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 1geu_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHYDYIAIGG GSGGIASINR AAMYGQKCAL IEAKELGGTC VNVGCVPKKV DATA SEQUENCE MWHAAQIREA IHMYGPDYGF DTTINKFNWE TLIASRTAYI DRIHTSYENV DATA SEQUENCE LGKNNVDVIK GFARFVDAKT LEVNGETITA DHILIATGGR PSHPDIPGVE DATA SEQUENCE YGIDSDGFFA LPALPERVAV VGAGYIGVEL GGVINGLGAK THLFEMFDAP DATA SEQUENCE LPSFDPMISE TLVEVMNAEG PQLHTNAIPK AVVKNTDGSL TLELEDGRSE DATA SEQUENCE TVDCLIWAIG REPANDNINL EAAGVKTNEK GYIVVDKYQN TNIEGIYAVG DATA SEQUENCE DNTGAVELTP VAVAAGRRLS ERLFNNKPDE HLDYSNIPTV VFSHPPIGTV DATA SEQUENCE GLTEPQAREQ YGDDQVKVYK SSFTAMYTAV TTHRQPCRMK LVCVGSEEKI DATA SEQUENCE VGIHGIGFGM DEMLQGFAVA LKMGATKKDF DNTVAIHPTA AEEFVTMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.532 176.600 -0.113 0.000 0.988 3 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 3 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 4 H N 1.979 120.856 119.070 -0.320 0.000 2.469 4 H HA 0.429 5.021 4.556 0.060 0.000 0.342 4 H C -1.370 173.651 175.328 -0.512 0.000 1.115 4 H CA -0.306 55.584 56.048 -0.263 0.000 1.204 4 H CB 0.869 30.555 29.762 -0.126 0.000 1.492 4 H HN 0.500 nan 8.280 nan 0.000 0.499 5 Y N 1.962 121.876 120.300 -0.644 0.000 2.602 5 Y HA 0.118 4.704 4.550 0.060 0.000 0.342 5 Y C 1.041 176.678 175.900 -0.437 0.000 1.029 5 Y CA -0.828 57.046 58.100 -0.376 0.000 1.080 5 Y CB 1.401 39.752 38.460 -0.181 0.000 1.284 5 Y HN 0.589 nan 8.280 nan 0.000 0.485 6 D N -0.128 120.313 120.400 0.068 0.000 2.213 6 D HA -0.079 4.595 4.640 0.057 0.000 0.205 6 D C -0.716 175.788 176.300 0.339 0.000 0.961 6 D CA 1.691 55.777 54.000 0.143 0.000 0.853 6 D CB 0.370 41.210 40.800 0.067 0.000 0.967 6 D HN 0.321 nan 8.370 nan 0.000 0.496 7 Y N -0.072 120.296 120.300 0.113 0.000 2.482 7 Y HA 0.426 5.009 4.550 0.054 0.000 0.334 7 Y C -1.787 174.133 175.900 0.033 0.000 1.091 7 Y CA -1.282 56.921 58.100 0.171 0.000 1.027 7 Y CB 0.985 39.516 38.460 0.118 0.000 1.306 7 Y HN -0.299 nan 8.280 nan 0.000 0.446 8 I N 4.712 125.151 120.570 -0.218 0.000 2.533 8 I HA 0.728 4.932 4.170 0.057 0.000 0.290 8 I C -0.760 175.060 176.117 -0.496 0.000 1.056 8 I CA -1.123 59.949 61.300 -0.381 0.000 1.057 8 I CB 2.167 40.014 38.000 -0.256 0.000 1.240 8 I HN 0.772 nan 8.210 nan 0.000 0.423 9 A N 7.356 129.893 122.820 -0.472 0.000 2.260 9 A HA 0.702 5.056 4.320 0.057 0.000 0.314 9 A C -0.387 177.053 177.584 -0.241 0.000 1.257 9 A CA -0.445 51.386 52.037 -0.344 0.000 0.871 9 A CB 0.303 19.123 19.000 -0.300 0.000 1.166 9 A HN 0.682 nan 8.150 nan 0.000 0.522 10 I N 2.818 123.277 120.570 -0.184 0.000 2.308 10 I HA 0.481 4.685 4.170 0.057 0.000 0.293 10 I C 0.861 176.893 176.117 -0.142 0.000 1.078 10 I CA 0.546 61.732 61.300 -0.190 0.000 1.292 10 I CB 0.391 38.272 38.000 -0.199 0.000 1.423 10 I HN 0.925 nan 8.210 nan 0.000 0.493 11 G N 3.730 112.444 108.800 -0.143 0.000 3.101 11 G HA2 0.040 4.034 3.960 0.057 0.000 0.672 11 G HA3 0.040 4.034 3.960 0.057 0.000 0.672 11 G C -0.107 174.727 174.900 -0.111 0.000 1.331 11 G CA -0.556 44.481 45.100 -0.105 0.000 0.925 11 G HN 0.885 nan 8.290 nan 0.000 0.596 12 G N 0.569 109.301 108.800 -0.114 0.000 4.125 12 G HA2 0.669 4.663 3.960 0.057 0.000 0.301 12 G HA3 0.669 4.663 3.960 0.057 0.000 0.301 12 G C 0.814 175.620 174.900 -0.157 0.000 1.273 12 G CA 0.907 45.920 45.100 -0.145 0.000 1.095 12 G HN 1.220 nan 8.290 nan 0.000 0.582 13 G N 0.005 108.737 108.800 -0.113 0.000 2.641 13 G HA2 0.379 4.373 3.960 0.057 0.000 0.239 13 G HA3 0.379 4.373 3.960 0.057 0.000 0.239 13 G C 1.229 176.068 174.900 -0.102 0.000 1.402 13 G CA 0.360 45.402 45.100 -0.098 0.000 1.046 13 G HN 0.151 nan 8.290 nan 0.000 0.565 14 S N -0.234 115.434 115.700 -0.053 0.000 2.359 14 S HA -0.132 4.372 4.470 0.057 0.000 0.224 14 S C 2.426 177.018 174.600 -0.013 0.000 1.035 14 S CA 1.765 59.949 58.200 -0.026 0.000 1.018 14 S CB -0.686 62.518 63.200 0.008 0.000 0.876 14 S HN 0.766 nan 8.310 nan 0.000 0.448 15 G N 1.190 109.991 108.800 0.002 0.000 2.434 15 G HA2 0.030 4.024 3.960 0.057 0.000 0.214 15 G HA3 0.030 4.024 3.960 0.057 0.000 0.214 15 G C 1.508 176.414 174.900 0.011 0.000 1.202 15 G CA 0.817 45.931 45.100 0.023 0.000 0.788 15 G HN 0.558 nan 8.290 nan 0.000 0.539 16 G N 1.107 109.894 108.800 -0.021 0.000 2.476 16 G HA2 -0.240 3.754 3.960 0.057 0.000 0.218 16 G HA3 -0.240 3.754 3.960 0.057 0.000 0.218 16 G C 1.781 176.644 174.900 -0.062 0.000 1.164 16 G CA 0.956 46.023 45.100 -0.054 0.000 0.768 16 G HN 0.427 nan 8.290 nan 0.000 0.560 17 I N 1.175 121.692 120.570 -0.088 0.000 2.315 17 I HA -0.150 4.054 4.170 0.057 0.000 0.248 17 I C 3.229 179.338 176.117 -0.014 0.000 1.117 17 I CA 0.926 62.172 61.300 -0.090 0.000 1.404 17 I CB -0.213 37.670 38.000 -0.195 0.000 1.071 17 I HN 0.283 nan 8.210 nan 0.000 0.419 18 A N -0.378 122.448 122.820 0.009 0.000 1.897 18 A HA -0.173 4.181 4.320 0.057 0.000 0.215 18 A C 2.488 180.116 177.584 0.073 0.000 1.181 18 A CA 1.846 53.908 52.037 0.042 0.000 0.620 18 A CB -0.655 18.370 19.000 0.042 0.000 0.821 18 A HN 0.340 nan 8.150 nan 0.000 0.443 19 S N -0.603 115.155 115.700 0.098 0.000 2.348 19 S HA -0.144 4.361 4.470 0.057 0.000 0.221 19 S C 1.900 176.658 174.600 0.264 0.000 1.033 19 S CA 1.543 59.856 58.200 0.189 0.000 1.010 19 S CB -0.415 62.917 63.200 0.220 0.000 0.891 19 S HN 0.394 nan 8.310 nan 0.000 0.442 20 I N 2.710 123.382 120.570 0.170 0.000 2.226 20 I HA -0.143 4.061 4.170 0.057 0.000 0.245 20 I C 1.943 178.120 176.117 0.101 0.000 1.100 20 I CA 1.323 62.713 61.300 0.149 0.000 1.374 20 I CB -0.405 37.581 38.000 -0.024 0.000 1.057 20 I HN 0.298 nan 8.210 nan 0.000 0.413 21 N N 0.027 118.758 118.700 0.052 0.000 2.309 21 N HA -0.187 4.588 4.740 0.057 0.000 0.182 21 N C 1.978 177.487 175.510 -0.002 0.000 1.018 21 N CA 0.697 53.757 53.050 0.018 0.000 0.876 21 N CB -0.318 38.179 38.487 0.017 0.000 0.972 21 N HN 0.226 nan 8.380 nan 0.000 0.434 22 R N 1.527 122.052 120.500 0.041 0.000 2.073 22 R HA 0.127 4.501 4.340 0.057 0.000 0.229 22 R C 1.903 178.212 176.300 0.014 0.000 1.120 22 R CA 1.396 57.505 56.100 0.015 0.000 0.967 22 R CB -0.854 29.509 30.300 0.105 0.000 0.862 22 R HN 0.127 nan 8.270 nan 0.000 0.436 23 A N 0.355 123.267 122.820 0.153 0.000 1.902 23 A HA -0.011 4.343 4.320 0.057 0.000 0.217 23 A C 2.354 179.903 177.584 -0.057 0.000 1.181 23 A CA 1.757 53.886 52.037 0.152 0.000 0.623 23 A CB -1.050 18.076 19.000 0.210 0.000 0.818 23 A HN 0.452 nan 8.150 nan 0.000 0.443 24 A N -0.693 122.099 122.820 -0.047 0.000 1.972 24 A HA -0.102 4.252 4.320 0.057 0.000 0.219 24 A C 2.155 179.654 177.584 -0.141 0.000 1.169 24 A CA 1.689 53.679 52.037 -0.078 0.000 0.635 24 A CB -0.550 18.422 19.000 -0.046 0.000 0.810 24 A HN 0.533 nan 8.150 nan 0.000 0.446 25 M N -1.798 117.653 119.600 -0.248 0.000 2.549 25 M HA -0.081 4.434 4.480 0.057 0.000 0.260 25 M C 0.342 176.336 176.300 -0.509 0.000 1.076 25 M CA 0.941 56.008 55.300 -0.389 0.000 1.090 25 M CB -0.044 32.226 32.600 -0.550 0.000 1.418 25 M HN 0.508 nan 8.290 nan 0.000 0.486 26 Y N -0.337 119.954 120.300 -0.014 0.000 2.708 26 Y HA 0.377 4.968 4.550 0.068 0.000 0.287 26 Y C 1.382 177.256 175.900 -0.042 0.000 1.145 26 Y CA -0.345 57.749 58.100 -0.011 0.000 1.249 26 Y CB -0.314 38.165 38.460 0.033 0.000 1.152 26 Y HN 0.352 nan 8.280 nan 0.000 0.532 27 G N -0.047 108.754 108.800 0.001 0.000 2.147 27 G HA2 -0.229 3.765 3.960 0.057 0.000 0.244 27 G HA3 -0.229 3.765 3.960 0.057 0.000 0.244 27 G C 0.086 174.958 174.900 -0.046 0.000 1.005 27 G CA -0.244 44.853 45.100 -0.006 0.000 0.713 27 G HN 0.214 nan 8.290 nan 0.000 0.515 28 Q N -0.647 119.077 119.800 -0.125 0.000 2.227 28 Q HA 0.560 4.934 4.340 0.057 0.000 0.245 28 Q C 0.106 176.055 176.000 -0.085 0.000 0.926 28 Q CA -0.676 55.007 55.803 -0.200 0.000 0.895 28 Q CB 1.519 29.916 28.738 -0.568 0.000 1.230 28 Q HN 0.210 nan 8.270 nan 0.000 0.450 29 K N 1.174 121.563 120.400 -0.018 0.000 2.263 29 K HA 0.289 4.643 4.320 0.057 0.000 0.282 29 K C -1.384 175.318 176.600 0.170 0.000 1.089 29 K CA -0.068 56.268 56.287 0.082 0.000 0.907 29 K CB -0.040 32.509 32.500 0.082 0.000 1.148 29 K HN 0.558 nan 8.250 nan 0.000 0.470 30 C N 2.994 122.361 119.300 0.110 0.000 2.493 30 C HA 0.911 5.405 4.460 0.057 0.000 0.326 30 C C -0.324 174.524 174.990 -0.237 0.000 1.200 30 C CA -1.003 58.010 59.018 -0.009 0.000 1.739 30 C CB 0.997 28.739 27.740 0.003 0.000 2.300 30 C HN 0.859 nan 8.230 nan 0.000 0.500 31 A N 1.943 124.427 122.820 -0.560 0.000 2.371 31 A HA 0.805 5.159 4.320 0.057 0.000 0.311 31 A C -1.359 175.974 177.584 -0.419 0.000 1.068 31 A CA -0.370 51.279 52.037 -0.648 0.000 0.744 31 A CB 1.014 19.254 19.000 -1.267 0.000 1.239 31 A HN 0.845 nan 8.150 nan 0.000 0.435 32 L N 3.252 124.302 121.223 -0.288 0.000 2.287 32 L HA 0.685 5.059 4.340 0.057 0.000 0.287 32 L C -0.941 175.804 176.870 -0.209 0.000 1.022 32 L CA -0.260 54.441 54.840 -0.231 0.000 0.814 32 L CB 0.742 42.698 42.059 -0.172 0.000 1.217 32 L HN 0.584 nan 8.230 nan 0.000 0.420 33 I N 4.199 124.645 120.570 -0.207 0.000 2.377 33 I HA 0.531 4.735 4.170 0.057 0.000 0.293 33 I C -0.666 175.364 176.117 -0.146 0.000 0.987 33 I CA -0.599 60.596 61.300 -0.175 0.000 1.185 33 I CB 1.856 39.736 38.000 -0.200 0.000 1.341 33 I HN 0.576 nan 8.210 nan 0.000 0.455 34 E N 4.353 124.488 120.200 -0.108 0.000 2.287 34 E HA 0.520 4.904 4.350 0.057 0.000 0.274 34 E C -0.338 176.241 176.600 -0.035 0.000 0.896 34 E CA -0.476 55.875 56.400 -0.081 0.000 0.788 34 E CB 1.878 31.521 29.700 -0.095 0.000 1.244 34 E HN 0.619 nan 8.360 nan 0.000 0.408 35 A N 4.621 127.449 122.820 0.013 0.000 1.929 35 A HA -0.006 4.348 4.320 0.057 0.000 0.216 35 A C 1.096 178.706 177.584 0.043 0.000 1.176 35 A CA 1.453 53.538 52.037 0.081 0.000 0.628 35 A CB 0.007 19.142 19.000 0.224 0.000 0.816 35 A HN 0.553 nan 8.150 nan 0.000 0.444 36 K N -1.669 118.743 120.400 0.020 0.000 4.399 36 K HA 0.355 4.709 4.320 0.057 0.000 0.226 36 K C -0.471 176.103 176.600 -0.044 0.000 1.205 36 K CA -0.432 55.856 56.287 0.002 0.000 1.822 36 K CB 0.189 32.703 32.500 0.024 0.000 2.605 36 K HN 0.058 nan 8.250 nan 0.000 0.531 37 E N 1.322 121.488 120.200 -0.057 0.000 2.256 37 E HA 0.326 4.710 4.350 0.057 0.000 0.267 37 E C -0.699 175.814 176.600 -0.146 0.000 0.892 37 E CA -0.540 55.773 56.400 -0.145 0.000 0.775 37 E CB 1.656 31.272 29.700 -0.141 0.000 1.207 37 E HN 0.228 nan 8.360 nan 0.000 0.420 38 L N 0.891 121.977 121.223 -0.228 0.000 2.490 38 L HA 0.209 4.584 4.340 0.057 0.000 0.274 38 L C 1.351 178.174 176.870 -0.079 0.000 1.201 38 L CA 1.068 55.801 54.840 -0.178 0.000 0.869 38 L CB 0.138 42.101 42.059 -0.160 0.000 1.123 38 L HN 0.973 nan 8.230 nan 0.000 0.484 39 G N 1.340 110.010 108.800 -0.215 0.000 2.284 39 G HA2 -0.030 3.964 3.960 0.057 0.000 0.201 39 G HA3 -0.030 3.964 3.960 0.057 0.000 0.201 39 G C 0.596 175.451 174.900 -0.075 0.000 0.998 39 G CA -0.178 44.828 45.100 -0.157 0.000 0.651 39 G HN 1.372 nan 8.290 nan 0.000 0.489 40 G N -0.705 108.062 108.800 -0.054 0.000 2.569 40 G HA2 -0.069 3.925 3.960 0.057 0.000 0.259 40 G HA3 -0.069 3.925 3.960 0.057 0.000 0.259 40 G C 0.998 175.900 174.900 0.004 0.000 1.263 40 G CA 1.199 46.284 45.100 -0.024 0.000 0.928 40 G HN 1.288 nan 8.290 nan 0.000 0.572 41 T N -0.280 114.282 114.554 0.013 0.000 2.746 41 T HA -0.190 4.194 4.350 0.057 0.000 0.267 41 T C 2.486 177.182 174.700 -0.007 0.000 1.039 41 T CA 2.563 64.675 62.100 0.020 0.000 1.142 41 T CB -0.703 68.191 68.868 0.043 0.000 0.866 41 T HN 1.127 nan 8.240 nan 0.000 0.444 42 C N 1.182 120.482 119.300 -0.001 0.000 2.398 42 C HA -0.072 4.422 4.460 0.057 0.000 0.276 42 C C 2.708 177.684 174.990 -0.023 0.000 1.222 42 C CA 0.749 59.764 59.018 -0.005 0.000 1.746 42 C CB -1.215 26.536 27.740 0.018 0.000 2.039 42 C HN 0.377 nan 8.230 nan 0.000 0.470 43 V N 1.642 121.557 119.914 0.001 0.000 2.488 43 V HA -0.074 4.080 4.120 0.057 0.000 0.246 43 V C 2.301 178.346 176.094 -0.081 0.000 1.046 43 V CA 2.130 64.425 62.300 -0.009 0.000 1.053 43 V CB -0.624 31.257 31.823 0.097 0.000 0.679 43 V HN 0.592 nan 8.190 nan 0.000 0.458 44 N N 0.468 119.134 118.700 -0.057 0.000 2.349 44 N HA 0.005 4.779 4.740 0.057 0.000 0.180 44 N C 1.049 176.437 175.510 -0.203 0.000 1.024 44 N CA 1.734 54.744 53.050 -0.066 0.000 0.869 44 N CB 0.740 39.250 38.487 0.039 0.000 1.022 44 N HN 0.509 nan 8.380 nan 0.000 0.433 45 V N -2.792 116.985 119.914 -0.229 0.000 2.947 45 V HA 0.711 4.865 4.120 0.057 0.000 0.381 45 V C 0.299 176.193 176.094 -0.333 0.000 1.376 45 V CA -0.364 61.703 62.300 -0.390 0.000 1.292 45 V CB 0.555 32.411 31.823 0.055 0.000 1.295 45 V HN 0.167 nan 8.190 nan 0.000 0.617 46 G N -0.248 108.347 108.800 -0.342 0.000 3.265 46 G HA2 0.264 4.258 3.960 0.057 0.000 0.171 46 G HA3 0.264 4.258 3.960 0.057 0.000 0.171 46 G C 0.879 175.728 174.900 -0.085 0.000 1.110 46 G CA 0.576 45.620 45.100 -0.093 0.000 0.855 46 G HN 0.289 nan 8.290 nan 0.000 0.658 47 C N -0.001 119.283 119.300 -0.027 0.000 2.375 47 C HA -0.075 4.419 4.460 0.057 0.000 0.274 47 C C 2.863 177.806 174.990 -0.078 0.000 1.190 47 C CA 1.082 60.076 59.018 -0.039 0.000 1.775 47 C CB -1.497 26.229 27.740 -0.023 0.000 2.067 47 C HN 0.264 nan 8.230 nan 0.000 0.463 48 V N 2.629 122.504 119.914 -0.065 0.000 2.283 48 V HA -0.101 4.053 4.120 0.057 0.000 0.243 48 V C 0.307 176.405 176.094 0.008 0.000 1.039 48 V CA 2.501 64.791 62.300 -0.016 0.000 1.016 48 V CB -1.899 29.923 31.823 -0.002 0.000 0.650 48 V HN 0.392 nan 8.190 nan 0.000 0.449 49 P HA -0.176 nan 4.420 nan 0.000 0.221 49 P C 1.565 179.027 177.300 0.271 0.000 1.150 49 P CA 1.344 64.448 63.100 0.007 0.000 0.800 49 P CB -0.053 31.472 31.700 -0.292 0.000 0.787 50 K N 1.302 121.864 120.400 0.270 0.000 2.026 50 K HA -0.172 4.182 4.320 0.057 0.000 0.208 50 K C 2.063 178.782 176.600 0.197 0.000 1.048 50 K CA 1.638 58.169 56.287 0.406 0.000 0.929 50 K CB -0.463 32.224 32.500 0.313 0.000 0.713 50 K HN -0.129 nan 8.250 nan 0.000 0.439 51 K N 0.786 121.180 120.400 -0.011 0.000 2.148 51 K HA -0.027 4.327 4.320 0.057 0.000 0.204 51 K C 1.960 178.627 176.600 0.111 0.000 1.050 51 K CA 1.010 57.212 56.287 -0.142 0.000 0.942 51 K CB -0.258 32.030 32.500 -0.352 0.000 0.724 51 K HN 0.002 nan 8.250 nan 0.000 0.446 52 V N 0.643 120.672 119.914 0.193 0.000 2.358 52 V HA -0.238 3.916 4.120 0.057 0.000 0.246 52 V C 2.247 178.493 176.094 0.254 0.000 1.047 52 V CA 1.587 64.028 62.300 0.237 0.000 1.035 52 V CB -0.450 31.458 31.823 0.142 0.000 0.658 52 V HN 0.314 nan 8.190 nan 0.000 0.452 53 M N -1.454 118.314 119.600 0.279 0.000 2.213 53 M HA -0.179 4.335 4.480 0.057 0.000 0.263 53 M C 1.943 178.437 176.300 0.322 0.000 1.062 53 M CA 1.426 56.911 55.300 0.309 0.000 1.105 53 M CB -1.349 31.510 32.600 0.432 0.000 1.385 53 M HN 0.644 nan 8.290 nan 0.000 0.417 54 W N 0.563 121.922 121.300 0.097 0.000 2.418 54 W HA -0.152 4.543 4.660 0.057 0.000 0.292 54 W C 2.204 178.746 176.519 0.038 0.000 1.213 54 W CA 1.738 59.114 57.345 0.051 0.000 1.283 54 W CB -0.489 28.927 29.460 -0.073 0.000 1.119 54 W HN 0.366 nan 8.180 nan 0.000 0.542 55 H N -0.682 118.549 119.070 0.267 0.000 2.389 55 H HA -0.028 4.561 4.556 0.056 0.000 0.299 55 H C 2.347 177.663 175.328 -0.021 0.000 1.081 55 H CA 1.595 57.676 56.048 0.054 0.000 1.345 55 H CB -0.357 29.475 29.762 0.117 0.000 1.393 55 H HN 0.188 nan 8.280 nan 0.000 0.520 56 A N 1.073 123.984 122.820 0.153 0.000 1.883 56 A HA -0.177 4.177 4.320 0.057 0.000 0.217 56 A C 2.522 180.102 177.584 -0.006 0.000 1.186 56 A CA 1.593 53.670 52.037 0.066 0.000 0.624 56 A CB -1.093 17.971 19.000 0.106 0.000 0.822 56 A HN 0.475 nan 8.150 nan 0.000 0.444 57 A N -1.237 121.593 122.820 0.017 0.000 1.933 57 A HA -0.173 4.181 4.320 0.057 0.000 0.218 57 A C 2.082 179.652 177.584 -0.022 0.000 1.175 57 A CA 1.700 53.736 52.037 -0.002 0.000 0.628 57 A CB -0.435 18.616 19.000 0.085 0.000 0.814 57 A HN 0.501 nan 8.150 nan 0.000 0.444 58 Q N -0.265 119.468 119.800 -0.110 0.000 2.167 58 Q HA -0.041 4.333 4.340 0.057 0.000 0.202 58 Q C 2.065 178.069 176.000 0.005 0.000 0.970 58 Q CA 1.154 56.903 55.803 -0.091 0.000 0.855 58 Q CB -0.460 28.117 28.738 -0.269 0.000 0.911 58 Q HN 0.781 nan 8.270 nan 0.000 0.438 59 I N 0.202 120.757 120.570 -0.024 0.000 2.252 59 I HA -0.225 3.979 4.170 0.057 0.000 0.245 59 I C 2.684 178.785 176.117 -0.026 0.000 1.102 59 I CA 0.823 62.109 61.300 -0.023 0.000 1.385 59 I CB -0.211 37.765 38.000 -0.040 0.000 1.064 59 I HN 0.153 nan 8.210 nan 0.000 0.414 60 R N 1.060 121.519 120.500 -0.069 0.000 2.096 60 R HA -0.194 4.180 4.340 0.057 0.000 0.235 60 R C 2.067 178.360 176.300 -0.011 0.000 1.127 60 R CA 1.611 57.655 56.100 -0.093 0.000 0.968 60 R CB -0.029 30.151 30.300 -0.201 0.000 0.861 60 R HN 0.374 nan 8.270 nan 0.000 0.440 61 E N -0.111 120.106 120.200 0.028 0.000 2.077 61 E HA -0.161 4.223 4.350 0.057 0.000 0.193 61 E C 1.914 178.589 176.600 0.125 0.000 0.989 61 E CA 1.349 57.781 56.400 0.053 0.000 0.800 61 E CB -0.124 29.684 29.700 0.179 0.000 0.746 61 E HN 0.419 nan 8.360 nan 0.000 0.452 62 A N 0.807 123.775 122.820 0.247 0.000 1.908 62 A HA -0.204 4.150 4.320 0.057 0.000 0.218 62 A C 2.157 179.821 177.584 0.133 0.000 1.181 62 A CA 1.282 53.489 52.037 0.284 0.000 0.627 62 A CB -0.572 18.527 19.000 0.166 0.000 0.818 62 A HN 0.161 nan 8.150 nan 0.000 0.445 63 I N -2.088 118.519 120.570 0.062 0.000 2.162 63 I HA -0.181 4.023 4.170 0.057 0.000 0.238 63 I C 2.665 178.819 176.117 0.062 0.000 1.076 63 I CA 1.611 62.933 61.300 0.037 0.000 1.353 63 I CB -0.488 37.523 38.000 0.018 0.000 1.063 63 I HN 0.528 nan 8.210 nan 0.000 0.408 64 H N 0.667 119.703 119.070 -0.056 0.000 2.355 64 H HA -0.050 4.540 4.556 0.057 0.000 0.303 64 H C 2.138 177.369 175.328 -0.162 0.000 1.061 64 H CA 1.584 57.579 56.048 -0.089 0.000 1.368 64 H CB 0.347 30.044 29.762 -0.108 0.000 1.412 64 H HN 0.250 nan 8.280 nan 0.000 0.523 65 M N -0.505 118.913 119.600 -0.303 0.000 2.447 65 M HA -0.055 4.459 4.480 0.057 0.000 0.266 65 M C 0.889 176.837 176.300 -0.586 0.000 1.120 65 M CA 1.179 56.090 55.300 -0.648 0.000 1.166 65 M CB 0.241 32.344 32.600 -0.829 0.000 1.349 65 M HN 0.123 nan 8.290 nan 0.000 0.463 66 Y N -1.067 119.202 120.300 -0.051 0.000 2.535 66 Y HA 0.425 5.009 4.550 0.056 0.000 0.266 66 Y C 2.306 178.315 175.900 0.181 0.000 1.088 66 Y CA 0.341 58.459 58.100 0.031 0.000 1.285 66 Y CB -0.916 37.498 38.460 -0.077 0.000 1.166 66 Y HN 0.252 nan 8.280 nan 0.000 0.525 67 G N 1.794 110.762 108.800 0.281 0.000 2.469 67 G HA2 -0.217 3.777 3.960 0.057 0.000 0.219 67 G HA3 -0.217 3.777 3.960 0.057 0.000 0.219 67 G C -0.719 174.383 174.900 0.337 0.000 1.150 67 G CA 0.977 46.286 45.100 0.348 0.000 0.763 67 G HN 0.278 nan 8.290 nan 0.000 0.561 68 P HA -0.035 nan 4.420 nan 0.000 0.215 68 P C 1.305 178.664 177.300 0.099 0.000 1.153 68 P CA 1.218 64.385 63.100 0.111 0.000 0.853 68 P CB 0.031 31.751 31.700 0.034 0.000 0.788 69 D N -1.790 118.675 120.400 0.108 0.000 2.219 69 D HA -0.137 4.537 4.640 0.057 0.000 0.205 69 D C 1.412 177.695 176.300 -0.027 0.000 0.970 69 D CA 1.184 55.194 54.000 0.017 0.000 0.851 69 D CB -0.390 40.393 40.800 -0.029 0.000 0.943 69 D HN 0.307 nan 8.370 nan 0.000 0.488 70 Y N -0.050 120.281 120.300 0.052 0.000 2.529 70 Y HA 0.206 4.791 4.550 0.057 0.000 0.290 70 Y C 1.754 177.567 175.900 -0.144 0.000 1.177 70 Y CA 0.484 58.600 58.100 0.028 0.000 1.305 70 Y CB 0.575 39.145 38.460 0.184 0.000 1.047 70 Y HN 0.024 nan 8.280 nan 0.000 0.522 71 G N -0.743 108.049 108.800 -0.014 0.000 2.138 71 G HA2 -0.243 3.751 3.960 0.057 0.000 0.193 71 G HA3 -0.243 3.751 3.960 0.057 0.000 0.193 71 G C -0.425 174.297 174.900 -0.296 0.000 0.998 71 G CA -0.654 44.333 45.100 -0.189 0.000 0.668 71 G HN 0.149 nan 8.290 nan 0.000 0.516 72 F N 1.251 121.244 119.950 0.071 0.000 2.402 72 F HA 0.568 5.129 4.527 0.058 0.000 0.355 72 F C -0.029 175.792 175.800 0.035 0.000 1.123 72 F CA -1.437 56.592 58.000 0.049 0.000 1.021 72 F CB 1.940 40.969 39.000 0.048 0.000 1.160 72 F HN 0.023 nan 8.300 nan 0.000 0.451 73 D N 3.034 123.538 120.400 0.172 0.000 2.441 73 D HA 0.315 4.989 4.640 0.057 0.000 0.231 73 D C -0.579 175.790 176.300 0.116 0.000 1.073 73 D CA -0.214 53.848 54.000 0.104 0.000 0.850 73 D CB 0.956 41.790 40.800 0.057 0.000 1.062 73 D HN 0.544 nan 8.370 nan 0.000 0.524 74 T N 0.253 114.870 114.554 0.105 0.000 2.908 74 T HA 0.720 5.104 4.350 0.057 0.000 0.290 74 T C -0.204 174.538 174.700 0.070 0.000 1.034 74 T CA -0.784 61.370 62.100 0.088 0.000 1.010 74 T CB 1.650 70.568 68.868 0.084 0.000 1.068 74 T HN 0.161 nan 8.240 nan 0.000 0.481 75 T N 2.290 116.880 114.554 0.061 0.000 2.792 75 T HA 0.484 4.868 4.350 0.057 0.000 0.280 75 T C 0.145 174.878 174.700 0.056 0.000 0.990 75 T CA -0.639 61.496 62.100 0.058 0.000 0.960 75 T CB 0.648 69.545 68.868 0.049 0.000 0.939 75 T HN 0.625 nan 8.240 nan 0.000 0.439 76 I N 4.040 124.646 120.570 0.059 0.000 2.329 76 I HA 0.101 4.305 4.170 0.057 0.000 0.295 76 I C 1.187 177.340 176.117 0.060 0.000 1.109 76 I CA -0.316 61.017 61.300 0.055 0.000 1.297 76 I CB 0.085 38.109 38.000 0.040 0.000 1.433 76 I HN 0.706 nan 8.210 nan 0.000 0.509 77 N N 4.605 123.340 118.700 0.059 0.000 2.069 77 N HA -0.148 4.627 4.740 0.057 0.000 0.191 77 N C 0.542 176.090 175.510 0.063 0.000 1.031 77 N CA 1.341 54.423 53.050 0.054 0.000 0.852 77 N CB 0.111 38.626 38.487 0.047 0.000 1.018 77 N HN 0.505 nan 8.380 nan 0.000 0.423 78 K N -0.462 119.990 120.400 0.086 0.000 2.543 78 K HA 0.189 4.543 4.320 0.057 0.000 0.255 78 K C -2.011 174.709 176.600 0.199 0.000 0.934 78 K CA -0.597 55.755 56.287 0.108 0.000 0.810 78 K CB 1.090 33.632 32.500 0.069 0.000 1.315 78 K HN -0.141 nan 8.250 nan 0.000 0.433 79 F N 4.519 124.489 119.950 0.033 0.000 2.361 79 F HA 0.404 4.964 4.527 0.056 0.000 0.364 79 F C -0.675 175.177 175.800 0.087 0.000 1.117 79 F CA -1.343 56.691 58.000 0.058 0.000 1.071 79 F CB 0.784 39.822 39.000 0.062 0.000 1.188 79 F HN 0.460 nan 8.300 nan 0.000 0.464 80 N N 7.231 125.845 118.700 -0.144 0.000 2.589 80 N HA -0.014 4.760 4.740 0.057 0.000 0.232 80 N C 1.046 176.325 175.510 -0.385 0.000 1.015 80 N CA -0.301 52.609 53.050 -0.234 0.000 0.931 80 N CB 0.071 38.528 38.487 -0.051 0.000 1.150 80 N HN 0.936 nan 8.380 nan 0.000 0.512 81 W N 3.688 124.522 121.300 -0.777 0.000 2.325 81 W HA -0.179 4.517 4.660 0.060 0.000 0.299 81 W C 1.328 177.690 176.519 -0.260 0.000 1.215 81 W CA 1.124 58.114 57.345 -0.593 0.000 1.244 81 W CB 0.326 29.526 29.460 -0.434 0.000 1.140 81 W HN 0.618 nan 8.180 nan 0.000 0.523 82 E N -0.401 119.805 120.200 0.010 0.000 2.077 82 E HA -0.187 4.197 4.350 0.057 0.000 0.193 82 E C 1.942 178.499 176.600 -0.071 0.000 0.989 82 E CA 2.116 58.503 56.400 -0.021 0.000 0.800 82 E CB -0.235 29.472 29.700 0.012 0.000 0.746 82 E HN 0.129 nan 8.360 nan 0.000 0.452 83 T N 1.977 116.495 114.554 -0.061 0.000 2.684 83 T HA -0.194 4.190 4.350 0.057 0.000 0.267 83 T C 1.886 176.552 174.700 -0.056 0.000 1.036 83 T CA 1.342 63.419 62.100 -0.039 0.000 1.148 83 T CB -0.375 68.490 68.868 -0.005 0.000 0.863 83 T HN 0.136 nan 8.240 nan 0.000 0.436 84 L N 1.125 122.300 121.223 -0.081 0.000 2.012 84 L HA -0.072 4.302 4.340 0.057 0.000 0.210 84 L C 2.028 178.796 176.870 -0.170 0.000 1.073 84 L CA 1.686 56.472 54.840 -0.090 0.000 0.748 84 L CB -0.728 41.285 42.059 -0.077 0.000 0.891 84 L HN 0.139 nan 8.230 nan 0.000 0.431 85 I N 0.192 120.594 120.570 -0.281 0.000 2.202 85 I HA -0.190 4.014 4.170 0.057 0.000 0.242 85 I C 2.750 178.801 176.117 -0.109 0.000 1.091 85 I CA 1.354 62.508 61.300 -0.245 0.000 1.368 85 I CB -2.131 35.679 38.000 -0.316 0.000 1.058 85 I HN 0.369 nan 8.210 nan 0.000 0.410 86 A N 0.569 123.342 122.820 -0.078 0.000 1.859 86 A HA -0.245 4.109 4.320 0.057 0.000 0.217 86 A C 2.603 180.175 177.584 -0.020 0.000 1.198 86 A CA 2.576 54.592 52.037 -0.035 0.000 0.629 86 A CB -1.134 17.852 19.000 -0.024 0.000 0.830 86 A HN 0.418 nan 8.150 nan 0.000 0.446 87 S N -1.142 114.543 115.700 -0.024 0.000 2.387 87 S HA -0.215 4.289 4.470 0.057 0.000 0.230 87 S C 2.099 176.707 174.600 0.013 0.000 1.035 87 S CA 1.655 59.850 58.200 -0.009 0.000 1.014 87 S CB -0.340 62.848 63.200 -0.020 0.000 0.836 87 S HN 0.638 nan 8.310 nan 0.000 0.466 88 R N 0.410 120.910 120.500 0.001 0.000 2.075 88 R HA -0.044 4.330 4.340 0.057 0.000 0.226 88 R C 2.195 178.533 176.300 0.063 0.000 1.114 88 R CA 1.614 57.739 56.100 0.042 0.000 0.972 88 R CB -0.569 29.732 30.300 0.002 0.000 0.869 88 R HN 0.287 nan 8.270 nan 0.000 0.437 89 T N 0.820 115.382 114.554 0.013 0.000 2.746 89 T HA -0.105 4.279 4.350 0.057 0.000 0.267 89 T C 1.783 176.484 174.700 0.001 0.000 1.039 89 T CA 1.403 63.503 62.100 -0.000 0.000 1.142 89 T CB -0.256 68.609 68.868 -0.005 0.000 0.866 89 T HN 0.448 nan 8.240 nan 0.000 0.444 90 A N 0.461 123.296 122.820 0.024 0.000 1.933 90 A HA -0.089 4.265 4.320 0.057 0.000 0.218 90 A C 2.084 179.693 177.584 0.043 0.000 1.175 90 A CA 1.412 53.465 52.037 0.027 0.000 0.628 90 A CB -0.961 18.060 19.000 0.034 0.000 0.814 90 A HN 0.549 nan 8.150 nan 0.000 0.444 91 Y N 0.616 120.879 120.300 -0.062 0.000 2.128 91 Y HA -0.192 4.399 4.550 0.069 0.000 0.284 91 Y C 2.030 177.863 175.900 -0.111 0.000 1.154 91 Y CA 1.538 59.595 58.100 -0.072 0.000 1.149 91 Y CB -0.367 38.057 38.460 -0.060 0.000 0.976 91 Y HN 0.275 nan 8.280 nan 0.000 0.505 92 I N -0.027 120.420 120.570 -0.206 0.000 2.361 92 I HA -0.299 3.905 4.170 0.057 0.000 0.251 92 I C 1.718 177.542 176.117 -0.488 0.000 1.133 92 I CA 1.596 62.657 61.300 -0.398 0.000 1.413 92 I CB -0.438 37.402 38.000 -0.267 0.000 1.073 92 I HN 0.248 nan 8.210 nan 0.000 0.424 93 D N 0.494 120.745 120.400 -0.248 0.000 2.178 93 D HA -0.125 4.549 4.640 0.057 0.000 0.202 93 D C 2.245 178.493 176.300 -0.086 0.000 0.974 93 D CA 0.852 54.791 54.000 -0.103 0.000 0.841 93 D CB -0.172 40.627 40.800 -0.001 0.000 0.953 93 D HN 0.281 nan 8.370 nan 0.000 0.478 94 R N 0.321 120.741 120.500 -0.134 0.000 2.070 94 R HA -0.051 4.323 4.340 0.057 0.000 0.233 94 R C 2.565 178.746 176.300 -0.197 0.000 1.137 94 R CA 0.747 56.769 56.100 -0.131 0.000 0.945 94 R CB -0.289 29.942 30.300 -0.116 0.000 0.845 94 R HN 0.179 nan 8.270 nan 0.000 0.430 95 I N 0.060 120.420 120.570 -0.351 0.000 2.151 95 I HA -0.343 3.861 4.170 0.057 0.000 0.243 95 I C 2.197 178.218 176.117 -0.159 0.000 1.080 95 I CA 1.332 62.413 61.300 -0.366 0.000 1.339 95 I CB -0.485 37.238 38.000 -0.462 0.000 1.039 95 I HN 0.293 nan 8.210 nan 0.000 0.409 96 H N 0.213 119.253 119.070 -0.050 0.000 2.390 96 H HA -0.141 4.443 4.556 0.047 0.000 0.298 96 H C 2.431 177.777 175.328 0.031 0.000 1.106 96 H CA 1.846 57.934 56.048 0.066 0.000 1.297 96 H CB -0.857 28.925 29.762 0.033 0.000 1.375 96 H HN 0.310 nan 8.280 nan 0.000 0.509 97 T N 0.214 114.821 114.554 0.089 0.000 2.821 97 T HA -0.081 4.303 4.350 0.057 0.000 0.267 97 T C 2.312 177.013 174.700 0.002 0.000 1.046 97 T CA 1.344 63.466 62.100 0.037 0.000 1.139 97 T CB -0.065 68.807 68.868 0.007 0.000 0.871 97 T HN 0.364 nan 8.240 nan 0.000 0.454 98 S N 0.741 116.400 115.700 -0.069 0.000 2.356 98 S HA -0.089 4.415 4.470 0.057 0.000 0.223 98 S C 1.756 176.315 174.600 -0.069 0.000 1.032 98 S CA 0.934 59.063 58.200 -0.119 0.000 1.005 98 S CB -0.553 62.499 63.200 -0.246 0.000 0.867 98 S HN 0.434 nan 8.310 nan 0.000 0.449 99 Y N 2.259 122.554 120.300 -0.008 0.000 2.165 99 Y HA -0.119 4.418 4.550 -0.021 0.000 0.286 99 Y C 2.453 178.344 175.900 -0.015 0.000 1.155 99 Y CA 0.762 58.858 58.100 -0.008 0.000 1.164 99 Y CB -0.738 37.727 38.460 0.008 0.000 0.978 99 Y HN 0.379 nan 8.280 nan 0.000 0.513 100 E N -0.394 119.899 120.200 0.154 0.000 2.077 100 E HA -0.235 4.149 4.350 0.057 0.000 0.193 100 E C 2.130 178.759 176.600 0.048 0.000 0.989 100 E CA 1.008 57.451 56.400 0.071 0.000 0.800 100 E CB -0.361 29.363 29.700 0.041 0.000 0.746 100 E HN 0.507 nan 8.360 nan 0.000 0.452 101 N N 0.879 119.602 118.700 0.038 0.000 2.104 101 N HA -0.160 4.614 4.740 0.057 0.000 0.190 101 N C 1.923 177.443 175.510 0.017 0.000 1.024 101 N CA 1.255 54.314 53.050 0.016 0.000 0.853 101 N CB 0.153 38.639 38.487 -0.003 0.000 1.008 101 N HN -0.008 nan 8.380 nan 0.000 0.424 102 V N 1.771 121.705 119.914 0.033 0.000 2.307 102 V HA -0.199 3.955 4.120 0.057 0.000 0.245 102 V C 2.535 178.647 176.094 0.031 0.000 1.045 102 V CA 1.239 63.559 62.300 0.035 0.000 1.024 102 V CB -0.501 31.363 31.823 0.068 0.000 0.651 102 V HN 0.292 nan 8.190 nan 0.000 0.449 103 L N 0.365 121.613 121.223 0.041 0.000 2.083 103 L HA -0.095 4.280 4.340 0.057 0.000 0.209 103 L C 2.594 179.466 176.870 0.003 0.000 1.083 103 L CA 1.726 56.575 54.840 0.015 0.000 0.752 103 L CB -1.036 41.027 42.059 0.007 0.000 0.899 103 L HN 0.474 nan 8.230 nan 0.000 0.433 104 G N -0.300 108.504 108.800 0.007 0.000 2.404 104 G HA2 -0.207 3.787 3.960 0.057 0.000 0.215 104 G HA3 -0.207 3.787 3.960 0.057 0.000 0.215 104 G C 1.660 176.560 174.900 -0.000 0.000 1.174 104 G CA 0.342 45.443 45.100 0.003 0.000 0.780 104 G HN 0.260 nan 8.290 nan 0.000 0.537 105 K N 0.369 120.768 120.400 -0.001 0.000 2.209 105 K HA -0.035 4.319 4.320 0.057 0.000 0.204 105 K C 1.729 178.323 176.600 -0.010 0.000 1.048 105 K CA 0.840 57.124 56.287 -0.006 0.000 0.940 105 K CB -0.049 32.447 32.500 -0.008 0.000 0.729 105 K HN 0.144 nan 8.250 nan 0.000 0.451 106 N N 0.952 119.646 118.700 -0.011 0.000 2.398 106 N HA -0.042 4.732 4.740 0.057 0.000 0.188 106 N C -0.136 175.365 175.510 -0.014 0.000 1.122 106 N CA 0.245 53.283 53.050 -0.019 0.000 0.866 106 N CB 0.076 38.551 38.487 -0.021 0.000 0.970 106 N HN 0.166 nan 8.380 nan 0.000 0.462 107 N N -0.038 118.659 118.700 -0.006 0.000 2.776 107 N HA -0.155 4.619 4.740 0.057 0.000 0.249 107 N C -1.007 174.508 175.510 0.007 0.000 1.111 107 N CA 0.258 53.309 53.050 0.002 0.000 0.711 107 N CB -1.183 37.307 38.487 0.004 0.000 1.065 107 N HN -0.071 nan 8.380 nan 0.000 0.556 108 V N 1.138 121.048 119.914 -0.007 0.000 2.530 108 V HA 0.125 4.279 4.120 0.057 0.000 0.282 108 V C 0.506 176.584 176.094 -0.027 0.000 1.048 108 V CA -0.283 62.002 62.300 -0.025 0.000 0.997 108 V CB 1.442 33.239 31.823 -0.044 0.000 0.987 108 V HN 0.052 nan 8.190 nan 0.000 0.477 109 D N 3.699 124.077 120.400 -0.036 0.000 2.339 109 D HA 0.267 4.941 4.640 0.057 0.000 0.256 109 D C -0.184 176.058 176.300 -0.097 0.000 1.214 109 D CA 0.100 54.079 54.000 -0.034 0.000 0.877 109 D CB 1.414 42.223 40.800 0.016 0.000 1.111 109 D HN 0.271 nan 8.370 nan 0.000 0.478 110 V N 3.869 123.743 119.914 -0.068 0.000 2.465 110 V HA 0.390 4.544 4.120 0.057 0.000 0.279 110 V C 0.647 176.694 176.094 -0.077 0.000 1.045 110 V CA -0.682 61.565 62.300 -0.088 0.000 0.938 110 V CB 1.172 32.953 31.823 -0.070 0.000 0.986 110 V HN 0.327 nan 8.190 nan 0.000 0.467 111 I N 3.947 124.460 120.570 -0.095 0.000 2.418 111 I HA 0.426 4.630 4.170 0.057 0.000 0.287 111 I C -0.236 175.841 176.117 -0.066 0.000 1.008 111 I CA -0.883 60.375 61.300 -0.070 0.000 1.104 111 I CB 1.952 39.905 38.000 -0.079 0.000 1.264 111 I HN 0.482 nan 8.210 nan 0.000 0.438 112 K N 5.073 125.447 120.400 -0.044 0.000 2.284 112 K HA 0.740 5.095 4.320 0.057 0.000 0.287 112 K C -0.313 176.278 176.600 -0.015 0.000 1.081 112 K CA -0.012 56.254 56.287 -0.035 0.000 0.910 112 K CB 0.800 33.282 32.500 -0.031 0.000 1.088 112 K HN 0.853 nan 8.250 nan 0.000 0.478 113 G N 2.748 111.548 108.800 -0.001 0.000 2.316 113 G HA2 0.205 4.199 3.960 0.057 0.000 0.296 113 G HA3 0.205 4.199 3.960 0.057 0.000 0.296 113 G C -2.155 172.792 174.900 0.078 0.000 1.399 113 G CA -1.061 44.063 45.100 0.040 0.000 0.833 113 G HN 0.393 nan 8.290 nan 0.000 0.565 114 F N 1.566 121.488 119.950 -0.045 0.000 2.411 114 F HA 0.751 5.312 4.527 0.057 0.000 0.352 114 F C 0.455 176.220 175.800 -0.058 0.000 1.123 114 F CA -0.162 57.811 58.000 -0.045 0.000 1.044 114 F CB 1.332 40.315 39.000 -0.028 0.000 1.135 114 F HN 0.803 nan 8.300 nan 0.000 0.461 115 A N 6.925 129.494 122.820 -0.419 0.000 2.295 115 A HA 0.877 5.232 4.320 0.057 0.000 0.318 115 A C -0.634 176.710 177.584 -0.399 0.000 1.134 115 A CA -0.697 51.141 52.037 -0.333 0.000 0.827 115 A CB 0.900 19.676 19.000 -0.373 0.000 1.136 115 A HN 0.896 nan 8.150 nan 0.000 0.493 116 R N 0.030 120.389 120.500 -0.234 0.000 2.698 116 R HA 0.446 4.820 4.340 0.057 0.000 0.275 116 R C -1.721 174.484 176.300 -0.158 0.000 1.001 116 R CA -0.519 55.514 56.100 -0.111 0.000 0.896 116 R CB 1.713 32.054 30.300 0.068 0.000 1.218 116 R HN 0.629 nan 8.270 nan 0.000 0.462 117 F N 0.751 120.689 119.950 -0.020 0.000 2.399 117 F HA 0.121 4.684 4.527 0.059 0.000 0.342 117 F C 1.371 177.174 175.800 0.006 0.000 1.106 117 F CA -0.127 57.867 58.000 -0.010 0.000 1.196 117 F CB 1.114 40.106 39.000 -0.013 0.000 1.163 117 F HN 0.216 nan 8.300 nan 0.000 0.547 118 V N 0.800 120.827 119.914 0.190 0.000 2.788 118 V HA 0.054 4.208 4.120 0.057 0.000 0.241 118 V C -0.322 175.853 176.094 0.134 0.000 1.083 118 V CA 1.279 63.652 62.300 0.122 0.000 1.103 118 V CB 0.006 31.874 31.823 0.075 0.000 0.800 118 V HN 0.952 nan 8.190 nan 0.000 0.476 119 D N -3.242 117.264 120.400 0.178 0.000 2.779 119 D HA 0.447 5.121 4.640 0.057 0.000 0.331 119 D C 0.762 177.183 176.300 0.201 0.000 1.331 119 D CA 0.044 54.123 54.000 0.132 0.000 0.866 119 D CB 0.937 41.784 40.800 0.077 0.000 1.409 119 D HN -0.008 nan 8.370 nan 0.000 0.486 120 A N -0.745 122.134 122.820 0.097 0.000 2.042 120 A HA -0.155 4.199 4.320 0.057 0.000 0.222 120 A C 1.434 179.118 177.584 0.166 0.000 1.167 120 A CA 1.396 53.483 52.037 0.085 0.000 0.649 120 A CB -0.457 18.549 19.000 0.010 0.000 0.809 120 A HN 0.338 nan 8.150 nan 0.000 0.457 121 K N -0.568 119.922 120.400 0.150 0.000 2.501 121 K HA 0.178 4.532 4.320 0.057 0.000 0.204 121 K C -0.755 175.922 176.600 0.128 0.000 1.067 121 K CA 0.285 56.653 56.287 0.136 0.000 1.060 121 K CB 0.796 33.355 32.500 0.098 0.000 0.873 121 K HN 0.378 nan 8.250 nan 0.000 0.540 122 T N 1.006 115.641 114.554 0.136 0.000 2.893 122 T HA 0.593 4.978 4.350 0.057 0.000 0.293 122 T C -0.423 174.287 174.700 0.017 0.000 1.027 122 T CA -0.572 61.575 62.100 0.078 0.000 0.988 122 T CB 2.075 70.988 68.868 0.076 0.000 1.043 122 T HN -0.089 nan 8.240 nan 0.000 0.461 123 L N 1.965 123.156 121.223 -0.053 0.000 2.408 123 L HA 0.599 4.973 4.340 0.057 0.000 0.268 123 L C -0.313 176.509 176.870 -0.080 0.000 0.986 123 L CA -0.928 53.815 54.840 -0.161 0.000 0.820 123 L CB 2.221 44.125 42.059 -0.258 0.000 1.303 123 L HN 0.574 nan 8.230 nan 0.000 0.411 124 E N 3.027 123.185 120.200 -0.070 0.000 2.179 124 E HA 0.609 4.993 4.350 0.057 0.000 0.275 124 E C -1.866 174.713 176.600 -0.034 0.000 0.945 124 E CA -0.533 55.853 56.400 -0.024 0.000 0.792 124 E CB 2.219 31.924 29.700 0.007 0.000 1.125 124 E HN 0.330 nan 8.360 nan 0.000 0.397 125 V N 4.252 124.156 119.914 -0.017 0.000 2.711 125 V HA 0.233 4.387 4.120 0.057 0.000 0.304 125 V C -0.020 176.081 176.094 0.010 0.000 1.097 125 V CA -1.125 61.169 62.300 -0.010 0.000 0.906 125 V CB 1.655 33.454 31.823 -0.039 0.000 1.015 125 V HN 0.815 nan 8.190 nan 0.000 0.427 126 N N 3.193 121.908 118.700 0.026 0.000 2.696 126 N HA -0.247 4.527 4.740 0.057 0.000 0.249 126 N C 1.295 176.816 175.510 0.018 0.000 1.090 126 N CA 2.003 55.066 53.050 0.022 0.000 0.716 126 N CB -1.001 37.494 38.487 0.015 0.000 1.020 126 N HN 1.743 nan 8.380 nan 0.000 0.548 127 G N -0.665 108.147 108.800 0.020 0.000 2.284 127 G HA2 -0.379 3.615 3.960 0.057 0.000 0.247 127 G HA3 -0.379 3.615 3.960 0.057 0.000 0.247 127 G C -0.078 174.832 174.900 0.016 0.000 1.012 127 G CA 0.702 45.812 45.100 0.017 0.000 0.618 127 G HN 0.674 nan 8.290 nan 0.000 0.521 128 E N 1.014 121.223 120.200 0.015 0.000 2.366 128 E HA 0.519 4.903 4.350 0.057 0.000 0.266 128 E C -0.370 176.239 176.600 0.016 0.000 1.051 128 E CA 0.070 56.480 56.400 0.017 0.000 0.884 128 E CB 0.496 30.208 29.700 0.020 0.000 1.006 128 E HN 0.099 nan 8.360 nan 0.000 0.417 129 T N 4.588 119.155 114.554 0.021 0.000 2.794 129 T HA 0.456 4.840 4.350 0.057 0.000 0.280 129 T C -0.256 174.467 174.700 0.039 0.000 0.987 129 T CA -0.508 61.606 62.100 0.023 0.000 0.993 129 T CB 0.242 69.125 68.868 0.026 0.000 0.939 129 T HN 0.447 nan 8.240 nan 0.000 0.449 130 I N 0.201 120.799 120.570 0.045 0.000 2.785 130 I HA 0.896 5.100 4.170 0.057 0.000 0.302 130 I C -0.347 175.828 176.117 0.096 0.000 1.069 130 I CA -0.774 60.584 61.300 0.096 0.000 1.045 130 I CB 2.620 40.715 38.000 0.158 0.000 1.236 130 I HN 0.483 nan 8.210 nan 0.000 0.429 131 T N 2.586 117.224 114.554 0.140 0.000 2.903 131 T HA 0.897 5.281 4.350 0.057 0.000 0.299 131 T C -1.109 173.667 174.700 0.127 0.000 1.093 131 T CA -0.159 62.038 62.100 0.161 0.000 1.002 131 T CB 1.685 70.679 68.868 0.209 0.000 1.127 131 T HN 1.250 nan 8.240 nan 0.000 0.488 132 A N 2.050 124.941 122.820 0.117 0.000 2.599 132 A HA 0.642 4.997 4.320 0.057 0.000 0.290 132 A C -0.046 177.621 177.584 0.139 0.000 1.101 132 A CA -0.551 51.510 52.037 0.039 0.000 0.674 132 A CB 0.916 19.968 19.000 0.087 0.000 1.277 132 A HN 0.778 nan 8.150 nan 0.000 0.419 133 D N -0.170 120.295 120.400 0.109 0.000 2.355 133 D HA 0.084 4.758 4.640 0.057 0.000 0.206 133 D C -0.466 175.684 176.300 -0.250 0.000 1.010 133 D CA 0.986 54.949 54.000 -0.060 0.000 0.875 133 D CB 0.217 40.936 40.800 -0.135 0.000 0.966 133 D HN 0.527 nan 8.370 nan 0.000 0.512 134 H N 0.118 119.423 119.070 0.391 0.000 2.609 134 H HA 0.495 5.085 4.556 0.056 0.000 0.344 134 H C -0.310 175.364 175.328 0.576 0.000 1.040 134 H CA -0.348 56.051 56.048 0.584 0.000 1.216 134 H CB 2.085 32.293 29.762 0.743 0.000 1.529 134 H HN -0.117 nan 8.280 nan 0.000 0.519 135 I N 3.914 124.796 120.570 0.521 0.000 2.499 135 I HA 0.105 4.309 4.170 0.057 0.000 0.288 135 I C -0.719 175.616 176.117 0.363 0.000 1.048 135 I CA -0.857 60.627 61.300 0.308 0.000 1.062 135 I CB 2.579 40.708 38.000 0.215 0.000 1.238 135 I HN 0.173 nan 8.210 nan 0.000 0.426 136 L N 7.955 129.316 121.223 0.230 0.000 2.282 136 L HA 0.554 4.929 4.340 0.057 0.000 0.288 136 L C -0.592 176.355 176.870 0.128 0.000 1.033 136 L CA 0.028 55.025 54.840 0.261 0.000 0.807 136 L CB 0.943 43.109 42.059 0.178 0.000 1.209 136 L HN 0.403 nan 8.230 nan 0.000 0.423 137 I N 6.133 126.798 120.570 0.160 0.000 2.291 137 I HA 0.381 4.585 4.170 0.057 0.000 0.292 137 I C 0.369 176.535 176.117 0.080 0.000 1.064 137 I CA -0.136 61.233 61.300 0.116 0.000 1.269 137 I CB 1.004 39.104 38.000 0.166 0.000 1.418 137 I HN 0.807 nan 8.210 nan 0.000 0.485 138 A N 4.010 126.849 122.820 0.031 0.000 3.215 138 A HA 0.311 4.665 4.320 0.057 0.000 0.320 138 A C 1.065 178.655 177.584 0.011 0.000 1.084 138 A CA -0.445 51.611 52.037 0.033 0.000 0.969 138 A CB -0.445 18.566 19.000 0.019 0.000 1.064 138 A HN 0.747 nan 8.150 nan 0.000 0.513 139 T N -2.543 112.024 114.554 0.022 0.000 3.129 139 T HA 0.421 4.805 4.350 0.057 0.000 0.251 139 T C 1.323 176.048 174.700 0.042 0.000 1.117 139 T CA 0.787 62.894 62.100 0.013 0.000 1.034 139 T CB -0.343 68.528 68.868 0.004 0.000 0.968 139 T HN 1.899 nan 8.240 nan 0.000 0.526 140 G N 0.560 109.396 108.800 0.059 0.000 2.578 140 G HA2 0.192 4.186 3.960 0.057 0.000 0.275 140 G HA3 0.192 4.186 3.960 0.057 0.000 0.275 140 G C 0.125 175.077 174.900 0.087 0.000 1.271 140 G CA -0.285 44.859 45.100 0.073 0.000 0.941 140 G HN 1.191 nan 8.290 nan 0.000 0.564 141 G N -1.198 107.654 108.800 0.087 0.000 3.086 141 G HA2 0.965 4.959 3.960 0.057 0.000 0.282 141 G HA3 0.965 4.959 3.960 0.057 0.000 0.282 141 G C -0.413 174.534 174.900 0.078 0.000 1.343 141 G CA 0.276 45.426 45.100 0.083 0.000 0.895 141 G HN 1.529 nan 8.290 nan 0.000 0.557 142 R N -1.424 119.118 120.500 0.071 0.000 2.752 142 R HA 0.518 4.892 4.340 0.057 0.000 0.271 142 R C -3.296 173.042 176.300 0.063 0.000 1.026 142 R CA -1.677 54.473 56.100 0.083 0.000 0.901 142 R CB 1.205 31.560 30.300 0.091 0.000 1.243 142 R HN 0.248 nan 8.270 nan 0.000 0.463 143 P HA 0.087 nan 4.420 nan 0.000 0.268 143 P C -0.678 176.512 177.300 -0.184 0.000 1.204 143 P CA 0.228 63.309 63.100 -0.031 0.000 0.768 143 P CB 0.853 32.558 31.700 0.010 0.000 0.842 144 S N 1.911 117.474 115.700 -0.228 0.000 2.652 144 S HA 0.407 4.911 4.470 0.057 0.000 0.270 144 S C -0.370 173.849 174.600 -0.635 0.000 1.243 144 S CA -0.367 57.668 58.200 -0.275 0.000 0.999 144 S CB 0.172 63.291 63.200 -0.135 0.000 0.973 144 S HN 0.481 nan 8.310 nan 0.000 0.544 145 H N 0.291 119.252 119.070 -0.180 0.000 2.806 145 H HA 0.461 5.050 4.556 0.056 0.000 0.367 145 H C -2.484 172.569 175.328 -0.458 0.000 1.136 145 H CA -1.352 54.453 56.048 -0.406 0.000 1.178 145 H CB 1.115 30.685 29.762 -0.320 0.000 1.718 145 H HN 0.383 nan 8.280 nan 0.000 0.540 146 P HA 0.063 nan 4.420 nan 0.000 0.276 146 P C -0.461 176.660 177.300 -0.298 0.000 1.244 146 P CA -0.394 62.445 63.100 -0.435 0.000 0.801 146 P CB 1.156 32.512 31.700 -0.573 0.000 1.006 147 D N 1.523 121.811 120.400 -0.187 0.000 2.524 147 D HA 0.359 5.033 4.640 0.057 0.000 0.222 147 D C -0.254 175.979 176.300 -0.110 0.000 1.142 147 D CA -0.377 53.544 54.000 -0.131 0.000 0.973 147 D CB -1.053 39.692 40.800 -0.091 0.000 1.025 147 D HN 0.319 nan 8.370 nan 0.000 0.519 148 I N -1.335 119.165 120.570 -0.116 0.000 2.969 148 I HA 0.639 4.843 4.170 0.057 0.000 0.307 148 I C -2.629 173.467 176.117 -0.034 0.000 1.149 148 I CA -2.987 58.274 61.300 -0.065 0.000 1.008 148 I CB 1.985 39.952 38.000 -0.054 0.000 1.232 148 I HN -0.146 nan 8.210 nan 0.000 0.435 149 P HA 0.187 nan 4.420 nan 0.000 0.263 149 P C 0.678 178.008 177.300 0.050 0.000 1.195 149 P CA 1.102 64.210 63.100 0.012 0.000 0.762 149 P CB 0.542 32.258 31.700 0.027 0.000 0.799 150 G N 2.166 110.962 108.800 -0.007 0.000 2.141 150 G HA2 -0.283 3.711 3.960 0.057 0.000 0.242 150 G HA3 -0.283 3.711 3.960 0.057 0.000 0.242 150 G C 0.888 175.767 174.900 -0.034 0.000 0.982 150 G CA 0.048 45.127 45.100 -0.034 0.000 0.662 150 G HN 0.526 nan 8.290 nan 0.000 0.527 151 V N 1.392 121.306 119.914 0.001 0.000 2.594 151 V HA -0.065 4.089 4.120 0.057 0.000 0.253 151 V C 2.542 178.734 176.094 0.164 0.000 1.069 151 V CA 2.753 65.154 62.300 0.168 0.000 1.082 151 V CB -0.002 31.767 31.823 -0.090 0.000 0.680 151 V HN 0.689 nan 8.190 nan 0.000 0.469 152 E N -1.147 118.966 120.200 -0.146 0.000 2.511 152 E HA -0.188 4.196 4.350 0.057 0.000 0.196 152 E C 1.541 178.037 176.600 -0.173 0.000 1.066 152 E CA 0.811 57.108 56.400 -0.172 0.000 0.871 152 E CB -0.612 28.934 29.700 -0.257 0.000 0.863 152 E HN 0.732 nan 8.360 nan 0.000 0.520 153 Y N 1.471 121.846 120.300 0.125 0.000 2.475 153 Y HA 0.276 4.860 4.550 0.057 0.000 0.289 153 Y C 1.756 177.678 175.900 0.038 0.000 1.121 153 Y CA 0.332 58.469 58.100 0.062 0.000 1.257 153 Y CB -0.338 38.139 38.460 0.029 0.000 1.026 153 Y HN 0.051 nan 8.280 nan 0.000 0.555 154 G N 0.435 109.354 108.800 0.199 0.000 2.451 154 G HA2 0.556 4.550 3.960 0.057 0.000 0.303 154 G HA3 0.556 4.550 3.960 0.057 0.000 0.303 154 G C -0.160 174.807 174.900 0.111 0.000 1.166 154 G CA -0.611 44.448 45.100 -0.068 0.000 0.884 154 G HN 0.169 nan 8.290 nan 0.000 0.514 155 I N -1.711 118.889 120.570 0.050 0.000 3.205 155 I HA 0.823 5.027 4.170 0.057 0.000 0.310 155 I C -0.523 175.769 176.117 0.292 0.000 1.089 155 I CA -1.209 60.201 61.300 0.184 0.000 1.023 155 I CB 2.293 40.372 38.000 0.133 0.000 1.269 155 I HN 0.522 nan 8.210 nan 0.000 0.512 156 D N -0.494 120.107 120.400 0.335 0.000 2.758 156 D HA 0.278 4.952 4.640 0.057 0.000 0.262 156 D C 0.698 177.152 176.300 0.257 0.000 1.113 156 D CA -0.167 54.034 54.000 0.334 0.000 1.114 156 D CB 0.695 41.739 40.800 0.406 0.000 1.363 156 D HN 0.554 nan 8.370 nan 0.000 0.617 157 S N -1.130 114.711 115.700 0.235 0.000 2.447 157 S HA -0.153 4.351 4.470 0.057 0.000 0.233 157 S C 0.921 175.751 174.600 0.383 0.000 1.006 157 S CA 0.920 59.272 58.200 0.253 0.000 0.957 157 S CB -0.497 62.858 63.200 0.258 0.000 0.773 157 S HN 0.406 nan 8.310 nan 0.000 0.507 158 D N 2.428 123.042 120.400 0.357 0.000 2.084 158 D HA 0.024 4.698 4.640 0.057 0.000 0.196 158 D C 2.276 178.766 176.300 0.316 0.000 0.985 158 D CA 1.425 55.648 54.000 0.371 0.000 0.826 158 D CB -1.164 39.793 40.800 0.263 0.000 0.978 158 D HN 0.529 nan 8.370 nan 0.000 0.456 159 G N 0.343 109.292 108.800 0.248 0.000 2.475 159 G HA2 -0.305 3.689 3.960 0.057 0.000 0.220 159 G HA3 -0.305 3.689 3.960 0.057 0.000 0.220 159 G C 1.485 176.484 174.900 0.165 0.000 1.125 159 G CA 0.585 45.799 45.100 0.190 0.000 0.755 159 G HN 0.265 nan 8.290 nan 0.000 0.565 160 F N 0.909 120.865 119.950 0.009 0.000 2.102 160 F HA 0.052 4.612 4.527 0.055 0.000 0.298 160 F C 2.040 177.748 175.800 -0.153 0.000 1.105 160 F CA 1.037 58.959 58.000 -0.130 0.000 1.239 160 F CB -0.252 38.549 39.000 -0.332 0.000 0.991 160 F HN 0.102 nan 8.300 nan 0.000 0.474 161 F N 0.381 120.378 119.950 0.080 0.000 2.604 161 F HA 0.102 4.667 4.527 0.063 0.000 0.298 161 F C 2.263 178.030 175.800 -0.056 0.000 1.131 161 F CA 0.764 58.730 58.000 -0.058 0.000 1.457 161 F CB -1.004 38.061 39.000 0.108 0.000 1.095 161 F HN 0.103 nan 8.300 nan 0.000 0.574 162 A N -0.445 122.441 122.820 0.109 0.000 2.348 162 A HA 0.253 4.607 4.320 0.057 0.000 0.224 162 A C 0.843 178.474 177.584 0.078 0.000 1.227 162 A CA -0.271 51.825 52.037 0.099 0.000 0.885 162 A CB -0.496 18.572 19.000 0.114 0.000 0.933 162 A HN 0.150 nan 8.150 nan 0.000 0.506 163 L N 1.534 122.785 121.223 0.047 0.000 2.584 163 L HA 0.039 4.413 4.340 0.057 0.000 0.272 163 L C -0.803 176.214 176.870 0.245 0.000 1.195 163 L CA -0.945 53.954 54.840 0.098 0.000 0.920 163 L CB 0.910 43.005 42.059 0.061 0.000 1.173 163 L HN 0.258 nan 8.230 nan 0.000 0.489 164 P HA -0.020 nan 4.420 nan 0.000 0.221 164 P C 0.048 177.350 177.300 0.003 0.000 1.150 164 P CA 0.746 63.922 63.100 0.127 0.000 0.800 164 P CB 0.523 32.244 31.700 0.036 0.000 0.787 165 A N -0.847 121.743 122.820 -0.383 0.000 2.602 165 A HA 0.530 4.884 4.320 0.057 0.000 0.290 165 A C -1.514 175.286 177.584 -1.305 0.000 1.114 165 A CA -0.711 50.725 52.037 -1.001 0.000 0.683 165 A CB 0.454 19.166 19.000 -0.480 0.000 1.281 165 A HN 0.038 nan 8.150 nan 0.000 0.416 166 L N 1.859 122.189 121.223 -1.488 0.000 2.369 166 L HA 0.497 4.871 4.340 0.057 0.000 0.279 166 L C -2.149 174.471 176.870 -0.415 0.000 1.108 166 L CA -1.191 53.098 54.840 -0.919 0.000 0.852 166 L CB -0.214 41.490 42.059 -0.592 0.000 1.169 166 L HN 0.451 nan 8.230 nan 0.000 0.452 167 P HA 0.083 nan 4.420 nan 0.000 0.268 167 P C 0.168 177.411 177.300 -0.096 0.000 1.208 167 P CA -0.083 62.934 63.100 -0.139 0.000 0.777 167 P CB 0.570 32.222 31.700 -0.080 0.000 0.875 168 E N 0.692 120.849 120.200 -0.071 0.000 2.107 168 E HA -0.093 4.291 4.350 0.057 0.000 0.191 168 E C 0.011 176.600 176.600 -0.019 0.000 0.982 168 E CA 1.017 57.391 56.400 -0.044 0.000 0.809 168 E CB 0.070 29.748 29.700 -0.037 0.000 0.756 168 E HN 0.339 nan 8.360 nan 0.000 0.459 169 R N 0.152 120.650 120.500 -0.004 0.000 2.532 169 R HA 0.441 4.815 4.340 0.057 0.000 0.297 169 R C -1.453 174.876 176.300 0.048 0.000 0.984 169 R CA -0.380 55.742 56.100 0.038 0.000 0.884 169 R CB 2.505 32.841 30.300 0.060 0.000 1.182 169 R HN -0.167 nan 8.270 nan 0.000 0.442 170 V N 1.465 121.429 119.914 0.082 0.000 2.709 170 V HA 0.787 4.941 4.120 0.057 0.000 0.308 170 V C -0.636 175.547 176.094 0.148 0.000 1.062 170 V CA -0.977 61.369 62.300 0.077 0.000 0.901 170 V CB 2.062 33.920 31.823 0.058 0.000 1.003 170 V HN 0.887 nan 8.190 nan 0.000 0.425 171 A N 4.119 127.007 122.820 0.114 0.000 2.287 171 A HA 0.814 5.168 4.320 0.057 0.000 0.317 171 A C -0.740 176.914 177.584 0.118 0.000 1.220 171 A CA -0.503 51.657 52.037 0.205 0.000 0.835 171 A CB 1.205 20.301 19.000 0.160 0.000 1.180 171 A HN 0.689 nan 8.150 nan 0.000 0.500 172 V N 3.566 123.584 119.914 0.173 0.000 2.370 172 V HA 0.317 4.471 4.120 0.057 0.000 0.279 172 V C -0.159 176.070 176.094 0.226 0.000 1.029 172 V CA -0.420 61.951 62.300 0.119 0.000 0.870 172 V CB 1.402 33.272 31.823 0.078 0.000 0.984 172 V HN 0.593 nan 8.190 nan 0.000 0.451 173 V N 4.362 124.379 119.914 0.171 0.000 2.328 173 V HA 0.878 5.032 4.120 0.057 0.000 0.278 173 V C 0.510 176.753 176.094 0.249 0.000 1.021 173 V CA 0.279 62.730 62.300 0.252 0.000 0.838 173 V CB 0.885 32.832 31.823 0.208 0.000 0.999 173 V HN 1.226 nan 8.190 nan 0.000 0.447 174 G N 4.241 113.171 108.800 0.217 0.000 3.305 174 G HA2 0.357 4.351 3.960 0.057 0.000 0.649 174 G HA3 0.357 4.351 3.960 0.057 0.000 0.649 174 G C -0.421 174.565 174.900 0.143 0.000 1.255 174 G CA -0.309 44.894 45.100 0.170 0.000 1.137 174 G HN 1.335 nan 8.290 nan 0.000 0.535 175 A N 1.679 124.573 122.820 0.125 0.000 3.215 175 A HA 0.840 5.194 4.320 0.057 0.000 0.320 175 A C 1.130 178.758 177.584 0.073 0.000 1.084 175 A CA 0.936 53.024 52.037 0.085 0.000 0.969 175 A CB -0.010 19.028 19.000 0.063 0.000 1.064 175 A HN 1.956 nan 8.150 nan 0.000 0.513 176 G N -0.940 107.927 108.800 0.112 0.000 2.945 176 G HA2 0.393 4.387 3.960 0.057 0.000 0.156 176 G HA3 0.393 4.387 3.960 0.057 0.000 0.156 176 G C 0.579 175.559 174.900 0.133 0.000 1.375 176 G CA -0.174 45.011 45.100 0.142 0.000 1.039 176 G HN 0.264 nan 8.290 nan 0.000 0.586 177 Y N -0.230 120.126 120.300 0.093 0.000 2.097 177 Y HA -0.055 4.530 4.550 0.058 0.000 0.282 177 Y C 2.809 178.754 175.900 0.075 0.000 1.152 177 Y CA 1.533 59.686 58.100 0.089 0.000 1.136 177 Y CB -0.221 38.329 38.460 0.151 0.000 0.975 177 Y HN 0.170 nan 8.280 nan 0.000 0.498 178 I N -1.167 119.568 120.570 0.275 0.000 2.233 178 I HA -0.194 4.010 4.170 0.057 0.000 0.243 178 I C 2.646 178.823 176.117 0.099 0.000 1.093 178 I CA 1.279 62.681 61.300 0.170 0.000 1.380 178 I CB -0.920 37.170 38.000 0.150 0.000 1.067 178 I HN 0.270 nan 8.210 nan 0.000 0.413 179 G N 0.501 109.363 108.800 0.103 0.000 2.446 179 G HA2 -0.210 3.784 3.960 0.057 0.000 0.217 179 G HA3 -0.210 3.784 3.960 0.057 0.000 0.217 179 G C 1.725 176.651 174.900 0.044 0.000 1.168 179 G CA 0.928 46.070 45.100 0.071 0.000 0.771 179 G HN 0.222 nan 8.290 nan 0.000 0.551 180 V N 0.610 120.547 119.914 0.038 0.000 2.343 180 V HA -0.167 3.987 4.120 0.057 0.000 0.247 180 V C 2.743 178.868 176.094 0.052 0.000 1.051 180 V CA 2.311 64.617 62.300 0.010 0.000 1.036 180 V CB -0.400 31.385 31.823 -0.063 0.000 0.654 180 V HN 0.485 nan 8.190 nan 0.000 0.451 181 E N -0.237 120.013 120.200 0.083 0.000 2.028 181 E HA -0.148 4.237 4.350 0.057 0.000 0.191 181 E C 2.287 178.947 176.600 0.100 0.000 0.988 181 E CA 1.182 57.667 56.400 0.141 0.000 0.799 181 E CB -0.167 29.633 29.700 0.166 0.000 0.755 181 E HN 0.469 nan 8.360 nan 0.000 0.447 182 L N 0.474 121.685 121.223 -0.021 0.000 2.046 182 L HA -0.124 4.250 4.340 0.057 0.000 0.208 182 L C 2.622 179.438 176.870 -0.090 0.000 1.077 182 L CA 1.250 55.979 54.840 -0.185 0.000 0.747 182 L CB -0.915 40.912 42.059 -0.386 0.000 0.896 182 L HN 0.272 nan 8.230 nan 0.000 0.432 183 G N -0.014 108.765 108.800 -0.036 0.000 2.476 183 G HA2 -0.256 3.738 3.960 0.057 0.000 0.218 183 G HA3 -0.256 3.738 3.960 0.057 0.000 0.218 183 G C 1.557 176.439 174.900 -0.031 0.000 1.164 183 G CA 0.879 45.966 45.100 -0.021 0.000 0.768 183 G HN 0.500 nan 8.290 nan 0.000 0.560 184 G N -0.095 108.710 108.800 0.009 0.000 2.432 184 G HA2 -0.062 3.932 3.960 0.057 0.000 0.219 184 G HA3 -0.062 3.932 3.960 0.057 0.000 0.219 184 G C 1.742 176.533 174.900 -0.180 0.000 1.135 184 G CA 1.110 46.172 45.100 -0.064 0.000 0.767 184 G HN 0.353 nan 8.290 nan 0.000 0.550 185 V N 1.016 120.983 119.914 0.088 0.000 2.283 185 V HA -0.088 4.066 4.120 0.057 0.000 0.243 185 V C 2.775 178.913 176.094 0.073 0.000 1.039 185 V CA 1.484 63.879 62.300 0.158 0.000 1.016 185 V CB -0.356 31.605 31.823 0.231 0.000 0.650 185 V HN 0.375 nan 8.190 nan 0.000 0.449 186 I N 0.605 121.218 120.570 0.071 0.000 2.226 186 I HA -0.270 3.935 4.170 0.057 0.000 0.245 186 I C 2.365 178.486 176.117 0.006 0.000 1.100 186 I CA 2.135 63.493 61.300 0.096 0.000 1.374 186 I CB -0.527 37.524 38.000 0.086 0.000 1.057 186 I HN 0.427 nan 8.210 nan 0.000 0.413 187 N N 1.124 119.785 118.700 -0.065 0.000 2.084 187 N HA -0.137 4.637 4.740 0.057 0.000 0.190 187 N C 1.937 177.359 175.510 -0.146 0.000 1.030 187 N CA 1.678 54.660 53.050 -0.114 0.000 0.849 187 N CB -0.332 38.067 38.487 -0.146 0.000 1.012 187 N HN 0.260 nan 8.380 nan 0.000 0.423 188 G N -0.069 108.601 108.800 -0.217 0.000 2.470 188 G HA2 -0.123 3.871 3.960 0.057 0.000 0.220 188 G HA3 -0.123 3.871 3.960 0.057 0.000 0.220 188 G C 1.261 176.088 174.900 -0.122 0.000 1.121 188 G CA 0.418 45.397 45.100 -0.202 0.000 0.766 188 G HN 0.334 nan 8.290 nan 0.000 0.553 189 L N -0.101 121.084 121.223 -0.062 0.000 2.591 189 L HA 0.287 4.661 4.340 0.057 0.000 0.228 189 L C 1.975 178.800 176.870 -0.074 0.000 1.133 189 L CA 0.554 55.362 54.840 -0.054 0.000 0.880 189 L CB 0.271 42.401 42.059 0.118 0.000 1.033 189 L HN 0.372 nan 8.230 nan 0.000 0.450 190 G N -0.650 108.096 108.800 -0.090 0.000 2.192 190 G HA2 -0.181 3.813 3.960 0.057 0.000 0.193 190 G HA3 -0.181 3.813 3.960 0.057 0.000 0.193 190 G C 0.320 175.180 174.900 -0.066 0.000 0.999 190 G CA -0.163 44.871 45.100 -0.110 0.000 0.659 190 G HN 0.411 nan 8.290 nan 0.000 0.503 191 A N 0.342 123.140 122.820 -0.036 0.000 2.304 191 A HA 0.664 5.018 4.320 0.057 0.000 0.271 191 A C 0.483 178.040 177.584 -0.046 0.000 1.091 191 A CA -0.177 51.842 52.037 -0.030 0.000 0.812 191 A CB 0.486 19.481 19.000 -0.009 0.000 1.056 191 A HN 0.132 nan 8.150 nan 0.000 0.489 192 K N 1.994 122.371 120.400 -0.039 0.000 2.310 192 K HA 0.287 4.641 4.320 0.057 0.000 0.290 192 K C -0.586 175.964 176.600 -0.084 0.000 1.077 192 K CA 0.351 56.596 56.287 -0.071 0.000 0.922 192 K CB 0.445 32.925 32.500 -0.033 0.000 1.057 192 K HN 0.668 nan 8.250 nan 0.000 0.479 193 T N 3.602 118.061 114.554 -0.158 0.000 2.797 193 T HA 0.328 4.712 4.350 0.057 0.000 0.279 193 T C -0.268 174.285 174.700 -0.245 0.000 0.991 193 T CA -0.693 61.338 62.100 -0.116 0.000 0.979 193 T CB 1.093 69.920 68.868 -0.068 0.000 0.943 193 T HN 0.360 nan 8.240 nan 0.000 0.444 194 H N 1.841 120.922 119.070 0.017 0.000 2.492 194 H HA 0.572 5.162 4.556 0.057 0.000 0.345 194 H C -0.976 174.316 175.328 -0.060 0.000 1.136 194 H CA -0.816 55.219 56.048 -0.022 0.000 1.202 194 H CB 2.351 32.086 29.762 -0.045 0.000 1.524 194 H HN 0.268 nan 8.280 nan 0.000 0.506 195 L N 3.225 124.426 121.223 -0.036 0.000 2.362 195 L HA 0.418 4.792 4.340 0.057 0.000 0.275 195 L C -1.650 175.168 176.870 -0.087 0.000 0.998 195 L CA -0.480 54.362 54.840 0.004 0.000 0.820 195 L CB 0.782 42.835 42.059 -0.009 0.000 1.270 195 L HN 0.346 nan 8.230 nan 0.000 0.415 196 F N 3.033 123.071 119.950 0.146 0.000 2.495 196 F HA 0.687 5.248 4.527 0.056 0.000 0.327 196 F C -0.051 175.806 175.800 0.096 0.000 1.103 196 F CA -0.531 57.549 58.000 0.134 0.000 0.949 196 F CB 1.994 41.035 39.000 0.069 0.000 1.142 196 F HN 0.478 nan 8.300 nan 0.000 0.457 197 E N 2.667 123.006 120.200 0.232 0.000 2.292 197 E HA 0.328 4.712 4.350 0.057 0.000 0.272 197 E C 0.003 176.652 176.600 0.082 0.000 0.881 197 E CA -0.662 55.821 56.400 0.140 0.000 0.754 197 E CB 1.582 31.354 29.700 0.120 0.000 1.201 197 E HN 0.632 nan 8.360 nan 0.000 0.425 198 M N 1.439 121.005 119.600 -0.057 0.000 2.394 198 M HA 0.278 4.792 4.480 0.057 0.000 0.264 198 M C -0.330 175.839 176.300 -0.218 0.000 1.073 198 M CA 0.600 55.790 55.300 -0.184 0.000 1.111 198 M CB -0.010 32.367 32.600 -0.371 0.000 1.401 198 M HN 0.156 nan 8.290 nan 0.000 0.448 199 F N 2.495 122.494 119.950 0.081 0.000 2.321 199 F HA 0.221 4.782 4.527 0.056 0.000 0.318 199 F C 1.411 177.246 175.800 0.058 0.000 1.129 199 F CA -1.310 56.729 58.000 0.064 0.000 1.074 199 F CB 0.178 39.214 39.000 0.060 0.000 1.432 199 F HN 0.157 nan 8.300 nan 0.000 0.502 200 D N -0.576 119.996 120.400 0.287 0.000 2.349 200 D HA 0.238 4.912 4.640 0.057 0.000 0.215 200 D C -0.102 176.264 176.300 0.111 0.000 1.016 200 D CA 0.400 54.492 54.000 0.154 0.000 0.870 200 D CB -0.156 40.712 40.800 0.113 0.000 0.917 200 D HN 0.377 nan 8.370 nan 0.000 0.524 201 A N 0.744 123.642 122.820 0.130 0.000 2.475 201 A HA 0.620 4.974 4.320 0.057 0.000 0.301 201 A C -2.844 174.789 177.584 0.082 0.000 1.059 201 A CA -1.616 50.466 52.037 0.074 0.000 0.710 201 A CB 1.698 20.728 19.000 0.049 0.000 1.288 201 A HN -0.068 nan 8.150 nan 0.000 0.408 202 P HA 0.222 nan 4.420 nan 0.000 0.269 202 P C 0.140 177.410 177.300 -0.049 0.000 1.209 202 P CA 0.355 63.452 63.100 -0.006 0.000 0.776 202 P CB 0.474 32.146 31.700 -0.046 0.000 0.876 203 L N 0.427 121.595 121.223 -0.091 0.000 3.879 203 L HA -0.179 4.195 4.340 0.057 0.000 0.481 203 L C -0.916 175.999 176.870 0.074 0.000 1.232 203 L CA -0.316 54.425 54.840 -0.165 0.000 0.736 203 L CB -1.506 40.114 42.059 -0.731 0.000 1.511 203 L HN 0.427 nan 8.230 nan 0.000 0.830 204 P HA -0.118 nan 4.420 nan 0.000 0.228 204 P C 1.205 178.573 177.300 0.113 0.000 1.151 204 P CA 1.519 64.684 63.100 0.109 0.000 0.770 204 P CB 0.214 31.984 31.700 0.115 0.000 0.786 205 S N -2.858 112.972 115.700 0.216 0.000 2.540 205 S HA 0.161 4.666 4.470 0.057 0.000 0.218 205 S C 0.553 175.240 174.600 0.145 0.000 0.977 205 S CA -0.569 57.718 58.200 0.145 0.000 0.918 205 S CB -0.675 62.597 63.200 0.121 0.000 0.806 205 S HN -0.158 nan 8.310 nan 0.000 0.496 206 F N 3.188 123.124 119.950 -0.022 0.000 2.390 206 F HA 0.331 4.891 4.527 0.056 0.000 0.307 206 F C 1.088 176.843 175.800 -0.074 0.000 1.227 206 F CA -1.376 56.601 58.000 -0.038 0.000 1.179 206 F CB 0.171 39.135 39.000 -0.059 0.000 1.280 206 F HN 0.084 nan 8.300 nan 0.000 0.548 207 D N 1.506 121.930 120.400 0.040 0.000 2.443 207 D HA 0.001 4.675 4.640 0.057 0.000 0.239 207 D C -1.827 174.457 176.300 -0.026 0.000 1.136 207 D CA -1.040 52.886 54.000 -0.124 0.000 0.879 207 D CB 1.452 41.972 40.800 -0.466 0.000 1.195 207 D HN 0.119 nan 8.370 nan 0.000 0.443 208 P HA -0.186 nan 4.420 nan 0.000 0.217 208 P C 1.644 178.934 177.300 -0.016 0.000 1.151 208 P CA 1.234 64.324 63.100 -0.018 0.000 0.849 208 P CB -0.000 31.685 31.700 -0.024 0.000 0.787 209 M N -1.481 118.105 119.600 -0.023 0.000 2.149 209 M HA -0.185 4.329 4.480 0.057 0.000 0.261 209 M C 1.800 178.099 176.300 -0.003 0.000 1.064 209 M CA 1.949 57.243 55.300 -0.010 0.000 1.102 209 M CB -0.487 32.113 32.600 -0.000 0.000 1.369 209 M HN -0.110 nan 8.290 nan 0.000 0.408 210 I N -0.734 119.843 120.570 0.011 0.000 2.193 210 I HA -0.255 3.949 4.170 0.057 0.000 0.240 210 I C 2.372 178.465 176.117 -0.039 0.000 1.084 210 I CA 1.131 62.434 61.300 0.006 0.000 1.365 210 I CB -0.421 37.624 38.000 0.076 0.000 1.064 210 I HN 0.246 nan 8.210 nan 0.000 0.410 211 S N 0.449 116.128 115.700 -0.034 0.000 2.368 211 S HA -0.275 4.229 4.470 0.057 0.000 0.226 211 S C 1.881 176.459 174.600 -0.037 0.000 1.044 211 S CA 1.731 59.903 58.200 -0.047 0.000 1.062 211 S CB -0.456 62.733 63.200 -0.017 0.000 0.931 211 S HN 0.446 nan 8.310 nan 0.000 0.440 212 E N 0.284 120.470 120.200 -0.024 0.000 2.085 212 E HA -0.128 4.256 4.350 0.057 0.000 0.194 212 E C 2.129 178.714 176.600 -0.025 0.000 0.994 212 E CA 1.590 57.978 56.400 -0.021 0.000 0.801 212 E CB -0.298 29.393 29.700 -0.015 0.000 0.743 212 E HN 0.444 nan 8.360 nan 0.000 0.453 213 T N 1.075 115.612 114.554 -0.028 0.000 2.951 213 T HA -0.083 4.301 4.350 0.057 0.000 0.268 213 T C 1.690 176.370 174.700 -0.034 0.000 1.073 213 T CA 0.433 62.515 62.100 -0.030 0.000 1.134 213 T CB -0.034 68.814 68.868 -0.032 0.000 0.884 213 T HN -0.007 nan 8.240 nan 0.000 0.479 214 L N 1.124 122.319 121.223 -0.047 0.000 2.068 214 L HA 0.083 4.457 4.340 0.057 0.000 0.204 214 L C 2.464 179.308 176.870 -0.043 0.000 1.076 214 L CA 1.241 56.050 54.840 -0.052 0.000 0.753 214 L CB -0.761 41.249 42.059 -0.083 0.000 0.910 214 L HN 0.042 nan 8.230 nan 0.000 0.439 215 V N -0.061 119.828 119.914 -0.043 0.000 2.282 215 V HA -0.365 3.789 4.120 0.057 0.000 0.249 215 V C 2.509 178.581 176.094 -0.036 0.000 1.057 215 V CA 2.170 64.445 62.300 -0.041 0.000 1.032 215 V CB -0.652 31.151 31.823 -0.034 0.000 0.645 215 V HN 0.505 nan 8.190 nan 0.000 0.447 216 E N 0.014 120.198 120.200 -0.027 0.000 2.049 216 E HA -0.230 4.154 4.350 0.057 0.000 0.198 216 E C 2.245 178.838 176.600 -0.013 0.000 1.007 216 E CA 2.106 58.495 56.400 -0.019 0.000 0.809 216 E CB -0.362 29.329 29.700 -0.014 0.000 0.749 216 E HN 0.672 nan 8.360 nan 0.000 0.450 217 V N -1.311 118.599 119.914 -0.006 0.000 2.548 217 V HA -0.180 3.974 4.120 0.057 0.000 0.249 217 V C 2.143 178.236 176.094 -0.000 0.000 1.055 217 V CA 1.368 63.675 62.300 0.013 0.000 1.065 217 V CB -0.516 31.325 31.823 0.031 0.000 0.681 217 V HN 0.175 nan 8.190 nan 0.000 0.462 218 M N 0.861 120.448 119.600 -0.022 0.000 2.175 218 M HA -0.086 4.428 4.480 0.057 0.000 0.264 218 M C 2.135 178.401 176.300 -0.056 0.000 1.063 218 M CA 1.796 57.069 55.300 -0.045 0.000 1.119 218 M CB -0.728 31.834 32.600 -0.063 0.000 1.377 218 M HN 0.400 nan 8.290 nan 0.000 0.415 219 N N 0.685 119.355 118.700 -0.050 0.000 2.289 219 N HA -0.071 4.703 4.740 0.057 0.000 0.184 219 N C 1.580 177.069 175.510 -0.035 0.000 1.016 219 N CA 1.545 54.564 53.050 -0.052 0.000 0.872 219 N CB -0.115 38.346 38.487 -0.044 0.000 0.973 219 N HN 0.361 nan 8.380 nan 0.000 0.433 220 A N 0.692 123.502 122.820 -0.017 0.000 1.924 220 A HA 0.055 4.409 4.320 0.057 0.000 0.211 220 A C 1.592 179.182 177.584 0.010 0.000 1.198 220 A CA 0.680 52.718 52.037 0.002 0.000 0.657 220 A CB 0.155 19.168 19.000 0.021 0.000 0.852 220 A HN 0.243 nan 8.150 nan 0.000 0.454 221 E N -1.134 119.068 120.200 0.002 0.000 2.562 221 E HA 0.397 4.781 4.350 0.057 0.000 0.214 221 E C 0.669 177.240 176.600 -0.048 0.000 0.979 221 E CA 0.106 56.503 56.400 -0.005 0.000 1.002 221 E CB 0.665 30.377 29.700 0.020 0.000 1.048 221 E HN 0.656 nan 8.360 nan 0.000 0.488 222 G N 3.192 111.954 108.800 -0.063 0.000 2.795 222 G HA2 -0.183 3.811 3.960 0.057 0.000 0.664 222 G HA3 -0.183 3.811 3.960 0.057 0.000 0.664 222 G C -2.758 172.084 174.900 -0.096 0.000 1.381 222 G CA -0.779 44.263 45.100 -0.096 0.000 0.853 222 G HN -0.060 nan 8.290 nan 0.000 0.545 223 P HA 0.137 nan 4.420 nan 0.000 0.271 223 P C -0.413 176.793 177.300 -0.157 0.000 1.244 223 P CA -0.119 62.903 63.100 -0.130 0.000 0.793 223 P CB 0.531 32.170 31.700 -0.100 0.000 0.984 224 Q N 0.802 120.472 119.800 -0.217 0.000 2.361 224 Q HA 0.220 4.594 4.340 0.057 0.000 0.250 224 Q C -0.659 175.142 176.000 -0.332 0.000 1.023 224 Q CA -0.700 54.948 55.803 -0.258 0.000 0.915 224 Q CB 0.105 28.678 28.738 -0.275 0.000 1.238 224 Q HN 0.291 nan 8.270 nan 0.000 0.451 225 L N 5.488 126.503 121.223 -0.347 0.000 2.349 225 L HA 0.212 4.586 4.340 0.057 0.000 0.275 225 L C -1.076 175.445 176.870 -0.581 0.000 1.115 225 L CA 0.243 54.885 54.840 -0.330 0.000 0.820 225 L CB 0.702 42.654 42.059 -0.179 0.000 1.135 225 L HN 0.562 nan 8.230 nan 0.000 0.445 226 H N 3.843 122.769 119.070 -0.241 0.000 2.970 226 H HA 0.331 4.921 4.556 0.057 0.000 0.315 226 H C -0.430 174.880 175.328 -0.030 0.000 0.992 226 H CA -0.434 55.513 56.048 -0.168 0.000 1.363 226 H CB 0.973 30.535 29.762 -0.334 0.000 1.532 226 H HN 0.731 nan 8.280 nan 0.000 0.514 227 T N -0.389 114.208 114.554 0.071 0.000 2.897 227 T HA 0.120 4.504 4.350 0.057 0.000 0.278 227 T C 0.825 175.599 174.700 0.124 0.000 0.981 227 T CA -0.909 61.250 62.100 0.099 0.000 0.973 227 T CB 0.919 69.828 68.868 0.068 0.000 1.092 227 T HN 0.569 nan 8.240 nan 0.000 0.543 228 N N -0.398 118.373 118.700 0.118 0.000 2.708 228 N HA -0.154 4.620 4.740 0.057 0.000 0.249 228 N C -0.374 175.200 175.510 0.107 0.000 1.097 228 N CA 0.929 54.041 53.050 0.103 0.000 0.710 228 N CB -1.536 37.009 38.487 0.097 0.000 1.032 228 N HN 1.086 nan 8.380 nan 0.000 0.551 229 A N 0.480 123.385 122.820 0.141 0.000 2.273 229 A HA 0.732 5.086 4.320 0.057 0.000 0.315 229 A C 0.246 177.891 177.584 0.103 0.000 1.256 229 A CA -0.510 51.634 52.037 0.179 0.000 0.851 229 A CB 0.792 20.030 19.000 0.396 0.000 1.172 229 A HN 0.250 nan 8.150 nan 0.000 0.508 230 I N 4.791 125.387 120.570 0.042 0.000 2.418 230 I HA 0.341 4.545 4.170 0.057 0.000 0.287 230 I C -2.260 173.850 176.117 -0.012 0.000 1.008 230 I CA -2.304 58.997 61.300 0.003 0.000 1.104 230 I CB 2.475 40.463 38.000 -0.020 0.000 1.264 230 I HN 0.440 nan 8.210 nan 0.000 0.438 231 P HA 0.093 nan 4.420 nan 0.000 0.271 231 P C -0.299 177.001 177.300 -0.001 0.000 1.216 231 P CA -0.247 62.841 63.100 -0.020 0.000 0.776 231 P CB 1.866 33.604 31.700 0.063 0.000 0.881 232 K N 1.572 121.968 120.400 -0.007 0.000 2.367 232 K HA 0.376 4.730 4.320 0.057 0.000 0.198 232 K C 0.216 176.824 176.600 0.014 0.000 1.132 232 K CA 0.302 56.587 56.287 -0.003 0.000 0.941 232 K CB 0.615 33.110 32.500 -0.008 0.000 1.052 232 K HN 0.594 nan 8.250 nan 0.000 0.507 233 A N 0.098 122.934 122.820 0.028 0.000 2.586 233 A HA 0.554 4.908 4.320 0.057 0.000 0.290 233 A C -1.778 175.851 177.584 0.075 0.000 1.086 233 A CA -0.679 51.392 52.037 0.057 0.000 0.665 233 A CB 1.846 20.871 19.000 0.041 0.000 1.279 233 A HN -0.085 nan 8.150 nan 0.000 0.423 234 V N 0.791 120.785 119.914 0.133 0.000 2.483 234 V HA 0.534 4.688 4.120 0.057 0.000 0.297 234 V C -0.599 175.595 176.094 0.168 0.000 1.027 234 V CA -0.552 61.839 62.300 0.151 0.000 0.855 234 V CB 1.491 33.485 31.823 0.285 0.000 0.995 234 V HN 0.751 nan 8.190 nan 0.000 0.424 235 V N 4.735 124.674 119.914 0.041 0.000 2.427 235 V HA 0.450 4.604 4.120 0.057 0.000 0.286 235 V C 0.149 176.126 176.094 -0.196 0.000 1.034 235 V CA -0.786 61.502 62.300 -0.020 0.000 0.893 235 V CB 1.770 33.573 31.823 -0.033 0.000 0.982 235 V HN 0.829 nan 8.190 nan 0.000 0.452 236 K N 3.969 124.123 120.400 -0.410 0.000 2.156 236 K HA 0.422 4.776 4.320 0.057 0.000 0.271 236 K C -0.208 176.229 176.600 -0.272 0.000 0.995 236 K CA -0.389 55.572 56.287 -0.544 0.000 0.890 236 K CB 0.881 32.831 32.500 -0.917 0.000 1.073 236 K HN 0.805 nan 8.250 nan 0.000 0.454 237 N N 0.161 118.741 118.700 -0.200 0.000 2.476 237 N HA 0.070 4.844 4.740 0.057 0.000 0.276 237 N C 1.060 176.507 175.510 -0.104 0.000 1.204 237 N CA -0.430 52.545 53.050 -0.124 0.000 0.974 237 N CB 1.201 39.630 38.487 -0.097 0.000 1.204 237 N HN 0.631 nan 8.380 nan 0.000 0.543 238 T N -2.095 112.416 114.554 -0.071 0.000 2.699 238 T HA -0.244 4.140 4.350 0.057 0.000 0.268 238 T C 1.158 175.826 174.700 -0.053 0.000 1.036 238 T CA 1.565 63.632 62.100 -0.054 0.000 1.147 238 T CB -0.384 68.460 68.868 -0.040 0.000 0.862 238 T HN 0.722 nan 8.240 nan 0.000 0.446 239 D N 1.541 121.909 120.400 -0.054 0.000 2.352 239 D HA 0.147 4.821 4.640 0.057 0.000 0.232 239 D C 1.647 177.911 176.300 -0.059 0.000 1.055 239 D CA 0.701 54.672 54.000 -0.049 0.000 0.891 239 D CB -0.803 39.971 40.800 -0.043 0.000 0.897 239 D HN 0.697 nan 8.370 nan 0.000 0.529 240 G N 0.567 109.321 108.800 -0.078 0.000 2.184 240 G HA2 -0.324 3.670 3.960 0.057 0.000 0.264 240 G HA3 -0.324 3.670 3.960 0.057 0.000 0.264 240 G C 0.474 175.312 174.900 -0.103 0.000 0.975 240 G CA 0.659 45.704 45.100 -0.092 0.000 0.642 240 G HN 0.775 nan 8.290 nan 0.000 0.536 241 S N -0.597 115.046 115.700 -0.095 0.000 2.661 241 S HA 0.801 5.305 4.470 0.057 0.000 0.265 241 S C 0.099 174.622 174.600 -0.129 0.000 1.225 241 S CA -0.561 57.583 58.200 -0.093 0.000 0.986 241 S CB 1.608 64.766 63.200 -0.070 0.000 1.008 241 S HN 0.806 nan 8.310 nan 0.000 0.565 242 L N 0.533 121.685 121.223 -0.119 0.000 2.385 242 L HA 0.500 4.875 4.340 0.057 0.000 0.273 242 L C -0.596 176.206 176.870 -0.113 0.000 0.990 242 L CA -0.630 54.127 54.840 -0.139 0.000 0.821 242 L CB 2.282 44.269 42.059 -0.120 0.000 1.279 242 L HN 0.658 nan 8.230 nan 0.000 0.412 243 T N 3.683 118.173 114.554 -0.108 0.000 2.770 243 T HA 0.418 4.803 4.350 0.057 0.000 0.283 243 T C -0.561 174.079 174.700 -0.100 0.000 0.988 243 T CA -0.348 61.693 62.100 -0.099 0.000 0.957 243 T CB 1.450 70.271 68.868 -0.078 0.000 0.930 243 T HN 0.222 nan 8.240 nan 0.000 0.443 244 L N 4.464 125.597 121.223 -0.150 0.000 2.265 244 L HA 0.395 4.769 4.340 0.057 0.000 0.288 244 L C 0.010 176.773 176.870 -0.179 0.000 1.058 244 L CA -0.028 54.692 54.840 -0.200 0.000 0.809 244 L CB 0.267 42.098 42.059 -0.380 0.000 1.179 244 L HN 0.545 nan 8.230 nan 0.000 0.429 245 E N 6.345 126.476 120.200 -0.114 0.000 2.156 245 E HA 0.359 4.743 4.350 0.057 0.000 0.279 245 E C -0.936 175.612 176.600 -0.086 0.000 0.965 245 E CA -0.567 55.785 56.400 -0.079 0.000 0.789 245 E CB 1.748 31.427 29.700 -0.035 0.000 1.098 245 E HN 0.582 nan 8.360 nan 0.000 0.397 246 L N 2.069 123.247 121.223 -0.076 0.000 2.375 246 L HA 0.187 4.561 4.340 0.057 0.000 0.268 246 L C 1.591 178.450 176.870 -0.019 0.000 1.058 246 L CA -0.443 54.362 54.840 -0.058 0.000 0.803 246 L CB 0.999 43.038 42.059 -0.034 0.000 1.212 246 L HN 0.552 nan 8.230 nan 0.000 0.451 247 E N 1.078 121.274 120.200 -0.008 0.000 2.077 247 E HA -0.246 4.138 4.350 0.057 0.000 0.193 247 E C 1.011 177.617 176.600 0.011 0.000 0.989 247 E CA 1.753 58.153 56.400 0.001 0.000 0.800 247 E CB 0.064 29.765 29.700 0.002 0.000 0.746 247 E HN 0.751 nan 8.360 nan 0.000 0.452 248 D N -1.676 118.736 120.400 0.021 0.000 2.332 248 D HA 0.073 4.747 4.640 0.057 0.000 0.244 248 D C 1.251 177.566 176.300 0.024 0.000 1.136 248 D CA 0.740 54.757 54.000 0.029 0.000 0.884 248 D CB -0.034 40.793 40.800 0.046 0.000 0.906 248 D HN 0.279 nan 8.370 nan 0.000 0.520 249 G N 0.076 108.883 108.800 0.012 0.000 2.302 249 G HA2 -0.433 3.561 3.960 0.057 0.000 0.263 249 G HA3 -0.433 3.561 3.960 0.057 0.000 0.263 249 G C 0.663 175.569 174.900 0.011 0.000 0.995 249 G CA 0.238 45.343 45.100 0.008 0.000 0.622 249 G HN 0.519 nan 8.290 nan 0.000 0.538 250 R N 0.672 121.189 120.500 0.027 0.000 2.811 250 R HA 0.491 4.866 4.340 0.057 0.000 0.265 250 R C 0.039 176.337 176.300 -0.004 0.000 1.026 250 R CA 1.063 57.185 56.100 0.037 0.000 1.142 250 R CB 0.371 30.725 30.300 0.089 0.000 1.027 250 R HN 0.269 nan 8.270 nan 0.000 0.465 251 S N 0.523 116.215 115.700 -0.014 0.000 2.546 251 S HA 0.388 4.892 4.470 0.057 0.000 0.274 251 S C -1.537 173.017 174.600 -0.075 0.000 1.121 251 S CA -0.767 57.397 58.200 -0.059 0.000 0.887 251 S CB 2.206 65.378 63.200 -0.045 0.000 1.094 251 S HN 0.493 nan 8.310 nan 0.000 0.474 252 E N 0.746 120.869 120.200 -0.128 0.000 2.308 252 E HA 0.561 4.945 4.350 0.057 0.000 0.275 252 E C -1.573 174.941 176.600 -0.144 0.000 0.890 252 E CA -0.313 55.991 56.400 -0.160 0.000 0.754 252 E CB 1.793 31.363 29.700 -0.217 0.000 1.207 252 E HN 0.460 nan 8.360 nan 0.000 0.426 253 T N 2.862 117.351 114.554 -0.107 0.000 2.770 253 T HA 0.588 4.972 4.350 0.057 0.000 0.283 253 T C -0.436 174.230 174.700 -0.055 0.000 0.988 253 T CA -0.532 61.520 62.100 -0.080 0.000 0.957 253 T CB 0.509 69.343 68.868 -0.057 0.000 0.930 253 T HN 0.370 nan 8.240 nan 0.000 0.443 254 V N 0.706 120.585 119.914 -0.058 0.000 3.164 254 V HA 0.654 4.808 4.120 0.057 0.000 0.313 254 V C -0.038 176.031 176.094 -0.041 0.000 1.188 254 V CA -0.804 61.481 62.300 -0.024 0.000 1.058 254 V CB 2.058 33.877 31.823 -0.008 0.000 1.110 254 V HN 0.585 nan 8.190 nan 0.000 0.453 255 D N -0.540 119.842 120.400 -0.030 0.000 2.324 255 D HA 0.168 4.842 4.640 0.057 0.000 0.212 255 D C 0.318 176.591 176.300 -0.045 0.000 0.984 255 D CA 1.219 55.194 54.000 -0.043 0.000 0.885 255 D CB 0.995 41.770 40.800 -0.042 0.000 0.996 255 D HN 0.661 nan 8.370 nan 0.000 0.505 256 C N 1.424 120.702 119.300 -0.037 0.000 2.609 256 C HA 0.650 5.145 4.460 0.057 0.000 0.313 256 C C -1.576 173.376 174.990 -0.064 0.000 1.175 256 C CA -0.869 58.126 59.018 -0.038 0.000 1.434 256 C CB 0.538 28.267 27.740 -0.019 0.000 2.005 256 C HN 0.148 nan 8.230 nan 0.000 0.471 257 L N 6.990 128.137 121.223 -0.126 0.000 2.341 257 L HA 0.786 5.161 4.340 0.057 0.000 0.278 257 L C -1.023 175.655 176.870 -0.320 0.000 1.005 257 L CA -0.396 54.286 54.840 -0.262 0.000 0.818 257 L CB 1.302 43.110 42.059 -0.419 0.000 1.259 257 L HN 0.696 nan 8.230 nan 0.000 0.418 258 I N 4.744 125.158 120.570 -0.260 0.000 2.382 258 I HA 0.271 4.475 4.170 0.057 0.000 0.286 258 I C -0.965 175.072 176.117 -0.132 0.000 1.002 258 I CA -0.422 60.790 61.300 -0.147 0.000 1.135 258 I CB 1.130 39.129 38.000 -0.003 0.000 1.288 258 I HN 0.634 nan 8.210 nan 0.000 0.448 259 W N 5.750 127.106 121.300 0.093 0.000 2.253 259 W HA 0.441 5.135 4.660 0.056 0.000 0.322 259 W C 0.561 177.104 176.519 0.040 0.000 1.342 259 W CA -0.431 56.951 57.345 0.061 0.000 1.218 259 W CB 0.734 30.235 29.460 0.068 0.000 1.205 259 W HN 0.551 nan 8.180 nan 0.000 0.551 260 A N 4.394 127.381 122.820 0.278 0.000 3.106 260 A HA 0.232 4.586 4.320 0.057 0.000 0.227 260 A C 0.202 177.883 177.584 0.162 0.000 0.920 260 A CA -0.483 51.660 52.037 0.176 0.000 1.088 260 A CB -0.826 18.257 19.000 0.139 0.000 1.233 260 A HN 0.768 nan 8.150 nan 0.000 0.503 261 I N -3.334 117.323 120.570 0.145 0.000 3.810 261 I HA 0.604 4.808 4.170 0.057 0.000 0.322 261 I C 0.682 176.838 176.117 0.065 0.000 1.288 261 I CA 0.348 61.708 61.300 0.098 0.000 1.143 261 I CB 0.167 38.198 38.000 0.053 0.000 1.012 261 I HN 0.533 nan 8.210 nan 0.000 0.423 262 G N 0.898 109.742 108.800 0.074 0.000 2.392 262 G HA2 0.076 4.070 3.960 0.057 0.000 0.677 262 G HA3 0.076 4.070 3.960 0.057 0.000 0.677 262 G C -1.143 173.784 174.900 0.045 0.000 1.334 262 G CA -1.105 44.038 45.100 0.072 0.000 0.961 262 G HN 0.295 nan 8.290 nan 0.000 0.616 263 R N -0.197 120.344 120.500 0.068 0.000 2.919 263 R HA 0.711 5.085 4.340 0.057 0.000 0.260 263 R C -0.404 175.930 176.300 0.056 0.000 1.067 263 R CA -0.768 55.367 56.100 0.058 0.000 1.003 263 R CB 1.967 32.318 30.300 0.084 0.000 1.192 263 R HN 0.813 nan 8.270 nan 0.000 0.488 264 E N 1.051 121.262 120.200 0.019 0.000 2.340 264 E HA 0.428 4.813 4.350 0.057 0.000 0.273 264 E C -2.765 173.789 176.600 -0.078 0.000 0.891 264 E CA -2.396 53.965 56.400 -0.065 0.000 0.757 264 E CB 2.383 32.034 29.700 -0.082 0.000 1.231 264 E HN 0.211 nan 8.360 nan 0.000 0.439 265 P HA 0.045 nan 4.420 nan 0.000 0.271 265 P C -0.563 176.706 177.300 -0.052 0.000 1.216 265 P CA -0.201 62.825 63.100 -0.123 0.000 0.771 265 P CB 1.053 32.564 31.700 -0.315 0.000 0.864 266 A N 3.631 126.465 122.820 0.024 0.000 3.157 266 A HA 0.207 4.561 4.320 0.057 0.000 0.276 266 A C 0.573 178.194 177.584 0.061 0.000 1.524 266 A CA -0.362 51.707 52.037 0.054 0.000 1.236 266 A CB -1.108 17.941 19.000 0.082 0.000 1.173 266 A HN 0.427 nan 8.150 nan 0.000 0.595 267 N N 0.425 119.147 118.700 0.036 0.000 2.177 267 N HA -0.013 4.761 4.740 0.057 0.000 0.218 267 N C 0.324 175.865 175.510 0.053 0.000 1.182 267 N CA 0.486 53.562 53.050 0.043 0.000 0.882 267 N CB 0.662 39.161 38.487 0.020 0.000 1.052 267 N HN 0.751 nan 8.380 nan 0.000 0.519 268 D N -0.417 120.023 120.400 0.066 0.000 2.269 268 D HA 0.024 4.698 4.640 0.057 0.000 0.220 268 D C 0.455 176.824 176.300 0.115 0.000 0.962 268 D CA 0.567 54.607 54.000 0.066 0.000 0.884 268 D CB -0.424 40.399 40.800 0.038 0.000 1.023 268 D HN -0.140 nan 8.370 nan 0.000 0.484 269 N N 0.479 119.296 118.700 0.195 0.000 2.466 269 N HA 0.190 4.964 4.740 0.057 0.000 0.251 269 N C 0.677 176.386 175.510 0.333 0.000 1.164 269 N CA -0.025 53.168 53.050 0.238 0.000 0.888 269 N CB 0.143 38.753 38.487 0.205 0.000 1.177 269 N HN 0.524 nan 8.380 nan 0.000 0.498 270 I N -4.105 116.595 120.570 0.217 0.000 4.009 270 I HA 0.338 4.542 4.170 0.057 0.000 0.331 270 I C 0.095 176.361 176.117 0.248 0.000 1.462 270 I CA -0.447 60.962 61.300 0.183 0.000 1.117 270 I CB -0.080 37.978 38.000 0.096 0.000 1.091 270 I HN -0.194 nan 8.210 nan 0.000 0.410 271 N N 1.997 120.802 118.700 0.176 0.000 2.714 271 N HA -0.193 4.581 4.740 0.057 0.000 0.253 271 N C 0.493 176.057 175.510 0.090 0.000 1.024 271 N CA 0.426 53.557 53.050 0.135 0.000 0.726 271 N CB -1.145 37.434 38.487 0.152 0.000 0.908 271 N HN 0.588 nan 8.380 nan 0.000 0.542 272 L N -0.024 121.205 121.223 0.011 0.000 2.191 272 L HA -0.186 4.188 4.340 0.057 0.000 0.212 272 L C 1.775 178.557 176.870 -0.147 0.000 1.103 272 L CA 1.386 56.130 54.840 -0.160 0.000 0.769 272 L CB -0.210 41.779 42.059 -0.116 0.000 0.908 272 L HN 0.362 nan 8.230 nan 0.000 0.438 273 E N 0.539 120.703 120.200 -0.059 0.000 2.110 273 E HA -0.190 4.194 4.350 0.057 0.000 0.193 273 E C 2.268 178.840 176.600 -0.047 0.000 0.988 273 E CA 1.335 57.708 56.400 -0.046 0.000 0.804 273 E CB -0.359 29.333 29.700 -0.014 0.000 0.745 273 E HN 0.447 nan 8.360 nan 0.000 0.458 274 A N 0.822 123.628 122.820 -0.024 0.000 2.015 274 A HA 0.039 4.394 4.320 0.057 0.000 0.219 274 A C 2.257 179.813 177.584 -0.046 0.000 1.163 274 A CA 1.537 53.571 52.037 -0.006 0.000 0.646 274 A CB -0.502 18.529 19.000 0.052 0.000 0.806 274 A HN 0.271 nan 8.150 nan 0.000 0.448 275 A N -1.804 120.923 122.820 -0.155 0.000 2.178 275 A HA 0.406 4.760 4.320 0.057 0.000 0.211 275 A C 1.875 179.348 177.584 -0.185 0.000 1.157 275 A CA 1.193 53.088 52.037 -0.238 0.000 0.780 275 A CB -0.853 17.766 19.000 -0.635 0.000 0.828 275 A HN 1.807 nan 8.150 nan 0.000 0.476 276 G N -0.900 107.813 108.800 -0.145 0.000 2.168 276 G HA2 -0.216 3.778 3.960 0.057 0.000 0.257 276 G HA3 -0.216 3.778 3.960 0.057 0.000 0.257 276 G C 0.250 175.073 174.900 -0.129 0.000 0.997 276 G CA 0.329 45.364 45.100 -0.108 0.000 0.708 276 G HN 0.744 nan 8.290 nan 0.000 0.520 277 V N 1.228 121.028 119.914 -0.190 0.000 2.637 277 V HA 0.385 4.539 4.120 0.057 0.000 0.296 277 V C 0.975 177.008 176.094 -0.101 0.000 1.046 277 V CA 0.692 62.894 62.300 -0.163 0.000 1.066 277 V CB 1.259 32.946 31.823 -0.226 0.000 0.968 277 V HN 0.651 nan 8.190 nan 0.000 0.483 278 K N 2.838 123.200 120.400 -0.065 0.000 2.138 278 K HA 0.705 5.059 4.320 0.057 0.000 0.263 278 K C -0.295 176.294 176.600 -0.018 0.000 0.965 278 K CA -0.597 55.666 56.287 -0.039 0.000 0.868 278 K CB 1.564 34.046 32.500 -0.029 0.000 1.083 278 K HN 0.648 nan 8.250 nan 0.000 0.443 279 T N -0.291 114.257 114.554 -0.010 0.000 2.952 279 T HA 0.307 4.691 4.350 0.057 0.000 0.286 279 T C -0.065 174.647 174.700 0.020 0.000 1.024 279 T CA -1.067 61.040 62.100 0.012 0.000 1.029 279 T CB 0.953 69.820 68.868 -0.001 0.000 1.094 279 T HN 0.809 nan 8.240 nan 0.000 0.515 280 N N -0.016 118.713 118.700 0.048 0.000 2.491 280 N HA 0.189 4.963 4.740 0.057 0.000 0.279 280 N C 0.952 176.485 175.510 0.038 0.000 1.236 280 N CA -0.679 52.400 53.050 0.049 0.000 0.982 280 N CB 0.294 38.830 38.487 0.082 0.000 1.194 280 N HN 0.732 nan 8.380 nan 0.000 0.582 281 E N -0.254 119.968 120.200 0.036 0.000 2.147 281 E HA -0.207 4.177 4.350 0.057 0.000 0.199 281 E C 0.762 177.371 176.600 0.015 0.000 1.005 281 E CA 1.595 58.009 56.400 0.023 0.000 0.810 281 E CB -0.256 29.460 29.700 0.028 0.000 0.736 281 E HN 0.462 nan 8.360 nan 0.000 0.460 282 K N -0.371 120.056 120.400 0.044 0.000 2.444 282 K HA 0.163 4.517 4.320 0.057 0.000 0.193 282 K C 1.114 177.595 176.600 -0.199 0.000 1.024 282 K CA 0.661 56.939 56.287 -0.015 0.000 1.077 282 K CB 0.558 33.149 32.500 0.151 0.000 0.833 282 K HN 0.422 nan 8.250 nan 0.000 0.517 283 G N 0.903 109.633 108.800 -0.116 0.000 2.176 283 G HA2 -0.278 3.717 3.960 0.057 0.000 0.253 283 G HA3 -0.278 3.717 3.960 0.057 0.000 0.253 283 G C -0.170 174.634 174.900 -0.161 0.000 0.979 283 G CA -0.028 44.979 45.100 -0.155 0.000 0.641 283 G HN 0.230 nan 8.290 nan 0.000 0.530 284 Y N 0.023 120.325 120.300 0.003 0.000 2.301 284 Y HA 0.606 5.189 4.550 0.056 0.000 0.328 284 Y C 1.465 177.363 175.900 -0.004 0.000 1.242 284 Y CA -0.808 57.293 58.100 0.002 0.000 1.323 284 Y CB 0.605 39.063 38.460 -0.004 0.000 1.266 284 Y HN 0.131 nan 8.280 nan 0.000 0.527 285 I N 2.504 123.183 120.570 0.181 0.000 2.496 285 I HA 0.067 4.271 4.170 0.057 0.000 0.285 285 I C -0.541 175.619 176.117 0.072 0.000 1.080 285 I CA -0.370 60.984 61.300 0.089 0.000 1.404 285 I CB 0.553 38.596 38.000 0.072 0.000 1.403 285 I HN 0.222 nan 8.210 nan 0.000 0.539 286 V N 7.912 127.849 119.914 0.040 0.000 2.470 286 V HA 0.167 4.321 4.120 0.057 0.000 0.276 286 V C 0.269 176.370 176.094 0.012 0.000 1.040 286 V CA -0.214 62.096 62.300 0.018 0.000 1.008 286 V CB 0.958 32.786 31.823 0.009 0.000 0.990 286 V HN 0.547 nan 8.190 nan 0.000 0.477 287 V N 2.334 122.249 119.914 0.002 0.000 3.046 287 V HA 0.850 5.004 4.120 0.057 0.000 0.316 287 V C -0.456 175.636 176.094 -0.003 0.000 1.104 287 V CA -0.922 61.390 62.300 0.020 0.000 1.006 287 V CB 2.213 34.064 31.823 0.046 0.000 1.058 287 V HN 0.769 nan 8.190 nan 0.000 0.440 288 D N 0.729 121.144 120.400 0.025 0.000 2.539 288 D HA 0.234 4.908 4.640 0.057 0.000 0.276 288 D C 1.032 177.300 176.300 -0.053 0.000 1.206 288 D CA -0.400 53.596 54.000 -0.007 0.000 1.081 288 D CB 0.831 41.660 40.800 0.048 0.000 1.142 288 D HN 0.703 nan 8.370 nan 0.000 0.595 289 K N -1.181 119.112 120.400 -0.179 0.000 2.173 289 K HA -0.222 4.132 4.320 0.057 0.000 0.207 289 K C 0.584 176.912 176.600 -0.452 0.000 1.046 289 K CA 1.333 57.380 56.287 -0.402 0.000 0.929 289 K CB -0.251 31.829 32.500 -0.700 0.000 0.720 289 K HN 0.473 nan 8.250 nan 0.000 0.453 290 Y N 0.712 121.041 120.300 0.048 0.000 2.571 290 Y HA 0.153 4.736 4.550 0.055 0.000 0.275 290 Y C 0.106 176.069 175.900 0.105 0.000 1.179 290 Y CA -0.387 57.758 58.100 0.076 0.000 1.242 290 Y CB 0.617 39.101 38.460 0.040 0.000 1.126 290 Y HN 0.072 nan 8.280 nan 0.000 0.524 291 Q N -1.225 118.692 119.800 0.196 0.000 2.460 291 Q HA -0.238 4.136 4.340 0.057 0.000 0.248 291 Q C -0.945 175.225 176.000 0.282 0.000 0.847 291 Q CA 0.551 56.481 55.803 0.211 0.000 1.214 291 Q CB -2.329 26.537 28.738 0.213 0.000 1.523 291 Q HN 0.507 nan 8.270 nan 0.000 0.602 292 N N 1.547 120.416 118.700 0.282 0.000 2.530 292 N HA 0.184 4.959 4.740 0.057 0.000 0.273 292 N C 0.899 176.475 175.510 0.110 0.000 1.173 292 N CA 0.775 53.977 53.050 0.252 0.000 0.967 292 N CB 0.993 39.608 38.487 0.213 0.000 1.109 292 N HN 0.392 nan 8.380 nan 0.000 0.453 293 T N -1.002 113.568 114.554 0.027 0.000 2.753 293 T HA 0.046 4.430 4.350 0.057 0.000 0.309 293 T C 1.460 176.149 174.700 -0.019 0.000 1.043 293 T CA -0.484 61.610 62.100 -0.009 0.000 0.964 293 T CB 0.287 69.121 68.868 -0.057 0.000 1.206 293 T HN 0.548 nan 8.240 nan 0.000 0.528 294 N N 0.014 118.695 118.700 -0.033 0.000 2.396 294 N HA -0.060 4.714 4.740 0.057 0.000 0.180 294 N C 0.380 175.861 175.510 -0.048 0.000 1.028 294 N CA 0.525 53.556 53.050 -0.031 0.000 0.893 294 N CB -0.487 37.981 38.487 -0.033 0.000 0.967 294 N HN 0.491 nan 8.380 nan 0.000 0.440 295 I N 2.103 122.625 120.570 -0.080 0.000 2.365 295 I HA 0.169 4.373 4.170 0.057 0.000 0.291 295 I C -0.120 175.930 176.117 -0.111 0.000 1.004 295 I CA -1.026 60.220 61.300 -0.091 0.000 1.311 295 I CB 0.933 38.862 38.000 -0.119 0.000 1.401 295 I HN -0.049 nan 8.210 nan 0.000 0.491 296 E N 4.024 124.179 120.200 -0.075 0.000 2.417 296 E HA 0.401 4.785 4.350 0.057 0.000 0.261 296 E C 1.102 177.643 176.600 -0.098 0.000 1.000 296 E CA 0.622 56.987 56.400 -0.058 0.000 0.919 296 E CB 0.079 29.771 29.700 -0.014 0.000 0.955 296 E HN 0.857 nan 8.360 nan 0.000 0.455 297 G N 2.569 111.273 108.800 -0.160 0.000 2.213 297 G HA2 -0.269 3.726 3.960 0.057 0.000 0.236 297 G HA3 -0.269 3.726 3.960 0.057 0.000 0.236 297 G C 0.195 174.846 174.900 -0.416 0.000 0.991 297 G CA -0.278 44.737 45.100 -0.141 0.000 0.629 297 G HN 0.459 nan 8.290 nan 0.000 0.517 298 I N 1.131 121.372 120.570 -0.548 0.000 2.354 298 I HA 0.628 4.832 4.170 0.057 0.000 0.292 298 I C -0.152 175.564 176.117 -0.669 0.000 0.989 298 I CA -1.209 59.829 61.300 -0.436 0.000 1.188 298 I CB 1.158 39.052 38.000 -0.177 0.000 1.342 298 I HN 0.091 nan 8.210 nan 0.000 0.457 299 Y N 4.291 124.691 120.300 0.167 0.000 2.602 299 Y HA 0.855 5.438 4.550 0.057 0.000 0.342 299 Y C 0.035 176.013 175.900 0.131 0.000 1.029 299 Y CA -1.193 56.994 58.100 0.145 0.000 1.080 299 Y CB 1.767 40.331 38.460 0.173 0.000 1.284 299 Y HN 0.505 nan 8.280 nan 0.000 0.485 300 A N 0.850 123.824 122.820 0.256 0.000 2.488 300 A HA 0.851 5.205 4.320 0.057 0.000 0.298 300 A C -1.466 176.218 177.584 0.167 0.000 1.044 300 A CA -0.643 51.501 52.037 0.178 0.000 0.693 300 A CB 1.192 20.267 19.000 0.124 0.000 1.272 300 A HN 1.082 nan 8.150 nan 0.000 0.402 301 V N -0.607 119.392 119.914 0.142 0.000 3.078 301 V HA 1.020 5.174 4.120 0.057 0.000 0.311 301 V C 0.443 176.602 176.094 0.109 0.000 1.138 301 V CA 0.173 62.553 62.300 0.134 0.000 1.007 301 V CB 0.902 32.803 31.823 0.130 0.000 1.045 301 V HN 2.933 nan 8.190 nan 0.000 0.432 302 G N 2.247 111.114 108.800 0.111 0.000 2.508 302 G HA2 -0.167 3.828 3.960 0.057 0.000 0.220 302 G HA3 -0.167 3.828 3.960 0.057 0.000 0.220 302 G C -0.051 174.897 174.900 0.079 0.000 1.287 302 G CA 0.510 45.664 45.100 0.090 0.000 0.916 302 G HN 0.959 nan 8.290 nan 0.000 0.574 303 D N 1.251 121.700 120.400 0.081 0.000 2.264 303 D HA -0.063 4.611 4.640 0.057 0.000 0.208 303 D C 2.208 178.615 176.300 0.178 0.000 0.966 303 D CA 1.449 55.510 54.000 0.102 0.000 0.864 303 D CB -0.202 40.661 40.800 0.104 0.000 0.933 303 D HN 0.542 nan 8.370 nan 0.000 0.499 304 N N 0.309 119.106 118.700 0.162 0.000 2.521 304 N HA -0.087 4.687 4.740 0.057 0.000 0.188 304 N C 1.114 176.782 175.510 0.265 0.000 1.146 304 N CA 0.951 54.129 53.050 0.214 0.000 0.893 304 N CB -0.446 38.119 38.487 0.129 0.000 0.975 304 N HN 0.197 nan 8.380 nan 0.000 0.451 305 T N -5.502 109.147 114.554 0.157 0.000 3.040 305 T HA 0.398 4.782 4.350 0.057 0.000 0.250 305 T C 1.349 175.958 174.700 -0.152 0.000 1.058 305 T CA 0.423 62.565 62.100 0.070 0.000 0.988 305 T CB -0.025 68.854 68.868 0.019 0.000 0.993 305 T HN 0.301 nan 8.240 nan 0.000 0.519 306 G N 1.144 109.678 108.800 -0.443 0.000 2.176 306 G HA2 -0.012 3.982 3.960 0.057 0.000 0.232 306 G HA3 -0.012 3.982 3.960 0.057 0.000 0.232 306 G C 0.408 174.997 174.900 -0.519 0.000 0.986 306 G CA -0.081 44.365 45.100 -1.090 0.000 0.643 306 G HN 1.094 nan 8.290 nan 0.000 0.522 307 A N -0.351 122.292 122.820 -0.296 0.000 2.267 307 A HA 0.744 5.098 4.320 0.057 0.000 0.271 307 A C 1.158 178.673 177.584 -0.115 0.000 1.131 307 A CA 0.481 52.378 52.037 -0.232 0.000 0.818 307 A CB 0.602 19.477 19.000 -0.208 0.000 1.118 307 A HN 1.659 nan 8.150 nan 0.000 0.501 308 V N 0.319 120.216 119.914 -0.030 0.000 2.557 308 V HA 0.051 4.205 4.120 0.057 0.000 0.301 308 V C 0.274 176.370 176.094 0.004 0.000 1.026 308 V CA 0.388 62.688 62.300 -0.002 0.000 1.137 308 V CB -0.049 31.805 31.823 0.051 0.000 0.917 308 V HN 0.793 nan 8.190 nan 0.000 0.484 309 E N 7.671 127.848 120.200 -0.039 0.000 1.861 309 E HA 0.401 4.786 4.350 0.057 0.000 0.263 309 E C -0.796 175.770 176.600 -0.057 0.000 1.137 309 E CA 0.029 56.409 56.400 -0.033 0.000 0.944 309 E CB 0.321 30.001 29.700 -0.034 0.000 1.092 309 E HN 0.583 nan 8.360 nan 0.000 0.420 310 L N 0.974 122.191 121.223 -0.009 0.000 2.409 310 L HA 0.266 4.640 4.340 0.057 0.000 0.262 310 L C 1.220 178.104 176.870 0.025 0.000 0.992 310 L CA -0.652 54.189 54.840 0.001 0.000 0.817 310 L CB 2.086 44.153 42.059 0.014 0.000 1.350 310 L HN 0.236 nan 8.230 nan 0.000 0.411 311 T N 0.727 115.299 114.554 0.031 0.000 2.674 311 T HA -0.070 4.314 4.350 0.057 0.000 0.265 311 T C -1.067 173.652 174.700 0.031 0.000 1.039 311 T CA 1.699 63.819 62.100 0.034 0.000 1.150 311 T CB -0.557 68.335 68.868 0.039 0.000 0.864 311 T HN 0.475 nan 8.240 nan 0.000 0.427 312 P HA -0.079 nan 4.420 nan 0.000 0.217 312 P C 1.492 178.789 177.300 -0.006 0.000 1.148 312 P CA 0.736 63.845 63.100 0.015 0.000 0.834 312 P CB -0.163 31.548 31.700 0.018 0.000 0.783 313 V N -0.044 119.869 119.914 -0.001 0.000 2.255 313 V HA -0.200 3.955 4.120 0.057 0.000 0.243 313 V C 2.459 178.557 176.094 0.007 0.000 1.038 313 V CA 2.158 64.446 62.300 -0.019 0.000 1.008 313 V CB -1.794 30.050 31.823 0.036 0.000 0.645 313 V HN 0.086 nan 8.190 nan 0.000 0.449 314 A N -0.149 122.696 122.820 0.043 0.000 1.986 314 A HA -0.172 4.183 4.320 0.057 0.000 0.220 314 A C 2.360 179.966 177.584 0.036 0.000 1.171 314 A CA 2.203 54.272 52.037 0.053 0.000 0.640 314 A CB -0.674 18.356 19.000 0.049 0.000 0.811 314 A HN 0.354 nan 8.150 nan 0.000 0.451 315 V N -0.536 119.391 119.914 0.023 0.000 2.323 315 V HA -0.167 3.987 4.120 0.057 0.000 0.244 315 V C 3.033 179.133 176.094 0.010 0.000 1.041 315 V CA 1.779 64.092 62.300 0.022 0.000 1.025 315 V CB -1.179 30.659 31.823 0.025 0.000 0.656 315 V HN 0.607 nan 8.190 nan 0.000 0.451 316 A N 0.132 122.941 122.820 -0.018 0.000 1.902 316 A HA -0.098 4.256 4.320 0.057 0.000 0.217 316 A C 2.407 179.960 177.584 -0.052 0.000 1.181 316 A CA 2.074 54.082 52.037 -0.048 0.000 0.623 316 A CB -0.802 18.141 19.000 -0.095 0.000 0.818 316 A HN 0.554 nan 8.150 nan 0.000 0.443 317 A N -0.559 122.232 122.820 -0.049 0.000 1.933 317 A HA 0.149 4.503 4.320 0.057 0.000 0.218 317 A C 2.371 179.978 177.584 0.039 0.000 1.175 317 A CA 1.888 53.920 52.037 -0.007 0.000 0.628 317 A CB -1.273 17.767 19.000 0.066 0.000 0.814 317 A HN 0.688 nan 8.150 nan 0.000 0.444 318 G N -0.657 108.174 108.800 0.051 0.000 2.404 318 G HA2 -0.186 3.808 3.960 0.057 0.000 0.215 318 G HA3 -0.186 3.808 3.960 0.057 0.000 0.215 318 G C 1.783 176.725 174.900 0.071 0.000 1.174 318 G CA 0.810 45.956 45.100 0.076 0.000 0.780 318 G HN 0.537 nan 8.290 nan 0.000 0.537 319 R N -0.129 120.402 120.500 0.052 0.000 2.092 319 R HA 0.080 4.454 4.340 0.057 0.000 0.231 319 R C 2.780 179.104 176.300 0.041 0.000 1.119 319 R CA 0.810 56.945 56.100 0.059 0.000 0.970 319 R CB -0.186 30.142 30.300 0.045 0.000 0.864 319 R HN 0.238 nan 8.270 nan 0.000 0.440 320 R N 0.269 120.773 120.500 0.008 0.000 2.115 320 R HA -0.106 4.268 4.340 0.057 0.000 0.230 320 R C 2.205 178.486 176.300 -0.031 0.000 1.111 320 R CA 0.860 56.952 56.100 -0.014 0.000 0.976 320 R CB -0.302 29.979 30.300 -0.032 0.000 0.870 320 R HN 0.129 nan 8.270 nan 0.000 0.445 321 L N 0.504 121.707 121.223 -0.035 0.000 2.027 321 L HA -0.096 4.278 4.340 0.057 0.000 0.206 321 L C 1.947 178.654 176.870 -0.271 0.000 1.074 321 L CA 1.811 56.572 54.840 -0.130 0.000 0.745 321 L CB -0.379 41.625 42.059 -0.092 0.000 0.898 321 L HN -0.053 nan 8.230 nan 0.000 0.433 322 S N -0.346 115.267 115.700 -0.145 0.000 2.399 322 S HA -0.151 4.353 4.470 0.057 0.000 0.231 322 S C 1.805 176.354 174.600 -0.085 0.000 1.022 322 S CA 1.163 59.301 58.200 -0.103 0.000 0.983 322 S CB -0.362 62.960 63.200 0.203 0.000 0.803 322 S HN 0.500 nan 8.310 nan 0.000 0.480 323 E N 1.186 121.358 120.200 -0.048 0.000 2.077 323 E HA -0.118 4.266 4.350 0.057 0.000 0.193 323 E C 2.205 178.670 176.600 -0.224 0.000 0.989 323 E CA 0.731 57.067 56.400 -0.107 0.000 0.800 323 E CB -0.285 29.388 29.700 -0.046 0.000 0.746 323 E HN 0.448 nan 8.360 nan 0.000 0.452 324 R N 0.626 120.992 120.500 -0.223 0.000 2.070 324 R HA -0.092 4.283 4.340 0.057 0.000 0.233 324 R C 2.544 178.608 176.300 -0.395 0.000 1.137 324 R CA 1.234 57.181 56.100 -0.256 0.000 0.945 324 R CB -0.258 29.917 30.300 -0.209 0.000 0.845 324 R HN 0.129 nan 8.270 nan 0.000 0.430 325 L N -0.753 120.089 121.223 -0.636 0.000 2.179 325 L HA -0.034 4.340 4.340 0.057 0.000 0.208 325 L C 1.300 177.649 176.870 -0.869 0.000 1.096 325 L CA 0.837 55.089 54.840 -0.979 0.000 0.779 325 L CB -0.037 40.943 42.059 -1.798 0.000 0.922 325 L HN 0.193 nan 8.230 nan 0.000 0.443 326 F N -2.256 117.516 119.950 -0.297 0.000 2.746 326 F HA 0.184 4.746 4.527 0.058 0.000 0.320 326 F C 1.316 176.894 175.800 -0.370 0.000 1.097 326 F CA -0.390 57.470 58.000 -0.232 0.000 1.195 326 F CB -0.154 38.789 39.000 -0.096 0.000 1.056 326 F HN 0.000 nan 8.300 nan 0.000 0.562 327 N N 0.622 119.072 118.700 -0.417 0.000 2.365 327 N HA 0.018 4.792 4.740 0.057 0.000 0.257 327 N C -0.359 174.947 175.510 -0.340 0.000 1.287 327 N CA 0.135 52.805 53.050 -0.634 0.000 0.882 327 N CB -0.009 37.783 38.487 -1.157 0.000 1.250 327 N HN -0.037 nan 8.380 nan 0.000 0.507 328 N N 1.521 120.078 118.700 -0.238 0.000 2.714 328 N HA -0.164 4.610 4.740 0.057 0.000 0.252 328 N C -1.049 174.369 175.510 -0.154 0.000 1.014 328 N CA 1.014 53.964 53.050 -0.168 0.000 0.735 328 N CB -0.677 37.738 38.487 -0.120 0.000 0.924 328 N HN 0.530 nan 8.380 nan 0.000 0.540 329 K N 0.670 120.968 120.400 -0.171 0.000 2.526 329 K HA 0.175 4.529 4.320 0.057 0.000 0.214 329 K C -1.488 175.041 176.600 -0.118 0.000 1.088 329 K CA -1.389 54.823 56.287 -0.125 0.000 1.058 329 K CB 1.235 33.666 32.500 -0.115 0.000 1.653 329 K HN 0.072 nan 8.250 nan 0.000 0.521 330 P HA -0.132 nan 4.420 nan 0.000 0.228 330 P C 0.180 177.365 177.300 -0.192 0.000 1.151 330 P CA 1.143 64.139 63.100 -0.173 0.000 0.770 330 P CB 0.425 32.031 31.700 -0.156 0.000 0.786 331 D N -0.807 119.565 120.400 -0.046 0.000 2.407 331 D HA 0.013 4.687 4.640 0.057 0.000 0.208 331 D C 0.420 176.939 176.300 0.365 0.000 1.083 331 D CA -0.152 53.933 54.000 0.141 0.000 0.844 331 D CB -0.134 40.757 40.800 0.151 0.000 0.967 331 D HN -0.036 nan 8.370 nan 0.000 0.506 332 E N 0.588 120.882 120.200 0.158 0.000 2.558 332 E HA 0.099 4.483 4.350 0.057 0.000 0.255 332 E C -0.513 176.225 176.600 0.231 0.000 0.968 332 E CA 0.613 57.071 56.400 0.096 0.000 0.939 332 E CB -0.043 29.655 29.700 -0.003 0.000 0.921 332 E HN 0.465 nan 8.360 nan 0.000 0.477 333 H N 1.716 120.835 119.070 0.081 0.000 2.967 333 H HA 0.440 5.031 4.556 0.057 0.000 0.318 333 H C -1.752 173.548 175.328 -0.047 0.000 1.375 333 H CA -1.222 54.845 56.048 0.032 0.000 1.132 333 H CB 0.021 29.739 29.762 -0.074 0.000 1.848 333 H HN 0.404 nan 8.280 nan 0.000 0.524 334 L N 1.617 122.790 121.223 -0.084 0.000 2.305 334 L HA 0.307 4.681 4.340 0.057 0.000 0.281 334 L C -0.366 176.399 176.870 -0.175 0.000 1.085 334 L CA -0.051 54.632 54.840 -0.263 0.000 0.813 334 L CB 0.666 42.435 42.059 -0.483 0.000 1.157 334 L HN 0.810 nan 8.230 nan 0.000 0.436 335 D N 3.302 123.589 120.400 -0.188 0.000 2.352 335 D HA 0.042 4.716 4.640 0.057 0.000 0.245 335 D C 0.087 176.347 176.300 -0.067 0.000 1.224 335 D CA 0.285 54.271 54.000 -0.023 0.000 0.879 335 D CB 0.268 41.048 40.800 -0.033 0.000 1.057 335 D HN 0.487 nan 8.370 nan 0.000 0.491 336 Y N 1.690 121.999 120.300 0.015 0.000 2.519 336 Y HA 0.028 4.612 4.550 0.057 0.000 0.311 336 Y C 1.216 177.112 175.900 -0.006 0.000 1.207 336 Y CA -0.094 58.005 58.100 -0.003 0.000 1.289 336 Y CB -0.179 38.274 38.460 -0.013 0.000 1.059 336 Y HN 0.248 nan 8.280 nan 0.000 0.507 337 S N -1.081 114.679 115.700 0.101 0.000 2.617 337 S HA 0.282 4.787 4.470 0.057 0.000 0.283 337 S C 0.338 174.957 174.600 0.032 0.000 1.189 337 S CA -0.746 57.493 58.200 0.066 0.000 1.036 337 S CB 1.062 64.296 63.200 0.057 0.000 1.014 337 S HN 0.396 nan 8.310 nan 0.000 0.522 338 N N -0.370 118.345 118.700 0.026 0.000 2.725 338 N HA -0.135 4.639 4.740 0.057 0.000 0.249 338 N C -0.923 174.586 175.510 -0.002 0.000 1.103 338 N CA 0.727 53.781 53.050 0.007 0.000 0.707 338 N CB -1.702 36.788 38.487 0.005 0.000 1.043 338 N HN 0.764 nan 8.380 nan 0.000 0.553 339 I N 1.698 122.271 120.570 0.005 0.000 2.452 339 I HA 0.122 4.326 4.170 0.057 0.000 0.287 339 I C -1.409 174.710 176.117 0.003 0.000 1.079 339 I CA -1.349 59.951 61.300 0.001 0.000 1.387 339 I CB 0.598 38.608 38.000 0.016 0.000 1.404 339 I HN -0.043 nan 8.210 nan 0.000 0.522 340 P HA 0.153 nan 4.420 nan 0.000 0.271 340 P C -0.851 176.467 177.300 0.030 0.000 1.218 340 P CA -0.111 62.992 63.100 0.005 0.000 0.780 340 P CB 0.935 32.637 31.700 0.004 0.000 0.901 341 T N 0.775 115.355 114.554 0.044 0.000 2.993 341 T HA 0.390 4.774 4.350 0.057 0.000 0.312 341 T C -0.679 174.065 174.700 0.073 0.000 1.115 341 T CA -0.451 61.710 62.100 0.102 0.000 1.027 341 T CB 1.382 70.360 68.868 0.184 0.000 1.116 341 T HN 0.149 nan 8.240 nan 0.000 0.464 342 V N 2.750 122.683 119.914 0.032 0.000 2.604 342 V HA 0.568 4.722 4.120 0.057 0.000 0.305 342 V C -0.416 175.589 176.094 -0.148 0.000 1.043 342 V CA -0.788 61.416 62.300 -0.159 0.000 0.888 342 V CB 2.154 33.715 31.823 -0.437 0.000 0.995 342 V HN 0.779 nan 8.190 nan 0.000 0.429 343 V N 4.764 124.571 119.914 -0.178 0.000 2.370 343 V HA 0.404 4.558 4.120 0.057 0.000 0.279 343 V C -0.381 175.521 176.094 -0.320 0.000 1.029 343 V CA -0.283 61.960 62.300 -0.095 0.000 0.870 343 V CB 1.161 32.886 31.823 -0.164 0.000 0.984 343 V HN 0.735 nan 8.190 nan 0.000 0.451 344 F N 3.487 123.336 119.950 -0.169 0.000 2.640 344 F HA 0.278 4.840 4.527 0.058 0.000 0.331 344 F C 1.367 177.086 175.800 -0.134 0.000 1.200 344 F CA -0.291 57.447 58.000 -0.438 0.000 1.278 344 F CB 0.111 38.608 39.000 -0.838 0.000 1.571 344 F HN 0.586 nan 8.300 nan 0.000 0.576 345 S N -1.300 114.433 115.700 0.055 0.000 2.671 345 S HA 0.414 4.918 4.470 0.057 0.000 0.272 345 S C -0.618 174.075 174.600 0.155 0.000 1.174 345 S CA -0.727 57.561 58.200 0.146 0.000 1.004 345 S CB 0.601 63.807 63.200 0.009 0.000 1.077 345 S HN 0.358 nan 8.310 nan 0.000 0.553 346 H N 1.663 120.794 119.070 0.101 0.000 2.541 346 H HA 0.539 5.129 4.556 0.057 0.000 0.316 346 H C -2.247 173.058 175.328 -0.039 0.000 1.043 346 H CA -1.385 54.680 56.048 0.029 0.000 1.232 346 H CB 0.880 30.655 29.762 0.021 0.000 1.406 346 H HN 0.477 nan 8.280 nan 0.000 0.469 347 P HA 0.159 nan 4.420 nan 0.000 0.276 347 P C -2.710 174.514 177.300 -0.128 0.000 1.261 347 P CA -1.865 61.097 63.100 -0.229 0.000 0.800 347 P CB 0.579 32.069 31.700 -0.350 0.000 1.066 348 P HA 0.193 nan 4.420 nan 0.000 0.269 348 P C -0.330 176.892 177.300 -0.130 0.000 1.209 348 P CA 0.430 63.444 63.100 -0.143 0.000 0.776 348 P CB 0.502 32.090 31.700 -0.186 0.000 0.876 349 I N 1.434 121.919 120.570 -0.143 0.000 2.460 349 I HA 0.538 4.742 4.170 0.057 0.000 0.298 349 I C 0.906 176.995 176.117 -0.047 0.000 0.989 349 I CA -0.362 60.905 61.300 -0.055 0.000 1.173 349 I CB 1.939 39.908 38.000 -0.051 0.000 1.338 349 I HN 0.350 nan 8.210 nan 0.000 0.456 350 G N 2.381 111.200 108.800 0.032 0.000 2.590 350 G HA2 0.618 4.612 3.960 0.057 0.000 0.310 350 G HA3 0.618 4.612 3.960 0.057 0.000 0.310 350 G C -1.157 173.793 174.900 0.082 0.000 1.347 350 G CA -0.356 44.764 45.100 0.034 0.000 0.963 350 G HN 0.480 nan 8.290 nan 0.000 0.494 351 T N 0.006 114.590 114.554 0.049 0.000 3.041 351 T HA 0.539 4.924 4.350 0.057 0.000 0.321 351 T C -1.710 172.946 174.700 -0.073 0.000 1.184 351 T CA -0.427 61.672 62.100 -0.001 0.000 1.050 351 T CB 1.718 70.674 68.868 0.147 0.000 1.159 351 T HN 1.129 nan 8.240 nan 0.000 0.469 352 V N 4.879 124.684 119.914 -0.181 0.000 2.668 352 V HA 0.902 5.057 4.120 0.057 0.000 0.304 352 V C 0.233 176.235 176.094 -0.153 0.000 1.071 352 V CA 1.159 63.389 62.300 -0.117 0.000 0.894 352 V CB 0.833 32.609 31.823 -0.078 0.000 1.008 352 V HN 1.771 nan 8.190 nan 0.000 0.425 353 G N 5.100 113.864 108.800 -0.060 0.000 2.447 353 G HA2 -0.063 3.931 3.960 0.057 0.000 0.220 353 G HA3 -0.063 3.931 3.960 0.057 0.000 0.220 353 G C -1.055 173.885 174.900 0.067 0.000 1.261 353 G CA -0.398 44.691 45.100 -0.019 0.000 1.000 353 G HN 1.112 nan 8.290 nan 0.000 0.515 354 L N 1.463 122.748 121.223 0.104 0.000 2.371 354 L HA 0.524 4.898 4.340 0.057 0.000 0.272 354 L C 1.724 178.736 176.870 0.236 0.000 1.124 354 L CA -0.125 54.799 54.840 0.140 0.000 0.816 354 L CB 1.269 43.407 42.059 0.133 0.000 1.129 354 L HN 1.012 nan 8.230 nan 0.000 0.448 355 T N -2.257 112.367 114.554 0.116 0.000 2.828 355 T HA 0.049 4.433 4.350 0.057 0.000 0.290 355 T C 0.933 175.628 174.700 -0.007 0.000 1.019 355 T CA -0.491 61.576 62.100 -0.055 0.000 1.031 355 T CB 1.364 70.168 68.868 -0.107 0.000 1.001 355 T HN 0.774 nan 8.240 nan 0.000 0.531 356 E N 1.072 121.236 120.200 -0.060 0.000 2.058 356 E HA -0.110 4.274 4.350 0.057 0.000 0.194 356 E C -0.776 175.824 176.600 -0.001 0.000 0.997 356 E CA 1.215 57.608 56.400 -0.011 0.000 0.801 356 E CB -1.197 28.487 29.700 -0.027 0.000 0.746 356 E HN 0.565 nan 8.360 nan 0.000 0.450 357 P HA -0.191 nan 4.420 nan 0.000 0.216 357 P C 1.020 178.329 177.300 0.015 0.000 1.154 357 P CA 1.694 64.791 63.100 -0.004 0.000 0.865 357 P CB -0.054 31.635 31.700 -0.018 0.000 0.789 358 Q N -1.005 118.809 119.800 0.023 0.000 2.046 358 Q HA -0.077 4.298 4.340 0.057 0.000 0.200 358 Q C 2.307 178.363 176.000 0.093 0.000 0.975 358 Q CA 1.529 57.357 55.803 0.042 0.000 0.836 358 Q CB -0.733 28.032 28.738 0.045 0.000 0.896 358 Q HN 0.151 nan 8.270 nan 0.000 0.428 359 A N 1.340 124.235 122.820 0.125 0.000 1.908 359 A HA -0.211 4.143 4.320 0.057 0.000 0.218 359 A C 1.992 179.714 177.584 0.230 0.000 1.181 359 A CA 1.379 53.548 52.037 0.219 0.000 0.627 359 A CB -0.392 18.672 19.000 0.106 0.000 0.818 359 A HN 0.203 nan 8.150 nan 0.000 0.445 360 R N -0.594 119.973 120.500 0.112 0.000 2.115 360 R HA -0.067 4.307 4.340 0.057 0.000 0.226 360 R C 2.064 178.405 176.300 0.068 0.000 1.100 360 R CA 1.313 57.462 56.100 0.082 0.000 0.980 360 R CB -0.221 30.101 30.300 0.037 0.000 0.875 360 R HN 0.693 nan 8.270 nan 0.000 0.445 361 E N 0.755 120.983 120.200 0.047 0.000 2.015 361 E HA -0.226 4.158 4.350 0.057 0.000 0.191 361 E C 2.073 178.665 176.600 -0.013 0.000 0.991 361 E CA 0.938 57.345 56.400 0.011 0.000 0.802 361 E CB -0.027 29.670 29.700 -0.004 0.000 0.759 361 E HN 0.272 nan 8.360 nan 0.000 0.447 362 Q N -0.218 119.562 119.800 -0.035 0.000 2.096 362 Q HA -0.201 4.173 4.340 0.057 0.000 0.204 362 Q C 1.244 177.059 176.000 -0.308 0.000 0.982 362 Q CA 1.660 57.340 55.803 -0.205 0.000 0.850 362 Q CB 0.062 28.625 28.738 -0.291 0.000 0.901 362 Q HN 0.356 nan 8.270 nan 0.000 0.422 363 Y N -1.382 118.915 120.300 -0.005 0.000 2.442 363 Y HA 0.361 4.944 4.550 0.056 0.000 0.250 363 Y C 0.679 176.575 175.900 -0.006 0.000 1.113 363 Y CA 0.288 58.386 58.100 -0.004 0.000 1.273 363 Y CB 1.265 39.723 38.460 -0.003 0.000 1.138 363 Y HN 0.201 nan 8.280 nan 0.000 0.522 364 G N 0.922 109.798 108.800 0.126 0.000 2.777 364 G HA2 -0.246 3.748 3.960 0.057 0.000 0.686 364 G HA3 -0.246 3.748 3.960 0.057 0.000 0.686 364 G C -0.284 174.656 174.900 0.066 0.000 1.177 364 G CA -0.224 44.919 45.100 0.071 0.000 0.775 364 G HN 0.264 nan 8.290 nan 0.000 0.613 365 D N 0.525 120.946 120.400 0.036 0.000 2.149 365 D HA -0.105 4.569 4.640 0.057 0.000 0.194 365 D C 1.915 178.221 176.300 0.010 0.000 1.001 365 D CA 1.767 55.777 54.000 0.017 0.000 0.849 365 D CB -0.028 40.775 40.800 0.006 0.000 0.939 365 D HN 0.656 nan 8.370 nan 0.000 0.449 366 D N -0.442 119.968 120.400 0.016 0.000 2.172 366 D HA -0.174 4.500 4.640 0.057 0.000 0.196 366 D C 1.633 177.940 176.300 0.011 0.000 0.999 366 D CA 1.053 55.060 54.000 0.012 0.000 0.856 366 D CB 0.140 40.951 40.800 0.018 0.000 0.934 366 D HN 0.098 nan 8.370 nan 0.000 0.453 367 Q N -0.699 119.116 119.800 0.025 0.000 2.384 367 Q HA 0.147 4.521 4.340 0.057 0.000 0.207 367 Q C -0.311 175.672 176.000 -0.028 0.000 0.904 367 Q CA 0.077 55.888 55.803 0.014 0.000 0.933 367 Q CB 1.356 30.132 28.738 0.063 0.000 1.077 367 Q HN 0.174 nan 8.270 nan 0.000 0.522 368 V N 1.938 121.837 119.914 -0.025 0.000 2.407 368 V HA 0.284 4.438 4.120 0.057 0.000 0.278 368 V C -0.088 175.965 176.094 -0.069 0.000 1.037 368 V CA -0.665 61.603 62.300 -0.054 0.000 0.900 368 V CB 1.577 33.384 31.823 -0.026 0.000 0.983 368 V HN -0.071 nan 8.190 nan 0.000 0.459 369 K N 3.865 124.212 120.400 -0.088 0.000 2.221 369 K HA 0.732 5.087 4.320 0.057 0.000 0.258 369 K C -1.353 175.145 176.600 -0.169 0.000 0.944 369 K CA -0.410 55.783 56.287 -0.156 0.000 0.823 369 K CB 1.907 34.325 32.500 -0.138 0.000 1.113 369 K HN 0.415 nan 8.250 nan 0.000 0.431 370 V N 4.947 124.709 119.914 -0.253 0.000 2.680 370 V HA 0.481 4.635 4.120 0.057 0.000 0.309 370 V C -1.260 174.653 176.094 -0.301 0.000 1.052 370 V CA -0.728 61.488 62.300 -0.139 0.000 0.908 370 V CB 1.434 33.215 31.823 -0.070 0.000 1.001 370 V HN 0.692 nan 8.190 nan 0.000 0.431 371 Y N 2.925 123.238 120.300 0.021 0.000 2.429 371 Y HA 0.674 5.258 4.550 0.057 0.000 0.342 371 Y C 0.259 176.177 175.900 0.031 0.000 1.004 371 Y CA -0.653 57.460 58.100 0.022 0.000 1.075 371 Y CB 2.000 40.475 38.460 0.025 0.000 1.214 371 Y HN 0.445 nan 8.280 nan 0.000 0.455 372 K N 0.882 121.378 120.400 0.160 0.000 2.443 372 K HA 0.766 5.120 4.320 0.057 0.000 0.251 372 K C -1.325 175.326 176.600 0.084 0.000 0.972 372 K CA -1.028 55.316 56.287 0.095 0.000 0.833 372 K CB 2.453 34.986 32.500 0.055 0.000 1.317 372 K HN 0.509 nan 8.250 nan 0.000 0.441 373 S N 0.300 116.042 115.700 0.070 0.000 2.543 373 S HA 0.510 5.014 4.470 0.057 0.000 0.271 373 S C -1.797 172.886 174.600 0.137 0.000 1.148 373 S CA -0.561 57.709 58.200 0.117 0.000 0.914 373 S CB 1.408 64.671 63.200 0.105 0.000 1.096 373 S HN 0.462 nan 8.310 nan 0.000 0.471 374 S N 3.445 119.251 115.700 0.177 0.000 2.557 374 S HA 0.888 5.392 4.470 0.057 0.000 0.291 374 S C -1.183 173.564 174.600 0.245 0.000 1.116 374 S CA -0.653 57.606 58.200 0.098 0.000 0.992 374 S CB 0.826 64.054 63.200 0.046 0.000 1.028 374 S HN 0.673 nan 8.310 nan 0.000 0.484 375 F N -1.132 118.825 119.950 0.012 0.000 2.789 375 F HA 0.754 5.314 4.527 0.056 0.000 0.319 375 F C -0.702 175.121 175.800 0.038 0.000 1.168 375 F CA -1.042 56.970 58.000 0.020 0.000 0.934 375 F CB 0.651 39.661 39.000 0.016 0.000 1.375 375 F HN 0.265 nan 8.300 nan 0.000 0.480 376 T N 1.599 116.280 114.554 0.212 0.000 2.795 376 T HA 0.655 5.040 4.350 0.057 0.000 0.282 376 T C -0.056 174.748 174.700 0.174 0.000 0.980 376 T CA -0.164 61.993 62.100 0.095 0.000 1.012 376 T CB 1.231 70.154 68.868 0.092 0.000 0.936 376 T HN 0.915 nan 8.240 nan 0.000 0.457 377 A N 4.464 127.338 122.820 0.091 0.000 2.553 377 A HA 0.094 4.448 4.320 0.057 0.000 0.258 377 A C 1.653 179.312 177.584 0.126 0.000 1.069 377 A CA -0.023 52.112 52.037 0.164 0.000 0.767 377 A CB -0.383 18.770 19.000 0.254 0.000 0.997 377 A HN 1.089 nan 8.150 nan 0.000 0.512 378 M N 3.299 122.993 119.600 0.158 0.000 2.202 378 M HA -0.180 4.334 4.480 0.057 0.000 0.262 378 M C 1.624 177.969 176.300 0.075 0.000 1.063 378 M CA 2.068 57.429 55.300 0.103 0.000 1.097 378 M CB -0.256 32.399 32.600 0.092 0.000 1.382 378 M HN 0.993 nan 8.290 nan 0.000 0.413 379 Y N 0.899 121.121 120.300 -0.130 0.000 2.224 379 Y HA -0.204 4.381 4.550 0.058 0.000 0.289 379 Y C 2.464 178.247 175.900 -0.195 0.000 1.146 379 Y CA 2.090 60.067 58.100 -0.204 0.000 1.182 379 Y CB -0.735 37.410 38.460 -0.524 0.000 0.983 379 Y HN 0.442 nan 8.280 nan 0.000 0.524 380 T N -2.725 111.615 114.554 -0.355 0.000 3.065 380 T HA 0.267 4.651 4.350 0.057 0.000 0.252 380 T C 2.019 176.660 174.700 -0.098 0.000 1.099 380 T CA 0.431 62.357 62.100 -0.289 0.000 1.063 380 T CB -0.545 68.266 68.868 -0.096 0.000 0.948 380 T HN 0.274 nan 8.240 nan 0.000 0.506 381 A N 2.043 124.824 122.820 -0.064 0.000 1.978 381 A HA 0.034 4.388 4.320 0.057 0.000 0.220 381 A C 2.360 179.894 177.584 -0.084 0.000 1.170 381 A CA 1.810 53.825 52.037 -0.037 0.000 0.636 381 A CB -1.013 17.986 19.000 -0.002 0.000 0.810 381 A HN 0.961 nan 8.150 nan 0.000 0.448 382 V N -2.015 117.800 119.914 -0.165 0.000 3.646 382 V HA 0.196 4.350 4.120 0.057 0.000 0.277 382 V C 0.801 176.749 176.094 -0.242 0.000 1.274 382 V CA 0.781 62.940 62.300 -0.236 0.000 1.164 382 V CB -1.730 29.860 31.823 -0.387 0.000 0.926 382 V HN 0.619 nan 8.190 nan 0.000 0.442 383 T N -2.527 111.942 114.554 -0.143 0.000 2.919 383 T HA 0.444 4.828 4.350 0.057 0.000 0.282 383 T C 0.764 175.441 174.700 -0.038 0.000 1.020 383 T CA 0.375 62.447 62.100 -0.047 0.000 0.994 383 T CB 1.536 70.480 68.868 0.127 0.000 1.180 383 T HN 0.450 nan 8.240 nan 0.000 0.566 384 T N -1.495 113.026 114.554 -0.056 0.000 3.244 384 T HA 0.235 4.619 4.350 0.057 0.000 0.254 384 T C 0.157 174.590 174.700 -0.446 0.000 1.024 384 T CA -0.235 61.737 62.100 -0.213 0.000 0.920 384 T CB -0.618 68.105 68.868 -0.242 0.000 1.042 384 T HN 0.765 nan 8.240 nan 0.000 0.572 385 H N 1.168 120.260 119.070 0.036 0.000 2.779 385 H HA 0.329 4.919 4.556 0.057 0.000 0.230 385 H C 0.056 175.481 175.328 0.161 0.000 1.365 385 H CA -0.656 55.434 56.048 0.071 0.000 1.086 385 H CB 0.424 30.189 29.762 0.004 0.000 2.038 385 H HN 0.289 nan 8.280 nan 0.000 0.558 386 R N 1.348 121.921 120.500 0.122 0.000 2.585 386 R HA 0.054 4.428 4.340 0.057 0.000 0.275 386 R C 0.302 176.684 176.300 0.137 0.000 1.018 386 R CA 0.655 56.815 56.100 0.100 0.000 1.072 386 R CB 0.936 31.258 30.300 0.037 0.000 0.953 386 R HN 0.399 nan 8.270 nan 0.000 0.419 387 Q N 3.651 123.543 119.800 0.154 0.000 2.375 387 Q HA 0.402 4.776 4.340 0.057 0.000 0.271 387 Q C -2.386 173.665 176.000 0.085 0.000 1.074 387 Q CA -2.243 53.661 55.803 0.168 0.000 0.808 387 Q CB 2.619 31.545 28.738 0.314 0.000 1.327 387 Q HN 0.333 nan 8.270 nan 0.000 0.441 388 P HA 0.079 nan 4.420 nan 0.000 0.274 388 P C -0.913 176.293 177.300 -0.157 0.000 1.237 388 P CA -0.321 62.734 63.100 -0.075 0.000 0.793 388 P CB 0.929 32.592 31.700 -0.062 0.000 0.977 389 C N 3.879 122.941 119.300 -0.397 0.000 2.547 389 C HA 0.436 4.930 4.460 0.057 0.000 0.327 389 C C -0.138 174.492 174.990 -0.600 0.000 1.076 389 C CA -0.551 58.114 59.018 -0.588 0.000 1.390 389 C CB -0.465 26.629 27.740 -1.077 0.000 1.918 389 C HN 0.527 nan 8.230 nan 0.000 0.438 390 R N 5.058 125.402 120.500 -0.259 0.000 2.460 390 R HA 0.785 5.159 4.340 0.057 0.000 0.303 390 R C -0.685 175.581 176.300 -0.057 0.000 0.968 390 R CA -0.372 55.652 56.100 -0.127 0.000 0.889 390 R CB 1.813 32.078 30.300 -0.059 0.000 1.123 390 R HN 0.646 nan 8.270 nan 0.000 0.455 391 M N 1.689 121.267 119.600 -0.036 0.000 2.518 391 M HA 0.415 4.929 4.480 0.057 0.000 0.300 391 M C -0.894 175.418 176.300 0.021 0.000 1.175 391 M CA -0.678 54.575 55.300 -0.079 0.000 0.890 391 M CB 2.925 35.239 32.600 -0.477 0.000 1.710 391 M HN 0.335 nan 8.290 nan 0.000 0.453 392 K N 3.040 123.549 120.400 0.182 0.000 2.565 392 K HA 0.600 4.954 4.320 0.057 0.000 0.249 392 K C -2.214 174.602 176.600 0.360 0.000 0.958 392 K CA -0.459 55.971 56.287 0.238 0.000 0.806 392 K CB 1.650 34.274 32.500 0.207 0.000 1.194 392 K HN 0.746 nan 8.250 nan 0.000 0.434 393 L N 4.294 125.709 121.223 0.319 0.000 2.282 393 L HA 0.451 4.826 4.340 0.057 0.000 0.288 393 L C -0.563 176.421 176.870 0.189 0.000 1.033 393 L CA -1.193 53.791 54.840 0.240 0.000 0.807 393 L CB 1.878 44.040 42.059 0.171 0.000 1.209 393 L HN 0.341 nan 8.230 nan 0.000 0.423 394 V N 2.642 122.625 119.914 0.115 0.000 2.350 394 V HA 0.316 4.470 4.120 0.057 0.000 0.276 394 V C -0.167 175.921 176.094 -0.010 0.000 1.028 394 V CA -0.436 61.903 62.300 0.065 0.000 0.860 394 V CB 1.294 33.169 31.823 0.087 0.000 0.990 394 V HN 0.820 nan 8.190 nan 0.000 0.453 395 C N 4.953 124.243 119.300 -0.017 0.000 2.493 395 C HA 0.862 5.356 4.460 0.057 0.000 0.326 395 C C 0.094 175.009 174.990 -0.125 0.000 1.200 395 C CA -0.778 58.206 59.018 -0.057 0.000 1.739 395 C CB 1.414 29.179 27.740 0.042 0.000 2.300 395 C HN 0.780 nan 8.230 nan 0.000 0.500 396 V N 0.538 120.336 119.914 -0.193 0.000 2.823 396 V HA 1.056 5.210 4.120 0.057 0.000 0.312 396 V C 0.165 176.174 176.094 -0.141 0.000 1.072 396 V CA 0.459 62.614 62.300 -0.241 0.000 0.937 396 V CB 0.748 32.227 31.823 -0.573 0.000 1.013 396 V HN 1.914 nan 8.190 nan 0.000 0.430 397 G N 3.128 111.876 108.800 -0.086 0.000 2.760 397 G HA2 -0.068 3.926 3.960 0.057 0.000 0.246 397 G HA3 -0.068 3.926 3.960 0.057 0.000 0.246 397 G C 0.582 175.469 174.900 -0.022 0.000 1.359 397 G CA 0.361 45.437 45.100 -0.039 0.000 0.861 397 G HN 2.167 nan 8.290 nan 0.000 0.541 398 S N -1.037 114.658 115.700 -0.008 0.000 2.406 398 S HA 0.033 4.537 4.470 0.057 0.000 0.228 398 S C 1.619 176.220 174.600 0.001 0.000 1.020 398 S CA 1.689 59.889 58.200 0.000 0.000 0.965 398 S CB 0.010 63.212 63.200 0.004 0.000 0.798 398 S HN 0.690 nan 8.310 nan 0.000 0.488 399 E N 0.970 121.166 120.200 -0.007 0.000 2.347 399 E HA -0.006 4.378 4.350 0.057 0.000 0.196 399 E C -0.504 176.085 176.600 -0.019 0.000 1.008 399 E CA 0.124 56.518 56.400 -0.010 0.000 0.852 399 E CB -0.114 29.578 29.700 -0.013 0.000 0.783 399 E HN 0.562 nan 8.360 nan 0.000 0.505 400 E N 1.344 121.531 120.200 -0.023 0.000 2.240 400 E HA -0.211 4.173 4.350 0.057 0.000 0.194 400 E C -0.442 176.115 176.600 -0.071 0.000 1.385 400 E CA 0.306 56.689 56.400 -0.028 0.000 0.686 400 E CB -0.854 28.857 29.700 0.018 0.000 1.125 400 E HN 0.089 nan 8.360 nan 0.000 0.359 401 K N 1.621 121.969 120.400 -0.086 0.000 2.379 401 K HA 0.196 4.550 4.320 0.057 0.000 0.284 401 K C 0.119 176.638 176.600 -0.136 0.000 1.044 401 K CA -0.280 55.947 56.287 -0.100 0.000 0.974 401 K CB 0.495 32.942 32.500 -0.088 0.000 0.962 401 K HN 0.218 nan 8.250 nan 0.000 0.474 402 I N 5.458 125.928 120.570 -0.165 0.000 2.452 402 I HA -0.075 4.129 4.170 0.057 0.000 0.287 402 I C 1.251 177.287 176.117 -0.135 0.000 1.079 402 I CA -0.150 61.036 61.300 -0.191 0.000 1.387 402 I CB 0.965 38.768 38.000 -0.328 0.000 1.404 402 I HN 0.486 nan 8.210 nan 0.000 0.522 403 V N 2.706 122.550 119.914 -0.117 0.000 3.578 403 V HA 0.569 4.723 4.120 0.057 0.000 0.290 403 V C 0.583 176.653 176.094 -0.040 0.000 1.376 403 V CA 0.167 62.423 62.300 -0.073 0.000 1.083 403 V CB -0.020 31.748 31.823 -0.090 0.000 0.911 403 V HN 0.779 nan 8.190 nan 0.000 0.433 404 G N 0.410 109.174 108.800 -0.060 0.000 2.768 404 G HA2 0.681 4.675 3.960 0.057 0.000 0.297 404 G HA3 0.681 4.675 3.960 0.057 0.000 0.297 404 G C -1.544 173.242 174.900 -0.190 0.000 1.430 404 G CA -0.598 44.451 45.100 -0.085 0.000 1.030 404 G HN 0.192 nan 8.290 nan 0.000 0.553 405 I N 2.808 123.107 120.570 -0.452 0.000 2.500 405 I HA 0.416 4.620 4.170 0.057 0.000 0.286 405 I C -1.015 174.798 176.117 -0.507 0.000 1.063 405 I CA -0.801 60.280 61.300 -0.365 0.000 1.062 405 I CB 2.183 39.926 38.000 -0.428 0.000 1.223 405 I HN 0.417 nan 8.210 nan 0.000 0.435 406 H N 3.993 123.170 119.070 0.177 0.000 2.806 406 H HA 0.774 5.364 4.556 0.057 0.000 0.367 406 H C -0.364 175.123 175.328 0.265 0.000 1.136 406 H CA -0.806 55.347 56.048 0.175 0.000 1.178 406 H CB 2.848 32.686 29.762 0.127 0.000 1.718 406 H HN 0.812 nan 8.280 nan 0.000 0.540 407 G N 0.992 109.970 108.800 0.297 0.000 2.673 407 G HA2 0.473 4.467 3.960 0.057 0.000 0.292 407 G HA3 0.473 4.467 3.960 0.057 0.000 0.292 407 G C -1.789 173.182 174.900 0.118 0.000 1.450 407 G CA -0.630 44.597 45.100 0.211 0.000 0.837 407 G HN 0.568 nan 8.290 nan 0.000 0.505 408 I N 0.807 121.404 120.570 0.045 0.000 2.534 408 I HA 0.782 4.987 4.170 0.057 0.000 0.286 408 I C -0.106 175.982 176.117 -0.047 0.000 1.094 408 I CA 0.145 61.441 61.300 -0.007 0.000 1.055 408 I CB 1.598 39.587 38.000 -0.019 0.000 1.225 408 I HN 1.403 nan 8.210 nan 0.000 0.435 409 G N 4.952 113.723 108.800 -0.048 0.000 2.339 409 G HA2 0.187 4.182 3.960 0.057 0.000 0.302 409 G HA3 0.187 4.182 3.960 0.057 0.000 0.302 409 G C -1.399 173.506 174.900 0.010 0.000 1.425 409 G CA -1.010 44.064 45.100 -0.043 0.000 0.899 409 G HN 0.411 nan 8.290 nan 0.000 0.619 410 F N 1.217 121.205 119.950 0.062 0.000 2.608 410 F HA 0.357 4.918 4.527 0.056 0.000 0.380 410 F C 1.767 177.633 175.800 0.111 0.000 1.083 410 F CA 2.494 60.554 58.000 0.101 0.000 1.266 410 F CB 1.213 40.276 39.000 0.106 0.000 1.076 410 F HN 1.566 nan 8.300 nan 0.000 0.574 411 G N 2.721 111.691 108.800 0.284 0.000 2.254 411 G HA2 -0.283 3.711 3.960 0.057 0.000 0.225 411 G HA3 -0.283 3.711 3.960 0.057 0.000 0.225 411 G C 1.084 176.089 174.900 0.175 0.000 1.003 411 G CA 0.086 45.321 45.100 0.226 0.000 0.622 411 G HN 0.438 nan 8.290 nan 0.000 0.507 412 M N 2.214 121.893 119.600 0.133 0.000 2.358 412 M HA 0.011 4.525 4.480 0.057 0.000 0.264 412 M C 2.263 178.575 176.300 0.020 0.000 1.064 412 M CA 1.982 57.341 55.300 0.099 0.000 1.093 412 M CB -1.022 31.608 32.600 0.051 0.000 1.401 412 M HN 0.679 nan 8.290 nan 0.000 0.440 413 D N -0.515 119.863 120.400 -0.038 0.000 2.149 413 D HA -0.174 4.500 4.640 0.057 0.000 0.201 413 D C 1.193 177.484 176.300 -0.015 0.000 0.972 413 D CA 0.988 54.893 54.000 -0.160 0.000 0.835 413 D CB -0.280 40.370 40.800 -0.251 0.000 0.966 413 D HN 0.273 nan 8.370 nan 0.000 0.476 414 E N 0.192 120.433 120.200 0.068 0.000 2.452 414 E HA 0.064 4.448 4.350 0.057 0.000 0.197 414 E C 2.209 178.859 176.600 0.083 0.000 1.022 414 E CA 0.139 56.588 56.400 0.081 0.000 0.890 414 E CB 0.158 29.918 29.700 0.100 0.000 0.918 414 E HN 0.616 nan 8.360 nan 0.000 0.496 415 M N -1.258 118.419 119.600 0.129 0.000 2.476 415 M HA 0.135 4.649 4.480 0.057 0.000 0.262 415 M C 1.889 178.314 176.300 0.208 0.000 1.111 415 M CA 0.708 56.118 55.300 0.183 0.000 1.127 415 M CB -0.070 32.727 32.600 0.329 0.000 1.376 415 M HN -0.015 nan 8.290 nan 0.000 0.465 416 L N 1.286 122.612 121.223 0.171 0.000 2.141 416 L HA -0.103 4.271 4.340 0.057 0.000 0.209 416 L C 2.623 179.543 176.870 0.084 0.000 1.094 416 L CA 1.852 56.789 54.840 0.162 0.000 0.763 416 L CB -0.706 41.396 42.059 0.071 0.000 0.908 416 L HN 0.463 nan 8.230 nan 0.000 0.437 417 Q N -0.452 119.360 119.800 0.020 0.000 2.135 417 Q HA -0.125 4.249 4.340 0.057 0.000 0.204 417 Q C 2.098 178.059 176.000 -0.064 0.000 0.981 417 Q CA 2.004 57.799 55.803 -0.014 0.000 0.856 417 Q CB -0.759 27.969 28.738 -0.016 0.000 0.902 417 Q HN 0.515 nan 8.270 nan 0.000 0.425 418 G N -1.056 107.645 108.800 -0.165 0.000 2.404 418 G HA2 -0.220 3.774 3.960 0.057 0.000 0.215 418 G HA3 -0.220 3.774 3.960 0.057 0.000 0.215 418 G C 0.970 175.699 174.900 -0.285 0.000 1.174 418 G CA 0.685 45.613 45.100 -0.286 0.000 0.780 418 G HN 0.384 nan 8.290 nan 0.000 0.537 419 F N 1.761 121.633 119.950 -0.130 0.000 2.234 419 F HA 0.114 4.675 4.527 0.057 0.000 0.299 419 F C 2.951 178.716 175.800 -0.058 0.000 1.087 419 F CA 0.640 58.556 58.000 -0.140 0.000 1.340 419 F CB -0.402 38.456 39.000 -0.237 0.000 1.031 419 F HN 0.240 nan 8.300 nan 0.000 0.500 420 A N -0.423 122.457 122.820 0.100 0.000 2.014 420 A HA -0.035 4.319 4.320 0.057 0.000 0.218 420 A C 2.328 179.927 177.584 0.024 0.000 1.163 420 A CA 1.360 53.425 52.037 0.046 0.000 0.652 420 A CB -1.020 17.990 19.000 0.017 0.000 0.808 420 A HN 0.174 nan 8.150 nan 0.000 0.449 421 V N -0.117 119.797 119.914 -0.000 0.000 2.270 421 V HA -0.226 3.928 4.120 0.057 0.000 0.245 421 V C 3.072 179.175 176.094 0.015 0.000 1.043 421 V CA 1.877 64.170 62.300 -0.011 0.000 1.014 421 V CB -1.294 30.503 31.823 -0.042 0.000 0.645 421 V HN 0.579 nan 8.190 nan 0.000 0.447 422 A N -0.065 122.776 122.820 0.036 0.000 1.917 422 A HA -0.241 4.113 4.320 0.057 0.000 0.219 422 A C 2.182 179.843 177.584 0.128 0.000 1.182 422 A CA 2.321 54.419 52.037 0.102 0.000 0.633 422 A CB -0.641 18.473 19.000 0.191 0.000 0.819 422 A HN 0.466 nan 8.150 nan 0.000 0.448 423 L N -0.580 120.718 121.223 0.125 0.000 2.056 423 L HA -0.057 4.317 4.340 0.057 0.000 0.207 423 L C 2.159 179.048 176.870 0.032 0.000 1.078 423 L CA 2.596 57.477 54.840 0.068 0.000 0.749 423 L CB -0.563 41.518 42.059 0.037 0.000 0.901 423 L HN 0.275 nan 8.230 nan 0.000 0.433 424 K N -0.699 119.715 120.400 0.024 0.000 2.211 424 K HA -0.055 4.299 4.320 0.057 0.000 0.203 424 K C 1.869 178.476 176.600 0.011 0.000 1.050 424 K CA 1.456 57.749 56.287 0.009 0.000 0.945 424 K CB -0.209 32.289 32.500 -0.003 0.000 0.732 424 K HN 0.370 nan 8.250 nan 0.000 0.451 425 M N -0.844 118.767 119.600 0.019 0.000 2.659 425 M HA 0.103 4.617 4.480 0.057 0.000 0.243 425 M C 0.559 176.872 176.300 0.021 0.000 1.111 425 M CA 0.797 56.108 55.300 0.018 0.000 1.070 425 M CB 0.258 32.871 32.600 0.022 0.000 1.525 425 M HN 0.350 nan 8.290 nan 0.000 0.517 426 G N 1.340 110.152 108.800 0.021 0.000 2.212 426 G HA2 -0.160 3.834 3.960 0.057 0.000 0.255 426 G HA3 -0.160 3.834 3.960 0.057 0.000 0.255 426 G C 0.057 174.964 174.900 0.012 0.000 1.062 426 G CA -0.001 45.106 45.100 0.012 0.000 0.815 426 G HN 0.696 nan 8.290 nan 0.000 0.497 427 A N 0.073 122.912 122.820 0.031 0.000 2.445 427 A HA 0.764 5.118 4.320 0.057 0.000 0.242 427 A C 1.039 178.591 177.584 -0.053 0.000 1.075 427 A CA 1.124 53.184 52.037 0.039 0.000 0.777 427 A CB 0.347 19.446 19.000 0.163 0.000 1.013 427 A HN 1.879 nan 8.150 nan 0.000 0.493 428 T N -0.798 113.728 114.554 -0.047 0.000 2.952 428 T HA 0.416 4.800 4.350 0.057 0.000 0.286 428 T C 0.873 175.478 174.700 -0.158 0.000 1.024 428 T CA -0.397 61.645 62.100 -0.098 0.000 1.029 428 T CB 1.352 70.194 68.868 -0.043 0.000 1.094 428 T HN 0.646 nan 8.240 nan 0.000 0.515 429 K N 0.300 120.580 120.400 -0.201 0.000 2.211 429 K HA -0.148 4.206 4.320 0.057 0.000 0.204 429 K C 2.052 178.613 176.600 -0.065 0.000 1.047 429 K CA 1.320 57.470 56.287 -0.228 0.000 0.935 429 K CB -0.160 32.200 32.500 -0.234 0.000 0.728 429 K HN 0.545 nan 8.250 nan 0.000 0.452 430 K N 1.345 121.730 120.400 -0.025 0.000 2.147 430 K HA -0.152 4.202 4.320 0.057 0.000 0.205 430 K C 1.247 177.889 176.600 0.070 0.000 1.049 430 K CA 1.969 58.267 56.287 0.018 0.000 0.936 430 K CB -0.117 32.389 32.500 0.010 0.000 0.722 430 K HN 0.255 nan 8.250 nan 0.000 0.446 431 D N -0.603 119.860 120.400 0.105 0.000 2.117 431 D HA -0.135 4.539 4.640 0.057 0.000 0.198 431 D C 1.736 178.209 176.300 0.288 0.000 0.982 431 D CA 1.000 55.105 54.000 0.176 0.000 0.828 431 D CB -0.148 40.771 40.800 0.197 0.000 0.967 431 D HN 0.149 nan 8.370 nan 0.000 0.464 432 F N 2.173 122.140 119.950 0.029 0.000 2.075 432 F HA -0.137 4.424 4.527 0.057 0.000 0.297 432 F C 2.202 178.026 175.800 0.039 0.000 1.113 432 F CA 0.995 59.032 58.000 0.062 0.000 1.218 432 F CB -0.628 38.400 39.000 0.048 0.000 0.984 432 F HN -0.092 nan 8.300 nan 0.000 0.472 433 D N -0.731 119.795 120.400 0.209 0.000 2.224 433 D HA -0.128 4.547 4.640 0.057 0.000 0.205 433 D C 1.522 177.861 176.300 0.066 0.000 0.965 433 D CA 0.839 54.898 54.000 0.098 0.000 0.852 433 D CB -0.737 40.088 40.800 0.041 0.000 0.947 433 D HN 0.309 nan 8.370 nan 0.000 0.494 434 N N -0.201 118.540 118.700 0.069 0.000 2.550 434 N HA -0.040 4.734 4.740 0.057 0.000 0.186 434 N C -0.174 175.356 175.510 0.034 0.000 1.110 434 N CA 0.543 53.618 53.050 0.043 0.000 0.912 434 N CB 0.227 38.738 38.487 0.040 0.000 0.968 434 N HN 0.010 nan 8.380 nan 0.000 0.448 435 T N 0.180 114.757 114.554 0.038 0.000 2.889 435 T HA 0.259 4.643 4.350 0.057 0.000 0.291 435 T C 0.317 175.023 174.700 0.010 0.000 0.995 435 T CA -0.588 61.519 62.100 0.011 0.000 1.092 435 T CB 1.956 70.816 68.868 -0.013 0.000 0.954 435 T HN -0.264 nan 8.240 nan 0.000 0.506 436 V N 2.713 122.627 119.914 0.000 0.000 2.715 436 V HA 0.430 4.584 4.120 0.057 0.000 0.299 436 V C 0.896 176.994 176.094 0.006 0.000 1.054 436 V CA -0.597 61.704 62.300 0.001 0.000 1.077 436 V CB 0.687 32.508 31.823 -0.003 0.000 0.972 436 V HN 1.128 nan 8.190 nan 0.000 0.484 437 A N 5.778 128.606 122.820 0.014 0.000 2.313 437 A HA 0.664 5.018 4.320 0.057 0.000 0.261 437 A C -0.318 177.292 177.584 0.042 0.000 1.090 437 A CA -0.334 51.723 52.037 0.032 0.000 0.807 437 A CB 0.155 19.175 19.000 0.033 0.000 1.055 437 A HN 0.724 nan 8.150 nan 0.000 0.492 438 I N 0.367 120.974 120.570 0.061 0.000 2.377 438 I HA 0.354 4.558 4.170 0.057 0.000 0.293 438 I C -0.318 175.871 176.117 0.120 0.000 0.987 438 I CA -0.090 61.250 61.300 0.066 0.000 1.185 438 I CB 1.522 39.544 38.000 0.037 0.000 1.341 438 I HN 0.794 nan 8.210 nan 0.000 0.455 439 H N 6.676 125.746 119.070 -0.000 0.000 2.600 439 H HA 0.608 5.199 4.556 0.057 0.000 0.357 439 H C -2.488 172.842 175.328 0.003 0.000 1.106 439 H CA -1.587 54.459 56.048 -0.003 0.000 1.193 439 H CB 1.763 31.519 29.762 -0.010 0.000 1.594 439 H HN 0.352 nan 8.280 nan 0.000 0.526 440 P HA 0.312 nan 4.420 nan 0.000 0.301 440 P C -1.287 175.907 177.300 -0.178 0.000 1.338 440 P CA -0.602 62.158 63.100 -0.567 0.000 0.834 440 P CB 1.490 32.753 31.700 -0.728 0.000 0.967 441 T N -1.941 112.571 114.554 -0.069 0.000 2.883 441 T HA 0.618 5.002 4.350 0.057 0.000 0.296 441 T C 0.922 175.657 174.700 0.058 0.000 1.117 441 T CA -0.257 61.855 62.100 0.020 0.000 1.006 441 T CB 1.605 70.508 68.868 0.059 0.000 1.191 441 T HN 0.202 nan 8.240 nan 0.000 0.508 442 A N 1.101 124.010 122.820 0.148 0.000 1.877 442 A HA 0.286 4.640 4.320 0.057 0.000 0.216 442 A C 2.595 180.296 177.584 0.196 0.000 1.186 442 A CA 1.948 54.133 52.037 0.247 0.000 0.620 442 A CB -1.549 17.663 19.000 0.354 0.000 0.822 442 A HN 1.439 nan 8.150 nan 0.000 0.443 443 A N 1.031 123.989 122.820 0.230 0.000 1.958 443 A HA -0.267 4.087 4.320 0.057 0.000 0.221 443 A C 1.903 179.652 177.584 0.276 0.000 1.178 443 A CA 2.040 54.274 52.037 0.328 0.000 0.642 443 A CB -0.890 18.302 19.000 0.319 0.000 0.816 443 A HN 0.827 nan 8.150 nan 0.000 0.453 444 E N -0.523 119.768 120.200 0.152 0.000 2.273 444 E HA -0.252 4.132 4.350 0.057 0.000 0.198 444 E C 1.387 178.018 176.600 0.052 0.000 1.002 444 E CA 1.194 57.658 56.400 0.107 0.000 0.828 444 E CB -0.326 29.422 29.700 0.078 0.000 0.747 444 E HN 0.573 nan 8.360 nan 0.000 0.491 445 E N 0.539 120.719 120.200 -0.034 0.000 2.097 445 E HA -0.174 4.210 4.350 0.057 0.000 0.196 445 E C 1.658 178.197 176.600 -0.100 0.000 1.000 445 E CA 0.961 57.276 56.400 -0.142 0.000 0.804 445 E CB -0.355 29.189 29.700 -0.258 0.000 0.740 445 E HN 0.402 nan 8.360 nan 0.000 0.454 446 F N 0.169 120.119 119.950 0.000 0.000 2.451 446 F HA -0.111 4.450 4.527 0.057 0.000 0.299 446 F C 2.104 177.971 175.800 0.111 0.000 1.101 446 F CA 0.760 58.739 58.000 -0.035 0.000 1.436 446 F CB 0.017 38.752 39.000 -0.441 0.000 1.074 446 F HN -0.092 nan 8.300 nan 0.000 0.553 447 V N -3.635 116.423 119.914 0.240 0.000 3.319 447 V HA 0.246 4.400 4.120 0.057 0.000 0.317 447 V C 0.822 176.973 176.094 0.095 0.000 1.411 447 V CA 0.853 63.269 62.300 0.192 0.000 1.112 447 V CB -0.717 31.178 31.823 0.121 0.000 1.031 447 V HN 0.279 nan 8.190 nan 0.000 0.448 448 T N -3.434 111.148 114.554 0.047 0.000 3.111 448 T HA 0.475 4.860 4.350 0.057 0.000 0.284 448 T C 0.351 175.037 174.700 -0.022 0.000 0.983 448 T CA -0.217 61.883 62.100 0.000 0.000 0.900 448 T CB -0.064 68.791 68.868 -0.021 0.000 1.132 448 T HN 0.308 nan 8.240 nan 0.000 0.531 449 M N 1.761 121.342 119.600 -0.032 0.000 2.240 449 M HA 0.489 5.003 4.480 0.057 0.000 0.333 449 M C 0.501 176.756 176.300 -0.074 0.000 1.110 449 M CA 0.096 55.373 55.300 -0.039 0.000 1.173 449 M CB 0.682 33.252 32.600 -0.049 0.000 1.458 449 M HN 0.124 nan 8.290 nan 0.000 0.458 450 R N 0.000 120.526 120.500 0.044 0.000 2.786 450 R HA 0.000 4.374 4.340 0.057 0.000 0.208 450 R CA 0.000 56.160 56.100 0.100 0.000 0.921 450 R CB 0.000 30.337 30.300 0.062 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535