 0.297 85 A C 0.913 178.623 177.584 0.210 0.000 1.132 85 A CA 0.301 52.408 52.037 0.117 0.000 0.972 85 A CB -0.284 18.726 19.000 0.016 0.000 1.197 85 A HN 0.932 nan 8.150 nan 0.000 0.524 86 G N -0.330 108.757 108.800 0.480 0.000 2.562 86 G HA2 0.568 4.524 3.960 -0.007 0.000 0.275 86 G HA3 0.568 4.524 3.960 -0.007 0.000 0.275 86 G C -0.366 174.578 174.900 0.073 0.000 1.196 86 G CA -0.360 44.850 45.100 0.183 0.000 0.908 86 G HN 0.451 nan 8.290 nan 0.000 0.524 87 I N -1.176 119.402 120.570 0.012 0.000 3.093 87 I HA 0.617 4.782 4.170 -0.007 0.000 0.308 87 I C 0.323 176.449 176.117 0.015 0.000 1.303 87 I CA 0.475 61.787 61.300 0.020 0.000 0.975 87 I CB 1.942 39.960 38.000 0.030 0.000 1.286 87 I HN 1.351 nan 8.210 nan 0.000 0.459 88 G N 2.965 111.782 108.800 0.029 0.000 2.610 88 G HA2 0.208 4.164 3.960 -0.007 0.000 0.304 88 G HA3 0.208 4.164 3.960 -0.007 0.000 0.304 88 G C -0.573 174.361 174.900 0.056 0.000 1.309 88 G CA -0.243 44.879 45.100 0.036 0.000 0.906 88 G HN 1.339 nan 8.290 nan 0.000 0.521 89 A N 0.701 123.559 122.820 0.063 0.000 2.425 89 A HA 0.667 4.983 4.320 -0.007 0.000 0.242 89 A C -1.719 175.914 177.584 0.082 0.000 1.077 89 A CA -0.062 52.028 52.037 0.089 0.000 0.781 89 A CB -0.243 18.809 19.000 0.086 0.000 1.020 89 A HN 0.657 nan 8.150 nan 0.000 0.494 90 P HA 0.210 nan 4.420 nan 0.000 0.271 90 P C -0.369 176.964 177.300 0.054 0.000 1.216 90 P CA 0.042 63.190 63.100 0.081 0.000 0.771 90 P CB 0.348 32.271 31.700 0.372 0.000 0.864 91 L N 2.663 123.879 121.223 -0.012 0.000 2.473 91 L HA 0.098 4.434 4.340 -0.007 0.000 0.268 91 L C 1.042 177.901 176.870 -0.018 0.000 1.215 91 L CA -0.191 54.646 54.840 -0.005 0.000 0.823 91 L CB -0.037 42.032 42.059 0.016 0.000 1.099 91 L HN 0.466 nan 8.230 nan 0.000 0.483 92 D N -0.841 119.501 120.400 -0.097 0.000 2.358 92 D HA 0.031 4.667 4.640 -0.007 0.000 0.244 92 D C 0.325 176.511 176.300 -0.190 0.000 1.163 92 D CA -0.535 53.386 54.000 -0.131 0.000 0.945 92 D CB 0.622 41.317 40.800 -0.175 0.000 1.152 92 D HN 0.344 nan 8.370 nan 0.000 0.451 93 D N -0.086 120.152 120.400 -0.270 0.000 2.123 93 D HA -0.160 4.476 4.640 -0.007 0.000 0.196 93 D C 1.232 177.138 176.300 -0.657 0.000 0.992 93 D CA 1.102 54.766 54.000 -0.559 0.000 0.833 93 D CB -0.177 40.253 40.800 -0.617 0.000 0.954 93 D HN 0.443 nan 8.370 nan 0.000 0.455 94 D N -0.035 120.092 120.400 -0.456 0.000 2.123 94 D HA -0.133 4.502 4.640 -0.007 0.000 0.196 94 D C 2.133 178.265 176.300 -0.279 0.000 0.992 94 D CA 0.460 54.221 54.000 -0.398 0.000 0.833 94 D CB -0.235 40.296 40.800 -0.449 0.000 0.954 94 D HN 0.155 nan 8.370 nan 0.000 0.455 95 L N 0.465 121.550 121.223 -0.230 0.000 2.179 95 L HA -0.064 4.272 4.340 -0.007 0.000 0.208 95 L C 2.212 179.073 176.870 -0.016 0.000 1.096 95 L CA 0.908 55.698 54.840 -0.084 0.000 0.779 95 L CB -0.175 41.803 42.059 -0.136 0.000 0.922 95 L HN -0.161 nan 8.230 nan 0.000 0.443 96 V N -0.221 119.653 119.914 -0.067 0.000 2.343 96 V HA -0.290 3.826 4.120 -0.007 0.000 0.247 96 V C 2.731 178.854 176.094 0.048 0.000 1.051 96 V CA 2.002 64.315 62.300 0.021 0.000 1.036 96 V CB -0.736 31.119 31.823 0.053 0.000 0.654 96 V HN 0.486 nan 8.190 nan 0.000 0.451 97 R N -0.295 120.170 120.500 -0.059 0.000 2.080 97 R HA -0.216 4.119 4.340 -0.007 0.000 0.236 97 R C 2.313 178.658 176.300 0.075 0.000 1.137 97 R CA 2.071 58.201 56.100 0.049 0.000 0.943 97 R CB -0.473 29.800 30.300 -0.045 0.000 0.846 97 R HN 0.420 nan 8.270 nan 0.000 0.431 98 L N 1.141 122.400 121.223 0.059 0.000 2.042 98 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 98 L C 2.029 178.957 176.870 0.098 0.000 1.076 98 L CA 1.694 56.596 54.840 0.103 0.000 0.749 98 L CB -0.424 41.728 42.059 0.155 0.000 0.893 98 L HN 0.295 nan 8.230 nan 0.000 0.432 99 I N -1.241 119.388 120.570 0.098 0.000 2.179 99 I HA -0.368 3.798 4.170 -0.007 0.000 0.242 99 I C 2.464 178.631 176.117 0.083 0.000 1.088 99 I CA 1.793 63.146 61.300 0.089 0.000 1.357 99 I CB -0.249 37.812 38.000 0.101 0.000 1.051 99 I HN 0.304 nan 8.210 nan 0.000 0.409 100 M N -0.317 119.341 119.600 0.098 0.000 2.086 100 M HA -0.184 4.291 4.480 -0.007 0.000 0.261 100 M C 2.372 178.720 176.300 0.080 0.000 1.067 100 M CA 1.537 56.894 55.300 0.095 0.000 1.116 100 M CB -0.466 32.208 32.600 0.122 0.000 1.348 100 M HN 0.079 nan 8.290 nan 0.000 0.407 101 V N 0.791 120.756 119.914 0.084 0.000 2.407 101 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 101 V C 2.284 178.416 176.094 0.064 0.000 1.055 101 V CA 1.523 63.867 62.300 0.073 0.000 1.049 101 V CB -0.660 31.209 31.823 0.077 0.000 0.662 101 V HN 0.468 nan 8.190 nan 0.000 0.455 102 L N -0.149 121.113 121.223 0.064 0.000 2.093 102 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 102 L C 2.589 179.486 176.870 0.046 0.000 1.085 102 L CA 1.609 56.481 54.840 0.053 0.000 0.755 102 L CB -0.528 41.560 42.059 0.049 0.000 0.904 102 L HN 0.304 nan 8.230 nan 0.000 0.435 103 K N 1.132 121.561 120.400 0.047 0.000 2.057 103 K HA -0.122 4.194 4.320 -0.007 0.000 0.206 103 K C 1.823 178.447 176.600 0.041 0.000 1.050 103 K CA 1.452 57.764 56.287 0.041 0.000 0.935 103 K CB -0.327 32.198 32.500 0.043 0.000 0.715 103 K HN 0.143 nan 8.250 nan 0.000 0.439 104 I N 1.181 121.778 120.570 0.045 0.000 2.163 104 I HA -0.318 3.847 4.170 -0.007 0.000 0.243 104 I C 2.183 178.325 176.117 0.042 0.000 1.085 104 I CA 1.550 62.875 61.300 0.041 0.000 1.347 104 I CB -0.549 37.476 38.000 0.042 0.000 1.044 104 I HN 0.315 nan 8.210 nan 0.000 0.408 105 N N 0.217 118.945 118.700 0.046 0.000 2.104 105 N HA -0.222 4.514 4.740 -0.007 0.000 0.190 105 N C 1.953 177.496 175.510 0.056 0.000 1.024 105 N CA 1.976 55.055 53.050 0.049 0.000 0.853 105 N CB -0.172 38.344 38.487 0.049 0.000 1.008 105 N HN 0.224 nan 8.380 nan 0.000 0.424 106 S N -0.627 115.104 115.700 0.052 0.000 2.345 106 S HA 0.092 4.558 4.470 -0.007 0.000 0.219 106 S C 1.954 176.598 174.600 0.073 0.000 1.031 106 S CA 0.692 58.928 58.200 0.059 0.000 0.984 106 S CB -0.359 62.865 63.200 0.040 0.000 0.874 106 S HN 0.361 nan 8.310 nan 0.000 0.451 107 L N 1.101 122.356 121.223 0.053 0.000 2.083 107 L HA -0.050 4.286 4.340 -0.007 0.000 0.209 107 L C 2.410 179.306 176.870 0.044 0.000 1.083 107 L CA 1.092 55.959 54.840 0.045 0.000 0.752 107 L CB -0.480 41.595 42.059 0.027 0.000 0.899 107 L HN 0.263 nan 8.230 nan 0.000 0.433 108 S N -0.743 114.983 115.700 0.043 0.000 2.555 108 S HA -0.027 4.438 4.470 -0.007 0.000 0.230 108 S C 1.809 176.430 174.600 0.036 0.000 0.978 108 S CA 0.531 58.749 58.200 0.030 0.000 0.934 108 S CB -0.185 63.033 63.200 0.030 0.000 0.766 108 S HN 0.343 nan 8.310 nan 0.000 0.533 109 R N 0.408 120.960 120.500 0.086 0.000 2.299 109 R HA 0.095 4.430 4.340 -0.007 0.000 0.197 109 R C 1.368 177.653 176.300 -0.024 0.000 0.971 109 R CA 0.515 56.699 56.100 0.140 0.000 1.030 109 R CB -0.055 30.434 30.300 0.316 0.000 0.932 109 R HN 0.412 nan 8.270 nan 0.000 0.477 110 G N 0.450 109.208 108.800 -0.070 0.000 2.171 110 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.238 110 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.238 110 G C 0.177 174.817 174.900 -0.432 0.000 1.039 110 G CA -0.192 44.760 45.100 -0.247 0.000 0.759 110 G HN 0.363 nan 8.290 nan 0.000 0.501 111 F N 0.152 120.054 119.950 -0.080 0.000 2.688 111 F HA 0.347 4.869 4.527 -0.007 0.000 0.310 111 F C 1.791 177.488 175.800 -0.172 0.000 1.098 111 F CA 0.594 58.494 58.000 -0.167 0.000 1.228 111 F CB 1.071 39.948 39.000 -0.205 0.000 1.042 111 F HN 0.166 nan 8.300 nan 0.000 0.557 112 S N -0.673 115.040 115.700 0.021 0.000 2.526 112 S HA 0.274 4.739 4.470 -0.007 0.000 0.220 112 S C 1.687 176.267 174.600 -0.033 0.000 1.017 112 S CA 0.436 58.632 58.200 -0.005 0.000 0.930 112 S CB 0.514 63.722 63.200 0.012 0.000 0.856 112 S HN 0.456 nan 8.310 nan 0.000 0.497 113 G N 2.140 110.912 108.800 -0.046 0.000 2.249 113 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.273 113 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.273 113 G C -0.021 174.857 174.900 -0.038 0.000 1.036 113 G CA 0.424 45.495 45.100 -0.047 0.000 0.824 113 G HN 0.561 nan 8.290 nan 0.000 0.504 114 I N -0.320 120.231 120.570 -0.031 0.000 2.437 114 I HA 0.563 4.729 4.170 -0.007 0.000 0.298 114 I C 0.946 177.049 176.117 -0.023 0.000 0.984 114 I CA -1.442 59.844 61.300 -0.024 0.000 1.214 114 I CB 0.640 38.630 38.000 -0.016 0.000 1.365 114 I HN 0.153 nan 8.210 nan 0.000 0.469 115 R N 4.136 124.623 120.500 -0.021 0.000 2.623 115 R HA 0.002 4.337 4.340 -0.007 0.000 0.271 115 R C 1.067 177.358 176.300 -0.015 0.000 1.043 115 R CA -0.144 55.945 56.100 -0.018 0.000 1.083 115 R CB 0.444 30.735 30.300 -0.016 0.000 0.974 115 R HN 0.528 nan 8.270 nan 0.000 0.436 116 R N 3.037 123.528 120.500 -0.015 0.000 2.127 116 R HA -0.188 4.148 4.340 -0.007 0.000 0.238 116 R C 1.617 177.913 176.300 -0.008 0.000 1.134 116 R CA 1.802 57.895 56.100 -0.011 0.000 0.975 116 R CB -0.152 30.140 30.300 -0.013 0.000 0.865 116 R HN 0.534 nan 8.270 nan 0.000 0.447 117 K N -0.112 120.282 120.400 -0.009 0.000 2.147 117 K HA -0.074 4.241 4.320 -0.007 0.000 0.205 117 K C 1.602 178.199 176.600 -0.005 0.000 1.049 117 K CA 1.552 57.834 56.287 -0.007 0.000 0.936 117 K CB 0.093 32.587 32.500 -0.008 0.000 0.722 117 K HN 0.162 nan 8.250 nan 0.000 0.446 118 V N 1.524 121.435 119.914 -0.005 0.000 2.427 118 V HA -0.228 3.888 4.120 -0.007 0.000 0.248 118 V C 2.257 178.353 176.094 0.003 0.000 1.051 118 V CA 1.439 63.738 62.300 -0.002 0.000 1.048 118 V CB -0.348 31.473 31.823 -0.004 0.000 0.666 118 V HN 0.277 nan 8.190 nan 0.000 0.456 119 I N 0.192 120.764 120.570 0.003 0.000 2.202 119 I HA -0.200 3.965 4.170 -0.007 0.000 0.242 119 I C 2.297 178.420 176.117 0.009 0.000 1.091 119 I CA 1.514 62.819 61.300 0.009 0.000 1.368 119 I CB -0.517 37.487 38.000 0.007 0.000 1.058 119 I HN 0.263 nan 8.210 nan 0.000 0.410 120 D N 1.147 121.549 120.400 0.004 0.000 2.182 120 D HA -0.175 4.460 4.640 -0.007 0.000 0.201 120 D C 2.225 178.526 176.300 0.001 0.000 0.986 120 D CA 1.544 55.545 54.000 0.002 0.000 0.847 120 D CB -0.141 40.658 40.800 -0.002 0.000 0.942 120 D HN 0.373 nan 8.370 nan 0.000 0.467 121 A N 0.469 123.289 122.820 0.001 0.000 1.877 121 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 121 A C 2.401 179.988 177.584 0.006 0.000 1.186 121 A CA 0.885 52.922 52.037 -0.000 0.000 0.620 121 A CB -0.784 18.216 19.000 0.001 0.000 0.822 121 A HN 0.212 nan 8.150 nan 0.000 0.443 122 L N -0.488 120.745 121.223 0.016 0.000 2.046 122 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 122 L C 2.500 179.387 176.870 0.027 0.000 1.077 122 L CA 1.344 56.201 54.840 0.029 0.000 0.747 122 L CB -0.535 41.546 42.059 0.037 0.000 0.896 122 L HN 0.389 nan 8.230 nan 0.000 0.432 123 I N -0.196 120.386 120.570 0.021 0.000 2.208 123 I HA -0.317 3.849 4.170 -0.007 0.000 0.245 123 I C 2.808 178.930 176.117 0.009 0.000 1.097 123 I CA 1.200 62.513 61.300 0.020 0.000 1.363 123 I CB -0.519 37.490 38.000 0.016 0.000 1.051 123 I HN 0.225 nan 8.210 nan 0.000 0.413 124 A N 1.037 123.855 122.820 -0.003 0.000 1.908 124 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 124 A C 2.314 179.877 177.584 -0.036 0.000 1.181 124 A CA 1.481 53.507 52.037 -0.019 0.000 0.627 124 A CB -0.859 18.127 19.000 -0.025 0.000 0.818 124 A HN 0.383 nan 8.150 nan 0.000 0.445 125 L N -0.646 120.559 121.223 -0.030 0.000 2.017 125 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 125 L C 2.570 179.396 176.870 -0.073 0.000 1.073 125 L CA 1.266 56.072 54.840 -0.057 0.000 0.745 125 L CB -0.680 41.369 42.059 -0.017 0.000 0.894 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 V N 0.197 120.110 119.914 -0.000 0.000 2.287 126 V HA -0.296 3.819 4.120 -0.007 0.000 0.248 126 V C 2.196 178.299 176.094 0.016 0.000 1.053 126 V CA 1.992 64.321 62.300 0.048 0.000 1.027 126 V CB -0.698 31.176 31.823 0.084 0.000 0.646 126 V HN 0.502 nan 8.190 nan 0.000 0.447 127 N N 0.423 119.124 118.700 0.002 0.000 2.309 127 N HA -0.068 4.668 4.740 -0.007 0.000 0.182 127 N C 1.609 177.108 175.510 -0.018 0.000 1.018 127 N CA 1.488 54.539 53.050 0.002 0.000 0.876 127 N CB -0.344 38.143 38.487 -0.001 0.000 0.972 127 N HN 0.524 nan 8.380 nan 0.000 0.434 128 A N 0.416 123.198 122.820 -0.062 0.000 2.218 128 A HA 0.061 4.377 4.320 -0.007 0.000 0.209 128 A C 0.285 177.818 177.584 -0.085 0.000 1.168 128 A CA 0.049 52.036 52.037 -0.083 0.000 0.804 128 A CB -0.194 18.716 19.000 -0.150 0.000 0.834 128 A HN 0.315 nan 8.150 nan 0.000 0.482 129 E N -1.030 119.056 120.200 -0.190 0.000 2.416 129 E HA -0.134 4.211 4.350 -0.007 0.000 0.249 129 E C -0.840 175.347 176.600 -0.689 0.000 1.124 129 E CA 0.441 56.570 56.400 -0.452 0.000 0.732 129 E CB -2.030 27.654 29.700 -0.027 0.000 1.286 129 E HN 0.297 nan 8.360 nan 0.000 0.394 130 V N 1.654 121.177 119.914 -0.651 0.000 2.350 130 V HA 0.278 4.394 4.120 -0.007 0.000 0.276 130 V C -0.406 175.426 176.094 -0.437 0.000 1.028 130 V CA -0.327 61.727 62.300 -0.411 0.000 0.860 130 V CB 0.252 31.939 31.823 -0.227 0.000 0.990 130 V HN 0.151 nan 8.190 nan 0.000 0.453 131 Y N 5.771 126.146 120.300 0.126 0.000 2.464 131 Y HA 0.454 5.000 4.550 -0.007 0.000 0.326 131 Y C -2.294 173.734 175.900 0.213 0.000 0.969 131 Y CA -3.571 54.604 58.100 0.125 0.000 1.270 131 Y CB 1.093 39.596 38.460 0.072 0.000 1.103 131 Y HN 0.485 nan 8.280 nan 0.000 0.491 132 P HA -0.123 nan 4.420 nan 0.000 0.264 132 P C 0.088 177.630 177.300 0.404 0.000 1.179 132 P CA 0.457 63.753 63.100 0.327 0.000 0.763 132 P CB 0.382 32.218 31.700 0.227 0.000 0.806 133 H N 4.565 123.843 119.070 0.346 0.000 3.004 133 H HA 0.143 4.695 4.556 -0.007 0.000 0.316 133 H C -0.605 174.814 175.328 0.152 0.000 1.014 133 H CA 0.642 56.827 56.048 0.229 0.000 1.454 133 H CB 0.012 29.639 29.762 -0.224 0.000 1.472 133 H HN 0.279 nan 8.280 nan 0.000 0.571 134 I N 8.732 129.009 120.570 -0.487 0.000 2.478 134 I HA 0.222 4.388 4.170 -0.007 0.000 0.287 134 I C -2.463 173.302 176.117 -0.587 0.000 1.042 134 I CA -2.110 58.959 61.300 -0.385 0.000 1.067 134 I CB 2.536 40.508 38.000 -0.046 0.000 1.233 134 I HN 0.461 nan 8.210 nan 0.000 0.431 135 P HA 0.099 nan 4.420 nan 0.000 0.278 135 P C 0.476 177.729 177.300 -0.078 0.000 1.238 135 P CA -0.494 62.441 63.100 -0.274 0.000 0.794 135 P CB 1.838 33.398 31.700 -0.234 0.000 0.955 136 L N 2.139 123.369 121.223 0.012 0.000 2.083 136 L HA -0.026 4.310 4.340 -0.007 0.000 0.209 136 L C 0.773 177.726 176.870 0.137 0.000 1.083 136 L CA 1.972 56.877 54.840 0.109 0.000 0.752 136 L CB -0.512 41.589 42.059 0.070 0.000 0.899 136 L HN 0.333 nan 8.230 nan 0.000 0.433 137 K N -2.184 118.251 120.400 0.059 0.000 2.281 137 K HA 0.623 4.939 4.320 -0.007 0.000 0.242 137 K C 0.249 176.867 176.600 0.029 0.000 0.971 137 K CA -0.096 56.219 56.287 0.046 0.000 0.834 137 K CB 1.670 34.182 32.500 0.019 0.000 1.181 137 K HN 0.014 nan 8.250 nan 0.000 0.435 138 G N 0.124 108.933 108.800 0.016 0.000 3.134 138 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.195 138 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.195 138 G C 0.021 174.912 174.900 -0.015 0.000 1.054 138 G CA -0.180 44.925 45.100 0.008 0.000 0.828 138 G HN 0.526 nan 8.290 nan 0.000 0.462 139 S N 0.568 116.252 115.700 -0.026 0.000 2.565 139 S HA 0.466 4.931 4.470 -0.007 0.000 0.276 139 S C 1.479 176.029 174.600 -0.083 0.000 1.326 139 S CA 0.462 58.625 58.200 -0.062 0.000 1.045 139 S CB 1.541 64.684 63.200 -0.095 0.000 0.918 139 S HN 1.507 nan 8.310 nan 0.000 0.505 140 V N 1.749 121.604 119.914 -0.098 0.000 3.427 140 V HA 0.512 4.628 4.120 -0.007 0.000 0.305 140 V C 1.066 177.064 176.094 -0.160 0.000 1.412 140 V CA 0.209 62.438 62.300 -0.118 0.000 1.086 140 V CB -0.648 31.105 31.823 -0.115 0.000 0.964 140 V HN 1.369 nan 8.190 nan 0.000 0.439 141 G N 0.486 109.193 108.800 -0.155 0.000 2.350 141 G HA2 0.195 4.151 3.960 -0.007 0.000 0.298 141 G HA3 0.195 4.151 3.960 -0.007 0.000 0.298 141 G C 0.112 174.865 174.900 -0.246 0.000 1.037 141 G CA 0.568 45.565 45.100 -0.171 0.000 1.074 141 G HN 2.110 nan 8.290 nan 0.000 0.511 142 A N -0.807 121.881 122.820 -0.220 0.000 2.512 142 A HA 0.971 5.287 4.320 -0.007 0.000 0.294 142 A C 0.719 178.244 177.584 -0.098 0.000 1.054 142 A CA 1.055 52.942 52.037 -0.250 0.000 0.756 142 A CB 0.664 19.412 19.000 -0.421 0.000 1.293 142 A HN 2.082 nan 8.150 nan 0.000 0.395 143 S N 0.897 116.580 115.700 -0.029 0.000 1.630 143 S HA -0.006 4.460 4.470 -0.007 0.000 0.242 143 S C 1.404 176.007 174.600 0.005 0.000 0.845 143 S CA 2.560 60.767 58.200 0.010 0.000 1.337 143 S CB -1.567 61.638 63.200 0.009 0.000 1.633 143 S HN 3.184 nan 8.310 nan 0.000 0.521 144 G N 0.216 109.002 108.800 -0.023 0.000 2.352 144 G HA2 0.324 4.280 3.960 -0.007 0.000 0.283 144 G HA3 0.324 4.280 3.960 -0.007 0.000 0.283 144 G C -2.063 172.808 174.900 -0.049 0.000 1.308 144 G CA 0.063 45.146 45.100 -0.029 0.000 0.892 144 G HN 0.227 nan 8.290 nan 0.000 0.504 145 D N 1.831 122.201 120.400 -0.050 0.000 2.801 145 D HA 0.204 4.840 4.640 -0.007 0.000 0.232 145 D C 2.086 178.385 176.300 -0.003 0.000 1.128 145 D CA -0.135 53.831 54.000 -0.057 0.000 1.003 145 D CB 0.308 41.048 40.800 -0.099 0.000 1.110 145 D HN 0.352 nan 8.370 nan 0.000 0.477 146 L N 0.501 121.733 121.223 0.015 0.000 2.012 146 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 146 L C 2.527 179.454 176.870 0.096 0.000 1.073 146 L CA 1.480 56.365 54.840 0.075 0.000 0.748 146 L CB -0.505 41.612 42.059 0.097 0.000 0.891 146 L HN 0.191 nan 8.230 nan 0.000 0.431 147 A N 0.480 123.346 122.820 0.077 0.000 1.855 147 A HA -0.070 4.246 4.320 -0.007 0.000 0.215 147 A C 0.086 177.824 177.584 0.257 0.000 1.191 147 A CA 1.541 53.671 52.037 0.154 0.000 0.613 147 A CB -1.835 17.245 19.000 0.134 0.000 0.829 147 A HN 0.307 nan 8.150 nan 0.000 0.442 148 P HA -0.114 nan 4.420 nan 0.000 0.217 148 P C 1.479 178.873 177.300 0.156 0.000 1.150 148 P CA 0.945 64.137 63.100 0.152 0.000 0.832 148 P CB -0.175 31.561 31.700 0.060 0.000 0.787 149 L N -0.868 120.417 121.223 0.103 0.000 2.156 149 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 149 L C 2.728 179.652 176.870 0.089 0.000 1.095 149 L CA 1.179 56.069 54.840 0.083 0.000 0.770 149 L CB -1.034 41.054 42.059 0.048 0.000 0.914 149 L HN -0.071 nan 8.230 nan 0.000 0.439 150 A N -0.791 122.084 122.820 0.093 0.000 1.902 150 A HA -0.227 4.089 4.320 -0.007 0.000 0.217 150 A C 2.146 179.749 177.584 0.032 0.000 1.181 150 A CA 1.309 53.373 52.037 0.044 0.000 0.623 150 A CB -0.765 18.257 19.000 0.036 0.000 0.818 150 A HN 0.396 nan 8.150 nan 0.000 0.443 151 H N -1.122 117.994 119.070 0.076 0.000 2.319 151 H HA -0.167 4.385 4.556 -0.007 0.000 0.299 151 H C 2.164 177.551 175.328 0.097 0.000 1.092 151 H CA 1.988 58.094 56.048 0.096 0.000 1.302 151 H CB -0.331 29.501 29.762 0.116 0.000 1.373 151 H HN 0.585 nan 8.280 nan 0.000 0.497 152 M N 0.378 120.105 119.600 0.211 0.000 2.080 152 M HA -0.177 4.299 4.480 -0.007 0.000 0.260 152 M C 2.222 178.588 176.300 0.111 0.000 1.068 152 M CA 1.730 57.123 55.300 0.155 0.000 1.109 152 M CB 0.056 32.732 32.600 0.127 0.000 1.342 152 M HN 0.020 nan 8.290 nan 0.000 0.405 153 S N 1.077 116.825 115.700 0.080 0.000 2.423 153 S HA -0.060 4.406 4.470 -0.007 0.000 0.231 153 S C 1.729 176.351 174.600 0.036 0.000 1.014 153 S CA 0.924 59.152 58.200 0.046 0.000 0.965 153 S CB -0.450 62.764 63.200 0.024 0.000 0.785 153 S HN 0.492 nan 8.310 nan 0.000 0.495 154 L N 1.027 122.271 121.223 0.036 0.000 2.021 154 L HA -0.178 4.158 4.340 -0.007 0.000 0.215 154 L C 2.308 179.199 176.870 0.034 0.000 1.074 154 L CA 1.149 56.002 54.840 0.022 0.000 0.760 154 L CB -0.825 41.245 42.059 0.019 0.000 0.889 154 L HN 0.218 nan 8.230 nan 0.000 0.433 155 V N -0.011 119.939 119.914 0.060 0.000 2.392 155 V HA -0.304 3.812 4.120 -0.007 0.000 0.249 155 V C 2.401 178.517 176.094 0.036 0.000 1.059 155 V CA 1.641 63.977 62.300 0.059 0.000 1.051 155 V CB -0.462 31.413 31.823 0.087 0.000 0.658 155 V HN 0.377 nan 8.190 nan 0.000 0.455 156 L N -0.714 120.529 121.223 0.033 0.000 2.129 156 L HA -0.208 4.127 4.340 -0.007 0.000 0.212 156 L C 2.166 179.043 176.870 0.010 0.000 1.087 156 L CA 1.529 56.380 54.840 0.019 0.000 0.757 156 L CB -0.462 41.608 42.059 0.018 0.000 0.896 156 L HN 0.338 nan 8.230 nan 0.000 0.434 157 L N -0.753 120.476 121.223 0.010 0.000 2.591 157 L HA 0.145 4.480 4.340 -0.007 0.000 0.228 157 L C 1.381 178.254 176.870 0.005 0.000 1.133 157 L CA 0.516 55.358 54.840 0.004 0.000 0.880 157 L CB -0.247 41.812 42.059 -0.001 0.000 1.033 157 L HN 0.490 nan 8.230 nan 0.000 0.450 158 G N 0.038 108.844 108.800 0.010 0.000 2.132 158 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.234 158 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.234 158 G C 0.056 174.962 174.900 0.011 0.000 0.989 158 G CA -0.107 44.999 45.100 0.010 0.000 0.676 158 G HN 0.325 nan 8.290 nan 0.000 0.522 159 E N -0.616 119.592 120.200 0.013 0.000 2.334 159 E HA 0.712 5.058 4.350 -0.007 0.000 0.256 159 E C 1.015 177.627 176.600 0.020 0.000 0.958 159 E CA 0.136 56.541 56.400 0.009 0.000 0.821 159 E CB 1.080 30.779 29.700 -0.003 0.000 1.269 159 E HN 1.455 nan 8.360 nan 0.000 0.413 160 G N 0.979 109.784 108.800 0.008 0.000 2.562 160 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.250 160 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.250 160 G C -0.545 174.365 174.900 0.016 0.000 1.269 160 G CA 0.588 45.699 45.100 0.018 0.000 0.919 160 G HN 0.720 nan 8.290 nan 0.000 0.574 161 K N -1.357 119.071 120.400 0.048 0.000 2.555 161 K HA 0.838 5.154 4.320 -0.007 0.000 0.279 161 K C -0.712 176.048 176.600 0.266 0.000 0.986 161 K CA -0.457 55.886 56.287 0.093 0.000 0.880 161 K CB 1.705 34.175 32.500 -0.050 0.000 1.474 161 K HN 2.251 nan 8.250 nan 0.000 0.433 162 A N 1.113 124.183 122.820 0.416 0.000 2.539 162 A HA 0.635 4.951 4.320 -0.007 0.000 0.296 162 A C -1.499 176.428 177.584 0.573 0.000 1.073 162 A CA -0.891 51.458 52.037 0.521 0.000 0.700 162 A CB 1.929 21.091 19.000 0.271 0.000 1.296 162 A HN 0.730 nan 8.150 nan 0.000 0.405 163 R N 0.555 121.264 120.500 0.349 0.000 2.297 163 R HA 0.536 4.872 4.340 -0.007 0.000 0.308 163 R C -1.809 174.540 176.300 0.082 0.000 1.029 163 R CA -0.200 55.826 56.100 -0.123 0.000 0.929 163 R CB 0.727 30.648 30.300 -0.631 0.000 1.046 163 R HN 0.740 nan 8.270 nan 0.000 0.461 164 Y N 4.295 124.536 120.300 -0.099 0.000 2.331 164 Y HA 0.211 4.756 4.550 -0.007 0.000 0.326 164 Y C -0.937 174.918 175.900 -0.075 0.000 1.020 164 Y CA -1.119 56.931 58.100 -0.083 0.000 1.136 164 Y CB 1.155 39.575 38.460 -0.066 0.000 1.157 164 Y HN 0.703 nan 8.280 nan 0.000 0.444 165 K N 4.652 124.695 120.400 -0.594 0.000 3.150 165 K HA -0.208 4.107 4.320 -0.007 0.000 0.267 165 K C 0.825 177.262 176.600 -0.273 0.000 1.028 165 K CA 1.035 57.029 56.287 -0.488 0.000 0.753 165 K CB -1.854 30.251 32.500 -0.659 0.000 1.288 165 K HN 1.583 nan 8.250 nan 0.000 0.473 166 G N -0.327 108.338 108.800 -0.225 0.000 2.155 166 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.257 166 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.257 166 G C -0.068 174.660 174.900 -0.288 0.000 0.983 166 G CA 0.846 45.807 45.100 -0.232 0.000 0.676 166 G HN 0.392 nan 8.290 nan 0.000 0.528 167 Q N -1.340 118.302 119.800 -0.262 0.000 2.377 167 Q HA 0.507 4.843 4.340 -0.007 0.000 0.271 167 Q C -0.494 175.397 176.000 -0.181 0.000 1.077 167 Q CA -0.832 54.850 55.803 -0.202 0.000 0.820 167 Q CB 1.252 29.956 28.738 -0.055 0.000 1.347 167 Q HN 0.401 nan 8.270 nan 0.000 0.444 168 W N 3.062 124.408 121.300 0.076 0.000 2.287 168 W HA 0.410 5.066 4.660 -0.007 0.000 0.313 168 W C 0.013 176.578 176.519 0.076 0.000 1.267 168 W CA -0.359 57.036 57.345 0.083 0.000 1.201 168 W CB 0.606 30.105 29.460 0.064 0.000 1.196 168 W HN 0.288 nan 8.180 nan 0.000 0.536 169 L N 3.003 124.449 121.223 0.371 0.000 2.323 169 L HA 0.547 4.883 4.340 -0.007 0.000 0.265 169 L C 0.582 177.566 176.870 0.189 0.000 1.012 169 L CA -1.338 53.636 54.840 0.223 0.000 0.820 169 L CB 1.354 43.508 42.059 0.160 0.000 1.334 169 L HN 0.439 nan 8.230 nan 0.000 0.427 170 S N 0.488 116.258 115.700 0.116 0.000 2.572 170 S HA 0.160 4.626 4.470 -0.007 0.000 0.267 170 S C 1.193 175.837 174.600 0.073 0.000 1.361 170 S CA 0.070 58.315 58.200 0.076 0.000 1.009 170 S CB 1.225 64.454 63.200 0.048 0.000 0.888 170 S HN 0.778 nan 8.310 nan 0.000 0.553 171 A N 1.934 124.788 122.820 0.056 0.000 1.908 171 A HA -0.064 4.252 4.320 -0.007 0.000 0.218 171 A C 2.468 180.069 177.584 0.029 0.000 1.181 171 A CA 2.163 54.230 52.037 0.050 0.000 0.627 171 A CB -2.045 16.979 19.000 0.039 0.000 0.818 171 A HN 1.166 nan 8.150 nan 0.000 0.445 172 T N -2.081 112.485 114.554 0.020 0.000 2.777 172 T HA -0.118 4.228 4.350 -0.007 0.000 0.266 172 T C 1.700 176.399 174.700 -0.002 0.000 1.040 172 T CA 1.377 63.481 62.100 0.007 0.000 1.141 172 T CB -0.356 68.515 68.868 0.006 0.000 0.868 172 T HN 0.583 nan 8.240 nan 0.000 0.444 173 E N 1.400 121.605 120.200 0.008 0.000 2.047 173 E HA -0.028 4.318 4.350 -0.007 0.000 0.191 173 E C 2.690 179.269 176.600 -0.035 0.000 0.987 173 E CA 0.965 57.362 56.400 -0.003 0.000 0.799 173 E CB -0.347 29.367 29.700 0.023 0.000 0.752 173 E HN 0.631 nan 8.360 nan 0.000 0.449 174 A N 1.389 124.202 122.820 -0.010 0.000 1.892 174 A HA -0.207 4.108 4.320 -0.007 0.000 0.218 174 A C 2.214 179.746 177.584 -0.087 0.000 1.188 174 A CA 1.252 53.262 52.037 -0.046 0.000 0.631 174 A CB -0.813 18.206 19.000 0.031 0.000 0.822 174 A HN 0.168 nan 8.150 nan 0.000 0.447 175 L N -0.924 120.272 121.223 -0.045 0.000 2.042 175 L HA -0.237 4.099 4.340 -0.007 0.000 0.210 175 L C 3.118 179.947 176.870 -0.067 0.000 1.076 175 L CA 1.136 55.947 54.840 -0.047 0.000 0.749 175 L CB -0.572 41.474 42.059 -0.022 0.000 0.893 175 L HN 0.473 nan 8.230 nan 0.000 0.432 176 A N -0.413 122.368 122.820 -0.065 0.000 1.933 176 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 176 A C 2.319 179.837 177.584 -0.110 0.000 1.175 176 A CA 1.688 53.684 52.037 -0.069 0.000 0.628 176 A CB -0.799 18.171 19.000 -0.051 0.000 0.814 176 A HN 0.207 nan 8.150 nan 0.000 0.444 177 V N -0.255 119.554 119.914 -0.174 0.000 2.332 177 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 177 V C 2.807 178.765 176.094 -0.227 0.000 1.055 177 V CA 1.937 64.067 62.300 -0.283 0.000 1.038 177 V CB -1.029 30.446 31.823 -0.580 0.000 0.651 177 V HN 0.603 nan 8.190 nan 0.000 0.450 178 A N -0.756 121.957 122.820 -0.179 0.000 2.238 178 A HA 0.392 4.708 4.320 -0.007 0.000 0.208 178 A C 1.890 179.424 177.584 -0.082 0.000 1.177 178 A CA 0.952 52.913 52.037 -0.127 0.000 0.804 178 A CB -0.566 18.372 19.000 -0.104 0.000 0.823 178 A HN 1.273 nan 8.150 nan 0.000 0.482 179 G N -1.332 107.422 108.800 -0.078 0.000 2.137 179 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.237 179 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.237 179 G C -0.039 174.837 174.900 -0.040 0.000 1.002 179 G CA 0.483 45.552 45.100 -0.052 0.000 0.702 179 G HN 0.495 nan 8.290 nan 0.000 0.515 180 L N -0.935 120.263 121.223 -0.043 0.000 2.304 180 L HA 0.850 5.186 4.340 -0.007 0.000 0.268 180 L C 0.423 177.278 176.870 -0.026 0.000 1.010 180 L CA -1.125 53.697 54.840 -0.030 0.000 0.813 180 L CB 1.583 43.626 42.059 -0.027 0.000 1.315 180 L HN 0.083 nan 8.230 nan 0.000 0.445 181 E N 0.166 120.356 120.200 -0.018 0.000 2.299 181 E HA 0.420 4.766 4.350 -0.007 0.000 0.265 181 E C -2.458 174.136 176.600 -0.009 0.000 0.911 181 E CA -1.950 54.442 56.400 -0.013 0.000 0.789 181 E CB 2.195 31.888 29.700 -0.011 0.000 1.246 181 E HN 0.313 nan 8.360 nan 0.000 0.427 182 P HA -0.022 nan 4.420 nan 0.000 0.264 182 P C -0.725 176.573 177.300 -0.004 0.000 1.183 182 P CA 0.508 63.606 63.100 -0.003 0.000 0.763 182 P CB 0.396 32.095 31.700 -0.001 0.000 0.807 183 L N 2.128 123.349 121.223 -0.003 0.000 2.360 183 L HA 0.390 4.726 4.340 -0.007 0.000 0.271 183 L C 0.581 177.448 176.870 -0.005 0.000 1.057 183 L CA -0.226 54.612 54.840 -0.004 0.000 0.803 183 L CB 1.318 43.375 42.059 -0.004 0.000 1.207 183 L HN 0.284 nan 8.230 nan 0.000 0.445 184 T N 3.267 117.818 114.554 -0.006 0.000 2.786 184 T HA 0.484 4.830 4.350 -0.007 0.000 0.283 184 T C -0.139 174.554 174.700 -0.010 0.000 0.992 184 T CA -0.459 61.637 62.100 -0.007 0.000 0.954 184 T CB 0.759 69.624 68.868 -0.005 0.000 0.934 184 T HN 0.245 nan 8.240 nan 0.000 0.440 185 L N 2.576 123.791 121.223 -0.014 0.000 2.418 185 L HA 0.700 5.035 4.340 -0.007 0.000 0.265 185 L C 0.788 177.645 176.870 -0.022 0.000 1.143 185 L CA -0.749 54.080 54.840 -0.019 0.000 0.809 185 L CB 0.540 42.586 42.059 -0.023 0.000 1.124 185 L HN 0.623 nan 8.230 nan 0.000 0.456 186 A N 1.565 124.370 122.820 -0.025 0.000 2.261 186 A HA 0.795 5.110 4.320 -0.007 0.000 0.323 186 A C -0.004 177.556 177.584 -0.040 0.000 1.107 186 A CA -0.411 51.608 52.037 -0.030 0.000 0.883 186 A CB 0.864 19.849 19.000 -0.026 0.000 1.251 186 A HN 0.794 nan 8.150 nan 0.000 0.502 187 A N -0.152 122.640 122.820 -0.047 0.000 2.603 187 A HA 0.358 4.674 4.320 -0.007 0.000 0.235 187 A C 1.155 178.704 177.584 -0.058 0.000 1.035 187 A CA 1.381 53.382 52.037 -0.060 0.000 0.755 187 A CB -0.443 18.521 19.000 -0.061 0.000 0.954 187 A HN 2.094 nan 8.150 nan 0.000 0.511 188 K N 0.375 120.734 120.400 -0.068 0.000 3.596 188 K HA -0.250 4.066 4.320 -0.007 0.000 0.295 188 K C 0.819 177.387 176.600 -0.052 0.000 1.230 188 K CA 2.600 58.847 56.287 -0.067 0.000 1.029 188 K CB -1.867 30.594 32.500 -0.066 0.000 1.303 188 K HN 0.827 nan 8.250 nan 0.000 0.442 189 E N -0.696 119.477 120.200 -0.045 0.000 2.107 189 E HA -0.040 4.306 4.350 -0.007 0.000 0.191 189 E C 2.002 178.580 176.600 -0.036 0.000 0.982 189 E CA 0.962 57.340 56.400 -0.035 0.000 0.809 189 E CB -0.280 29.402 29.700 -0.030 0.000 0.756 189 E HN 0.575 nan 8.360 nan 0.000 0.459 190 G N 1.829 110.602 108.800 -0.044 0.000 2.491 190 G HA2 -0.262 3.693 3.960 -0.007 0.000 0.218 190 G HA3 -0.262 3.693 3.960 -0.007 0.000 0.218 190 G C 1.617 176.479 174.900 -0.064 0.000 1.180 190 G CA 0.588 45.653 45.100 -0.058 0.000 0.774 190 G HN 0.089 nan 8.290 nan 0.000 0.562 191 L N 0.604 121.793 121.223 -0.057 0.000 2.093 191 L HA -0.033 4.303 4.340 -0.007 0.000 0.208 191 L C 3.428 180.277 176.870 -0.034 0.000 1.085 191 L CA 0.897 55.707 54.840 -0.051 0.000 0.755 191 L CB -0.401 41.627 42.059 -0.052 0.000 0.904 191 L HN 0.325 nan 8.230 nan 0.000 0.435 192 A N 0.057 122.857 122.820 -0.033 0.000 1.940 192 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 192 A C 2.236 179.814 177.584 -0.010 0.000 1.176 192 A CA 1.472 53.497 52.037 -0.020 0.000 0.631 192 A CB -0.564 18.424 19.000 -0.021 0.000 0.814 192 A HN 0.364 nan 8.150 nan 0.000 0.446 193 L N -0.822 120.394 121.223 -0.013 0.000 2.044 193 L HA -0.076 4.260 4.340 -0.007 0.000 0.205 193 L C 2.405 179.278 176.870 0.004 0.000 1.075 193 L CA 0.890 55.729 54.840 -0.001 0.000 0.747 193 L CB -0.349 41.708 42.059 -0.003 0.000 0.903 193 L HN 0.361 nan 8.230 nan 0.000 0.435 194 L N -1.150 120.069 121.223 -0.007 0.000 2.270 194 L HA -0.009 4.327 4.340 -0.007 0.000 0.210 194 L C 0.655 177.537 176.870 0.020 0.000 1.104 194 L CA 0.304 55.152 54.840 0.012 0.000 0.804 194 L CB -0.622 41.440 42.059 0.006 0.000 0.937 194 L HN 0.283 nan 8.230 nan 0.000 0.450 195 N N 0.029 118.734 118.700 0.008 0.000 2.467 195 N HA 0.427 5.162 4.740 -0.007 0.000 0.262 195 N C 0.213 175.726 175.510 0.005 0.000 1.234 195 N CA 0.534 53.590 53.050 0.010 0.000 0.952 195 N CB 0.865 39.356 38.487 0.008 0.000 1.158 195 N HN 0.199 nan 8.380 nan 0.000 0.463 196 G N -0.959 107.842 108.800 0.001 0.000 2.371 196 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.663 196 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.663 196 G C -0.113 174.775 174.900 -0.020 0.000 1.311 196 G CA -0.240 44.858 45.100 -0.004 0.000 0.985 196 G HN 0.574 nan 8.290 nan 0.000 0.566 197 T N -2.797 111.743 114.554 -0.023 0.000 3.228 197 T HA 0.377 4.723 4.350 -0.007 0.000 0.278 197 T C 1.449 176.117 174.700 -0.053 0.000 1.014 197 T CA 0.722 62.796 62.100 -0.044 0.000 0.904 197 T CB 0.747 69.598 68.868 -0.029 0.000 1.110 197 T HN 0.467 nan 8.240 nan 0.000 0.541 198 Q N 1.449 121.227 119.800 -0.038 0.000 2.119 198 Q HA 0.269 4.605 4.340 -0.007 0.000 0.201 198 Q C 2.579 178.547 176.000 -0.053 0.000 0.972 198 Q CA 1.726 57.515 55.803 -0.024 0.000 0.847 198 Q CB -0.542 28.198 28.738 0.005 0.000 0.903 198 Q HN 0.715 nan 8.270 nan 0.000 0.433 199 A N -0.017 122.736 122.820 -0.112 0.000 1.858 199 A HA -0.199 4.117 4.320 -0.007 0.000 0.216 199 A C 2.276 179.585 177.584 -0.459 0.000 1.190 199 A CA 1.714 53.599 52.037 -0.254 0.000 0.617 199 A CB -0.889 17.926 19.000 -0.309 0.000 0.827 199 A HN 0.301 nan 8.150 nan 0.000 0.443 200 S N -0.350 115.130 115.700 -0.367 0.000 2.368 200 S HA -0.188 4.278 4.470 -0.007 0.000 0.226 200 S C 2.083 176.608 174.600 -0.125 0.000 1.044 200 S CA 2.115 60.147 58.200 -0.279 0.000 1.062 200 S CB -0.679 62.421 63.200 -0.167 0.000 0.931 200 S HN 0.722 nan 8.310 nan 0.000 0.440 201 T N 2.070 116.576 114.554 -0.080 0.000 2.777 201 T HA -0.003 4.343 4.350 -0.007 0.000 0.266 201 T C 2.112 176.809 174.700 -0.004 0.000 1.040 201 T CA 1.160 63.238 62.100 -0.037 0.000 1.141 201 T CB -0.509 68.341 68.868 -0.029 0.000 0.868 201 T HN 0.462 nan 8.240 nan 0.000 0.444 202 A N 0.777 123.619 122.820 0.037 0.000 1.902 202 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 202 A C 2.060 179.796 177.584 0.253 0.000 1.181 202 A CA 1.348 53.457 52.037 0.120 0.000 0.623 202 A CB -0.929 18.175 19.000 0.175 0.000 0.818 202 A HN 0.486 nan 8.150 nan 0.000 0.443 203 Y N -0.332 120.043 120.300 0.125 0.000 2.181 203 Y HA -0.041 4.505 4.550 -0.007 0.000 0.288 203 Y C 2.923 178.946 175.900 0.206 0.000 1.146 203 Y CA 0.310 58.608 58.100 0.330 0.000 1.164 203 Y CB -1.191 37.402 38.460 0.222 0.000 0.982 203 Y HN 0.341 nan 8.280 nan 0.000 0.515 204 A N -0.433 122.493 122.820 0.175 0.000 1.970 204 A HA -0.036 4.280 4.320 -0.007 0.000 0.216 204 A C 2.328 179.826 177.584 -0.145 0.000 1.170 204 A CA 0.784 52.832 52.037 0.019 0.000 0.645 204 A CB -0.953 18.035 19.000 -0.021 0.000 0.816 204 A HN 0.421 nan 8.150 nan 0.000 0.447 205 L N -0.716 120.362 121.223 -0.242 0.000 2.093 205 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 205 L C 2.755 179.010 176.870 -1.024 0.000 1.085 205 L CA 1.658 56.113 54.840 -0.641 0.000 0.755 205 L CB -0.377 41.346 42.059 -0.560 0.000 0.904 205 L HN 0.522 nan 8.230 nan 0.000 0.435 206 R N 0.342 120.463 120.500 -0.631 0.000 2.081 206 R HA -0.132 4.204 4.340 -0.007 0.000 0.235 206 R C 2.229 178.100 176.300 -0.716 0.000 1.131 206 R CA 1.511 57.114 56.100 -0.829 0.000 0.960 206 R CB -0.602 29.296 30.300 -0.670 0.000 0.856 206 R HN 0.314 nan 8.270 nan 0.000 0.436 207 G N 1.782 110.460 108.800 -0.204 0.000 2.476 207 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.218 207 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.218 207 G C 1.350 176.202 174.900 -0.080 0.000 1.164 207 G CA 0.947 46.051 45.100 0.006 0.000 0.768 207 G HN 0.362 nan 8.290 nan 0.000 0.560 208 L N -0.329 120.747 121.223 -0.244 0.000 2.012 208 L HA 0.038 4.373 4.340 -0.007 0.000 0.210 208 L C 2.543 179.363 176.870 -0.083 0.000 1.073 208 L CA 1.744 56.462 54.840 -0.203 0.000 0.748 208 L CB -0.623 41.239 42.059 -0.328 0.000 0.891 208 L HN 0.158 nan 8.230 nan 0.000 0.431 209 F N -1.026 118.830 119.950 -0.156 0.000 2.134 209 F HA -0.194 4.329 4.527 -0.007 0.000 0.299 209 F C 2.397 178.236 175.800 0.065 0.000 1.097 209 F CA 0.966 58.896 58.000 -0.116 0.000 1.264 209 F CB -1.586 37.250 39.000 -0.274 0.000 1.001 209 F HN 0.093 nan 8.300 nan 0.000 0.479 210 Y N 0.355 120.743 120.300 0.147 0.000 2.128 210 Y HA -0.159 4.387 4.550 -0.007 0.000 0.284 210 Y C 2.641 178.601 175.900 0.100 0.000 1.154 210 Y CA 0.499 58.668 58.100 0.116 0.000 1.149 210 Y CB -1.619 36.908 38.460 0.113 0.000 0.976 210 Y HN 0.036 nan 8.280 nan 0.000 0.505 211 A N 0.089 123.061 122.820 0.252 0.000 1.948 211 A HA -0.246 4.070 4.320 -0.007 0.000 0.220 211 A C 2.179 179.860 177.584 0.161 0.000 1.177 211 A CA 2.028 54.167 52.037 0.169 0.000 0.636 211 A CB -0.698 18.365 19.000 0.106 0.000 0.815 211 A HN 0.564 nan 8.150 nan 0.000 0.449 212 E N -0.366 119.927 120.200 0.156 0.000 2.047 212 E HA -0.168 4.178 4.350 -0.007 0.000 0.191 212 E C 1.590 178.286 176.600 0.160 0.000 0.987 212 E CA 1.036 57.518 56.400 0.138 0.000 0.799 212 E CB -0.232 29.544 29.700 0.127 0.000 0.752 212 E HN 0.527 nan 8.360 nan 0.000 0.449 213 D N 0.914 121.409 120.400 0.158 0.000 2.116 213 D HA -0.176 4.460 4.640 -0.007 0.000 0.193 213 D C 2.059 178.404 176.300 0.075 0.000 0.998 213 D CA 1.022 55.089 54.000 0.111 0.000 0.836 213 D CB -0.241 40.641 40.800 0.136 0.000 0.951 213 D HN 0.159 nan 8.370 nan 0.000 0.449 214 L N -0.567 120.716 121.223 0.101 0.000 2.109 214 L HA -0.141 4.194 4.340 -0.007 0.000 0.207 214 L C 2.417 179.324 176.870 0.063 0.000 1.086 214 L CA 0.644 55.520 54.840 0.060 0.000 0.760 214 L CB -0.489 41.617 42.059 0.077 0.000 0.910 214 L HN 0.046 nan 8.230 nan 0.000 0.437 215 Y N 1.164 121.462 120.300 -0.004 0.000 2.097 215 Y HA -0.354 4.191 4.550 -0.007 0.000 0.282 215 Y C 2.553 178.407 175.900 -0.077 0.000 1.152 215 Y CA 1.674 59.757 58.100 -0.028 0.000 1.136 215 Y CB -0.275 38.173 38.460 -0.019 0.000 0.975 215 Y HN 0.099 nan 8.280 nan 0.000 0.498 216 A N 0.581 123.445 122.820 0.074 0.000 1.908 216 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 216 A C 2.408 179.870 177.584 -0.202 0.000 1.181 216 A CA 2.142 54.141 52.037 -0.065 0.000 0.627 216 A CB -1.594 17.406 19.000 0.001 0.000 0.818 216 A HN 0.666 nan 8.150 nan 0.000 0.445 217 A N -0.349 122.367 122.820 -0.173 0.000 1.930 217 A HA 0.200 4.516 4.320 -0.007 0.000 0.217 217 A C 2.460 179.888 177.584 -0.259 0.000 1.175 217 A CA 1.931 53.817 52.037 -0.252 0.000 0.627 217 A CB -0.886 17.978 19.000 -0.227 0.000 0.815 217 A HN 1.051 nan 8.150 nan 0.000 0.443 218 A N 0.067 122.755 122.820 -0.220 0.000 1.930 218 A HA -0.025 4.291 4.320 -0.007 0.000 0.217 218 A C 1.952 179.394 177.584 -0.236 0.000 1.175 218 A CA 1.525 53.450 52.037 -0.186 0.000 0.627 218 A CB -0.436 18.472 19.000 -0.153 0.000 0.815 218 A HN 0.410 nan 8.150 nan 0.000 0.443 219 I N 0.126 120.427 120.570 -0.449 0.000 2.179 219 I HA -0.211 3.955 4.170 -0.007 0.000 0.242 219 I C 2.909 178.830 176.117 -0.326 0.000 1.088 219 I CA 1.438 62.369 61.300 -0.614 0.000 1.357 219 I CB -1.786 35.672 38.000 -0.903 0.000 1.051 219 I HN 0.340 nan 8.210 nan 0.000 0.409 220 A N 0.143 122.791 122.820 -0.286 0.000 1.902 220 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 220 A C 2.601 180.105 177.584 -0.134 0.000 1.181 220 A CA 1.826 53.741 52.037 -0.203 0.000 0.623 220 A CB -1.142 17.709 19.000 -0.248 0.000 0.818 220 A HN 0.507 nan 8.150 nan 0.000 0.443 221 C N -1.123 118.079 119.300 -0.163 0.000 2.453 221 C HA 0.046 4.502 4.460 -0.007 0.000 0.277 221 C C 3.016 178.031 174.990 0.041 0.000 1.262 221 C CA 0.573 59.550 59.018 -0.068 0.000 1.718 221 C CB -1.567 26.126 27.740 -0.078 0.000 2.031 221 C HN 0.700 nan 8.230 nan 0.000 0.480 222 G N 0.349 109.197 108.800 0.081 0.000 2.450 222 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.220 222 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.220 222 G C 1.757 176.774 174.900 0.195 0.000 1.130 222 G CA 1.238 46.446 45.100 0.181 0.000 0.760 222 G HN 0.586 nan 8.290 nan 0.000 0.557 223 G N 0.923 109.840 108.800 0.196 0.000 2.404 223 G HA2 -0.122 3.833 3.960 -0.007 0.000 0.215 223 G HA3 -0.122 3.833 3.960 -0.007 0.000 0.215 223 G C 1.804 176.755 174.900 0.086 0.000 1.174 223 G CA 0.731 45.911 45.100 0.134 0.000 0.780 223 G HN 0.422 nan 8.290 nan 0.000 0.537 224 L N 0.819 122.089 121.223 0.078 0.000 2.042 224 L HA -0.101 4.235 4.340 -0.007 0.000 0.210 224 L C 3.193 180.109 176.870 0.077 0.000 1.076 224 L CA 1.286 56.178 54.840 0.087 0.000 0.749 224 L CB -0.400 41.738 42.059 0.132 0.000 0.893 224 L HN 0.161 nan 8.230 nan 0.000 0.432 225 S N -0.610 115.138 115.700 0.080 0.000 2.368 225 S HA -0.142 4.324 4.470 -0.007 0.000 0.225 225 S C 2.065 176.693 174.600 0.047 0.000 1.030 225 S CA 1.141 59.377 58.200 0.059 0.000 0.999 225 S CB -0.219 63.019 63.200 0.064 0.000 0.844 225 S HN 0.157 nan 8.310 nan 0.000 0.459 226 V N 2.244 122.199 119.914 0.068 0.000 2.332 226 V HA -0.174 3.942 4.120 -0.007 0.000 0.248 226 V C 2.541 178.664 176.094 0.048 0.000 1.055 226 V CA 1.627 63.970 62.300 0.071 0.000 1.038 226 V CB -0.544 31.355 31.823 0.127 0.000 0.651 226 V HN 0.444 nan 8.190 nan 0.000 0.450 227 E N 0.240 120.470 120.200 0.049 0.000 2.047 227 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 227 E C 2.398 178.997 176.600 -0.002 0.000 0.987 227 E CA 1.435 57.854 56.400 0.031 0.000 0.799 227 E CB -0.491 29.235 29.700 0.043 0.000 0.752 227 E HN 0.568 nan 8.360 nan 0.000 0.449 228 A N 1.415 124.237 122.820 0.004 0.000 1.940 228 A HA -0.153 4.163 4.320 -0.007 0.000 0.219 228 A C 2.342 179.897 177.584 -0.047 0.000 1.176 228 A CA 1.923 53.950 52.037 -0.017 0.000 0.631 228 A CB -0.511 18.482 19.000 -0.012 0.000 0.814 228 A HN 0.206 nan 8.150 nan 0.000 0.446 229 V N -3.881 116.006 119.914 -0.046 0.000 3.444 229 V HA 0.420 4.536 4.120 -0.007 0.000 0.308 229 V C 0.596 176.629 176.094 -0.102 0.000 1.371 229 V CA 0.157 62.418 62.300 -0.066 0.000 1.141 229 V CB -0.945 30.850 31.823 -0.045 0.000 1.037 229 V HN 0.450 nan 8.190 nan 0.000 0.433 230 L N 0.408 121.550 121.223 -0.135 0.000 3.548 230 L HA -0.148 4.188 4.340 -0.007 0.000 0.443 230 L C 1.009 177.809 176.870 -0.117 0.000 1.286 230 L CA 0.248 54.927 54.840 -0.268 0.000 0.863 230 L CB -1.994 39.725 42.059 -0.567 0.000 1.734 230 L HN 0.615 nan 8.230 nan 0.000 0.873 231 G N -0.226 108.567 108.800 -0.012 0.000 2.599 231 G HA2 0.400 4.356 3.960 -0.007 0.000 0.264 231 G HA3 0.400 4.356 3.960 -0.007 0.000 0.264 231 G C 0.232 175.192 174.900 0.101 0.000 1.200 231 G CA 0.486 45.611 45.100 0.042 0.000 0.896 231 G HN 0.209 nan 8.290 nan 0.000 0.536 232 S N -1.484 114.265 115.700 0.081 0.000 2.632 232 S HA 0.299 4.765 4.470 -0.007 0.000 0.271 232 S C 1.307 175.979 174.600 0.119 0.000 1.260 232 S CA -0.581 57.672 58.200 0.088 0.000 1.010 232 S CB 1.112 64.330 63.200 0.030 0.000 0.965 232 S HN 0.522 nan 8.310 nan 0.000 0.534 233 R N 1.177 121.771 120.500 0.156 0.000 2.290 233 R HA 0.166 4.502 4.340 -0.007 0.000 0.197 233 R C 2.177 178.587 176.300 0.184 0.000 0.913 233 R CA 0.407 56.687 56.100 0.299 0.000 1.040 233 R CB -0.083 30.369 30.300 0.253 0.000 0.992 233 R HN 0.567 nan 8.270 nan 0.000 0.500 234 S N 1.549 117.271 115.700 0.037 0.000 2.374 234 S HA -0.101 4.364 4.470 -0.007 0.000 0.227 234 S C -1.014 173.511 174.600 -0.124 0.000 1.037 234 S CA 1.312 59.499 58.200 -0.021 0.000 1.024 234 S CB -0.852 62.326 63.200 -0.036 0.000 0.861 234 S HN 0.213 nan 8.310 nan 0.000 0.456 235 P HA -0.077 nan 4.420 nan 0.000 0.220 235 P C 0.592 177.684 177.300 -0.346 0.000 1.144 235 P CA 0.990 63.812 63.100 -0.463 0.000 0.800 235 P CB -0.174 31.033 31.700 -0.822 0.000 0.772 236 F N -1.751 118.272 119.950 0.120 0.000 2.765 236 F HA 0.104 4.628 4.527 -0.006 0.000 0.302 236 F C 1.058 177.008 175.800 0.251 0.000 1.111 236 F CA -0.687 57.435 58.000 0.204 0.000 1.359 236 F CB -0.887 38.169 39.000 0.092 0.000 1.097 236 F HN -0.136 nan 8.300 nan 0.000 0.577 237 D N 1.405 121.944 120.400 0.232 0.000 2.520 237 D HA -0.021 4.615 4.640 -0.007 0.000 0.243 237 D C 1.463 177.858 176.300 0.159 0.000 1.160 237 D CA 0.499 54.582 54.000 0.137 0.000 0.877 237 D CB 1.260 42.073 40.800 0.022 0.000 1.150 237 D HN 0.260 nan 8.370 nan 0.000 0.494 238 A N 5.591 128.521 122.820 0.183 0.000 2.024 238 A HA -0.227 4.088 4.320 -0.007 0.000 0.220 238 A C 2.156 179.792 177.584 0.087 0.000 1.164 238 A CA 1.272 53.423 52.037 0.191 0.000 0.643 238 A CB -0.132 18.946 19.000 0.130 0.000 0.806 238 A HN 0.710 nan 8.150 nan 0.000 0.451 239 R N -0.671 119.838 120.500 0.016 0.000 2.115 239 R HA 0.031 4.367 4.340 -0.007 0.000 0.230 239 R C 1.885 178.128 176.300 -0.095 0.000 1.111 239 R CA 1.286 57.372 56.100 -0.023 0.000 0.976 239 R CB -0.432 29.854 30.300 -0.023 0.000 0.870 239 R HN 0.582 nan 8.270 nan 0.000 0.445 240 I N 0.211 120.647 120.570 -0.223 0.000 2.163 240 I HA -0.318 3.848 4.170 -0.007 0.000 0.243 240 I C 2.087 177.967 176.117 -0.396 0.000 1.085 240 I CA 1.380 62.440 61.300 -0.400 0.000 1.347 240 I CB -0.355 37.240 38.000 -0.676 0.000 1.044 240 I HN 0.278 nan 8.210 nan 0.000 0.408 241 H N 0.101 119.183 119.070 0.020 0.000 2.436 241 H HA -0.009 4.543 4.556 -0.007 0.000 0.294 241 H C 2.065 177.409 175.328 0.026 0.000 1.048 241 H CA 0.697 56.762 56.048 0.029 0.000 1.353 241 H CB -0.131 29.666 29.762 0.059 0.000 1.414 241 H HN 0.311 nan 8.280 nan 0.000 0.536 242 E N 1.211 121.467 120.200 0.093 0.000 2.077 242 E HA -0.079 4.267 4.350 -0.007 0.000 0.193 242 E C 2.378 178.994 176.600 0.026 0.000 0.989 242 E CA 0.937 57.371 56.400 0.057 0.000 0.800 242 E CB -0.202 29.522 29.700 0.041 0.000 0.746 242 E HN 0.419 nan 8.360 nan 0.000 0.452 243 A N 1.022 123.839 122.820 -0.004 0.000 1.969 243 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 243 A C 2.190 179.772 177.584 -0.004 0.000 1.169 243 A CA 1.434 53.463 52.037 -0.014 0.000 0.635 243 A CB -0.351 18.626 19.000 -0.038 0.000 0.810 243 A HN 0.099 nan 8.150 nan 0.000 0.445 244 R N -1.357 119.147 120.500 0.006 0.000 2.075 244 R HA 0.088 4.424 4.340 -0.007 0.000 0.226 244 R C 1.544 177.861 176.300 0.028 0.000 1.114 244 R CA 1.328 57.439 56.100 0.019 0.000 0.972 244 R CB -0.200 30.123 30.300 0.038 0.000 0.869 244 R HN 0.714 nan 8.270 nan 0.000 0.437 245 G N -0.158 108.667 108.800 0.042 0.000 2.194 245 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.236 245 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.236 245 G C -0.349 174.575 174.900 0.041 0.000 0.987 245 G CA -0.057 45.065 45.100 0.037 0.000 0.635 245 G HN 0.325 nan 8.290 nan 0.000 0.520 246 Q N 0.139 119.969 119.800 0.051 0.000 2.286 246 Q HA 0.406 4.742 4.340 -0.007 0.000 0.267 246 Q C 1.398 177.428 176.000 0.049 0.000 1.028 246 Q CA 0.100 55.931 55.803 0.045 0.000 0.901 246 Q CB 1.518 30.286 28.738 0.049 0.000 1.183 246 Q HN 0.505 nan 8.270 nan 0.000 0.392 247 R N 3.209 123.729 120.500 0.033 0.000 2.090 247 R HA -0.072 4.264 4.340 -0.007 0.000 0.228 247 R C 1.840 178.155 176.300 0.026 0.000 1.110 247 R CA 1.910 58.028 56.100 0.029 0.000 0.973 247 R CB -0.726 29.584 30.300 0.016 0.000 0.869 247 R HN 0.760 nan 8.270 nan 0.000 0.440 248 G N 0.229 109.041 108.800 0.021 0.000 2.446 248 G HA2 -0.365 3.590 3.960 -0.007 0.000 0.217 248 G HA3 -0.365 3.590 3.960 -0.007 0.000 0.217 248 G C 1.387 176.316 174.900 0.049 0.000 1.168 248 G CA 0.808 45.920 45.100 0.019 0.000 0.771 248 G HN 0.526 nan 8.290 nan 0.000 0.551 249 Q N -0.256 119.577 119.800 0.054 0.000 2.124 249 Q HA -0.033 4.303 4.340 -0.007 0.000 0.202 249 Q C 2.539 178.541 176.000 0.003 0.000 0.977 249 Q CA 0.996 56.827 55.803 0.046 0.000 0.850 249 Q CB -0.196 28.586 28.738 0.074 0.000 0.901 249 Q HN 0.570 nan 8.270 nan 0.000 0.429 250 I N 1.046 121.644 120.570 0.048 0.000 2.179 250 I HA -0.284 3.881 4.170 -0.007 0.000 0.242 250 I C 1.683 177.825 176.117 0.042 0.000 1.088 250 I CA 1.328 62.665 61.300 0.062 0.000 1.357 250 I CB -0.194 37.853 38.000 0.079 0.000 1.051 250 I HN 0.200 nan 8.210 nan 0.000 0.409 251 D N 0.098 120.521 120.400 0.040 0.000 2.144 251 D HA -0.136 4.500 4.640 -0.007 0.000 0.199 251 D C 2.222 178.556 176.300 0.057 0.000 0.984 251 D CA 1.402 55.424 54.000 0.037 0.000 0.834 251 D CB -0.332 40.478 40.800 0.018 0.000 0.955 251 D HN 0.271 nan 8.370 nan 0.000 0.465 252 T N 0.476 115.085 114.554 0.091 0.000 2.737 252 T HA -0.078 4.268 4.350 -0.007 0.000 0.265 252 T C 2.015 176.806 174.700 0.152 0.000 1.038 252 T CA 1.432 63.618 62.100 0.142 0.000 1.144 252 T CB -0.245 68.763 68.868 0.233 0.000 0.866 252 T HN 0.182 nan 8.240 nan 0.000 0.434 253 A N 1.443 124.330 122.820 0.111 0.000 1.933 253 A HA 0.153 4.469 4.320 -0.007 0.000 0.218 253 A C 2.632 180.310 177.584 0.157 0.000 1.175 253 A CA 1.809 53.949 52.037 0.172 0.000 0.628 253 A CB -1.077 17.778 19.000 -0.241 0.000 0.814 253 A HN 0.498 nan 8.150 nan 0.000 0.444 254 A N -0.868 122.002 122.820 0.083 0.000 1.908 254 A HA -0.222 4.094 4.320 -0.007 0.000 0.218 254 A C 2.320 179.908 177.584 0.008 0.000 1.181 254 A CA 1.809 53.880 52.037 0.057 0.000 0.627 254 A CB -1.332 17.694 19.000 0.043 0.000 0.818 254 A HN 0.604 nan 8.150 nan 0.000 0.445 255 C N -2.038 117.240 119.300 -0.037 0.000 2.429 255 C HA -0.055 4.400 4.460 -0.007 0.000 0.277 255 C C 2.411 177.263 174.990 -0.231 0.000 1.262 255 C CA 0.824 59.756 59.018 -0.143 0.000 1.733 255 C CB -1.692 25.925 27.740 -0.205 0.000 2.010 255 C HN 0.621 nan 8.230 nan 0.000 0.483 256 F N 1.312 121.128 119.950 -0.224 0.000 2.126 256 F HA -0.125 4.399 4.527 -0.006 0.000 0.299 256 F C 2.627 178.169 175.800 -0.431 0.000 1.096 256 F CA 1.527 59.244 58.000 -0.472 0.000 1.255 256 F CB -0.612 37.841 39.000 -0.912 0.000 0.997 256 F HN 0.175 nan 8.300 nan 0.000 0.479 257 R N -0.161 120.296 120.500 -0.071 0.000 2.081 257 R HA -0.205 4.131 4.340 -0.007 0.000 0.235 257 R C 1.856 178.137 176.300 -0.031 0.000 1.131 257 R CA 1.840 57.925 56.100 -0.024 0.000 0.960 257 R CB -0.834 29.502 30.300 0.061 0.000 0.856 257 R HN 0.312 nan 8.270 nan 0.000 0.436 258 D N 0.641 121.015 120.400 -0.042 0.000 2.097 258 D HA -0.130 4.506 4.640 -0.007 0.000 0.195 258 D C 1.896 178.163 176.300 -0.054 0.000 0.989 258 D CA 1.072 55.048 54.000 -0.041 0.000 0.827 258 D CB 0.079 40.850 40.800 -0.048 0.000 0.966 258 D HN 0.071 nan 8.370 nan 0.000 0.456 259 L N -0.188 120.981 121.223 -0.090 0.000 2.109 259 L HA -0.028 4.308 4.340 -0.007 0.000 0.207 259 L C 2.445 179.285 176.870 -0.051 0.000 1.086 259 L CA 0.603 55.394 54.840 -0.081 0.000 0.760 259 L CB -0.433 41.553 42.059 -0.122 0.000 0.910 259 L HN 0.226 nan 8.230 nan 0.000 0.437 260 L N -0.695 120.492 121.223 -0.060 0.000 2.202 260 L HA 0.169 4.504 4.340 -0.007 0.000 0.205 260 L C 1.254 178.123 176.870 -0.003 0.000 1.083 260 L CA 0.563 55.384 54.840 -0.032 0.000 0.790 260 L CB -0.396 41.623 42.059 -0.066 0.000 0.942 260 L HN 0.419 nan 8.230 nan 0.000 0.452 261 G N 0.077 108.875 108.800 -0.003 0.000 2.828 261 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.463 261 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.463 261 G C -0.168 174.755 174.900 0.038 0.000 1.394 261 G CA -0.069 45.041 45.100 0.017 0.000 0.862 261 G HN 0.163 nan 8.290 nan 0.000 0.540 262 D N 0.091 120.516 120.400 0.042 0.000 2.269 262 D HA 0.243 4.878 4.640 -0.007 0.000 0.208 262 D C 1.635 177.968 176.300 0.056 0.000 0.963 262 D CA 2.140 56.171 54.000 0.053 0.000 0.864 262 D CB 0.049 40.874 40.800 0.041 0.000 0.936 262 D HN 1.337 nan 8.370 nan 0.000 0.505 263 S N -2.130 113.600 115.700 0.050 0.000 2.688 263 S HA 0.494 4.960 4.470 -0.007 0.000 0.266 263 S C -0.906 173.723 174.600 0.048 0.000 1.061 263 S CA -0.780 57.453 58.200 0.055 0.000 0.844 263 S CB 1.485 64.712 63.200 0.045 0.000 1.103 263 S HN 0.079 nan 8.310 nan 0.000 0.471 264 S N -0.661 115.072 115.700 0.055 0.000 2.685 264 S HA 0.594 5.060 4.470 -0.007 0.000 0.282 264 S C 0.632 175.262 174.600 0.050 0.000 1.159 264 S CA -0.150 58.079 58.200 0.048 0.000 0.833 264 S CB 1.460 64.689 63.200 0.049 0.000 1.151 264 S HN 1.007 nan 8.310 nan 0.000 0.485 265 E N 0.156 120.381 120.200 0.042 0.000 2.070 265 E HA -0.154 4.192 4.350 -0.007 0.000 0.197 265 E C 1.628 178.260 176.600 0.054 0.000 1.004 265 E CA 1.973 58.397 56.400 0.041 0.000 0.805 265 E CB -0.338 29.380 29.700 0.031 0.000 0.744 265 E HN 0.517 nan 8.360 nan 0.000 0.451 266 V N 1.225 121.171 119.914 0.054 0.000 2.295 266 V HA -0.289 3.826 4.120 -0.007 0.000 0.246 266 V C 2.648 178.807 176.094 0.107 0.000 1.049 266 V CA 2.038 64.373 62.300 0.059 0.000 1.024 266 V CB -0.820 31.027 31.823 0.039 0.000 0.648 266 V HN 0.460 nan 8.190 nan 0.000 0.447 267 S N 0.053 115.827 115.700 0.122 0.000 2.402 267 S HA -0.084 4.382 4.470 -0.007 0.000 0.229 267 S C 1.860 176.597 174.600 0.227 0.000 1.021 267 S CA 1.326 59.656 58.200 0.217 0.000 0.974 267 S CB -0.600 62.698 63.200 0.164 0.000 0.800 267 S HN 0.533 nan 8.310 nan 0.000 0.484 268 L N 2.446 123.739 121.223 0.117 0.000 2.478 268 L HA 0.048 4.383 4.340 -0.007 0.000 0.223 268 L C 2.863 179.775 176.870 0.071 0.000 1.140 268 L CA 0.829 55.703 54.840 0.057 0.000 0.842 268 L CB -0.618 41.462 42.059 0.035 0.000 0.953 268 L HN 0.561 nan 8.230 nan 0.000 0.452 269 S N -0.217 115.560 115.700 0.129 0.000 2.440 269 S HA -0.195 4.271 4.470 -0.007 0.000 0.238 269 S C 0.707 175.407 174.600 0.167 0.000 1.010 269 S CA 0.532 58.804 58.200 0.121 0.000 0.972 269 S CB -0.760 62.502 63.200 0.103 0.000 0.774 269 S HN 0.708 nan 8.310 nan 0.000 0.501 270 H N -1.400 117.677 119.070 0.012 0.000 2.589 270 H HA 0.637 5.188 4.556 -0.008 0.000 0.335 270 H C 0.740 176.074 175.328 0.010 0.000 1.019 270 H CA -1.307 54.748 56.048 0.010 0.000 1.213 270 H CB 1.108 30.877 29.762 0.010 0.000 1.472 270 H HN -0.306 nan 8.280 nan 0.000 0.508 271 K N 2.880 123.241 120.400 -0.065 0.000 2.023 271 K HA -0.237 4.079 4.320 -0.007 0.000 0.227 271 K C -0.209 176.256 176.600 -0.224 0.000 1.054 271 K CA 1.573 57.794 56.287 -0.109 0.000 0.977 271 K CB -0.874 31.603 32.500 -0.038 0.000 0.733 271 K HN 0.757 nan 8.250 nan 0.000 0.451 272 N N -0.398 118.181 118.700 -0.201 0.000 2.499 272 N HA 0.275 5.011 4.740 -0.007 0.000 0.281 272 N C 0.271 175.532 175.510 -0.415 0.000 1.098 272 N CA 0.289 53.227 53.050 -0.187 0.000 0.979 272 N CB 1.501 39.973 38.487 -0.025 0.000 1.121 272 N HN 0.250 nan 8.380 nan 0.000 0.466 273 A N 1.270 123.940 122.820 -0.250 0.000 2.211 273 A HA 0.124 4.440 4.320 -0.007 0.000 0.208 273 A C 0.281 177.919 177.584 0.091 0.000 1.250 273 A CA 0.235 52.230 52.037 -0.070 0.000 0.935 273 A CB 0.223 19.167 19.000 -0.094 0.000 0.982 273 A HN 0.712 nan 8.150 nan 0.000 0.490 274 D N -1.206 119.212 120.400 0.029 0.000 2.448 274 D HA 0.086 4.721 4.640 -0.007 0.000 0.256 274 D C 1.398 177.711 176.300 0.021 0.000 1.108 274 D CA 0.413 54.430 54.000 0.028 0.000 0.848 274 D CB -0.079 40.725 40.800 0.006 0.000 1.281 274 D HN 0.277 nan 8.370 nan 0.000 0.509 275 K N 0.950 121.358 120.400 0.014 0.000 2.008 275 K HA -0.260 4.055 4.320 -0.007 0.000 0.231 275 K C 0.688 177.298 176.600 0.017 0.000 1.031 275 K CA 1.671 57.965 56.287 0.012 0.000 0.995 275 K CB -0.501 32.008 32.500 0.015 0.000 0.747 275 K HN 0.093 nan 8.250 nan 0.000 0.447 276 V N 1.614 121.546 119.914 0.030 0.000 2.924 276 V HA 0.019 4.134 4.120 -0.007 0.000 0.305 276 V C -0.183 175.921 176.094 0.016 0.000 1.073 276 V CA -0.376 61.937 62.300 0.022 0.000 1.098 276 V CB 1.503 33.342 31.823 0.026 0.000 1.000 276 V HN 0.407 nan 8.190 nan 0.000 0.484 277 Q N 3.134 122.938 119.800 0.008 0.000 2.288 277 Q HA 0.287 4.623 4.340 -0.007 0.000 0.254 277 Q C -0.804 175.200 176.000 0.007 0.000 0.932 277 Q CA -0.243 55.564 55.803 0.007 0.000 0.902 277 Q CB 1.199 29.941 28.738 0.008 0.000 1.203 277 Q HN 0.698 nan 8.270 nan 0.000 0.415 278 D N 3.222 123.627 120.400 0.008 0.000 2.264 278 D HA 0.343 4.979 4.640 -0.007 0.000 0.249 278 D C -2.113 174.206 176.300 0.031 0.000 1.070 278 D CA -1.494 52.511 54.000 0.008 0.000 0.912 278 D CB 0.744 41.539 40.800 -0.009 0.000 1.193 278 D HN 0.172 nan 8.370 nan 0.000 0.427 279 P HA 0.001 nan 4.420 nan 0.000 0.270 279 P C 0.818 178.208 177.300 0.150 0.000 1.223 279 P CA -0.206 62.908 63.100 0.022 0.000 0.785 279 P CB 0.441 32.135 31.700 -0.010 0.000 0.923 280 Y N 0.463 120.744 120.300 -0.031 0.000 2.165 280 Y HA -0.206 4.341 4.550 -0.005 0.000 0.286 280 Y C 2.552 178.434 175.900 -0.029 0.000 1.155 280 Y CA 1.752 59.833 58.100 -0.032 0.000 1.164 280 Y CB -1.914 36.536 38.460 -0.017 0.000 0.978 280 Y HN 0.362 nan 8.280 nan 0.000 0.513 281 S N -0.515 115.276 115.700 0.152 0.000 2.420 281 S HA -0.172 4.294 4.470 -0.007 0.000 0.237 281 S C 1.905 176.533 174.600 0.046 0.000 1.023 281 S CA 1.441 59.691 58.200 0.084 0.000 0.991 281 S CB -0.771 62.466 63.200 0.061 0.000 0.792 281 S HN 0.445 nan 8.310 nan 0.000 0.488 282 L N 0.159 121.398 121.223 0.027 0.000 2.356 282 L HA 0.291 4.627 4.340 -0.007 0.000 0.193 282 L C 2.912 179.713 176.870 -0.115 0.000 1.087 282 L CA 0.708 55.535 54.840 -0.023 0.000 0.817 282 L CB -0.468 41.584 42.059 -0.012 0.000 1.035 282 L HN 0.227 nan 8.230 nan 0.000 0.482 283 R N 0.007 120.455 120.500 -0.087 0.000 2.120 283 R HA -0.128 4.208 4.340 -0.007 0.000 0.234 283 R C 1.653 177.833 176.300 -0.200 0.000 1.123 283 R CA 1.592 57.592 56.100 -0.168 0.000 0.975 283 R CB -0.215 30.056 30.300 -0.048 0.000 0.866 283 R HN 0.370 nan 8.270 nan 0.000 0.446 284 C N 0.520 119.744 119.300 -0.127 0.000 2.780 284 C HA 0.248 4.704 4.460 -0.007 0.000 0.287 284 C C 1.716 176.671 174.990 -0.057 0.000 1.288 284 C CA -0.630 58.312 59.018 -0.127 0.000 1.713 284 C CB -0.415 27.221 27.740 -0.173 0.000 1.955 284 C HN 0.586 nan 8.230 nan 0.000 0.613 285 Q N 1.900 121.655 119.800 -0.074 0.000 2.096 285 Q HA -0.212 4.124 4.340 -0.007 0.000 0.208 285 Q C -0.539 175.525 176.000 0.107 0.000 0.993 285 Q CA 2.058 57.863 55.803 0.002 0.000 0.862 285 Q CB -0.740 27.903 28.738 -0.157 0.000 0.915 285 Q HN 0.513 nan 8.270 nan 0.000 0.416 286 P HA -0.162 nan 4.420 nan 0.000 0.216 286 P C 0.864 178.213 177.300 0.082 0.000 1.153 286 P CA 1.293 64.451 63.100 0.096 0.000 0.848 286 P CB 0.062 31.677 31.700 -0.140 0.000 0.787 287 Q N -0.787 119.047 119.800 0.057 0.000 2.050 287 Q HA -0.099 4.236 4.340 -0.007 0.000 0.202 287 Q C 2.158 178.194 176.000 0.060 0.000 0.980 287 Q CA 1.451 57.285 55.803 0.052 0.000 0.840 287 Q CB -1.381 27.360 28.738 0.005 0.000 0.898 287 Q HN 0.083 nan 8.270 nan 0.000 0.424 288 V N -0.198 119.754 119.914 0.062 0.000 2.302 288 V HA -0.183 3.933 4.120 -0.007 0.000 0.243 288 V C 2.018 178.183 176.094 0.119 0.000 1.036 288 V CA 1.320 63.666 62.300 0.077 0.000 1.020 288 V CB -0.427 31.436 31.823 0.068 0.000 0.657 288 V HN 0.402 nan 8.190 nan 0.000 0.453 289 M N 0.620 120.317 119.600 0.162 0.000 2.213 289 M HA -0.060 4.415 4.480 -0.007 0.000 0.263 289 M C 2.263 178.728 176.300 0.274 0.000 1.062 289 M CA 1.854 57.291 55.300 0.228 0.000 1.105 289 M CB -1.708 31.029 32.600 0.229 0.000 1.385 289 M HN 0.463 nan 8.290 nan 0.000 0.417 290 G N -0.058 108.860 108.800 0.198 0.000 2.402 290 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.216 290 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.216 290 G C 1.671 176.628 174.900 0.094 0.000 1.162 290 G CA 1.050 46.236 45.100 0.143 0.000 0.777 290 G HN 0.532 nan 8.290 nan 0.000 0.539 291 A N 0.004 122.875 122.820 0.085 0.000 1.933 291 A HA -0.078 4.238 4.320 -0.007 0.000 0.218 291 A C 2.568 180.186 177.584 0.057 0.000 1.175 291 A CA 1.782 53.855 52.037 0.058 0.000 0.628 291 A CB -0.950 18.081 19.000 0.051 0.000 0.814 291 A HN 0.424 nan 8.150 nan 0.000 0.444 292 C N -1.400 117.955 119.300 0.091 0.000 2.429 292 C HA -0.053 4.402 4.460 -0.007 0.000 0.277 292 C C 2.502 177.513 174.990 0.035 0.000 1.262 292 C CA 1.044 60.117 59.018 0.092 0.000 1.733 292 C CB -1.408 26.430 27.740 0.163 0.000 2.010 292 C HN 0.671 nan 8.230 nan 0.000 0.483 293 L N 1.163 122.389 121.223 0.006 0.000 2.012 293 L HA -0.144 4.192 4.340 -0.007 0.000 0.210 293 L C 2.524 179.327 176.870 -0.112 0.000 1.073 293 L CA 2.244 56.968 54.840 -0.194 0.000 0.748 293 L CB -1.292 40.619 42.059 -0.247 0.000 0.891 293 L HN 0.294 nan 8.230 nan 0.000 0.431 294 T N -0.833 113.695 114.554 -0.043 0.000 2.684 294 T HA -0.198 4.147 4.350 -0.007 0.000 0.267 294 T C 1.851 176.536 174.700 -0.026 0.000 1.036 294 T CA 1.409 63.491 62.100 -0.029 0.000 1.148 294 T CB -0.184 68.681 68.868 -0.004 0.000 0.863 294 T HN 0.353 nan 8.240 nan 0.000 0.436 295 Q N 0.846 120.639 119.800 -0.012 0.000 2.061 295 Q HA -0.111 4.225 4.340 -0.007 0.000 0.204 295 Q C 2.555 178.543 176.000 -0.021 0.000 0.984 295 Q CA 1.355 57.153 55.803 -0.008 0.000 0.846 295 Q CB -0.726 28.017 28.738 0.008 0.000 0.902 295 Q HN 0.647 nan 8.270 nan 0.000 0.421 296 L N -1.597 119.606 121.223 -0.035 0.000 2.217 296 L HA 0.021 4.356 4.340 -0.007 0.000 0.211 296 L C 2.193 179.031 176.870 -0.053 0.000 1.107 296 L CA 1.357 56.172 54.840 -0.043 0.000 0.783 296 L CB -0.489 41.540 42.059 -0.050 0.000 0.919 296 L HN -0.089 nan 8.230 nan 0.000 0.442 297 R N -0.024 120.438 120.500 -0.064 0.000 2.075 297 R HA -0.103 4.233 4.340 -0.007 0.000 0.232 297 R C 2.416 178.695 176.300 -0.035 0.000 1.126 297 R CA 1.879 57.947 56.100 -0.054 0.000 0.963 297 R CB -0.400 29.865 30.300 -0.059 0.000 0.858 297 R HN 0.569 nan 8.270 nan 0.000 0.435 298 Q N -0.357 119.426 119.800 -0.029 0.000 2.124 298 Q HA -0.110 4.226 4.340 -0.007 0.000 0.202 298 Q C 2.096 178.083 176.000 -0.022 0.000 0.977 298 Q CA 1.539 57.330 55.803 -0.021 0.000 0.850 298 Q CB -0.040 28.689 28.738 -0.016 0.000 0.901 298 Q HN 0.359 nan 8.270 nan 0.000 0.429 299 A N 0.887 123.691 122.820 -0.027 0.000 1.897 299 A HA -0.034 4.281 4.320 -0.007 0.000 0.215 299 A C 2.282 179.842 177.584 -0.039 0.000 1.181 299 A CA 1.336 53.354 52.037 -0.031 0.000 0.620 299 A CB -0.716 18.264 19.000 -0.034 0.000 0.821 299 A HN 0.380 nan 8.150 nan 0.000 0.443 300 A N -0.113 122.683 122.820 -0.041 0.000 1.933 300 A HA -0.203 4.112 4.320 -0.007 0.000 0.218 300 A C 2.044 179.613 177.584 -0.025 0.000 1.175 300 A CA 1.817 53.831 52.037 -0.038 0.000 0.628 300 A CB -0.534 18.450 19.000 -0.026 0.000 0.814 300 A HN 0.692 nan 8.150 nan 0.000 0.444 301 E N 0.050 120.238 120.200 -0.021 0.000 2.038 301 E HA -0.159 4.187 4.350 -0.007 0.000 0.195 301 E C 1.922 178.514 176.600 -0.013 0.000 1.000 301 E CA 1.807 58.199 56.400 -0.014 0.000 0.803 301 E CB -0.192 29.500 29.700 -0.013 0.000 0.750 301 E HN 0.323 nan 8.360 nan 0.000 0.448 302 V N 1.462 121.365 119.914 -0.017 0.000 2.295 302 V HA -0.263 3.852 4.120 -0.007 0.000 0.246 302 V C 2.573 178.656 176.094 -0.019 0.000 1.049 302 V CA 1.626 63.916 62.300 -0.016 0.000 1.024 302 V CB -0.454 31.359 31.823 -0.015 0.000 0.648 302 V HN 0.319 nan 8.190 nan 0.000 0.447 303 L N 0.245 121.449 121.223 -0.031 0.000 2.141 303 L HA -0.034 4.301 4.340 -0.007 0.000 0.209 303 L C 2.624 179.478 176.870 -0.026 0.000 1.094 303 L CA 1.508 56.324 54.840 -0.041 0.000 0.763 303 L CB -1.098 40.913 42.059 -0.080 0.000 0.908 303 L HN 0.465 nan 8.230 nan 0.000 0.437 304 G N 0.432 109.223 108.800 -0.015 0.000 2.418 304 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.217 304 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.217 304 G C 1.602 176.507 174.900 0.007 0.000 1.158 304 G CA 0.646 45.749 45.100 0.005 0.000 0.771 304 G HN 0.262 nan 8.290 nan 0.000 0.545 305 I N 0.345 120.915 120.570 0.001 0.000 2.226 305 I HA -0.139 4.026 4.170 -0.007 0.000 0.245 305 I C 2.673 178.790 176.117 0.001 0.000 1.100 305 I CA 1.449 62.750 61.300 0.002 0.000 1.374 305 I CB -0.071 37.928 38.000 -0.002 0.000 1.057 305 I HN 0.176 nan 8.210 nan 0.000 0.413 306 E N 1.115 121.313 120.200 -0.004 0.000 2.152 306 E HA -0.138 4.207 4.350 -0.007 0.000 0.192 306 E C 2.081 178.681 176.600 0.000 0.000 0.983 306 E CA 1.225 57.623 56.400 -0.005 0.000 0.818 306 E CB -0.099 29.595 29.700 -0.010 0.000 0.758 306 E HN 0.419 nan 8.360 nan 0.000 0.467 307 A N 0.469 123.291 122.820 0.004 0.000 2.070 307 A HA -0.122 4.194 4.320 -0.007 0.000 0.220 307 A C 1.671 179.269 177.584 0.024 0.000 1.159 307 A CA 1.392 53.438 52.037 0.016 0.000 0.656 307 A CB -0.306 18.710 19.000 0.027 0.000 0.800 307 A HN 0.196 nan 8.150 nan 0.000 0.453 308 N N -0.261 118.452 118.700 0.021 0.000 2.236 308 N HA 0.248 4.984 4.740 -0.007 0.000 0.196 308 N C 0.405 175.927 175.510 0.020 0.000 1.114 308 N CA 0.641 53.707 53.050 0.027 0.000 0.859 308 N CB 0.167 38.672 38.487 0.029 0.000 0.982 308 N HN 0.447 nan 8.380 nan 0.000 0.493 309 A N 0.543 123.368 122.820 0.008 0.000 2.386 309 A HA 0.312 4.627 4.320 -0.007 0.000 0.248 309 A C 0.410 177.987 177.584 -0.010 0.000 1.082 309 A CA -0.234 51.798 52.037 -0.009 0.000 0.789 309 A CB 0.545 19.537 19.000 -0.012 0.000 1.025 309 A HN -0.009 nan 8.150 nan 0.000 0.490 310 V N 2.581 122.465 119.914 -0.050 0.000 2.356 310 V HA 0.236 4.352 4.120 -0.007 0.000 0.258 310 V C 0.899 176.962 176.094 -0.052 0.000 1.065 310 V CA 0.777 63.041 62.300 -0.060 0.000 0.935 310 V CB 0.138 31.840 31.823 -0.201 0.000 1.061 310 V HN 1.007 nan 8.190 nan 0.000 0.484 311 S N 0.954 116.643 115.700 -0.018 0.000 2.629 311 S HA 0.146 4.612 4.470 -0.007 0.000 0.236 311 S C 0.288 174.886 174.600 -0.002 0.000 1.010 311 S CA -0.361 57.833 58.200 -0.010 0.000 0.981 311 S CB -0.090 63.108 63.200 -0.002 0.000 0.919 311 S HN 0.834 nan 8.310 nan 0.000 0.514 312 D N 1.836 122.233 120.400 -0.004 0.000 2.376 312 D HA 0.469 5.105 4.640 -0.007 0.000 0.268 312 D C -0.207 176.093 176.300 -0.001 0.000 1.252 312 D CA -0.415 53.584 54.000 -0.001 0.000 1.041 312 D CB 0.271 41.070 40.800 -0.002 0.000 1.109 312 D HN 0.193 nan 8.370 nan 0.000 0.552 313 N N -2.028 116.672 118.700 -0.000 0.000 2.555 313 N HA 0.363 5.099 4.740 -0.007 0.000 0.265 313 N C -2.921 172.576 175.510 -0.021 0.000 1.135 313 N CA -1.381 51.676 53.050 0.012 0.000 0.925 313 N CB 2.082 40.602 38.487 0.055 0.000 1.662 313 N HN 0.219 nan 8.380 nan 0.000 0.489 314 P HA 0.292 nan 4.420 nan 0.000 0.276 314 P C -0.755 176.524 177.300 -0.034 0.000 1.261 314 P CA -0.383 62.729 63.100 0.020 0.000 0.800 314 P CB 1.096 32.827 31.700 0.052 0.000 1.066 315 L N 0.427 121.614 121.223 -0.061 0.000 2.334 315 L HA 0.364 4.699 4.340 -0.007 0.000 0.277 315 L C 0.102 176.775 176.870 -0.329 0.000 1.075 315 L CA -1.106 53.590 54.840 -0.239 0.000 0.804 315 L CB 1.281 43.096 42.059 -0.406 0.000 1.174 315 L HN 0.071 nan 8.230 nan 0.000 0.438 316 V N 2.928 122.644 119.914 -0.330 0.000 2.350 316 V HA 0.244 4.360 4.120 -0.007 0.000 0.276 316 V C -0.487 175.408 176.094 -0.331 0.000 1.028 316 V CA -0.234 61.929 62.300 -0.228 0.000 0.860 316 V CB 0.917 32.675 31.823 -0.107 0.000 0.990 316 V HN 0.384 nan 8.190 nan 0.000 0.453 317 F N 3.614 123.636 119.950 0.120 0.000 2.344 317 F HA 0.507 5.030 4.527 -0.007 0.000 0.344 317 F C 1.368 177.197 175.800 0.049 0.000 1.140 317 F CA -0.471 57.600 58.000 0.119 0.000 1.256 317 F CB 0.800 39.877 39.000 0.127 0.000 1.573 317 F HN 0.589 nan 8.300 nan 0.000 0.547 318 A N 1.992 124.878 122.820 0.111 0.000 1.948 318 A HA -0.165 4.150 4.320 -0.007 0.000 0.220 318 A C 2.475 180.101 177.584 0.070 0.000 1.177 318 A CA 2.033 54.102 52.037 0.052 0.000 0.636 318 A CB -0.757 18.233 19.000 -0.018 0.000 0.815 318 A HN 0.650 nan 8.150 nan 0.000 0.449 319 A N -0.400 122.476 122.820 0.093 0.000 1.892 319 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 319 A C 1.889 179.516 177.584 0.071 0.000 1.188 319 A CA 2.174 54.255 52.037 0.074 0.000 0.631 319 A CB -0.428 18.626 19.000 0.089 0.000 0.822 319 A HN 0.533 nan 8.150 nan 0.000 0.447 320 E N -2.280 117.981 120.200 0.103 0.000 2.340 320 E HA 0.331 4.677 4.350 -0.007 0.000 0.194 320 E C 1.228 177.877 176.600 0.082 0.000 0.996 320 E CA 0.784 57.230 56.400 0.078 0.000 0.869 320 E CB 0.062 29.803 29.700 0.068 0.000 0.835 320 E HN 0.836 nan 8.360 nan 0.000 0.493 321 G N 0.854 109.716 108.800 0.103 0.000 2.132 321 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.234 321 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.234 321 G C -0.394 174.567 174.900 0.102 0.000 0.989 321 G CA 0.106 45.254 45.100 0.081 0.000 0.676 321 G HN 0.185 nan 8.290 nan 0.000 0.522 322 D N -0.240 120.259 120.400 0.165 0.000 2.225 322 D HA 0.587 5.222 4.640 -0.007 0.000 0.249 322 D C 0.077 176.503 176.300 0.210 0.000 1.052 322 D CA -0.031 54.088 54.000 0.199 0.000 0.909 322 D CB 1.987 42.944 40.800 0.262 0.000 1.186 322 D HN 0.093 nan 8.370 nan 0.000 0.431 323 V N 4.038 124.052 119.914 0.166 0.000 2.483 323 V HA 0.437 4.552 4.120 -0.007 0.000 0.297 323 V C 0.077 176.277 176.094 0.177 0.000 1.027 323 V CA -0.677 61.699 62.300 0.126 0.000 0.855 323 V CB 1.671 33.536 31.823 0.070 0.000 0.995 323 V HN 0.373 nan 8.190 nan 0.000 0.424 324 I N 2.787 123.478 120.570 0.201 0.000 2.608 324 I HA 0.449 4.615 4.170 -0.007 0.000 0.295 324 I C -0.083 176.153 176.117 0.198 0.000 1.049 324 I CA -0.462 60.976 61.300 0.230 0.000 1.063 324 I CB 2.372 40.570 38.000 0.330 0.000 1.248 324 I HN 0.571 nan 8.210 nan 0.000 0.424 325 S N 3.328 119.153 115.700 0.209 0.000 2.429 325 S HA 0.767 5.232 4.470 -0.007 0.000 0.302 325 S C -0.109 174.579 174.600 0.146 0.000 1.115 325 S CA -0.329 58.009 58.200 0.229 0.000 1.095 325 S CB 0.836 64.236 63.200 0.334 0.000 0.987 325 S HN 0.885 nan 8.310 nan 0.000 0.474 326 G N 2.155 111.032 108.800 0.130 0.000 3.176 326 G HA2 0.598 4.554 3.960 -0.007 0.000 0.272 326 G HA3 0.598 4.554 3.960 -0.007 0.000 0.272 326 G C 0.174 175.127 174.900 0.088 0.000 1.349 326 G CA -0.346 44.811 45.100 0.095 0.000 0.953 326 G HN 0.863 nan 8.290 nan 0.000 0.559 327 G N -0.417 108.426 108.800 0.072 0.000 4.044 327 G HA2 0.197 4.153 3.960 -0.007 0.000 0.297 327 G HA3 0.197 4.153 3.960 -0.007 0.000 0.297 327 G C 0.484 175.439 174.900 0.091 0.000 1.101 327 G CA -0.188 44.964 45.100 0.087 0.000 0.884 327 G HN 0.306 nan 8.290 nan 0.000 0.538 328 N N 0.922 119.661 118.700 0.066 0.000 2.512 328 N HA -0.041 4.694 4.740 -0.007 0.000 0.183 328 N C 2.290 177.835 175.510 0.058 0.000 1.073 328 N CA 0.850 53.931 53.050 0.051 0.000 0.911 328 N CB 0.104 38.603 38.487 0.020 0.000 0.964 328 N HN 0.329 nan 8.380 nan 0.000 0.447 329 G N -0.599 108.238 108.800 0.063 0.000 2.559 329 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 329 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 329 G C 0.510 175.437 174.900 0.046 0.000 1.126 329 G CA 0.239 45.363 45.100 0.041 0.000 0.778 329 G HN 0.353 nan 8.290 nan 0.000 0.543 330 H N 0.954 120.034 119.070 0.016 0.000 2.944 330 H HA 0.419 4.970 4.556 -0.007 0.000 0.278 330 H C 0.604 175.938 175.328 0.011 0.000 1.083 330 H CA 0.040 56.101 56.048 0.023 0.000 1.479 330 H CB 1.223 31.014 29.762 0.047 0.000 1.486 330 H HN 0.054 nan 8.280 nan 0.000 0.493 331 A N 4.472 127.334 122.820 0.070 0.000 2.476 331 A HA 0.026 4.342 4.320 -0.007 0.000 0.263 331 A C 1.930 179.592 177.584 0.131 0.000 1.342 331 A CA 0.005 52.081 52.037 0.065 0.000 0.926 331 A CB -0.270 18.707 19.000 -0.037 0.000 1.019 331 A HN 0.800 nan 8.150 nan 0.000 0.515 332 E N 1.671 122.080 120.200 0.348 0.000 2.086 332 E HA -0.181 4.165 4.350 -0.007 0.000 0.200 332 E C -0.614 176.048 176.600 0.103 0.000 1.012 332 E CA 2.500 59.044 56.400 0.241 0.000 0.812 332 E CB -0.577 29.257 29.700 0.223 0.000 0.743 332 E HN 0.492 nan 8.360 nan 0.000 0.453 333 P HA -0.138 nan 4.420 nan 0.000 0.216 333 P C 1.384 178.695 177.300 0.018 0.000 1.150 333 P CA 1.114 64.232 63.100 0.030 0.000 0.837 333 P CB 0.004 31.714 31.700 0.017 0.000 0.786 334 V N 0.703 120.628 119.914 0.017 0.000 2.358 334 V HA -0.178 3.938 4.120 -0.007 0.000 0.246 334 V C 2.811 178.903 176.094 -0.003 0.000 1.047 334 V CA 1.996 64.293 62.300 -0.004 0.000 1.035 334 V CB -1.763 30.049 31.823 -0.018 0.000 0.658 334 V HN 0.094 nan 8.190 nan 0.000 0.452 335 A N -0.208 122.618 122.820 0.011 0.000 1.908 335 A HA -0.252 4.064 4.320 -0.007 0.000 0.218 335 A C 2.259 179.853 177.584 0.017 0.000 1.181 335 A CA 2.341 54.386 52.037 0.012 0.000 0.627 335 A CB -0.489 18.529 19.000 0.030 0.000 0.818 335 A HN 0.500 nan 8.150 nan 0.000 0.445 336 M N -0.769 118.844 119.600 0.021 0.000 2.175 336 M HA -0.090 4.385 4.480 -0.007 0.000 0.264 336 M C 2.537 178.837 176.300 0.001 0.000 1.063 336 M CA 1.221 56.528 55.300 0.011 0.000 1.119 336 M CB -0.429 32.178 32.600 0.012 0.000 1.377 336 M HN 0.479 nan 8.290 nan 0.000 0.415 337 A N 0.626 123.444 122.820 -0.003 0.000 1.940 337 A HA -0.089 4.227 4.320 -0.007 0.000 0.219 337 A C 2.366 179.941 177.584 -0.014 0.000 1.176 337 A CA 2.025 54.054 52.037 -0.013 0.000 0.631 337 A CB -0.833 18.154 19.000 -0.022 0.000 0.814 337 A HN 0.498 nan 8.150 nan 0.000 0.446 338 A N -0.121 122.692 122.820 -0.011 0.000 1.872 338 A HA -0.129 4.187 4.320 -0.007 0.000 0.214 338 A C 1.780 179.367 177.584 0.004 0.000 1.187 338 A CA 1.697 53.728 52.037 -0.010 0.000 0.614 338 A CB -0.549 18.439 19.000 -0.019 0.000 0.826 338 A HN 0.432 nan 8.150 nan 0.000 0.442 339 D N 0.355 120.761 120.400 0.011 0.000 2.149 339 D HA -0.136 4.500 4.640 -0.007 0.000 0.198 339 D C 1.557 177.859 176.300 0.004 0.000 0.990 339 D CA 1.166 55.173 54.000 0.011 0.000 0.839 339 D CB -0.362 40.436 40.800 -0.003 0.000 0.948 339 D HN 0.358 nan 8.370 nan 0.000 0.460 340 N N 0.477 119.178 118.700 0.001 0.000 2.084 340 N HA -0.078 4.658 4.740 -0.007 0.000 0.190 340 N C 2.081 177.596 175.510 0.008 0.000 1.030 340 N CA 0.391 53.442 53.050 0.001 0.000 0.849 340 N CB -0.486 37.999 38.487 -0.004 0.000 1.012 340 N HN 0.246 nan 8.380 nan 0.000 0.423 341 L N 0.642 121.870 121.223 0.008 0.000 2.131 341 L HA -0.100 4.236 4.340 -0.007 0.000 0.210 341 L C 2.320 179.212 176.870 0.037 0.000 1.092 341 L CA 0.887 55.738 54.840 0.018 0.000 0.759 341 L CB -0.442 41.624 42.059 0.011 0.000 0.903 341 L HN 0.121 nan 8.230 nan 0.000 0.435 342 A N 0.373 123.214 122.820 0.034 0.000 1.908 342 A HA -0.189 4.126 4.320 -0.007 0.000 0.218 342 A C 2.225 179.835 177.584 0.044 0.000 1.181 342 A CA 1.512 53.575 52.037 0.044 0.000 0.627 342 A CB -0.679 18.345 19.000 0.040 0.000 0.818 342 A HN 0.389 nan 8.150 nan 0.000 0.445 343 L N -0.903 120.340 121.223 0.033 0.000 2.046 343 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 343 L C 3.087 179.986 176.870 0.048 0.000 1.077 343 L CA 1.115 55.976 54.840 0.035 0.000 0.747 343 L CB -0.757 41.317 42.059 0.025 0.000 0.896 343 L HN 0.435 nan 8.230 nan 0.000 0.432 344 A N 0.648 123.498 122.820 0.050 0.000 1.858 344 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 344 A C 2.233 179.866 177.584 0.082 0.000 1.190 344 A CA 1.590 53.667 52.037 0.066 0.000 0.617 344 A CB -0.686 18.349 19.000 0.059 0.000 0.827 344 A HN 0.333 nan 8.150 nan 0.000 0.443 345 I N -0.192 120.426 120.570 0.081 0.000 2.226 345 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 345 I C 2.969 179.133 176.117 0.078 0.000 1.100 345 I CA 1.019 62.373 61.300 0.090 0.000 1.374 345 I CB -0.369 37.691 38.000 0.099 0.000 1.057 345 I HN 0.367 nan 8.210 nan 0.000 0.413 346 A N 0.393 123.253 122.820 0.068 0.000 1.877 346 A HA -0.197 4.118 4.320 -0.007 0.000 0.216 346 A C 2.252 179.873 177.584 0.062 0.000 1.186 346 A CA 1.589 53.662 52.037 0.061 0.000 0.620 346 A CB -0.415 18.617 19.000 0.054 0.000 0.822 346 A HN 0.315 nan 8.150 nan 0.000 0.443 347 E N -0.245 119.993 120.200 0.065 0.000 2.208 347 E HA -0.042 4.303 4.350 -0.007 0.000 0.193 347 E C 1.925 178.570 176.600 0.075 0.000 0.988 347 E CA 0.574 57.014 56.400 0.067 0.000 0.828 347 E CB -0.325 29.415 29.700 0.066 0.000 0.763 347 E HN 0.733 nan 8.360 nan 0.000 0.478 348 I N 0.493 121.113 120.570 0.083 0.000 2.226 348 I HA -0.193 3.973 4.170 -0.007 0.000 0.245 348 I C 2.413 178.569 176.117 0.066 0.000 1.100 348 I CA 1.385 62.734 61.300 0.082 0.000 1.374 348 I CB -0.424 37.631 38.000 0.092 0.000 1.057 348 I HN 0.104 nan 8.210 nan 0.000 0.413 349 G N -0.610 108.228 108.800 0.064 0.000 2.408 349 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.217 349 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.217 349 G C 1.761 176.695 174.900 0.057 0.000 1.150 349 G CA 0.944 46.078 45.100 0.058 0.000 0.776 349 G HN 0.376 nan 8.290 nan 0.000 0.542 350 S N -0.181 115.553 115.700 0.057 0.000 2.370 350 S HA -0.098 4.368 4.470 -0.007 0.000 0.226 350 S C 2.324 176.959 174.600 0.058 0.000 1.033 350 S CA 1.389 59.622 58.200 0.055 0.000 1.011 350 S CB -0.258 62.975 63.200 0.055 0.000 0.852 350 S HN 0.181 nan 8.310 nan 0.000 0.457 351 L N 1.255 122.516 121.223 0.064 0.000 2.093 351 L HA 0.078 4.414 4.340 -0.007 0.000 0.208 351 L C 2.634 179.543 176.870 0.065 0.000 1.085 351 L CA 1.999 56.880 54.840 0.068 0.000 0.755 351 L CB -1.090 41.016 42.059 0.077 0.000 0.904 351 L HN 0.385 nan 8.230 nan 0.000 0.435 352 S N -0.977 114.762 115.700 0.064 0.000 2.356 352 S HA -0.239 4.227 4.470 -0.007 0.000 0.223 352 S C 2.085 176.724 174.600 0.064 0.000 1.032 352 S CA 1.472 59.711 58.200 0.064 0.000 1.005 352 S CB -0.413 62.822 63.200 0.060 0.000 0.867 352 S HN 0.556 nan 8.310 nan 0.000 0.449 353 E N 0.683 120.919 120.200 0.059 0.000 2.085 353 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 353 E C 2.184 178.815 176.600 0.051 0.000 0.994 353 E CA 0.871 57.304 56.400 0.056 0.000 0.801 353 E CB -0.139 29.591 29.700 0.049 0.000 0.743 353 E HN 0.306 nan 8.360 nan 0.000 0.453 354 R N 0.335 120.864 120.500 0.049 0.000 2.115 354 R HA 0.001 4.337 4.340 -0.007 0.000 0.230 354 R C 2.414 178.736 176.300 0.038 0.000 1.111 354 R CA 0.692 56.818 56.100 0.042 0.000 0.976 354 R CB -0.496 29.832 30.300 0.046 0.000 0.870 354 R HN 0.221 nan 8.270 nan 0.000 0.445 355 R N 0.096 120.624 120.500 0.046 0.000 2.096 355 R HA -0.012 4.324 4.340 -0.007 0.000 0.235 355 R C 2.353 178.674 176.300 0.035 0.000 1.127 355 R CA 1.136 57.261 56.100 0.041 0.000 0.968 355 R CB -0.345 29.987 30.300 0.054 0.000 0.861 355 R HN 0.176 nan 8.270 nan 0.000 0.440 356 I N 0.067 120.666 120.570 0.048 0.000 2.286 356 I HA -0.280 3.885 4.170 -0.007 0.000 0.248 356 I C 2.613 178.750 176.117 0.034 0.000 1.115 356 I CA 1.125 62.456 61.300 0.052 0.000 1.392 356 I CB -0.271 37.777 38.000 0.080 0.000 1.065 356 I HN 0.140 nan 8.210 nan 0.000 0.418 357 S N 0.905 116.625 115.700 0.032 0.000 2.368 357 S HA -0.180 4.286 4.470 -0.007 0.000 0.225 357 S C 2.114 176.708 174.600 -0.010 0.000 1.030 357 S CA 1.181 59.394 58.200 0.021 0.000 0.999 357 S CB -0.350 62.865 63.200 0.025 0.000 0.844 357 S HN 0.405 nan 8.310 nan 0.000 0.459 358 L N 0.842 122.059 121.223 -0.009 0.000 2.012 358 L HA -0.099 4.237 4.340 -0.007 0.000 0.210 358 L C 2.507 179.344 176.870 -0.055 0.000 1.073 358 L CA 1.779 56.603 54.840 -0.026 0.000 0.748 358 L CB -0.297 41.755 42.059 -0.011 0.000 0.891 358 L HN 0.420 nan 8.230 nan 0.000 0.431 359 M N -1.457 118.111 119.600 -0.053 0.000 2.374 359 M HA -0.191 4.284 4.480 -0.007 0.000 0.264 359 M C 1.831 178.049 176.300 -0.137 0.000 1.067 359 M CA 1.146 56.393 55.300 -0.089 0.000 1.103 359 M CB -0.137 32.415 32.600 -0.080 0.000 1.402 359 M HN 0.355 nan 8.290 nan 0.000 0.444 360 M N -0.867 118.656 119.600 -0.129 0.000 2.476 360 M HA 0.057 4.533 4.480 -0.007 0.000 0.262 360 M C 0.173 176.241 176.300 -0.387 0.000 1.111 360 M CA 0.667 55.834 55.300 -0.222 0.000 1.127 360 M CB -0.890 31.666 32.600 -0.073 0.000 1.376 360 M HN -0.011 nan 8.290 nan 0.000 0.465 361 D N 2.309 122.562 120.400 -0.244 0.000 2.365 361 D HA 0.083 4.719 4.640 -0.007 0.000 0.237 361 D C 1.140 177.298 176.300 -0.238 0.000 1.190 361 D CA 0.055 53.914 54.000 -0.236 0.000 0.867 361 D CB 0.898 41.635 40.800 -0.106 0.000 1.050 361 D HN 0.297 nan 8.370 nan 0.000 0.491 362 K N 2.714 122.903 120.400 -0.352 0.000 2.280 362 K HA -0.196 4.120 4.320 -0.007 0.000 0.202 362 K C 0.758 177.197 176.600 -0.269 0.000 1.047 362 K CA 1.212 57.305 56.287 -0.324 0.000 0.942 362 K CB -0.270 32.002 32.500 -0.380 0.000 0.739 362 K HN 0.521 nan 8.250 nan 0.000 0.457 363 H N -0.525 118.491 119.070 -0.090 0.000 2.547 363 H HA 0.151 4.704 4.556 -0.004 0.000 0.272 363 H C 1.607 176.898 175.328 -0.061 0.000 0.989 363 H CA 0.854 56.863 56.048 -0.065 0.000 1.214 363 H CB 0.266 29.994 29.762 -0.057 0.000 1.389 363 H HN 0.166 nan 8.280 nan 0.000 0.577 364 M N -0.882 118.725 119.600 0.012 0.000 2.470 364 M HA 0.077 4.552 4.480 -0.007 0.000 0.262 364 M C 1.927 178.205 176.300 -0.038 0.000 1.211 364 M CA 0.545 55.840 55.300 -0.009 0.000 1.125 364 M CB 0.318 32.908 32.600 -0.017 0.000 1.480 364 M HN 0.205 nan 8.290 nan 0.000 0.541 365 S N -0.334 115.325 115.700 -0.068 0.000 2.503 365 S HA 0.033 4.499 4.470 -0.007 0.000 0.217 365 S C 0.897 175.452 174.600 -0.074 0.000 0.999 365 S CA 0.009 58.163 58.200 -0.077 0.000 0.914 365 S CB -0.108 63.027 63.200 -0.107 0.000 0.782 365 S HN 0.530 nan 8.310 nan 0.000 0.520 366 Q N 0.305 120.065 119.800 -0.068 0.000 2.481 366 Q HA -0.140 4.195 4.340 -0.007 0.000 0.272 366 Q C -0.898 175.061 176.000 -0.067 0.000 1.157 366 Q CA 0.717 56.484 55.803 -0.060 0.000 0.935 366 Q CB -1.860 26.843 28.738 -0.057 0.000 1.338 366 Q HN 0.632 nan 8.270 nan 0.000 0.494 367 L N -0.690 120.482 121.223 -0.085 0.000 2.327 367 L HA 0.625 4.961 4.340 -0.007 0.000 0.258 367 L C -2.142 174.669 176.870 -0.098 0.000 1.024 367 L CA -2.494 52.296 54.840 -0.084 0.000 0.825 367 L CB 1.565 43.566 42.059 -0.097 0.000 1.386 367 L HN -0.189 nan 8.230 nan 0.000 0.417 368 P HA 0.114 nan 4.420 nan 0.000 0.267 368 P C -2.588 174.638 177.300 -0.123 0.000 1.200 368 P CA -1.095 61.965 63.100 -0.068 0.000 0.772 368 P CB -0.506 31.187 31.700 -0.011 0.000 0.855 369 P HA -0.038 nan 4.420 nan 0.000 0.262 369 P C -0.085 177.118 177.300 -0.161 0.000 1.182 369 P CA 0.511 63.417 63.100 -0.324 0.000 0.761 369 P CB -0.330 31.228 31.700 -0.237 0.000 0.795 370 F N 1.200 121.123 119.950 -0.045 0.000 3.048 370 F HA -0.209 4.314 4.527 -0.007 0.000 0.287 370 F C 0.967 176.742 175.800 -0.041 0.000 0.796 370 F CA 0.231 58.220 58.000 -0.018 0.000 1.111 370 F CB -2.385 36.626 39.000 0.018 0.000 1.320 370 F HN 0.137 nan 8.300 nan 0.000 0.430 371 L N -2.248 118.949 121.223 -0.042 0.000 4.040 371 L HA -0.202 4.134 4.340 -0.007 0.000 0.410 371 L C 0.085 176.956 176.870 0.002 0.000 1.187 371 L CA 0.974 55.723 54.840 -0.151 0.000 0.956 371 L CB -1.976 39.744 42.059 -0.564 0.000 2.022 371 L HN 0.411 nan 8.230 nan 0.000 0.897 372 V N -4.051 115.929 119.914 0.110 0.000 2.925 372 V HA 0.773 4.889 4.120 -0.007 0.000 0.311 372 V C 0.367 176.546 176.094 0.142 0.000 1.104 372 V CA -1.159 61.249 62.300 0.181 0.000 0.954 372 V CB 2.399 34.389 31.823 0.279 0.000 1.022 372 V HN 0.194 nan 8.190 nan 0.000 0.427 373 E N 2.047 122.334 120.200 0.146 0.000 2.283 373 E HA 0.450 4.796 4.350 -0.007 0.000 0.267 373 E C -0.613 176.052 176.600 0.110 0.000 1.045 373 E CA -0.556 55.909 56.400 0.109 0.000 0.884 373 E CB 0.555 30.314 29.700 0.097 0.000 1.106 373 E HN 0.831 nan 8.360 nan 0.000 0.408 374 N N 0.176 118.927 118.700 0.084 0.000 2.815 374 N HA -0.135 4.601 4.740 -0.007 0.000 0.248 374 N C 0.805 176.366 175.510 0.086 0.000 1.110 374 N CA 0.811 53.906 53.050 0.075 0.000 0.699 374 N CB -1.948 36.583 38.487 0.073 0.000 1.040 374 N HN 0.856 nan 8.380 nan 0.000 0.555 375 G N 0.007 108.861 108.800 0.091 0.000 2.499 375 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.221 375 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.221 375 G C 1.560 176.514 174.900 0.091 0.000 1.109 375 G CA 1.271 46.437 45.100 0.109 0.000 0.749 375 G HN 0.585 nan 8.290 nan 0.000 0.568 376 G N -0.048 108.793 108.800 0.068 0.000 2.442 376 G HA2 -0.076 3.879 3.960 -0.007 0.000 0.219 376 G HA3 -0.076 3.879 3.960 -0.007 0.000 0.219 376 G C 1.386 176.316 174.900 0.050 0.000 1.141 376 G CA 1.410 46.543 45.100 0.054 0.000 0.763 376 G HN 0.402 nan 8.290 nan 0.000 0.554 377 V N 0.178 120.124 119.914 0.054 0.000 3.556 377 V HA 0.197 4.312 4.120 -0.007 0.000 0.287 377 V C 0.131 176.262 176.094 0.061 0.000 1.422 377 V CA -0.307 62.021 62.300 0.047 0.000 1.038 377 V CB 0.064 31.911 31.823 0.040 0.000 0.850 377 V HN 0.212 nan 8.190 nan 0.000 0.437 378 N N 0.122 118.874 118.700 0.087 0.000 2.399 378 N HA 0.333 5.069 4.740 -0.007 0.000 0.295 378 N C 0.440 176.015 175.510 0.109 0.000 1.048 378 N CA -0.109 53.013 53.050 0.121 0.000 0.886 378 N CB 2.122 40.713 38.487 0.174 0.000 1.185 378 N HN -0.013 nan 8.380 nan 0.000 0.487 379 S N 0.499 116.248 115.700 0.083 0.000 2.503 379 S HA 0.144 4.610 4.470 -0.007 0.000 0.217 379 S C 1.389 175.983 174.600 -0.009 0.000 0.999 379 S CA 0.273 58.450 58.200 -0.039 0.000 0.914 379 S CB 0.060 63.195 63.200 -0.109 0.000 0.782 379 S HN 0.930 nan 8.310 nan 0.000 0.520 380 G N 2.058 110.944 108.800 0.143 0.000 2.622 380 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.307 380 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.307 380 G C 0.363 175.229 174.900 -0.057 0.000 1.226 380 G CA 0.674 45.826 45.100 0.086 0.000 0.997 380 G HN 0.397 nan 8.290 nan 0.000 0.551 381 F N 1.279 121.130 119.950 -0.165 0.000 2.811 381 F HA 0.362 4.885 4.527 -0.007 0.000 0.301 381 F C 2.645 178.276 175.800 -0.282 0.000 1.151 381 F CA 1.209 59.054 58.000 -0.258 0.000 1.412 381 F CB -0.168 38.800 39.000 -0.054 0.000 1.113 381 F HN 0.374 nan 8.300 nan 0.000 0.579 382 M N -0.347 119.146 119.600 -0.178 0.000 2.106 382 M HA -0.260 4.216 4.480 -0.007 0.000 0.259 382 M C 1.625 177.761 176.300 -0.273 0.000 1.068 382 M CA 1.873 56.939 55.300 -0.391 0.000 1.100 382 M CB -0.077 31.975 32.600 -0.914 0.000 1.351 382 M HN 0.016 nan 8.290 nan 0.000 0.404 383 I N 0.033 120.401 120.570 -0.336 0.000 2.852 383 I HA -0.007 4.159 4.170 -0.007 0.000 0.264 383 I C 2.645 178.574 176.117 -0.314 0.000 1.179 383 I CA 0.983 62.120 61.300 -0.273 0.000 1.480 383 I CB -1.983 35.876 38.000 -0.236 0.000 1.111 383 I HN 0.287 nan 8.210 nan 0.000 0.441 384 A N 0.623 123.112 122.820 -0.552 0.000 1.940 384 A HA -0.285 4.030 4.320 -0.007 0.000 0.219 384 A C 2.346 179.827 177.584 -0.171 0.000 1.176 384 A CA 2.048 53.791 52.037 -0.489 0.000 0.631 384 A CB -0.748 17.748 19.000 -0.840 0.000 0.814 384 A HN 0.544 nan 8.150 nan 0.000 0.446 385 Q N -0.215 119.532 119.800 -0.089 0.000 2.084 385 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 385 Q C 1.888 177.884 176.000 -0.007 0.000 0.978 385 Q CA 2.013 57.824 55.803 0.014 0.000 0.844 385 Q CB -0.227 28.563 28.738 0.086 0.000 0.898 385 Q HN 0.411 nan 8.270 nan 0.000 0.426 386 V N 0.609 120.497 119.914 -0.044 0.000 2.407 386 V HA -0.235 3.880 4.120 -0.007 0.000 0.248 386 V C 2.274 178.350 176.094 -0.029 0.000 1.055 386 V CA 2.099 64.379 62.300 -0.033 0.000 1.049 386 V CB -0.861 30.930 31.823 -0.053 0.000 0.662 386 V HN 0.462 nan 8.190 nan 0.000 0.455 387 T N 0.450 114.972 114.554 -0.052 0.000 2.746 387 T HA -0.174 4.171 4.350 -0.007 0.000 0.267 387 T C 2.074 176.771 174.700 -0.006 0.000 1.039 387 T CA 1.684 63.764 62.100 -0.033 0.000 1.142 387 T CB -0.408 68.429 68.868 -0.053 0.000 0.866 387 T HN 0.580 nan 8.240 nan 0.000 0.444 388 A N 1.336 124.158 122.820 0.002 0.000 1.933 388 A HA 0.128 4.444 4.320 -0.007 0.000 0.218 388 A C 2.627 180.227 177.584 0.027 0.000 1.175 388 A CA 1.858 53.912 52.037 0.027 0.000 0.628 388 A CB -1.047 17.980 19.000 0.046 0.000 0.814 388 A HN 0.511 nan 8.150 nan 0.000 0.444 389 A N -0.125 122.707 122.820 0.021 0.000 1.902 389 A HA 0.154 4.469 4.320 -0.007 0.000 0.217 389 A C 2.501 180.096 177.584 0.019 0.000 1.181 389 A CA 2.073 54.123 52.037 0.023 0.000 0.623 389 A CB -0.991 18.021 19.000 0.020 0.000 0.818 389 A HN 1.048 nan 8.150 nan 0.000 0.443 390 A N -0.123 122.705 122.820 0.013 0.000 1.877 390 A HA -0.058 4.258 4.320 -0.007 0.000 0.216 390 A C 2.183 179.779 177.584 0.019 0.000 1.186 390 A CA 1.530 53.575 52.037 0.013 0.000 0.620 390 A CB -0.628 18.376 19.000 0.007 0.000 0.822 390 A HN 0.479 nan 8.150 nan 0.000 0.443 391 L N -0.847 120.389 121.223 0.022 0.000 2.017 391 L HA -0.204 4.132 4.340 -0.007 0.000 0.208 391 L C 3.139 180.029 176.870 0.033 0.000 1.073 391 L CA 1.194 56.051 54.840 0.028 0.000 0.745 391 L CB -0.707 41.370 42.059 0.031 0.000 0.894 391 L HN 0.441 nan 8.230 nan 0.000 0.432 392 A N -0.639 122.202 122.820 0.035 0.000 1.902 392 A HA -0.253 4.062 4.320 -0.007 0.000 0.217 392 A C 2.559 180.164 177.584 0.035 0.000 1.181 392 A CA 2.148 54.208 52.037 0.038 0.000 0.623 392 A CB -0.762 18.262 19.000 0.040 0.000 0.818 392 A HN 0.402 nan 8.150 nan 0.000 0.443 393 S N -0.706 115.011 115.700 0.030 0.000 2.382 393 S HA -0.203 4.262 4.470 -0.007 0.000 0.228 393 S C 1.899 176.515 174.600 0.028 0.000 1.027 393 S CA 1.602 59.818 58.200 0.027 0.000 0.991 393 S CB -0.411 62.802 63.200 0.021 0.000 0.823 393 S HN 0.629 nan 8.310 nan 0.000 0.469 394 E N 0.577 120.794 120.200 0.028 0.000 2.130 394 E HA -0.158 4.187 4.350 -0.007 0.000 0.196 394 E C 1.590 178.211 176.600 0.035 0.000 0.998 394 E CA 1.193 57.610 56.400 0.029 0.000 0.806 394 E CB -0.173 29.545 29.700 0.030 0.000 0.738 394 E HN 0.490 nan 8.360 nan 0.000 0.459 395 N N 0.583 119.307 118.700 0.040 0.000 2.453 395 N HA -0.098 4.637 4.740 -0.007 0.000 0.183 395 N C 1.264 176.801 175.510 0.046 0.000 1.041 395 N CA 0.694 53.772 53.050 0.046 0.000 0.900 395 N CB 0.055 38.572 38.487 0.050 0.000 0.961 395 N HN 0.185 nan 8.380 nan 0.000 0.443 396 K N 0.642 121.067 120.400 0.041 0.000 2.001 396 K HA 0.022 4.338 4.320 -0.007 0.000 0.208 396 K C 2.036 178.664 176.600 0.046 0.000 1.048 396 K CA 1.262 57.574 56.287 0.041 0.000 0.932 396 K CB -0.129 32.392 32.500 0.035 0.000 0.715 396 K HN 0.083 nan 8.250 nan 0.000 0.437 397 A N 1.631 124.473 122.820 0.037 0.000 1.902 397 A HA -0.123 4.193 4.320 -0.007 0.000 0.217 397 A C 2.139 179.755 177.584 0.053 0.000 1.181 397 A CA 1.260 53.317 52.037 0.033 0.000 0.623 397 A CB -0.738 18.268 19.000 0.012 0.000 0.818 397 A HN 0.173 nan 8.150 nan 0.000 0.443 398 L N 0.753 122.008 121.223 0.054 0.000 2.265 398 L HA -0.162 4.173 4.340 -0.007 0.000 0.215 398 L C 2.714 179.632 176.870 0.080 0.000 1.117 398 L CA 1.327 56.209 54.840 0.069 0.000 0.782 398 L CB -0.344 41.752 42.059 0.060 0.000 0.914 398 L HN 0.618 nan 8.230 nan 0.000 0.441 399 S N -2.250 113.492 115.700 0.069 0.000 2.561 399 S HA -0.155 4.311 4.470 -0.007 0.000 0.225 399 S C 0.864 175.489 174.600 0.041 0.000 0.977 399 S CA -0.176 58.057 58.200 0.055 0.000 0.926 399 S CB -0.625 62.601 63.200 0.045 0.000 0.769 399 S HN 0.472 nan 8.310 nan 0.000 0.533 400 H N 4.571 123.617 119.070 -0.039 0.000 3.034 400 H HA 0.242 4.793 4.556 -0.008 0.000 0.324 400 H C -2.394 172.854 175.328 -0.132 0.000 1.015 400 H CA -0.942 55.055 56.048 -0.085 0.000 1.429 400 H CB 0.488 30.180 29.762 -0.118 0.000 1.429 400 H HN 0.219 nan 8.280 nan 0.000 0.585 401 P HA -0.006 nan 4.420 nan 0.000 0.271 401 P C 0.067 177.201 177.300 -0.276 0.000 1.216 401 P CA 0.204 63.123 63.100 -0.300 0.000 0.771 401 P CB 0.857 32.384 31.700 -0.288 0.000 0.864 402 H N 1.009 120.047 119.070 -0.053 0.000 2.520 402 H HA -0.023 4.529 4.556 -0.007 0.000 0.279 402 H C 1.842 177.153 175.328 -0.028 0.000 0.990 402 H CA 1.383 57.419 56.048 -0.020 0.000 1.288 402 H CB 0.053 29.800 29.762 -0.025 0.000 1.446 402 H HN 0.491 nan 8.280 nan 0.000 0.538 403 S N 1.244 116.987 115.700 0.073 0.000 2.547 403 S HA -0.073 4.393 4.470 -0.007 0.000 0.235 403 S C 1.927 176.552 174.600 0.041 0.000 0.980 403 S CA 0.849 59.080 58.200 0.052 0.000 0.941 403 S CB -0.906 62.320 63.200 0.043 0.000 0.763 403 S HN 0.263 nan 8.310 nan 0.000 0.532 404 V N -1.818 118.100 119.914 0.006 0.000 3.649 404 V HA 0.340 4.455 4.120 -0.007 0.000 0.275 404 V C 0.180 176.290 176.094 0.028 0.000 1.281 404 V CA 0.047 62.355 62.300 0.014 0.000 1.143 404 V CB -0.756 31.050 31.823 -0.028 0.000 0.892 404 V HN 0.248 nan 8.190 nan 0.000 0.441 405 D N 0.282 120.694 120.400 0.020 0.000 2.268 405 D HA 0.694 5.330 4.640 -0.007 0.000 0.249 405 D C -0.529 175.747 176.300 -0.039 0.000 1.008 405 D CA 0.119 54.126 54.000 0.011 0.000 0.939 405 D CB 2.099 42.915 40.800 0.026 0.000 1.170 405 D HN 0.330 nan 8.370 nan 0.000 0.468 406 S N 1.058 116.727 115.700 -0.052 0.000 2.580 406 S HA 0.541 5.007 4.470 -0.007 0.000 0.281 406 S C -2.121 172.443 174.600 -0.060 0.000 1.129 406 S CA -0.712 57.414 58.200 -0.123 0.000 0.862 406 S CB 0.216 63.232 63.200 -0.307 0.000 1.090 406 S HN 0.376 nan 8.310 nan 0.000 0.451 407 L N 3.476 124.660 121.223 -0.064 0.000 2.408 407 L HA 0.579 4.915 4.340 -0.007 0.000 0.268 407 L C -2.453 174.398 176.870 -0.032 0.000 0.986 407 L CA -2.136 52.684 54.840 -0.033 0.000 0.820 407 L CB 2.456 44.498 42.059 -0.028 0.000 1.303 407 L HN 0.462 nan 8.230 nan 0.000 0.411 408 P HA 0.186 nan 4.420 nan 0.000 0.271 408 P C -0.587 176.705 177.300 -0.014 0.000 1.216 408 P CA -0.240 62.860 63.100 -0.001 0.000 0.771 408 P CB 0.852 32.559 31.700 0.013 0.000 0.864 409 T N -1.859 112.684 114.554 -0.019 0.000 2.905 409 T HA 0.449 4.795 4.350 -0.007 0.000 0.283 409 T C -0.320 174.365 174.700 -0.025 0.000 1.031 409 T CA -0.919 61.163 62.100 -0.029 0.000 1.002 409 T CB 0.158 68.998 68.868 -0.046 0.000 1.200 409 T HN 0.217 nan 8.240 nan 0.000 0.560 410 S N 0.461 116.140 115.700 -0.035 0.000 3.255 410 S HA 0.025 4.491 4.470 -0.007 0.000 0.358 410 S C 0.992 175.581 174.600 -0.019 0.000 0.915 410 S CA 0.501 58.680 58.200 -0.036 0.000 1.335 410 S CB -2.272 60.900 63.200 -0.048 0.000 0.938 410 S HN 2.357 nan 8.310 nan 0.000 0.550 411 A N 1.608 124.420 122.820 -0.014 0.000 2.511 411 A HA -0.309 4.007 4.320 -0.007 0.000 0.297 411 A C 1.036 178.621 177.584 0.001 0.000 1.476 411 A CA 1.464 53.498 52.037 -0.005 0.000 0.757 411 A CB -2.139 16.859 19.000 -0.003 0.000 1.072 411 A HN 1.566 nan 8.150 nan 0.000 0.413 412 N N -2.773 115.928 118.700 0.003 0.000 2.778 412 N HA -0.267 4.469 4.740 -0.007 0.000 0.249 412 N C 0.948 176.467 175.510 0.015 0.000 1.069 412 N CA 1.348 54.404 53.050 0.011 0.000 0.831 412 N CB -0.342 38.151 38.487 0.011 0.000 1.142 412 N HN 0.717 nan 8.380 nan 0.000 0.573 413 Q N 0.437 120.244 119.800 0.013 0.000 2.165 413 Q HA 0.082 4.417 4.340 -0.007 0.000 0.197 413 Q C 0.037 176.055 176.000 0.030 0.000 0.952 413 Q CA 1.107 56.921 55.803 0.019 0.000 0.848 413 Q CB 0.201 28.948 28.738 0.016 0.000 0.931 413 Q HN 0.516 nan 8.270 nan 0.000 0.470 414 E N 2.651 122.864 120.200 0.023 0.000 1.892 414 E HA -0.015 4.331 4.350 -0.007 0.000 0.271 414 E C -0.158 176.464 176.600 0.037 0.000 1.146 414 E CA -0.094 56.324 56.400 0.030 0.000 1.096 414 E CB 0.124 29.824 29.700 -0.000 0.000 1.155 414 E HN 0.274 nan 8.360 nan 0.000 0.458 415 D N 0.345 120.786 120.400 0.068 0.000 2.349 415 D HA -0.078 4.558 4.640 -0.007 0.000 0.214 415 D C 0.281 176.666 176.300 0.142 0.000 1.063 415 D CA 0.222 54.268 54.000 0.076 0.000 0.847 415 D CB 0.267 41.106 40.800 0.066 0.000 0.933 415 D HN 0.289 nan 8.370 nan 0.000 0.513 416 H N -0.057 119.051 119.070 0.063 0.000 3.026 416 H HA 0.439 4.991 4.556 -0.007 0.000 0.352 416 H C -1.396 174.019 175.328 0.144 0.000 1.090 416 H CA -0.662 55.448 56.048 0.104 0.000 1.268 416 H CB 2.285 32.119 29.762 0.119 0.000 1.816 416 H HN -0.071 nan 8.280 nan 0.000 0.518 417 V N 2.016 121.685 119.914 -0.408 0.000 3.158 417 V HA 0.535 4.651 4.120 -0.007 0.000 0.311 417 V C 0.719 176.553 176.094 -0.433 0.000 1.181 417 V CA 0.013 62.077 62.300 -0.393 0.000 1.054 417 V CB 1.525 33.186 31.823 -0.269 0.000 1.085 417 V HN 0.785 nan 8.190 nan 0.000 0.446 418 S N -0.002 115.465 115.700 -0.388 0.000 2.475 418 S HA 0.119 4.585 4.470 -0.007 0.000 0.224 418 S C 1.119 175.670 174.600 -0.081 0.000 1.042 418 S CA 0.786 58.915 58.200 -0.118 0.000 0.935 418 S CB -0.296 62.855 63.200 -0.082 0.000 0.801 418 S HN 1.266 nan 8.310 nan 0.000 0.509 419 M N 0.402 119.933 119.600 -0.116 0.000 2.653 419 M HA -0.188 4.288 4.480 -0.007 0.000 0.203 419 M C 1.130 177.387 176.300 -0.071 0.000 0.502 419 M CA 0.730 55.987 55.300 -0.073 0.000 0.601 419 M CB -2.709 29.889 32.600 -0.004 0.000 2.228 419 M HN 0.602 nan 8.290 nan 0.000 0.711 420 A N -0.608 122.160 122.820 -0.087 0.000 1.933 420 A HA -0.033 4.283 4.320 -0.007 0.000 0.218 420 A C -0.235 177.281 177.584 -0.113 0.000 1.175 420 A CA 1.844 53.833 52.037 -0.081 0.000 0.628 420 A CB -1.074 17.881 19.000 -0.076 0.000 0.814 420 A HN 0.449 nan 8.150 nan 0.000 0.444 421 P HA -0.149 nan 4.420 nan 0.000 0.215 421 P C 1.793 179.042 177.300 -0.085 0.000 1.157 421 P CA 2.008 65.035 63.100 -0.122 0.000 0.868 421 P CB -0.094 31.514 31.700 -0.153 0.000 0.788 422 A N -0.048 122.646 122.820 -0.211 0.000 1.902 422 A HA -0.127 4.189 4.320 -0.007 0.000 0.217 422 A C 2.334 179.549 177.584 -0.615 0.000 1.181 422 A CA 2.152 53.924 52.037 -0.441 0.000 0.623 422 A CB -1.666 17.002 19.000 -0.553 0.000 0.818 422 A HN 0.182 nan 8.150 nan 0.000 0.443 423 A N -0.529 122.033 122.820 -0.429 0.000 1.883 423 A HA 0.062 4.378 4.320 -0.007 0.000 0.217 423 A C 2.404 179.883 177.584 -0.175 0.000 1.186 423 A CA 2.139 54.052 52.037 -0.206 0.000 0.624 423 A CB -1.367 17.617 19.000 -0.026 0.000 0.822 423 A HN 0.730 nan 8.150 nan 0.000 0.444 424 G N 0.139 108.846 108.800 -0.156 0.000 2.394 424 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.215 424 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.215 424 G C 1.586 176.216 174.900 -0.449 0.000 1.165 424 G CA 1.241 46.262 45.100 -0.132 0.000 0.784 424 G HN 0.722 nan 8.290 nan 0.000 0.535 425 K N 1.343 121.325 120.400 -0.695 0.000 2.211 425 K HA -0.096 4.219 4.320 -0.007 0.000 0.203 425 K C 2.271 178.211 176.600 -1.101 0.000 1.050 425 K CA 1.414 56.697 56.287 -1.673 0.000 0.945 425 K CB -0.180 31.506 32.500 -1.357 0.000 0.732 425 K HN 0.303 nan 8.250 nan 0.000 0.451 426 R N 1.007 121.181 120.500 -0.543 0.000 2.237 426 R HA 0.031 4.367 4.340 -0.007 0.000 0.219 426 R C 1.749 177.959 176.300 -0.151 0.000 1.080 426 R CA 1.274 57.217 56.100 -0.263 0.000 0.995 426 R CB -0.986 29.262 30.300 -0.086 0.000 0.875 426 R HN 0.252 nan 8.270 nan 0.000 0.462 427 L N -0.649 120.461 121.223 -0.188 0.000 2.201 427 L HA -0.057 4.279 4.340 -0.007 0.000 0.212 427 L C 1.730 178.758 176.870 0.263 0.000 1.105 427 L CA 0.749 55.615 54.840 0.043 0.000 0.775 427 L CB -0.500 41.608 42.059 0.082 0.000 0.913 427 L HN 0.240 nan 8.230 nan 0.000 0.440 428 W N 0.380 121.760 121.300 0.133 0.000 2.381 428 W HA -0.124 4.532 4.660 -0.007 0.000 0.301 428 W C 2.460 179.042 176.519 0.106 0.000 1.205 428 W CA 0.501 57.987 57.345 0.234 0.000 1.285 428 W CB -0.904 28.671 29.460 0.191 0.000 1.133 428 W HN 0.257 nan 8.180 nan 0.000 0.521 429 E N -0.067 120.280 120.200 0.246 0.000 2.112 429 E HA -0.125 4.221 4.350 -0.007 0.000 0.190 429 E C 2.162 178.823 176.600 0.101 0.000 0.979 429 E CA 0.865 57.348 56.400 0.138 0.000 0.814 429 E CB -0.242 29.509 29.700 0.085 0.000 0.762 429 E HN 0.173 nan 8.360 nan 0.000 0.460 430 M N 0.123 119.783 119.600 0.101 0.000 2.202 430 M HA -0.182 4.294 4.480 -0.007 0.000 0.262 430 M C 2.331 178.686 176.300 0.091 0.000 1.063 430 M CA 1.489 56.840 55.300 0.087 0.000 1.097 430 M CB -0.155 32.496 32.600 0.084 0.000 1.382 430 M HN 0.106 nan 8.290 nan 0.000 0.413 431 A N 0.027 122.921 122.820 0.123 0.000 1.968 431 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 431 A C 1.886 179.467 177.584 -0.004 0.000 1.169 431 A CA 1.356 53.440 52.037 0.078 0.000 0.638 431 A CB -0.506 18.569 19.000 0.124 0.000 0.812 431 A HN 0.501 nan 8.150 nan 0.000 0.446 432 E N 0.185 120.385 120.200 -0.000 0.000 2.110 432 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 432 E C 1.697 178.305 176.600 0.013 0.000 0.988 432 E CA 1.133 57.524 56.400 -0.015 0.000 0.804 432 E CB -0.165 29.540 29.700 0.008 0.000 0.745 432 E HN 0.543 nan 8.360 nan 0.000 0.458 433 N N 0.245 118.965 118.700 0.033 0.000 2.058 433 N HA -0.115 4.621 4.740 -0.007 0.000 0.191 433 N C 1.927 177.459 175.510 0.038 0.000 1.037 433 N CA 1.531 54.603 53.050 0.036 0.000 0.848 433 N CB -0.759 37.754 38.487 0.042 0.000 1.021 433 N HN 0.068 nan 8.380 nan 0.000 0.422 434 T N 1.036 115.615 114.554 0.042 0.000 2.788 434 T HA -0.103 4.243 4.350 -0.007 0.000 0.268 434 T C 1.970 176.692 174.700 0.036 0.000 1.044 434 T CA 0.866 62.992 62.100 0.045 0.000 1.139 434 T CB 0.029 68.930 68.868 0.055 0.000 0.867 434 T HN 0.258 nan 8.240 nan 0.000 0.454 435 R N 0.362 120.874 120.500 0.020 0.000 2.081 435 R HA -0.072 4.264 4.340 -0.007 0.000 0.235 435 R C 2.699 179.024 176.300 0.042 0.000 1.131 435 R CA 1.505 57.614 56.100 0.014 0.000 0.960 435 R CB -0.634 29.652 30.300 -0.022 0.000 0.856 435 R HN 0.442 nan 8.270 nan 0.000 0.436 436 G N -0.069 108.755 108.800 0.039 0.000 2.418 436 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.217 436 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.217 436 G C 1.390 176.332 174.900 0.070 0.000 1.158 436 G CA 0.948 46.080 45.100 0.052 0.000 0.771 436 G HN 0.216 nan 8.290 nan 0.000 0.545 437 V N 0.958 120.909 119.914 0.062 0.000 2.255 437 V HA -0.163 3.953 4.120 -0.007 0.000 0.247 437 V C 2.918 179.068 176.094 0.094 0.000 1.051 437 V CA 1.634 63.977 62.300 0.072 0.000 1.018 437 V CB -0.556 31.303 31.823 0.060 0.000 0.641 437 V HN 0.338 nan 8.190 nan 0.000 0.445 438 L N -0.040 121.233 121.223 0.082 0.000 2.083 438 L HA -0.186 4.149 4.340 -0.007 0.000 0.209 438 L C 2.715 179.687 176.870 0.170 0.000 1.083 438 L CA 1.495 56.387 54.840 0.087 0.000 0.752 438 L CB -0.746 41.330 42.059 0.027 0.000 0.899 438 L HN 0.384 nan 8.230 nan 0.000 0.433 439 A N 0.270 123.203 122.820 0.188 0.000 1.908 439 A HA -0.208 4.108 4.320 -0.007 0.000 0.218 439 A C 2.168 179.919 177.584 0.279 0.000 1.181 439 A CA 1.706 53.915 52.037 0.287 0.000 0.627 439 A CB -0.654 18.467 19.000 0.201 0.000 0.818 439 A HN 0.383 nan 8.150 nan 0.000 0.445 440 I N -0.845 119.850 120.570 0.208 0.000 2.315 440 I HA -0.206 3.960 4.170 -0.007 0.000 0.248 440 I C 2.507 178.789 176.117 0.274 0.000 1.117 440 I CA 1.485 62.922 61.300 0.228 0.000 1.404 440 I CB -0.241 37.854 38.000 0.159 0.000 1.071 440 I HN 0.496 nan 8.210 nan 0.000 0.419 441 E N 0.448 120.784 120.200 0.227 0.000 2.077 441 E HA -0.281 4.065 4.350 -0.007 0.000 0.193 441 E C 2.109 178.879 176.600 0.282 0.000 0.989 441 E CA 1.374 57.898 56.400 0.207 0.000 0.800 441 E CB -0.150 29.638 29.700 0.146 0.000 0.746 441 E HN 0.498 nan 8.360 nan 0.000 0.452 442 W N 1.467 122.819 121.300 0.087 0.000 2.335 442 W HA -0.182 4.474 4.660 -0.008 0.000 0.311 442 W C 1.929 178.512 176.519 0.107 0.000 1.213 442 W CA 1.271 58.661 57.345 0.075 0.000 1.274 442 W CB -0.853 28.641 29.460 0.058 0.000 1.148 442 W HN 0.101 nan 8.180 nan 0.000 0.498 443 L N 0.023 121.403 121.223 0.262 0.000 2.012 443 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 443 L C 2.704 179.758 176.870 0.307 0.000 1.073 443 L CA 1.779 56.750 54.840 0.218 0.000 0.748 443 L CB -1.496 40.742 42.059 0.299 0.000 0.891 443 L HN 0.116 nan 8.230 nan 0.000 0.431 444 G N -0.811 108.167 108.800 0.298 0.000 2.404 444 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.215 444 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.215 444 G C 1.750 176.575 174.900 -0.124 0.000 1.174 444 G CA 0.744 45.758 45.100 -0.144 0.000 0.780 444 G HN 0.466 nan 8.290 nan 0.000 0.537 445 A N -0.162 122.679 122.820 0.035 0.000 1.933 445 A HA -0.053 4.263 4.320 -0.007 0.000 0.218 445 A C 2.566 180.181 177.584 0.051 0.000 1.175 445 A CA 1.788 53.852 52.037 0.045 0.000 0.628 445 A CB -0.917 18.152 19.000 0.114 0.000 0.814 445 A HN 0.423 nan 8.150 nan 0.000 0.444 446 C N -1.380 117.969 119.300 0.082 0.000 2.446 446 C HA -0.048 4.408 4.460 -0.007 0.000 0.277 446 C C 2.813 177.835 174.990 0.054 0.000 1.275 446 C CA 1.246 60.304 59.018 0.067 0.000 1.727 446 C CB -0.959 26.794 27.740 0.021 0.000 2.010 446 C HN 0.791 nan 8.230 nan 0.000 0.486 447 Q N 1.597 121.404 119.800 0.011 0.000 2.045 447 Q HA -0.108 4.228 4.340 -0.007 0.000 0.206 447 Q C 2.175 178.172 176.000 -0.004 0.000 0.991 447 Q CA 2.676 58.459 55.803 -0.033 0.000 0.851 447 Q CB -0.907 27.701 28.738 -0.215 0.000 0.911 447 Q HN 0.552 nan 8.270 nan 0.000 0.418 448 G N 0.467 109.215 108.800 -0.086 0.000 2.446 448 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.217 448 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.217 448 G C 1.436 176.338 174.900 0.002 0.000 1.168 448 G CA 0.977 46.040 45.100 -0.062 0.000 0.771 448 G HN 0.385 nan 8.290 nan 0.000 0.551 449 L N 0.436 121.671 121.223 0.020 0.000 2.083 449 L HA -0.080 4.256 4.340 -0.007 0.000 0.209 449 L C 2.506 179.403 176.870 0.046 0.000 1.083 449 L CA 1.086 55.945 54.840 0.031 0.000 0.752 449 L CB -0.360 41.725 42.059 0.044 0.000 0.899 449 L HN 0.119 nan 8.230 nan 0.000 0.433 450 D N 0.160 120.612 120.400 0.087 0.000 2.190 450 D HA -0.185 4.451 4.640 -0.007 0.000 0.200 450 D C 2.181 178.515 176.300 0.058 0.000 0.992 450 D CA 1.227 55.280 54.000 0.088 0.000 0.854 450 D CB -0.128 40.819 40.800 0.244 0.000 0.936 450 D HN 0.327 nan 8.370 nan 0.000 0.462 451 L N 0.170 121.453 121.223 0.100 0.000 2.552 451 L HA 0.012 4.348 4.340 -0.007 0.000 0.227 451 L C 0.782 177.666 176.870 0.022 0.000 1.146 451 L CA 0.417 55.299 54.840 0.070 0.000 0.858 451 L CB 0.002 42.104 42.059 0.073 0.000 0.969 451 L HN -0.190 nan 8.230 nan 0.000 0.451 452 R N 1.405 121.914 120.500 0.014 0.000 3.570 452 R HA 0.140 4.476 4.340 -0.007 0.000 0.233 452 R C -0.407 175.894 176.300 0.002 0.000 1.492 452 R CA -0.675 55.428 56.100 0.003 0.000 1.504 452 R CB 0.018 30.317 30.300 -0.002 0.000 1.314 452 R HN -0.072 nan 8.270 nan 0.000 0.687 453 K N 0.965 121.362 120.400 -0.006 0.000 2.434 453 K HA -0.126 4.190 4.320 -0.007 0.000 0.266 453 K C 1.388 177.982 176.600 -0.010 0.000 1.096 453 K CA 1.115 57.392 56.287 -0.017 0.000 1.182 453 K CB -0.423 32.066 32.500 -0.018 0.000 0.813 453 K HN 0.836 nan 8.250 nan 0.000 0.490 454 G N 1.777 110.568 108.800 -0.015 0.000 2.257 454 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.267 454 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.267 454 G C 0.160 175.062 174.900 0.003 0.000 0.984 454 G CA 0.353 45.448 45.100 -0.008 0.000 0.626 454 G HN 0.466 nan 8.290 nan 0.000 0.540 455 L N 0.394 121.621 121.223 0.007 0.000 2.371 455 L HA 0.477 4.812 4.340 -0.007 0.000 0.272 455 L C 0.717 177.599 176.870 0.020 0.000 1.124 455 L CA -0.359 54.491 54.840 0.016 0.000 0.816 455 L CB 0.952 43.023 42.059 0.020 0.000 1.129 455 L HN 0.047 nan 8.230 nan 0.000 0.448 456 K N 1.064 121.479 120.400 0.023 0.000 2.123 456 K HA 0.414 4.730 4.320 -0.007 0.000 0.259 456 K C 0.007 176.627 176.600 0.033 0.000 0.960 456 K CA -0.553 55.750 56.287 0.027 0.000 0.872 456 K CB 2.151 34.665 32.500 0.024 0.000 1.079 456 K HN 0.564 nan 8.250 nan 0.000 0.440 457 T N -0.228 114.347 114.554 0.036 0.000 2.946 457 T HA 0.165 4.510 4.350 -0.007 0.000 0.295 457 T C 0.417 175.137 174.700 0.034 0.000 1.143 457 T CA -0.472 61.652 62.100 0.039 0.000 0.944 457 T CB 0.405 69.300 68.868 0.044 0.000 1.800 457 T HN 0.693 nan 8.240 nan 0.000 0.590 458 S N 0.225 115.943 115.700 0.031 0.000 2.596 458 S HA 0.433 4.899 4.470 -0.007 0.000 0.260 458 S C 1.687 176.298 174.600 0.020 0.000 1.336 458 S CA -0.136 58.077 58.200 0.022 0.000 0.993 458 S CB 0.124 63.333 63.200 0.014 0.000 0.923 458 S HN 0.943 nan 8.310 nan 0.000 0.567 459 A N 1.318 124.147 122.820 0.014 0.000 1.883 459 A HA -0.104 4.212 4.320 -0.007 0.000 0.217 459 A C 2.231 179.822 177.584 0.012 0.000 1.186 459 A CA 1.766 53.811 52.037 0.013 0.000 0.624 459 A CB -0.899 18.106 19.000 0.008 0.000 0.822 459 A HN 0.895 nan 8.150 nan 0.000 0.444 460 K N -0.614 119.788 120.400 0.003 0.000 2.103 460 K HA 0.135 4.451 4.320 -0.007 0.000 0.204 460 K C 1.756 178.360 176.600 0.008 0.000 1.052 460 K CA 0.907 57.192 56.287 -0.003 0.000 0.945 460 K CB -0.228 32.257 32.500 -0.024 0.000 0.722 460 K HN 0.454 nan 8.250 nan 0.000 0.443 461 L N 0.903 122.134 121.223 0.013 0.000 2.291 461 L HA -0.108 4.228 4.340 -0.007 0.000 0.214 461 L C 2.086 178.994 176.870 0.062 0.000 1.120 461 L CA 0.695 55.555 54.840 0.034 0.000 0.799 461 L CB -0.224 41.856 42.059 0.034 0.000 0.925 461 L HN 0.155 nan 8.230 nan 0.000 0.446 462 E N 0.743 120.973 120.200 0.050 0.000 2.150 462 E HA -0.176 4.169 4.350 -0.007 0.000 0.193 462 E C 2.080 178.721 176.600 0.068 0.000 0.985 462 E CA 0.985 57.419 56.400 0.057 0.000 0.814 462 E CB 0.031 29.755 29.700 0.040 0.000 0.752 462 E HN 0.457 nan 8.360 nan 0.000 0.466 463 K N 0.581 121.016 120.400 0.058 0.000 2.097 463 K HA -0.064 4.252 4.320 -0.007 0.000 0.206 463 K C 2.113 178.782 176.600 0.114 0.000 1.049 463 K CA 1.105 57.431 56.287 0.066 0.000 0.933 463 K CB -0.094 32.432 32.500 0.042 0.000 0.717 463 K HN 0.031 nan 8.250 nan 0.000 0.442 464 A N 1.539 124.438 122.820 0.132 0.000 1.902 464 A HA -0.174 4.142 4.320 -0.007 0.000 0.217 464 A C 2.034 179.857 177.584 0.398 0.000 1.181 464 A CA 1.315 53.502 52.037 0.250 0.000 0.623 464 A CB -0.350 18.741 19.000 0.151 0.000 0.818 464 A HN 0.192 nan 8.150 nan 0.000 0.443 465 R N -0.800 119.844 120.500 0.241 0.000 2.081 465 R HA -0.154 4.182 4.340 -0.007 0.000 0.235 465 R C 2.504 178.859 176.300 0.092 0.000 1.131 465 R CA 1.752 57.949 56.100 0.162 0.000 0.960 465 R CB -0.334 30.029 30.300 0.104 0.000 0.856 465 R HN 0.674 nan 8.270 nan 0.000 0.436 466 Q N 0.020 119.876 119.800 0.093 0.000 2.050 466 Q HA -0.143 4.193 4.340 -0.007 0.000 0.202 466 Q C 2.228 178.263 176.000 0.059 0.000 0.980 466 Q CA 1.783 57.621 55.803 0.058 0.000 0.840 466 Q CB -0.188 28.582 28.738 0.054 0.000 0.898 466 Q HN 0.381 nan 8.270 nan 0.000 0.424 467 A N 0.863 123.762 122.820 0.132 0.000 1.892 467 A HA -0.218 4.097 4.320 -0.007 0.000 0.218 467 A C 2.009 179.619 177.584 0.044 0.000 1.188 467 A CA 1.252 53.386 52.037 0.162 0.000 0.631 467 A CB -0.831 18.368 19.000 0.332 0.000 0.822 467 A HN 0.421 nan 8.150 nan 0.000 0.447 468 L N -1.278 119.886 121.223 -0.098 0.000 2.005 468 L HA -0.117 4.219 4.340 -0.007 0.000 0.207 468 L C 2.604 179.300 176.870 -0.291 0.000 1.072 468 L CA 1.345 55.857 54.840 -0.547 0.000 0.744 468 L CB -0.444 40.965 42.059 -1.084 0.000 0.895 468 L HN 0.315 nan 8.230 nan 0.000 0.433 469 R N -0.598 119.802 120.500 -0.167 0.000 2.241 469 R HA -0.116 4.220 4.340 -0.007 0.000 0.224 469 R C 2.211 178.467 176.300 -0.073 0.000 1.101 469 R CA 0.868 56.909 56.100 -0.098 0.000 0.995 469 R CB -0.729 29.546 30.300 -0.043 0.000 0.870 469 R HN 0.295 nan 8.270 nan 0.000 0.463 470 S N 0.400 116.063 115.700 -0.063 0.000 2.474 470 S HA -0.074 4.391 4.470 -0.007 0.000 0.235 470 S C 1.149 175.714 174.600 -0.058 0.000 0.997 470 S CA 1.020 59.194 58.200 -0.043 0.000 0.949 470 S CB 0.210 63.398 63.200 -0.019 0.000 0.766 470 S HN 0.283 nan 8.310 nan 0.000 0.517 471 E N -0.622 119.522 120.200 -0.092 0.000 2.441 471 E HA 0.254 4.600 4.350 -0.007 0.000 0.212 471 E C -0.426 176.103 176.600 -0.118 0.000 0.840 471 E CA 0.280 56.622 56.400 -0.096 0.000 1.143 471 E CB 1.009 30.648 29.700 -0.101 0.000 1.153 471 E HN 0.200 nan 8.360 nan 0.000 0.539 472 V N 1.687 121.512 119.914 -0.148 0.000 2.531 472 V HA 0.578 4.694 4.120 -0.007 0.000 0.301 472 V C -0.129 175.896 176.094 -0.116 0.000 1.034 472 V CA -0.954 61.253 62.300 -0.155 0.000 0.865 472 V CB 1.555 33.253 31.823 -0.209 0.000 0.995 472 V HN 0.167 nan 8.190 nan 0.000 0.424 473 A N 2.750 125.517 122.820 -0.089 0.000 2.332 473 A HA 0.531 4.847 4.320 -0.007 0.000 0.258 473 A C 0.098 177.689 177.584 0.011 0.000 1.087 473 A CA -0.199 51.819 52.037 -0.032 0.000 0.802 473 A CB -0.068 18.913 19.000 -0.032 0.000 1.042 473 A HN 1.077 nan 8.150 nan 0.000 0.489 474 H N -0.700 118.358 119.070 -0.020 0.000 3.092 474 H HA -0.020 4.531 4.556 -0.007 0.000 0.332 474 H C -0.805 174.566 175.328 0.073 0.000 1.029 474 H CA 1.367 57.438 56.048 0.038 0.000 1.376 474 H CB -0.004 29.774 29.762 0.026 0.000 1.329 474 H HN 0.526 nan 8.280 nan 0.000 0.598 475 Y N 5.971 125.980 120.300 -0.484 0.000 2.504 475 Y HA 0.090 4.636 4.550 -0.006 0.000 0.351 475 Y C 0.416 176.227 175.900 -0.147 0.000 0.988 475 Y CA -0.175 57.787 58.100 -0.230 0.000 1.239 475 Y CB 0.205 38.629 38.460 -0.061 0.000 1.128 475 Y HN 0.791 nan 8.280 nan 0.000 0.525 476 D N 4.908 125.249 120.400 -0.098 0.000 2.188 476 D HA -0.014 4.622 4.640 -0.007 0.000 0.239 476 D C 0.271 176.572 176.300 0.001 0.000 1.059 476 D CA 0.511 54.540 54.000 0.049 0.000 0.931 476 D CB 0.156 40.979 40.800 0.038 0.000 1.011 476 D HN 0.489 nan 8.370 nan 0.000 0.424 477 R N 1.595 122.024 120.500 -0.119 0.000 2.532 477 R HA 0.294 4.630 4.340 -0.007 0.000 0.272 477 R C -0.455 175.703 176.300 -0.236 0.000 1.032 477 R CA -0.678 55.374 56.100 -0.080 0.000 1.089 477 R CB 0.622 30.892 30.300 -0.049 0.000 1.098 477 R HN -0.061 nan 8.270 nan 0.000 0.526 478 D N 1.687 122.081 120.400 -0.010 0.000 2.506 478 D HA 0.002 4.637 4.640 -0.007 0.000 0.234 478 D C 0.375 176.628 176.300 -0.078 0.000 1.143 478 D CA 0.788 54.837 54.000 0.081 0.000 0.871 478 D CB 0.627 41.536 40.800 0.182 0.000 1.190 478 D HN 0.523 nan 8.370 nan 0.000 0.459 479 R N 0.654 121.125 120.500 -0.048 0.000 2.752 479 R HA 0.382 4.717 4.340 -0.007 0.000 0.271 479 R C -0.739 175.665 176.300 0.173 0.000 1.026 479 R CA -0.956 55.123 56.100 -0.035 0.000 0.901 479 R CB 0.312 30.482 30.300 -0.217 0.000 1.243 479 R HN 0.124 nan 8.270 nan 0.000 0.463 480 F N 2.410 122.351 119.950 -0.015 0.000 2.546 480 F HA 0.100 4.622 4.527 -0.007 0.000 0.388 480 F C 0.218 176.045 175.800 0.044 0.000 1.051 480 F CA -0.989 57.029 58.000 0.029 0.000 1.130 480 F CB -0.129 38.870 39.000 -0.002 0.000 1.044 480 F HN 0.640 nan 8.300 nan 0.000 0.553 481 F N 5.054 125.090 119.950 0.144 0.000 2.187 481 F HA 0.023 4.546 4.527 -0.007 0.000 0.295 481 F C 2.194 177.829 175.800 -0.276 0.000 1.091 481 F CA 1.630 59.596 58.000 -0.056 0.000 1.308 481 F CB -0.539 38.436 39.000 -0.042 0.000 1.030 481 F HN 0.555 nan 8.300 nan 0.000 0.487 482 A N 0.875 123.617 122.820 -0.131 0.000 1.903 482 A HA -0.215 4.101 4.320 -0.007 0.000 0.219 482 A C -0.236 177.143 177.584 -0.342 0.000 1.191 482 A CA 2.246 54.156 52.037 -0.212 0.000 0.638 482 A CB -2.225 16.664 19.000 -0.185 0.000 0.823 482 A HN 0.311 nan 8.150 nan 0.000 0.451 483 P HA -0.126 nan 4.420 nan 0.000 0.218 483 P C 0.446 177.592 177.300 -0.257 0.000 1.148 483 P CA 1.478 64.346 63.100 -0.387 0.000 0.822 483 P CB -0.137 31.304 31.700 -0.431 0.000 0.784 484 D N -0.866 119.360 120.400 -0.289 0.000 2.144 484 D HA -0.103 4.533 4.640 -0.007 0.000 0.199 484 D C 1.992 178.201 176.300 -0.152 0.000 0.984 484 D CA 0.950 54.796 54.000 -0.257 0.000 0.834 484 D CB -0.597 39.953 40.800 -0.417 0.000 0.955 484 D HN 0.219 nan 8.370 nan 0.000 0.465 485 I N 0.868 121.391 120.570 -0.079 0.000 2.202 485 I HA -0.202 3.963 4.170 -0.007 0.000 0.242 485 I C 2.222 178.330 176.117 -0.015 0.000 1.091 485 I CA 0.986 62.288 61.300 0.004 0.000 1.368 485 I CB -0.332 37.702 38.000 0.056 0.000 1.058 485 I HN -0.032 nan 8.210 nan 0.000 0.410 486 E N 1.192 121.361 120.200 -0.051 0.000 2.097 486 E HA -0.256 4.090 4.350 -0.007 0.000 0.196 486 E C 2.189 178.769 176.600 -0.034 0.000 1.000 486 E CA 1.428 57.803 56.400 -0.042 0.000 0.804 486 E CB -0.016 29.645 29.700 -0.065 0.000 0.740 486 E HN 0.434 nan 8.360 nan 0.000 0.454 487 K N 0.151 120.514 120.400 -0.063 0.000 2.057 487 K HA -0.070 4.245 4.320 -0.007 0.000 0.206 487 K C 2.198 178.779 176.600 -0.031 0.000 1.050 487 K CA 0.964 57.214 56.287 -0.060 0.000 0.935 487 K CB -0.096 32.342 32.500 -0.103 0.000 0.715 487 K HN 0.047 nan 8.250 nan 0.000 0.439 488 A N 1.087 123.885 122.820 -0.036 0.000 1.902 488 A HA -0.126 4.189 4.320 -0.007 0.000 0.217 488 A C 2.369 180.067 177.584 0.190 0.000 1.181 488 A CA 1.384 53.447 52.037 0.042 0.000 0.623 488 A CB -0.685 18.342 19.000 0.046 0.000 0.818 488 A HN 0.066 nan 8.150 nan 0.000 0.443 489 V N -0.002 119.977 119.914 0.109 0.000 2.295 489 V HA -0.265 3.850 4.120 -0.007 0.000 0.246 489 V C 2.615 178.755 176.094 0.076 0.000 1.049 489 V CA 2.513 64.868 62.300 0.092 0.000 1.024 489 V CB -0.690 31.160 31.823 0.044 0.000 0.648 489 V HN 0.762 nan 8.190 nan 0.000 0.447 490 E N 0.225 120.456 120.200 0.051 0.000 2.085 490 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 490 E C 2.051 178.693 176.600 0.071 0.000 0.994 490 E CA 1.514 57.936 56.400 0.037 0.000 0.801 490 E CB -0.375 29.333 29.700 0.014 0.000 0.743 490 E HN 0.552 nan 8.360 nan 0.000 0.453 491 L N -0.110 121.189 121.223 0.128 0.000 2.017 491 L HA -0.193 4.142 4.340 -0.007 0.000 0.208 491 L C 2.539 179.525 176.870 0.194 0.000 1.073 491 L CA 1.121 56.082 54.840 0.202 0.000 0.745 491 L CB -0.404 41.858 42.059 0.337 0.000 0.894 491 L HN 0.259 nan 8.230 nan 0.000 0.432 492 L N -0.656 120.692 121.223 0.209 0.000 2.046 492 L HA -0.220 4.115 4.340 -0.007 0.000 0.208 492 L C 2.806 179.688 176.870 0.019 0.000 1.077 492 L CA 1.204 56.080 54.840 0.060 0.000 0.747 492 L CB -0.675 41.413 42.059 0.049 0.000 0.896 492 L HN 0.269 nan 8.230 nan 0.000 0.432 493 A N -0.160 122.674 122.820 0.024 0.000 1.972 493 A HA -0.193 4.122 4.320 -0.007 0.000 0.219 493 A C 2.135 179.726 177.584 0.011 0.000 1.169 493 A CA 1.411 53.444 52.037 -0.007 0.000 0.635 493 A CB -0.284 18.702 19.000 -0.023 0.000 0.810 493 A HN 0.326 nan 8.150 nan 0.000 0.446 494 K N -1.184 119.231 120.400 0.024 0.000 2.487 494 K HA 0.222 4.537 4.320 -0.007 0.000 0.192 494 K C 0.862 177.474 176.600 0.019 0.000 1.027 494 K CA 0.427 56.727 56.287 0.021 0.000 1.054 494 K CB -0.104 32.413 32.500 0.027 0.000 0.824 494 K HN 0.632 nan 8.250 nan 0.000 0.510 495 G N 1.078 109.887 108.800 0.015 0.000 2.182 495 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.248 495 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.248 495 G C 0.727 175.621 174.900 -0.011 0.000 1.042 495 G CA 0.467 45.566 45.100 -0.001 0.000 0.775 495 G HN 0.275 nan 8.290 nan 0.000 0.501 496 S N -0.648 115.055 115.700 0.006 0.000 2.383 496 S HA -0.038 4.427 4.470 -0.007 0.000 0.229 496 S C 2.182 176.763 174.600 -0.032 0.000 1.030 496 S CA 1.471 59.689 58.200 0.031 0.000 1.002 496 S CB -0.096 63.194 63.200 0.150 0.000 0.829 496 S HN 0.553 nan 8.310 nan 0.000 0.467 497 L N 0.589 121.731 121.223 -0.134 0.000 2.585 497 L HA 0.100 4.436 4.340 -0.007 0.000 0.226 497 L C 2.132 178.926 176.870 -0.128 0.000 1.113 497 L CA 0.308 55.038 54.840 -0.184 0.000 0.876 497 L CB -0.637 41.195 42.059 -0.379 0.000 1.072 497 L HN 0.215 nan 8.230 nan 0.000 0.468 498 T N 0.404 114.906 114.554 -0.087 0.000 2.699 498 T HA -0.178 4.168 4.350 -0.007 0.000 0.268 498 T C 1.915 176.587 174.700 -0.047 0.000 1.036 498 T CA 1.720 63.787 62.100 -0.056 0.000 1.147 498 T CB -0.397 68.454 68.868 -0.028 0.000 0.862 498 T HN 0.560 nan 8.240 nan 0.000 0.446 499 G N 0.969 109.745 108.800 -0.040 0.000 2.498 499 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.219 499 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.219 499 G C 1.413 176.290 174.900 -0.038 0.000 1.119 499 G CA 0.216 45.297 45.100 -0.032 0.000 0.766 499 G HN 0.455 nan 8.290 nan 0.000 0.552 500 L N -0.582 120.608 121.223 -0.054 0.000 2.275 500 L HA 0.134 4.470 4.340 -0.007 0.000 0.215 500 L C 1.180 178.008 176.870 -0.070 0.000 1.119 500 L CA -0.267 54.536 54.840 -0.061 0.000 0.790 500 L CB -0.278 41.732 42.059 -0.082 0.000 0.919 500 L HN 0.168 nan 8.230 nan 0.000 0.443 501 L N 1.090 122.270 121.223 -0.071 0.000 2.380 501 L HA 0.256 4.591 4.340 -0.007 0.000 0.273 501 L C -1.986 174.859 176.870 -0.041 0.000 1.138 501 L CA -1.435 53.364 54.840 -0.067 0.000 0.832 501 L CB 0.271 42.304 42.059 -0.043 0.000 1.124 501 L HN -0.221 nan 8.230 nan 0.000 0.454 502 P HA 0.134 nan 4.420 nan 0.000 0.266 502 P C -0.875 176.415 177.300 -0.017 0.000 1.195 502 P CA -0.192 62.892 63.100 -0.027 0.000 0.768 502 P CB 0.464 32.148 31.700 -0.026 0.000 0.838 503 A N 2.734 125.545 122.820 -0.015 0.000 2.492 503 A HA 0.422 4.738 4.320 -0.007 0.000 0.236 503 A C 1.502 179.080 177.584 -0.011 0.000 1.078 503 A CA 0.518 52.547 52.037 -0.012 0.000 0.773 503 A CB -1.203 17.790 19.000 -0.011 0.000 1.023 503 A HN 0.916 nan 8.150 nan 0.000 0.504 504 G N -0.654 108.139 108.800 -0.012 0.000 2.160 504 G HA2 -0.191 3.764 3.960 -0.007 0.000 0.251 504 G HA3 -0.191 3.764 3.960 -0.007 0.000 0.251 504 G C 0.534 175.424 174.900 -0.018 0.000 1.008 504 G CA 0.663 45.755 45.100 -0.012 0.000 0.724 504 G HN 1.277 nan 8.290 nan 0.000 0.514 505 V N -0.577 119.324 119.914 -0.021 0.000 2.690 505 V HA 0.367 4.483 4.120 -0.007 0.000 0.240 505 V C 1.568 177.616 176.094 -0.077 0.000 1.078 505 V CA 1.131 63.409 62.300 -0.036 0.000 1.102 505 V CB -0.021 31.797 31.823 -0.008 0.000 0.800 505 V HN 0.312 nan 8.190 nan 0.000 0.479 506 L N 0.806 121.990 121.223 -0.066 0.000 2.325 506 L HA 0.303 4.639 4.340 -0.007 0.000 0.279 506 L C -1.440 175.406 176.870 -0.040 0.000 1.054 506 L CA -1.582 53.207 54.840 -0.086 0.000 0.804 506 L CB 1.341 43.365 42.059 -0.058 0.000 1.200 506 L HN 0.020 nan 8.230 nan 0.000 0.436 507 P HA -0.220 nan 4.420 nan 0.000 0.217 507 P C 1.131 178.446 177.300 0.024 0.000 1.158 507 P CA 1.442 64.539 63.100 -0.005 0.000 0.887 507 P CB 0.208 31.908 31.700 0.000 0.000 0.792 508 S N -3.132 112.599 115.700 0.052 0.000 2.557 508 S HA 0.218 4.684 4.470 -0.007 0.000 0.223 508 S C 0.461 175.058 174.600 -0.005 0.000 0.969 508 S CA -0.294 57.936 58.200 0.050 0.000 0.927 508 S CB -0.697 62.581 63.200 0.130 0.000 0.806 508 S HN -0.066 nan 8.310 nan 0.000 0.489 509 L N 0.000 121.219 121.223 -0.006 0.000 2.949 509 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 509 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 509 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 509 L HN 0.000 nan 8.230 nan 0.000 0.502