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 1xrh_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYNT SY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.566 174.600 -0.057 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 S N 2.825 118.475 115.700 -0.083 0.000 2.786 3 S HA 0.833 5.304 4.470 0.000 0.000 0.307 3 S C -0.701 173.845 174.600 -0.089 0.000 1.121 3 S CA -1.027 57.106 58.200 -0.111 0.000 0.975 3 S CB 1.224 64.299 63.200 -0.209 0.000 1.220 3 S HN 0.513 nan 8.310 nan 0.000 0.550 4 K N 0.415 120.764 120.400 -0.085 0.000 2.345 4 K HA 0.685 5.005 4.320 0.000 0.000 0.255 4 K C -1.378 175.186 176.600 -0.060 0.000 0.934 4 K CA -0.501 55.757 56.287 -0.049 0.000 0.801 4 K CB 1.436 33.919 32.500 -0.029 0.000 1.137 4 K HN 0.692 nan 8.250 nan 0.000 0.424 5 I N 1.598 122.153 120.570 -0.025 0.000 2.785 5 I HA 0.471 4.642 4.170 0.000 0.000 0.302 5 I C -0.473 175.661 176.117 0.029 0.000 1.069 5 I CA -0.666 60.630 61.300 -0.006 0.000 1.045 5 I CB 1.985 39.996 38.000 0.017 0.000 1.236 5 I HN 0.831 nan 8.210 nan 0.000 0.429 6 S N 5.362 121.085 115.700 0.039 0.000 2.603 6 S HA 0.335 4.806 4.470 0.000 0.000 0.268 6 S C 1.006 175.648 174.600 0.070 0.000 1.317 6 S CA -0.358 57.869 58.200 0.046 0.000 1.012 6 S CB 1.494 64.718 63.200 0.040 0.000 0.926 6 S HN 0.806 nan 8.310 nan 0.000 0.539 7 R N 0.840 121.382 120.500 0.070 0.000 2.091 7 R HA -0.118 4.222 4.340 0.000 0.000 0.238 7 R C 2.057 178.428 176.300 0.119 0.000 1.136 7 R CA 2.031 58.189 56.100 0.096 0.000 0.959 7 R CB -0.445 29.905 30.300 0.085 0.000 0.856 7 R HN 0.733 nan 8.270 nan 0.000 0.437 8 E N -0.585 119.665 120.200 0.084 0.000 2.077 8 E HA -0.119 4.231 4.350 0.000 0.000 0.193 8 E C 1.938 178.603 176.600 0.108 0.000 0.989 8 E CA 1.642 58.086 56.400 0.074 0.000 0.800 8 E CB -0.207 29.514 29.700 0.034 0.000 0.746 8 E HN 0.217 nan 8.360 nan 0.000 0.452 9 T N 0.867 115.480 114.554 0.100 0.000 2.896 9 T HA -0.051 4.299 4.350 0.000 0.000 0.263 9 T C 1.633 176.413 174.700 0.134 0.000 1.050 9 T CA 0.539 62.705 62.100 0.109 0.000 1.140 9 T CB -0.183 68.745 68.868 0.101 0.000 0.877 9 T HN 0.015 nan 8.240 nan 0.000 0.457 10 L N 1.165 122.472 121.223 0.140 0.000 1.994 10 L HA -0.065 4.275 4.340 0.000 0.000 0.208 10 L C 2.205 179.159 176.870 0.140 0.000 1.071 10 L CA 2.051 56.975 54.840 0.140 0.000 0.745 10 L CB -1.141 40.998 42.059 0.133 0.000 0.892 10 L HN 0.382 nan 8.230 nan 0.000 0.431 11 H N -1.252 117.864 119.070 0.077 0.000 2.289 11 H HA -0.264 4.292 4.556 0.000 0.000 0.296 11 H C 2.301 177.666 175.328 0.061 0.000 1.091 11 H CA 2.306 58.397 56.048 0.070 0.000 1.274 11 H CB 0.070 29.869 29.762 0.062 0.000 1.364 11 H HN 0.430 nan 8.280 nan 0.000 0.490 12 Q N 0.498 120.470 119.800 0.286 0.000 2.030 12 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 12 Q C 2.498 178.554 176.000 0.093 0.000 0.986 12 Q CA 1.938 57.861 55.803 0.199 0.000 0.843 12 Q CB -0.496 28.324 28.738 0.137 0.000 0.904 12 Q HN 0.626 nan 8.270 nan 0.000 0.420 13 L N -0.461 120.806 121.223 0.075 0.000 2.079 13 L HA -0.207 4.133 4.340 0.000 0.000 0.210 13 L C 2.290 179.167 176.870 0.012 0.000 1.081 13 L CA 1.146 56.004 54.840 0.030 0.000 0.752 13 L CB -0.395 41.689 42.059 0.041 0.000 0.896 13 L HN 0.309 nan 8.230 nan 0.000 0.433 14 I N -0.781 119.799 120.570 0.016 0.000 2.277 14 I HA -0.247 3.924 4.170 0.000 0.000 0.243 14 I C 2.609 178.719 176.117 -0.011 0.000 1.094 14 I CA 1.030 62.337 61.300 0.012 0.000 1.393 14 I CB -0.274 37.729 38.000 0.005 0.000 1.078 14 I HN 0.290 nan 8.210 nan 0.000 0.417 15 E N 1.330 121.494 120.200 -0.060 0.000 2.085 15 E HA -0.264 4.086 4.350 0.000 0.000 0.194 15 E C 1.871 178.481 176.600 0.017 0.000 0.994 15 E CA 1.564 57.947 56.400 -0.028 0.000 0.801 15 E CB 0.054 29.760 29.700 0.009 0.000 0.743 15 E HN 0.420 nan 8.360 nan 0.000 0.453 16 N N 0.825 119.538 118.700 0.021 0.000 2.120 16 N HA -0.173 4.568 4.740 0.000 0.000 0.188 16 N C 1.683 177.193 175.510 0.000 0.000 1.024 16 N CA 1.227 54.284 53.050 0.011 0.000 0.852 16 N CB -0.367 38.119 38.487 -0.000 0.000 1.003 16 N HN 0.053 nan 8.380 nan 0.000 0.424 17 K N 0.801 121.197 120.400 -0.007 0.000 2.026 17 K HA 0.012 4.332 4.320 0.000 0.000 0.208 17 K C 1.639 178.265 176.600 0.044 0.000 1.048 17 K CA 0.776 57.060 56.287 -0.004 0.000 0.929 17 K CB -0.569 31.925 32.500 -0.011 0.000 0.713 17 K HN -0.025 nan 8.250 nan 0.000 0.439 18 L N 0.479 121.736 121.223 0.056 0.000 2.191 18 L HA -0.144 4.196 4.340 0.000 0.000 0.212 18 L C 2.346 179.243 176.870 0.045 0.000 1.103 18 L CA 1.217 56.096 54.840 0.066 0.000 0.769 18 L CB -1.031 41.065 42.059 0.062 0.000 0.908 18 L HN 0.329 nan 8.230 nan 0.000 0.438 19 C N -0.921 118.399 119.300 0.032 0.000 2.446 19 C HA -0.176 4.284 4.460 0.000 0.000 0.277 19 C C 2.785 177.787 174.990 0.020 0.000 1.275 19 C CA 0.574 59.606 59.018 0.023 0.000 1.727 19 C CB -0.531 27.221 27.740 0.019 0.000 2.010 19 C HN 0.575 nan 8.230 nan 0.000 0.486 20 Q N 0.378 120.189 119.800 0.018 0.000 2.167 20 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 20 Q C 2.273 178.291 176.000 0.031 0.000 0.970 20 Q CA 1.610 57.421 55.803 0.014 0.000 0.855 20 Q CB -0.289 28.450 28.738 0.002 0.000 0.911 20 Q HN 0.724 nan 8.270 nan 0.000 0.438 21 A N -0.064 122.786 122.820 0.050 0.000 2.172 21 A HA 0.143 4.463 4.320 0.000 0.000 0.216 21 A C 1.606 179.217 177.584 0.045 0.000 1.154 21 A CA 1.241 53.318 52.037 0.068 0.000 0.701 21 A CB -0.222 18.831 19.000 0.089 0.000 0.789 21 A HN 0.500 nan 8.150 nan 0.000 0.465 22 G N -2.306 106.512 108.800 0.030 0.000 2.260 22 G HA2 -0.106 3.854 3.960 0.000 0.000 0.179 22 G HA3 -0.106 3.854 3.960 0.000 0.000 0.179 22 G C 0.087 174.995 174.900 0.013 0.000 1.002 22 G CA -0.067 45.045 45.100 0.019 0.000 0.677 22 G HN 0.283 nan 8.290 nan 0.000 0.486 23 L N 1.199 122.436 121.223 0.022 0.000 2.436 23 L HA 0.338 4.678 4.340 0.000 0.000 0.265 23 L C 1.022 177.889 176.870 -0.005 0.000 1.168 23 L CA -0.282 54.574 54.840 0.028 0.000 0.815 23 L CB 0.686 42.780 42.059 0.059 0.000 1.109 23 L HN 0.047 nan 8.230 nan 0.000 0.462 24 K N 1.449 121.811 120.400 -0.063 0.000 2.382 24 K HA -0.039 4.281 4.320 0.000 0.000 0.275 24 K C 0.851 177.416 176.600 -0.058 0.000 1.009 24 K CA -0.036 56.176 56.287 -0.125 0.000 0.970 24 K CB 0.913 33.212 32.500 -0.335 0.000 0.934 24 K HN 0.400 nan 8.250 nan 0.000 0.479 25 R N 2.415 122.897 120.500 -0.028 0.000 2.113 25 R HA -0.247 4.093 4.340 0.000 0.000 0.244 25 R C 1.282 177.610 176.300 0.046 0.000 1.142 25 R CA 2.187 58.296 56.100 0.015 0.000 0.953 25 R CB -0.024 30.285 30.300 0.015 0.000 0.860 25 R HN 0.612 nan 8.270 nan 0.000 0.438 26 E N -1.016 119.201 120.200 0.027 0.000 2.085 26 E HA -0.205 4.146 4.350 0.000 0.000 0.194 26 E C 1.939 178.655 176.600 0.193 0.000 0.994 26 E CA 2.014 58.466 56.400 0.086 0.000 0.801 26 E CB -0.391 29.345 29.700 0.060 0.000 0.743 26 E HN 0.650 nan 8.360 nan 0.000 0.453 27 H N -0.468 118.628 119.070 0.044 0.000 2.333 27 H HA 0.095 4.651 4.556 0.000 0.000 0.302 27 H C 2.070 177.405 175.328 0.012 0.000 1.075 27 H CA 0.529 56.598 56.048 0.036 0.000 1.348 27 H CB 0.007 29.795 29.762 0.043 0.000 1.393 27 H HN 0.240 nan 8.280 nan 0.000 0.509 28 A N 1.402 124.310 122.820 0.147 0.000 1.940 28 A HA -0.188 4.132 4.320 0.000 0.000 0.219 28 A C 2.550 180.152 177.584 0.030 0.000 1.176 28 A CA 1.458 53.534 52.037 0.064 0.000 0.631 28 A CB -0.834 18.195 19.000 0.048 0.000 0.814 28 A HN 0.483 nan 8.150 nan 0.000 0.446 29 A N -1.132 121.737 122.820 0.081 0.000 1.877 29 A HA -0.093 4.227 4.320 0.000 0.000 0.216 29 A C 2.323 179.959 177.584 0.087 0.000 1.186 29 A CA 2.311 54.428 52.037 0.133 0.000 0.620 29 A CB -1.262 17.858 19.000 0.200 0.000 0.822 29 A HN 0.423 nan 8.150 nan 0.000 0.443 30 T N -0.311 114.285 114.554 0.070 0.000 2.746 30 T HA -0.108 4.242 4.350 0.000 0.000 0.267 30 T C 1.901 176.564 174.700 -0.062 0.000 1.039 30 T CA 1.560 63.668 62.100 0.014 0.000 1.142 30 T CB -0.421 68.457 68.868 0.017 0.000 0.866 30 T HN 0.156 nan 8.240 nan 0.000 0.444 31 V N 1.837 121.720 119.914 -0.050 0.000 2.287 31 V HA -0.202 3.918 4.120 0.000 0.000 0.248 31 V C 2.893 178.949 176.094 -0.063 0.000 1.053 31 V CA 1.738 63.997 62.300 -0.068 0.000 1.027 31 V CB -1.304 30.479 31.823 -0.066 0.000 0.646 31 V HN 0.530 nan 8.190 nan 0.000 0.447 32 A N 0.724 123.475 122.820 -0.116 0.000 1.873 32 A HA -0.333 3.987 4.320 0.000 0.000 0.218 32 A C 2.271 179.753 177.584 -0.170 0.000 1.193 32 A CA 2.384 54.275 52.037 -0.243 0.000 0.629 32 A CB -0.649 17.939 19.000 -0.685 0.000 0.826 32 A HN 0.781 nan 8.150 nan 0.000 0.447 33 E N -0.298 119.853 120.200 -0.083 0.000 2.077 33 E HA -0.134 4.216 4.350 0.000 0.000 0.193 33 E C 1.603 178.175 176.600 -0.048 0.000 0.989 33 E CA 1.718 58.162 56.400 0.073 0.000 0.800 33 E CB -0.389 29.401 29.700 0.149 0.000 0.746 33 E HN 0.265 nan 8.360 nan 0.000 0.452 34 V N 0.553 120.309 119.914 -0.264 0.000 2.548 34 V HA -0.169 3.952 4.120 0.000 0.000 0.249 34 V C 2.277 178.368 176.094 -0.005 0.000 1.055 34 V CA 1.030 63.081 62.300 -0.416 0.000 1.065 34 V CB -0.366 31.076 31.823 -0.635 0.000 0.681 34 V HN 0.249 nan 8.190 nan 0.000 0.462 35 L N -0.295 120.956 121.223 0.047 0.000 2.056 35 L HA -0.079 4.261 4.340 0.000 0.000 0.207 35 L C 2.390 179.351 176.870 0.151 0.000 1.078 35 L CA 1.601 56.524 54.840 0.138 0.000 0.749 35 L CB -0.753 41.393 42.059 0.145 0.000 0.901 35 L HN 0.139 nan 8.230 nan 0.000 0.433 36 V N -1.466 118.529 119.914 0.135 0.000 2.515 36 V HA -0.316 3.804 4.120 0.000 0.000 0.250 36 V C 2.220 178.415 176.094 0.168 0.000 1.058 36 V CA 1.559 63.948 62.300 0.149 0.000 1.064 36 V CB -0.790 31.130 31.823 0.162 0.000 0.675 36 V HN 0.532 nan 8.190 nan 0.000 0.461 37 Y N 1.530 121.870 120.300 0.066 0.000 2.200 37 Y HA -0.167 4.384 4.550 0.000 0.000 0.290 37 Y C 2.336 178.261 175.900 0.041 0.000 1.137 37 Y CA 1.581 59.725 58.100 0.075 0.000 1.163 37 Y CB -0.381 38.167 38.460 0.146 0.000 0.988 37 Y HN 0.144 nan 8.280 nan 0.000 0.518 38 A N 0.238 123.140 122.820 0.138 0.000 1.898 38 A HA -0.167 4.154 4.320 0.000 0.000 0.216 38 A C 1.963 179.482 177.584 -0.109 0.000 1.181 38 A CA 1.881 53.912 52.037 -0.010 0.000 0.620 38 A CB -0.798 18.299 19.000 0.162 0.000 0.819 38 A HN 0.559 nan 8.150 nan 0.000 0.442 39 D N 0.088 120.489 120.400 0.001 0.000 2.097 39 D HA -0.057 4.583 4.640 0.000 0.000 0.197 39 D C 2.280 178.538 176.300 -0.070 0.000 0.984 39 D CA 1.484 55.492 54.000 0.013 0.000 0.826 39 D CB -0.397 40.503 40.800 0.166 0.000 0.973 39 D HN 0.397 nan 8.370 nan 0.000 0.460 40 A N 1.050 123.836 122.820 -0.056 0.000 1.940 40 A HA -0.195 4.125 4.320 0.000 0.000 0.219 40 A C 2.104 179.586 177.584 -0.169 0.000 1.176 40 A CA 1.454 53.446 52.037 -0.075 0.000 0.631 40 A CB -0.499 18.471 19.000 -0.050 0.000 0.814 40 A HN 0.169 nan 8.150 nan 0.000 0.446 41 R N -0.860 119.464 120.500 -0.293 0.000 2.356 41 R HA 0.246 4.586 4.340 0.000 0.000 0.234 41 R C 1.081 177.204 176.300 -0.295 0.000 0.929 41 R CA 0.878 56.786 56.100 -0.320 0.000 1.084 41 R CB -0.485 29.512 30.300 -0.503 0.000 1.105 41 R HN 0.711 nan 8.270 nan 0.000 0.515 42 G N 1.364 109.939 108.800 -0.376 0.000 2.162 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 42 G C 0.224 174.789 174.900 -0.558 0.000 0.976 42 G CA 0.335 45.111 45.100 -0.541 0.000 0.655 42 G HN 0.381 nan 8.290 nan 0.000 0.533 43 I N 2.095 122.424 120.570 -0.402 0.000 2.320 43 I HA 0.197 4.367 4.170 0.000 0.000 0.283 43 I C 1.670 177.717 176.117 -0.118 0.000 1.086 43 I CA -0.801 60.366 61.300 -0.223 0.000 1.539 43 I CB -0.218 37.666 38.000 -0.193 0.000 1.504 43 I HN 0.070 nan 8.210 nan 0.000 0.661 44 H N 1.426 120.516 119.070 0.033 0.000 2.489 44 H HA -0.131 4.425 4.556 0.000 0.000 0.295 44 H C 2.321 177.704 175.328 0.092 0.000 1.082 44 H CA 1.645 57.727 56.048 0.056 0.000 1.295 44 H CB -0.039 29.742 29.762 0.032 0.000 1.380 44 H HN 0.571 nan 8.280 nan 0.000 0.548 45 S N -0.040 115.796 115.700 0.227 0.000 2.447 45 S HA -0.122 4.349 4.470 0.000 0.000 0.233 45 S C 1.385 176.164 174.600 0.299 0.000 1.006 45 S CA 0.879 59.225 58.200 0.243 0.000 0.957 45 S CB -0.348 63.025 63.200 0.288 0.000 0.773 45 S HN 0.626 nan 8.310 nan 0.000 0.507 46 H N 0.452 119.576 119.070 0.090 0.000 2.528 46 H HA 0.372 4.928 4.556 0.000 0.000 0.282 46 H C 1.270 176.680 175.328 0.136 0.000 1.097 46 H CA -0.193 55.938 56.048 0.138 0.000 1.121 46 H CB 0.428 30.290 29.762 0.166 0.000 1.590 46 H HN 0.508 nan 8.280 nan 0.000 0.553 47 G N 0.117 109.045 108.800 0.214 0.000 2.773 47 G HA2 0.299 4.259 3.960 0.000 0.000 0.186 47 G HA3 0.299 4.259 3.960 0.000 0.000 0.186 47 G C 1.275 176.258 174.900 0.138 0.000 1.411 47 G CA 0.222 45.431 45.100 0.182 0.000 1.054 47 G HN 0.221 nan 8.290 nan 0.000 0.579 48 A N -1.214 121.690 122.820 0.141 0.000 2.032 48 A HA -0.019 4.302 4.320 0.000 0.000 0.221 48 A C 2.447 180.084 177.584 0.088 0.000 1.165 48 A CA 1.963 54.075 52.037 0.125 0.000 0.645 48 A CB -0.788 18.295 19.000 0.138 0.000 0.807 48 A HN 0.835 nan 8.150 nan 0.000 0.453 49 V N 0.247 120.198 119.914 0.061 0.000 2.568 49 V HA -0.210 3.910 4.120 0.000 0.000 0.253 49 V C 2.199 178.256 176.094 -0.060 0.000 1.072 49 V CA 2.027 64.332 62.300 0.008 0.000 1.084 49 V CB -0.707 31.123 31.823 0.012 0.000 0.676 49 V HN 0.559 nan 8.190 nan 0.000 0.469 50 R N -0.605 119.836 120.500 -0.098 0.000 2.313 50 R HA 0.105 4.445 4.340 0.000 0.000 0.199 50 R C 1.939 178.070 176.300 -0.281 0.000 0.958 50 R CA 0.687 56.617 56.100 -0.283 0.000 1.047 50 R CB -0.809 29.184 30.300 -0.512 0.000 0.955 50 R HN 0.497 nan 8.270 nan 0.000 0.481 51 V N 1.158 121.046 119.914 -0.045 0.000 2.287 51 V HA -0.254 3.866 4.120 0.000 0.000 0.248 51 V C 2.422 178.569 176.094 0.089 0.000 1.053 51 V CA 1.970 64.337 62.300 0.112 0.000 1.027 51 V CB -0.402 31.569 31.823 0.246 0.000 0.646 51 V HN 0.344 nan 8.190 nan 0.000 0.447 52 E N -0.857 119.284 120.200 -0.097 0.000 2.085 52 E HA -0.289 4.061 4.350 0.000 0.000 0.194 52 E C 2.163 178.721 176.600 -0.069 0.000 0.994 52 E CA 1.852 58.115 56.400 -0.228 0.000 0.801 52 E CB -0.240 29.053 29.700 -0.678 0.000 0.743 52 E HN 0.756 nan 8.360 nan 0.000 0.453 53 Y N -0.177 120.010 120.300 -0.189 0.000 2.200 53 Y HA -0.261 4.289 4.550 0.000 0.000 0.290 53 Y C 1.700 177.549 175.900 -0.084 0.000 1.137 53 Y CA 1.613 59.604 58.100 -0.182 0.000 1.163 53 Y CB -0.439 37.864 38.460 -0.261 0.000 0.988 53 Y HN 0.089 nan 8.280 nan 0.000 0.518 54 Y N 0.285 120.427 120.300 -0.263 0.000 2.224 54 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 54 Y C 2.757 178.522 175.900 -0.225 0.000 1.146 54 Y CA 0.689 58.598 58.100 -0.319 0.000 1.182 54 Y CB -1.446 36.971 38.460 -0.073 0.000 0.983 54 Y HN 0.284 nan 8.280 nan 0.000 0.524 55 A N -0.112 122.756 122.820 0.081 0.000 1.933 55 A HA -0.241 4.079 4.320 0.000 0.000 0.218 55 A C 2.252 179.854 177.584 0.029 0.000 1.175 55 A CA 1.811 53.918 52.037 0.116 0.000 0.628 55 A CB -0.691 18.466 19.000 0.262 0.000 0.814 55 A HN 0.524 nan 8.150 nan 0.000 0.444 56 E N -0.225 119.862 120.200 -0.188 0.000 2.047 56 E HA -0.219 4.131 4.350 0.000 0.000 0.191 56 E C 2.265 178.624 176.600 -0.401 0.000 0.987 56 E CA 1.236 57.303 56.400 -0.556 0.000 0.799 56 E CB -0.169 29.008 29.700 -0.871 0.000 0.752 56 E HN 0.621 nan 8.360 nan 0.000 0.449 57 R N 0.423 120.669 120.500 -0.423 0.000 2.090 57 R HA -0.080 4.260 4.340 0.000 0.000 0.228 57 R C 2.263 178.435 176.300 -0.214 0.000 1.110 57 R CA 1.229 57.110 56.100 -0.364 0.000 0.973 57 R CB -0.254 29.761 30.300 -0.474 0.000 0.869 57 R HN 0.248 nan 8.270 nan 0.000 0.440 58 I N 0.407 120.890 120.570 -0.146 0.000 2.142 58 I HA -0.268 3.902 4.170 0.000 0.000 0.240 58 I C 2.524 178.619 176.117 -0.036 0.000 1.078 58 I CA 1.467 62.725 61.300 -0.070 0.000 1.343 58 I CB -0.380 37.606 38.000 -0.024 0.000 1.046 58 I HN 0.246 nan 8.210 nan 0.000 0.405 59 S N 0.420 116.117 115.700 -0.005 0.000 2.387 59 S HA -0.200 4.270 4.470 0.000 0.000 0.230 59 S C 1.784 176.399 174.600 0.024 0.000 1.035 59 S CA 1.569 59.802 58.200 0.054 0.000 1.014 59 S CB -0.134 63.178 63.200 0.187 0.000 0.836 59 S HN 0.341 nan 8.310 nan 0.000 0.466 60 K N -0.394 119.964 120.400 -0.070 0.000 2.404 60 K HA 0.244 4.564 4.320 0.000 0.000 0.194 60 K C 1.153 177.717 176.600 -0.060 0.000 1.023 60 K CA 0.481 56.700 56.287 -0.114 0.000 1.094 60 K CB 0.245 32.468 32.500 -0.463 0.000 0.841 60 K HN 0.441 nan 8.250 nan 0.000 0.523 61 G N 0.836 109.608 108.800 -0.047 0.000 2.179 61 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 61 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 61 G C 0.757 175.632 174.900 -0.042 0.000 0.977 61 G CA 0.111 45.201 45.100 -0.017 0.000 0.641 61 G HN 0.458 nan 8.290 nan 0.000 0.533 62 G N -0.756 107.983 108.800 -0.102 0.000 2.956 62 G HA2 0.391 4.351 3.960 0.000 0.000 0.207 62 G HA3 0.391 4.351 3.960 0.000 0.000 0.207 62 G C 0.437 175.286 174.900 -0.084 0.000 1.162 62 G CA 1.416 46.461 45.100 -0.092 0.000 0.796 62 G HN 0.772 nan 8.290 nan 0.000 0.527 63 T N 0.330 114.835 114.554 -0.082 0.000 2.991 63 T HA 0.225 4.575 4.350 0.000 0.000 0.303 63 T C -0.881 173.784 174.700 -0.057 0.000 1.015 63 T CA -0.765 61.289 62.100 -0.078 0.000 1.007 63 T CB 1.683 70.489 68.868 -0.102 0.000 1.034 63 T HN 0.023 nan 8.240 nan 0.000 0.446 64 N N 2.622 121.287 118.700 -0.059 0.000 2.452 64 N HA 0.037 4.777 4.740 0.000 0.000 0.266 64 N C 1.442 176.937 175.510 -0.025 0.000 1.209 64 N CA -0.352 52.665 53.050 -0.055 0.000 0.929 64 N CB 0.706 39.138 38.487 -0.093 0.000 1.063 64 N HN 0.584 nan 8.380 nan 0.000 0.472 65 R N 2.013 122.508 120.500 -0.009 0.000 2.276 65 R HA 0.094 4.434 4.340 0.000 0.000 0.196 65 R C -0.138 176.174 176.300 0.021 0.000 0.961 65 R CA 0.573 56.688 56.100 0.025 0.000 1.024 65 R CB 0.229 30.534 30.300 0.008 0.000 0.940 65 R HN 0.418 nan 8.270 nan 0.000 0.480 66 E N 2.276 122.467 120.200 -0.015 0.000 4.052 66 E HA 0.260 4.610 4.350 0.000 0.000 0.219 66 E C -2.440 174.109 176.600 -0.084 0.000 1.166 66 E CA -2.315 54.067 56.400 -0.031 0.000 1.338 66 E CB 1.083 30.763 29.700 -0.033 0.000 1.212 66 E HN 0.153 nan 8.360 nan 0.000 0.432 67 P HA 0.004 nan 4.420 nan 0.000 0.269 67 P C -0.712 176.344 177.300 -0.406 0.000 1.209 67 P CA -0.033 62.836 63.100 -0.386 0.000 0.776 67 P CB 0.988 32.249 31.700 -0.731 0.000 0.876 68 E N 2.311 122.309 120.200 -0.337 0.000 2.079 68 E HA 0.287 4.637 4.350 0.000 0.000 0.252 68 E C -0.541 175.960 176.600 -0.166 0.000 0.992 68 E CA -0.333 55.960 56.400 -0.179 0.000 0.829 68 E CB -0.362 29.280 29.700 -0.097 0.000 1.158 68 E HN 0.341 nan 8.360 nan 0.000 0.435 69 F N 1.759 121.727 119.950 0.029 0.000 2.518 69 F HA 0.208 4.735 4.527 0.000 0.000 0.359 69 F C 1.032 176.851 175.800 0.032 0.000 1.118 69 F CA 0.013 58.030 58.000 0.028 0.000 1.287 69 F CB 0.658 39.669 39.000 0.019 0.000 1.132 69 F HN 0.180 nan 8.300 nan 0.000 0.587 70 R N 3.641 124.304 120.500 0.271 0.000 2.510 70 R HA 0.474 4.814 4.340 0.000 0.000 0.294 70 R C -2.140 174.274 176.300 0.191 0.000 1.056 70 R CA -0.947 55.261 56.100 0.180 0.000 0.918 70 R CB 1.135 31.502 30.300 0.111 0.000 1.187 70 R HN 0.666 nan 8.270 nan 0.000 0.437 71 L N 4.019 125.286 121.223 0.073 0.000 2.255 71 L HA 0.386 4.726 4.340 0.000 0.000 0.289 71 L C -0.576 176.275 176.870 -0.031 0.000 1.046 71 L CA 0.135 54.952 54.840 -0.038 0.000 0.816 71 L CB 1.285 43.237 42.059 -0.178 0.000 1.197 71 L HN 0.687 nan 8.230 nan 0.000 0.427 72 E N 4.188 124.399 120.200 0.018 0.000 2.081 72 E HA 0.208 4.558 4.350 0.000 0.000 0.276 72 E C -0.806 175.776 176.600 -0.030 0.000 0.950 72 E CA -0.492 55.928 56.400 0.032 0.000 0.776 72 E CB 0.690 30.480 29.700 0.150 0.000 1.094 72 E HN 0.660 nan 8.360 nan 0.000 0.402 73 E N 2.282 122.460 120.200 -0.038 0.000 2.316 73 E HA 0.038 4.388 4.350 0.000 0.000 0.275 73 E C 0.561 177.167 176.600 0.010 0.000 1.029 73 E CA 0.246 56.637 56.400 -0.016 0.000 0.871 73 E CB 1.117 30.823 29.700 0.010 0.000 1.022 73 E HN 0.680 nan 8.360 nan 0.000 0.418 74 T N -0.176 114.388 114.554 0.016 0.000 3.001 74 T HA 0.412 4.762 4.350 0.000 0.000 0.251 74 T C 0.690 175.398 174.700 0.014 0.000 1.040 74 T CA 0.028 62.137 62.100 0.014 0.000 0.985 74 T CB 0.629 69.503 68.868 0.010 0.000 1.011 74 T HN 0.458 nan 8.240 nan 0.000 0.509 75 G N 1.124 109.935 108.800 0.019 0.000 2.430 75 G HA2 0.473 4.433 3.960 0.000 0.000 0.300 75 G HA3 0.473 4.433 3.960 0.000 0.000 0.300 75 G C -2.483 172.425 174.900 0.013 0.000 1.330 75 G CA -0.661 44.447 45.100 0.012 0.000 0.813 75 G HN -0.190 nan 8.290 nan 0.000 0.487 76 P HA -0.008 nan 4.420 nan 0.000 0.217 76 P C 1.077 178.362 177.300 -0.025 0.000 1.151 76 P CA 1.716 64.810 63.100 -0.010 0.000 0.849 76 P CB 0.136 31.826 31.700 -0.016 0.000 0.787 77 C N -1.862 117.423 119.300 -0.025 0.000 3.365 77 C HA 0.389 4.849 4.460 0.000 0.000 0.266 77 C C 0.502 175.483 174.990 -0.015 0.000 1.631 77 C CA -0.383 58.608 59.018 -0.044 0.000 1.789 77 C CB -1.034 26.662 27.740 -0.073 0.000 3.088 77 C HN 0.209 nan 8.230 nan 0.000 0.547 78 S N 0.575 116.283 115.700 0.014 0.000 2.548 78 S HA 0.951 5.421 4.470 0.000 0.000 0.286 78 S C -0.781 173.845 174.600 0.044 0.000 1.098 78 S CA -0.079 58.133 58.200 0.021 0.000 0.930 78 S CB 2.401 65.603 63.200 0.003 0.000 1.070 78 S HN 0.871 nan 8.310 nan 0.000 0.480 79 A N 1.338 124.177 122.820 0.031 0.000 2.586 79 A HA 0.799 5.119 4.320 0.000 0.000 0.290 79 A C -1.741 175.807 177.584 -0.060 0.000 1.086 79 A CA -0.889 51.144 52.037 -0.006 0.000 0.665 79 A CB 0.768 19.764 19.000 -0.008 0.000 1.279 79 A HN 0.898 nan 8.150 nan 0.000 0.423 80 I N 0.331 120.826 120.570 -0.125 0.000 2.647 80 I HA 0.479 4.649 4.170 0.000 0.000 0.295 80 I C -1.369 174.576 176.117 -0.288 0.000 1.078 80 I CA -0.775 60.386 61.300 -0.232 0.000 1.048 80 I CB 2.046 39.851 38.000 -0.325 0.000 1.239 80 I HN 0.559 nan 8.210 nan 0.000 0.421 81 L N 5.848 126.907 121.223 -0.273 0.000 2.298 81 L HA 0.436 4.776 4.340 0.000 0.000 0.284 81 L C -0.683 176.071 176.870 -0.194 0.000 1.013 81 L CA -0.069 54.672 54.840 -0.164 0.000 0.824 81 L CB 0.598 42.601 42.059 -0.094 0.000 1.221 81 L HN 0.437 nan 8.230 nan 0.000 0.418 82 H N 5.402 124.501 119.070 0.048 0.000 2.705 82 H HA 0.350 4.907 4.556 0.000 0.000 0.291 82 H C 0.406 175.795 175.328 0.101 0.000 1.085 82 H CA 0.273 56.345 56.048 0.040 0.000 1.357 82 H CB 1.527 31.298 29.762 0.015 0.000 1.419 82 H HN 0.821 nan 8.280 nan 0.000 0.462 83 A N 2.893 125.804 122.820 0.151 0.000 2.275 83 A HA -0.039 4.281 4.320 0.000 0.000 0.212 83 A C 1.010 178.522 177.584 -0.121 0.000 1.201 83 A CA 0.363 52.484 52.037 0.139 0.000 0.843 83 A CB -0.028 19.073 19.000 0.168 0.000 0.873 83 A HN 0.799 nan 8.150 nan 0.000 0.492 84 D N -0.022 120.333 120.400 -0.075 0.000 2.792 84 D HA -0.237 4.403 4.640 0.000 0.000 0.231 84 D C 0.075 176.300 176.300 -0.125 0.000 1.160 84 D CA 1.330 55.256 54.000 -0.122 0.000 0.697 84 D CB -1.780 38.891 40.800 -0.215 0.000 1.070 84 D HN 0.501 nan 8.370 nan 0.000 0.426 85 N N -2.754 115.897 118.700 -0.081 0.000 2.741 85 N HA -0.208 4.532 4.740 0.000 0.000 0.250 85 N C 0.234 175.693 175.510 -0.085 0.000 1.115 85 N CA 1.079 54.089 53.050 -0.067 0.000 0.724 85 N CB -1.529 36.927 38.487 -0.051 0.000 1.090 85 N HN 0.651 nan 8.380 nan 0.000 0.558 86 A N 0.245 122.997 122.820 -0.113 0.000 2.429 86 A HA 0.574 4.894 4.320 0.000 0.000 0.242 86 A C 1.022 178.569 177.584 -0.062 0.000 1.088 86 A CA 0.430 52.408 52.037 -0.098 0.000 0.784 86 A CB 0.227 19.183 19.000 -0.073 0.000 1.038 86 A HN 0.576 nan 8.150 nan 0.000 0.501 87 A N 0.476 123.245 122.820 -0.084 0.000 2.566 87 A HA 0.398 4.718 4.320 0.000 0.000 0.245 87 A C 1.605 179.125 177.584 -0.107 0.000 1.056 87 A CA 0.389 52.344 52.037 -0.137 0.000 0.757 87 A CB -0.651 18.250 19.000 -0.164 0.000 0.979 87 A HN 1.776 nan 8.150 nan 0.000 0.508 88 G N 1.656 110.393 108.800 -0.105 0.000 2.469 88 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 88 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 88 G C 1.269 176.128 174.900 -0.067 0.000 1.136 88 G CA 1.393 46.443 45.100 -0.083 0.000 0.759 88 G HN 0.795 nan 8.290 nan 0.000 0.562 89 Q N -0.207 119.578 119.800 -0.025 0.000 2.096 89 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 89 Q C 2.829 178.851 176.000 0.036 0.000 0.982 89 Q CA 1.373 57.230 55.803 0.089 0.000 0.850 89 Q CB -0.519 28.211 28.738 -0.013 0.000 0.901 89 Q HN 0.363 nan 8.270 nan 0.000 0.422 90 V N 0.337 120.212 119.914 -0.066 0.000 2.270 90 V HA -0.282 3.838 4.120 0.000 0.000 0.245 90 V C 2.107 178.121 176.094 -0.133 0.000 1.043 90 V CA 1.863 64.090 62.300 -0.121 0.000 1.014 90 V CB -1.016 30.639 31.823 -0.280 0.000 0.645 90 V HN 0.470 nan 8.190 nan 0.000 0.447 91 A N -0.321 122.450 122.820 -0.082 0.000 1.902 91 A HA -0.094 4.226 4.320 0.000 0.000 0.217 91 A C 2.362 179.855 177.584 -0.152 0.000 1.181 91 A CA 2.086 54.077 52.037 -0.077 0.000 0.623 91 A CB -0.732 18.303 19.000 0.059 0.000 0.818 91 A HN 0.580 nan 8.150 nan 0.000 0.443 92 A N -0.414 122.263 122.820 -0.240 0.000 1.929 92 A HA 0.026 4.346 4.320 0.000 0.000 0.216 92 A C 1.553 179.017 177.584 -0.199 0.000 1.176 92 A CA 1.419 53.215 52.037 -0.402 0.000 0.628 92 A CB -0.337 17.992 19.000 -1.118 0.000 0.816 92 A HN 0.547 nan 8.150 nan 0.000 0.444 98 H N 1.286 120.346 119.070 -0.017 0.000 2.321 98 H HA 0.078 4.634 4.556 0.000 0.000 0.300 98 H C 1.838 177.160 175.328 -0.010 0.000 1.087 98 H CA 2.489 58.528 56.048 -0.015 0.000 1.319 98 H CB -0.006 29.742 29.762 -0.023 0.000 1.379 98 H HN 0.210 nan 8.280 nan 0.000 0.501 99 A N 0.503 123.276 122.820 -0.078 0.000 1.940 99 A HA -0.130 4.190 4.320 0.000 0.000 0.219 99 A C 2.570 180.081 177.584 -0.121 0.000 1.176 99 A CA 1.733 53.706 52.037 -0.107 0.000 0.631 99 A CB -0.849 18.153 19.000 0.003 0.000 0.814 99 A HN 0.533 nan 8.150 nan 0.000 0.446 100 I N -0.726 119.817 120.570 -0.044 0.000 2.252 100 I HA -0.232 3.938 4.170 0.000 0.000 0.245 100 I C 2.536 178.683 176.117 0.049 0.000 1.102 100 I CA 1.745 63.094 61.300 0.082 0.000 1.385 100 I CB -0.171 37.881 38.000 0.087 0.000 1.064 100 I HN 0.359 nan 8.210 nan 0.000 0.414 101 K N 0.431 120.795 120.400 -0.060 0.000 2.097 101 K HA -0.159 4.161 4.320 0.000 0.000 0.206 101 K C 1.989 178.488 176.600 -0.170 0.000 1.049 101 K CA 1.739 57.976 56.287 -0.083 0.000 0.933 101 K CB -0.014 32.425 32.500 -0.102 0.000 0.717 101 K HN 0.236 nan 8.250 nan 0.000 0.442 102 T N 0.486 114.858 114.554 -0.303 0.000 2.777 102 T HA -0.048 4.303 4.350 0.000 0.000 0.266 102 T C 1.800 176.329 174.700 -0.286 0.000 1.040 102 T CA 1.231 63.151 62.100 -0.300 0.000 1.141 102 T CB -0.140 68.515 68.868 -0.356 0.000 0.868 102 T HN 0.376 nan 8.240 nan 0.000 0.444 103 A N 0.957 123.576 122.820 -0.335 0.000 2.066 103 A HA -0.011 4.309 4.320 0.000 0.000 0.218 103 A C 2.233 179.422 177.584 -0.658 0.000 1.157 103 A CA 0.799 52.510 52.037 -0.543 0.000 0.670 103 A CB -0.442 18.167 19.000 -0.652 0.000 0.804 103 A HN 0.323 nan 8.150 nan 0.000 0.453 104 Q N -0.595 118.984 119.800 -0.367 0.000 2.369 104 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 104 Q C 1.868 177.845 176.000 -0.039 0.000 0.963 104 Q CA 1.696 57.434 55.803 -0.109 0.000 0.894 104 Q CB 0.059 28.924 28.738 0.211 0.000 0.965 104 Q HN 0.890 nan 8.270 nan 0.000 0.475 105 Q N -1.148 118.586 119.800 -0.110 0.000 2.471 105 Q HA 0.050 4.390 4.340 0.000 0.000 0.241 105 Q C 0.559 176.523 176.000 -0.059 0.000 0.886 105 Q CA 0.270 56.060 55.803 -0.022 0.000 0.953 105 Q CB 0.650 29.370 28.738 -0.029 0.000 1.108 105 Q HN 0.191 nan 8.270 nan 0.000 0.575 106 N N -0.860 117.671 118.700 -0.281 0.000 2.187 106 N HA 0.194 4.934 4.740 0.000 0.000 0.212 106 N C 0.533 175.527 175.510 -0.860 0.000 1.152 106 N CA 0.878 53.715 53.050 -0.355 0.000 0.872 106 N CB 1.510 39.877 38.487 -0.201 0.000 1.025 106 N HN 0.399 nan 8.380 nan 0.000 0.514 107 G N -0.040 107.851 108.800 -1.514 0.000 2.458 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 107 G C -0.024 174.441 174.900 -0.725 0.000 1.113 107 G CA 0.577 44.572 45.100 -1.841 0.000 0.655 107 G HN 0.237 nan 8.290 nan 0.000 0.513 108 V N 0.490 120.116 119.914 -0.479 0.000 2.962 108 V HA 0.907 5.027 4.120 0.000 0.000 0.313 108 V C -0.178 175.785 176.094 -0.219 0.000 1.099 108 V CA 0.065 62.213 62.300 -0.253 0.000 0.971 108 V CB 1.972 33.731 31.823 -0.106 0.000 1.028 108 V HN 1.796 nan 8.190 nan 0.000 0.430 109 A N 3.019 125.746 122.820 -0.155 0.000 2.513 109 A HA 0.821 5.141 4.320 0.000 0.000 0.296 109 A C -1.768 175.787 177.584 -0.049 0.000 1.052 109 A CA -0.420 51.552 52.037 -0.110 0.000 0.714 109 A CB 1.978 20.892 19.000 -0.143 0.000 1.279 109 A HN 0.718 nan 8.150 nan 0.000 0.397 110 V N 2.543 122.444 119.914 -0.021 0.000 2.443 110 V HA 0.576 4.696 4.120 0.000 0.000 0.293 110 V C -0.712 175.389 176.094 0.012 0.000 1.021 110 V CA -0.483 61.816 62.300 -0.002 0.000 0.848 110 V CB 1.547 33.365 31.823 -0.009 0.000 0.998 110 V HN 0.752 nan 8.190 nan 0.000 0.424 111 V N 3.917 123.845 119.914 0.024 0.000 2.483 111 V HA 0.743 4.863 4.120 0.000 0.000 0.297 111 V C 0.601 176.650 176.094 -0.075 0.000 1.027 111 V CA -0.384 61.926 62.300 0.016 0.000 0.855 111 V CB 2.002 33.886 31.823 0.101 0.000 0.995 111 V HN 0.901 nan 8.190 nan 0.000 0.424 112 G N 4.770 113.504 108.800 -0.111 0.000 2.400 112 G HA2 0.653 4.613 3.960 0.000 0.000 0.301 112 G HA3 0.653 4.613 3.960 0.000 0.000 0.301 112 G C -0.738 174.038 174.900 -0.206 0.000 1.154 112 G CA -0.474 44.524 45.100 -0.169 0.000 0.852 112 G HN 0.463 nan 8.290 nan 0.000 0.511 113 I N 1.423 121.849 120.570 -0.241 0.000 2.354 113 I HA 0.267 4.437 4.170 0.000 0.000 0.286 113 I C 0.200 176.221 176.117 -0.160 0.000 1.007 113 I CA -0.755 60.419 61.300 -0.210 0.000 1.167 113 I CB 0.932 38.771 38.000 -0.268 0.000 1.320 113 I HN 0.344 nan 8.210 nan 0.000 0.458 114 S N 7.809 123.423 115.700 -0.143 0.000 2.429 114 S HA 0.679 5.149 4.470 0.000 0.000 0.302 114 S C 0.003 174.589 174.600 -0.023 0.000 1.115 114 S CA -0.235 57.911 58.200 -0.090 0.000 1.095 114 S CB 0.551 63.673 63.200 -0.130 0.000 0.987 114 S HN 0.685 nan 8.310 nan 0.000 0.474 118 H N 0.609 119.706 119.070 0.046 0.000 3.034 118 H HA 0.178 4.734 4.556 0.000 0.000 0.324 118 H C 1.358 176.737 175.328 0.085 0.000 1.015 118 H CA 1.145 57.252 56.048 0.099 0.000 1.429 118 H CB 0.999 30.899 29.762 0.230 0.000 1.429 118 H HN 0.459 nan 8.280 nan 0.000 0.585 119 S N 3.042 118.570 115.700 -0.285 0.000 2.577 119 S HA 0.272 4.743 4.470 0.000 0.000 0.219 119 S C 1.162 175.803 174.600 0.068 0.000 0.962 119 S CA 0.073 58.236 58.200 -0.061 0.000 0.921 119 S CB 0.439 63.619 63.200 -0.033 0.000 0.789 119 S HN 1.091 nan 8.310 nan 0.000 0.497 120 G N 1.556 110.230 108.800 -0.210 0.000 2.499 120 G HA2 0.105 4.065 3.960 0.000 0.000 0.232 120 G HA3 0.105 4.065 3.960 0.000 0.000 0.232 120 G C -0.041 175.107 174.900 0.413 0.000 1.251 120 G CA -0.465 44.746 45.100 0.185 0.000 0.917 120 G HN 1.385 nan 8.290 nan 0.000 0.580 121 A N 0.430 123.491 122.820 0.402 0.000 2.457 121 A HA 0.569 4.889 4.320 0.000 0.000 0.298 121 A C 1.745 179.435 177.584 0.176 0.000 1.288 121 A CA 0.537 52.731 52.037 0.262 0.000 0.956 121 A CB -0.642 18.505 19.000 0.245 0.000 1.135 121 A HN 1.892 nan 8.150 nan 0.000 0.535 122 I N 1.496 122.199 120.570 0.221 0.000 3.010 122 I HA -0.167 4.003 4.170 0.000 0.000 0.271 122 I C 1.782 178.004 176.117 0.174 0.000 1.293 122 I CA 1.592 63.090 61.300 0.330 0.000 1.452 122 I CB -0.343 37.881 38.000 0.373 0.000 1.082 122 I HN 0.558 nan 8.210 nan 0.000 0.484 123 S N 0.440 116.197 115.700 0.095 0.000 2.474 123 S HA -0.242 4.228 4.470 0.000 0.000 0.235 123 S C 1.967 176.507 174.600 -0.099 0.000 0.997 123 S CA 0.688 58.928 58.200 0.065 0.000 0.949 123 S CB -1.014 62.269 63.200 0.139 0.000 0.766 123 S HN 0.735 nan 8.310 nan 0.000 0.517 124 Y N 2.192 122.207 120.300 -0.475 0.000 2.128 124 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 124 Y C 1.632 177.042 175.900 -0.817 0.000 1.154 124 Y CA 1.735 59.171 58.100 -1.107 0.000 1.149 124 Y CB -0.593 36.991 38.460 -1.460 0.000 0.976 124 Y HN 0.287 nan 8.280 nan 0.000 0.505 125 F N -0.467 119.420 119.950 -0.106 0.000 2.163 125 F HA -0.150 4.378 4.527 0.000 0.000 0.297 125 F C 2.505 178.133 175.800 -0.287 0.000 1.094 125 F CA 1.326 59.206 58.000 -0.200 0.000 1.290 125 F CB -1.211 37.713 39.000 -0.127 0.000 1.017 125 F HN 0.007 nan 8.300 nan 0.000 0.483 126 V N -1.386 118.496 119.914 -0.053 0.000 2.594 126 V HA -0.242 3.878 4.120 0.000 0.000 0.253 126 V C 1.894 177.876 176.094 -0.186 0.000 1.069 126 V CA 1.544 63.779 62.300 -0.110 0.000 1.082 126 V CB -1.076 30.705 31.823 -0.071 0.000 0.680 126 V HN 0.419 nan 8.190 nan 0.000 0.469 127 Q N 0.073 119.723 119.800 -0.249 0.000 2.167 127 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 127 Q C 2.442 178.266 176.000 -0.293 0.000 0.970 127 Q CA 1.977 57.626 55.803 -0.256 0.000 0.855 127 Q CB -0.221 28.348 28.738 -0.282 0.000 0.911 127 Q HN 0.759 nan 8.270 nan 0.000 0.438 128 Q N 0.216 119.794 119.800 -0.371 0.000 2.014 128 Q HA -0.222 4.118 4.340 0.000 0.000 0.207 128 Q C 2.167 178.041 176.000 -0.209 0.000 0.993 128 Q CA 1.667 57.295 55.803 -0.291 0.000 0.850 128 Q CB -0.296 28.301 28.738 -0.235 0.000 0.916 128 Q HN 0.397 nan 8.270 nan 0.000 0.417 129 A N 0.961 123.678 122.820 -0.171 0.000 1.908 129 A HA -0.212 4.108 4.320 0.000 0.000 0.218 129 A C 2.294 179.771 177.584 -0.178 0.000 1.181 129 A CA 1.872 53.838 52.037 -0.118 0.000 0.627 129 A CB -0.965 18.002 19.000 -0.055 0.000 0.818 129 A HN 0.455 nan 8.150 nan 0.000 0.445 130 A N -0.552 122.163 122.820 -0.176 0.000 1.902 130 A HA -0.178 4.142 4.320 0.000 0.000 0.217 130 A C 2.225 179.693 177.584 -0.193 0.000 1.181 130 A CA 1.551 53.489 52.037 -0.165 0.000 0.623 130 A CB -0.499 18.419 19.000 -0.138 0.000 0.818 130 A HN 0.532 nan 8.150 nan 0.000 0.443 131 R N -0.747 119.635 120.500 -0.197 0.000 2.159 131 R HA -0.089 4.251 4.340 0.000 0.000 0.237 131 R C 2.007 178.158 176.300 -0.248 0.000 1.131 131 R CA 1.012 56.999 56.100 -0.189 0.000 0.982 131 R CB -0.313 29.883 30.300 -0.173 0.000 0.868 131 R HN 0.515 nan 8.270 nan 0.000 0.453 132 A N -0.421 122.187 122.820 -0.353 0.000 2.251 132 A HA 0.205 4.525 4.320 0.000 0.000 0.209 132 A C 1.293 178.358 177.584 -0.865 0.000 1.187 132 A CA 0.782 52.488 52.037 -0.552 0.000 0.823 132 A CB 0.139 18.786 19.000 -0.589 0.000 0.846 132 A HN 0.427 nan 8.150 nan 0.000 0.486 133 G N -1.906 106.544 108.800 -0.583 0.000 2.141 133 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 133 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 133 G C -0.012 174.705 174.900 -0.306 0.000 0.984 133 G CA 0.189 45.034 45.100 -0.425 0.000 0.660 133 G HN 0.438 nan 8.290 nan 0.000 0.525 134 F N -0.449 119.425 119.950 -0.127 0.000 2.575 134 F HA 0.697 5.225 4.527 0.000 0.000 0.330 134 F C 0.995 176.676 175.800 -0.198 0.000 1.056 134 F CA -1.653 56.243 58.000 -0.173 0.000 0.964 134 F CB 1.378 40.288 39.000 -0.150 0.000 1.258 134 F HN -0.139 nan 8.300 nan 0.000 0.484 135 I N 1.294 121.859 120.570 -0.009 0.000 2.441 135 I HA 0.360 4.530 4.170 0.000 0.000 0.287 135 I C 0.356 176.385 176.117 -0.146 0.000 1.049 135 I CA -0.024 61.181 61.300 -0.158 0.000 1.381 135 I CB 0.822 38.756 38.000 -0.110 0.000 1.409 135 I HN 0.626 nan 8.210 nan 0.000 0.523 136 G N 7.167 115.810 108.800 -0.261 0.000 2.530 136 G HA2 0.741 4.701 3.960 0.000 0.000 0.316 136 G HA3 0.741 4.701 3.960 0.000 0.000 0.316 136 G C -0.942 173.875 174.900 -0.139 0.000 1.298 136 G CA -0.413 44.595 45.100 -0.155 0.000 0.948 136 G HN 0.467 nan 8.290 nan 0.000 0.486 137 I N 1.209 121.789 120.570 0.017 0.000 2.509 137 I HA 0.614 4.784 4.170 0.000 0.000 0.293 137 I C 0.085 176.287 176.117 0.141 0.000 1.020 137 I CA -0.568 60.815 61.300 0.138 0.000 1.088 137 I CB 2.345 40.465 38.000 0.200 0.000 1.267 137 I HN 0.530 nan 8.210 nan 0.000 0.430 141 Q N 1.299 121.109 119.800 0.016 0.000 2.317 141 Q HA 0.730 5.070 4.340 0.000 0.000 0.229 141 Q C -0.010 176.023 176.000 0.054 0.000 0.984 141 Q CA -0.081 55.747 55.803 0.042 0.000 0.911 141 Q CB 1.348 30.114 28.738 0.047 0.000 1.217 141 Q HN 0.855 nan 8.270 nan 0.000 0.501 142 S N -0.395 115.341 115.700 0.060 0.000 2.607 142 S HA 0.241 4.711 4.470 0.000 0.000 0.273 142 S C -1.650 172.959 174.600 0.014 0.000 1.148 142 S CA -0.933 57.303 58.200 0.060 0.000 0.833 142 S CB 1.028 64.276 63.200 0.080 0.000 1.130 142 S HN 0.558 nan 8.310 nan 0.000 0.470 143 D N 3.286 123.671 120.400 -0.025 0.000 2.629 143 D HA 0.171 4.812 4.640 0.000 0.000 0.228 143 D C -2.100 174.144 176.300 -0.093 0.000 1.127 143 D CA 0.077 54.028 54.000 -0.082 0.000 0.855 143 D CB -0.025 40.691 40.800 -0.140 0.000 1.180 143 D HN 0.243 nan 8.370 nan 0.000 0.484 147 V N 1.475 121.414 119.914 0.041 0.000 2.686 147 V HA 0.715 4.835 4.120 0.000 0.000 0.295 147 V C -1.983 174.085 176.094 -0.044 0.000 1.057 147 V CA -1.657 60.647 62.300 0.007 0.000 1.012 147 V CB 1.066 32.883 31.823 -0.009 0.000 1.006 147 V HN 0.759 nan 8.190 nan 0.000 0.477 148 P HA 0.182 nan 4.420 nan 0.000 0.274 148 P C -0.454 176.525 177.300 -0.536 0.000 1.246 148 P CA -0.443 62.324 63.100 -0.555 0.000 0.795 148 P CB 0.493 31.923 31.700 -0.450 0.000 1.006 149 F N 1.388 120.754 119.950 -0.974 0.000 2.612 149 F HA 0.258 4.785 4.527 0.000 0.000 0.389 149 F C 1.564 177.239 175.800 -0.208 0.000 1.055 149 F CA 1.876 59.651 58.000 -0.374 0.000 1.232 149 F CB -0.644 38.259 39.000 -0.162 0.000 1.044 149 F HN 0.723 nan 8.300 nan 0.000 0.560 150 G N 3.523 111.803 108.800 -0.868 0.000 2.162 150 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 150 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 150 G C 0.377 175.111 174.900 -0.277 0.000 0.976 150 G CA 0.094 44.847 45.100 -0.577 0.000 0.655 150 G HN 1.306 nan 8.290 nan 0.000 0.533 151 G N -1.872 106.788 108.800 -0.233 0.000 2.491 151 G HA2 0.773 4.733 3.960 0.000 0.000 0.327 151 G HA3 0.773 4.733 3.960 0.000 0.000 0.327 151 G C 0.511 175.365 174.900 -0.077 0.000 1.189 151 G CA 0.267 45.287 45.100 -0.133 0.000 0.956 151 G HN 1.367 nan 8.290 nan 0.000 0.491 152 A N -0.443 122.359 122.820 -0.030 0.000 2.585 152 A HA 0.510 4.830 4.320 0.000 0.000 0.266 152 A C 0.387 178.017 177.584 0.077 0.000 1.178 152 A CA -0.013 52.035 52.037 0.018 0.000 0.966 152 A CB 0.372 19.374 19.000 0.003 0.000 1.170 152 A HN 0.533 nan 8.150 nan 0.000 0.558 153 E N 0.172 120.411 120.200 0.064 0.000 2.317 153 E HA 0.487 4.838 4.350 0.000 0.000 0.270 153 E C -0.590 176.053 176.600 0.073 0.000 0.885 153 E CA -0.901 55.564 56.400 0.108 0.000 0.760 153 E CB 2.383 32.130 29.700 0.079 0.000 1.227 153 E HN 0.506 nan 8.360 nan 0.000 0.434 154 I N -0.537 120.063 120.570 0.050 0.000 2.882 154 I HA 0.203 4.373 4.170 0.000 0.000 0.286 154 I C -0.378 175.784 176.117 0.074 0.000 1.139 154 I CA 0.136 61.438 61.300 0.003 0.000 1.379 154 I CB 0.530 38.462 38.000 -0.114 0.000 1.410 154 I HN 0.733 nan 8.210 nan 0.000 0.594 155 Y N 3.109 123.342 120.300 -0.112 0.000 3.309 155 Y HA 0.338 4.889 4.550 0.000 0.000 0.164 155 Y C -0.141 175.640 175.900 -0.200 0.000 0.908 155 Y CA -0.258 57.714 58.100 -0.214 0.000 1.843 155 Y CB 0.045 38.309 38.460 -0.326 0.000 1.407 155 Y HN 0.533 nan 8.280 nan 0.000 0.308 156 Y N 0.668 121.090 120.300 0.202 0.000 2.289 156 Y HA 0.496 5.046 4.550 0.000 0.000 0.332 156 Y C 1.048 176.964 175.900 0.027 0.000 1.324 156 Y CA -0.156 58.000 58.100 0.094 0.000 1.478 156 Y CB 0.289 38.873 38.460 0.208 0.000 1.378 156 Y HN 0.212 nan 8.280 nan 0.000 0.558 157 G N -0.979 107.952 108.800 0.218 0.000 2.753 157 G HA2 0.311 4.271 3.960 0.000 0.000 0.285 157 G HA3 0.311 4.271 3.960 0.000 0.000 0.285 157 G C 0.407 175.374 174.900 0.110 0.000 1.344 157 G CA -0.315 44.842 45.100 0.095 0.000 1.050 157 G HN 0.633 nan 8.290 nan 0.000 0.532 158 T N -1.286 113.313 114.554 0.075 0.000 3.227 158 T HA -0.043 4.307 4.350 0.000 0.000 0.257 158 T C 0.597 175.341 174.700 0.073 0.000 1.162 158 T CA 0.004 62.153 62.100 0.081 0.000 1.051 158 T CB -0.623 68.293 68.868 0.081 0.000 0.953 158 T HN 0.389 nan 8.240 nan 0.000 0.535 159 N N 3.628 122.370 118.700 0.070 0.000 2.862 159 N HA -0.083 4.657 4.740 0.000 0.000 0.315 159 N C -2.420 173.111 175.510 0.034 0.000 1.129 159 N CA 0.489 53.567 53.050 0.048 0.000 0.806 159 N CB -0.084 38.414 38.487 0.019 0.000 1.009 159 N HN 0.477 nan 8.380 nan 0.000 0.601 160 P HA 0.303 nan 4.420 nan 0.000 0.278 160 P C -0.341 176.963 177.300 0.007 0.000 1.258 160 P CA -0.658 62.453 63.100 0.018 0.000 0.811 160 P CB 1.190 32.913 31.700 0.038 0.000 1.063 161 L N 0.838 122.042 121.223 -0.031 0.000 2.401 161 L HA 0.815 5.155 4.340 0.000 0.000 0.266 161 L C -1.446 175.376 176.870 -0.080 0.000 0.991 161 L CA -0.771 54.057 54.840 -0.020 0.000 0.818 161 L CB 1.821 43.870 42.059 -0.016 0.000 1.321 161 L HN 0.568 nan 8.230 nan 0.000 0.413 162 A N 3.669 126.495 122.820 0.009 0.000 2.475 162 A HA 0.833 5.154 4.320 0.000 0.000 0.301 162 A C -1.880 175.803 177.584 0.164 0.000 1.059 162 A CA -0.400 51.642 52.037 0.007 0.000 0.710 162 A CB 1.222 20.253 19.000 0.052 0.000 1.288 162 A HN 0.712 nan 8.150 nan 0.000 0.408 163 F N 1.133 121.106 119.950 0.039 0.000 2.581 163 F HA 0.741 5.268 4.527 0.000 0.000 0.311 163 F C -0.267 175.619 175.800 0.144 0.000 1.113 163 F CA 0.046 58.127 58.000 0.134 0.000 0.935 163 F CB 1.914 41.073 39.000 0.265 0.000 1.232 163 F HN 1.029 nan 8.300 nan 0.000 0.445 164 A N 3.700 126.165 122.820 -0.591 0.000 2.539 164 A HA 1.001 5.321 4.320 0.000 0.000 0.296 164 A C -1.847 175.368 177.584 -0.616 0.000 1.073 164 A CA -0.223 51.591 52.037 -0.371 0.000 0.700 164 A CB 1.529 20.431 19.000 -0.163 0.000 1.296 164 A HN 1.729 nan 8.150 nan 0.000 0.405 165 A N 1.684 124.349 122.820 -0.258 0.000 2.547 165 A HA 0.892 5.213 4.320 0.000 0.000 0.297 165 A C -3.271 174.356 177.584 0.073 0.000 1.056 165 A CA -1.454 50.550 52.037 -0.056 0.000 0.688 165 A CB 1.664 20.773 19.000 0.182 0.000 1.282 165 A HN 0.577 nan 8.150 nan 0.000 0.400 166 P HA 0.372 nan 4.420 nan 0.000 0.281 166 P C 0.330 177.706 177.300 0.127 0.000 1.252 166 P CA 0.440 63.601 63.100 0.102 0.000 0.778 166 P CB 1.555 33.289 31.700 0.058 0.000 0.895 167 G N 2.856 111.670 108.800 0.024 0.000 2.702 167 G HA2 0.290 4.250 3.960 0.000 0.000 0.254 167 G HA3 0.290 4.250 3.960 0.000 0.000 0.254 167 G C -0.503 174.390 174.900 -0.011 0.000 1.380 167 G CA -0.625 44.461 45.100 -0.024 0.000 1.042 167 G HN 0.463 nan 8.290 nan 0.000 0.557 168 E N -0.717 119.463 120.200 -0.033 0.000 2.349 168 E HA 0.434 4.784 4.350 0.000 0.000 0.262 168 E C 0.967 177.553 176.600 -0.024 0.000 1.088 168 E CA 0.402 56.787 56.400 -0.025 0.000 0.899 168 E CB 0.948 30.627 29.700 -0.034 0.000 1.044 168 E HN 0.923 nan 8.360 nan 0.000 0.420 169 G N 2.468 111.255 108.800 -0.021 0.000 2.574 169 G HA2 -0.346 3.614 3.960 0.000 0.000 0.282 169 G HA3 -0.346 3.614 3.960 0.000 0.000 0.282 169 G C 0.117 175.002 174.900 -0.025 0.000 1.257 169 G CA 0.490 45.577 45.100 -0.021 0.000 0.956 169 G HN 0.792 nan 8.290 nan 0.000 0.560 170 D N 0.805 121.192 120.400 -0.022 0.000 2.370 170 D HA 0.260 4.900 4.640 0.000 0.000 0.230 170 D C 0.666 176.955 176.300 -0.019 0.000 1.143 170 D CA 0.500 54.486 54.000 -0.025 0.000 0.834 170 D CB 0.073 40.861 40.800 -0.020 0.000 0.944 170 D HN 0.713 nan 8.370 nan 0.000 0.504 171 E N 0.322 120.510 120.200 -0.020 0.000 2.344 171 E HA 0.376 4.726 4.350 0.000 0.000 0.270 171 E C -0.540 176.046 176.600 -0.023 0.000 1.021 171 E CA -0.104 56.283 56.400 -0.020 0.000 0.887 171 E CB 0.599 30.276 29.700 -0.039 0.000 0.997 171 E HN 0.248 nan 8.360 nan 0.000 0.429 172 I N 4.472 125.037 120.570 -0.007 0.000 2.722 172 I HA 0.254 4.424 4.170 0.000 0.000 0.295 172 I C -1.016 175.121 176.117 0.035 0.000 1.161 172 I CA -0.800 60.501 61.300 0.000 0.000 1.032 172 I CB 1.800 39.798 38.000 -0.003 0.000 1.244 172 I HN 0.430 nan 8.210 nan 0.000 0.421 173 L N 5.277 126.522 121.223 0.037 0.000 2.280 173 L HA 0.556 4.896 4.340 0.000 0.000 0.287 173 L C -0.896 176.078 176.870 0.174 0.000 1.023 173 L CA 0.021 54.929 54.840 0.113 0.000 0.819 173 L CB 1.153 43.248 42.059 0.061 0.000 1.212 173 L HN 0.599 nan 8.230 nan 0.000 0.420 174 T N 4.985 119.673 114.554 0.223 0.000 2.791 174 T HA 0.357 4.707 4.350 0.000 0.000 0.288 174 T C -0.817 174.077 174.700 0.323 0.000 0.999 174 T CA -0.230 61.998 62.100 0.213 0.000 0.952 174 T CB 0.795 69.744 68.868 0.135 0.000 0.938 174 T HN 0.326 nan 8.240 nan 0.000 0.444 175 F N 3.316 123.395 119.950 0.215 0.000 2.450 175 F HA 0.775 5.302 4.527 0.000 0.000 0.332 175 F C -0.459 175.437 175.800 0.160 0.000 1.093 175 F CA -1.137 56.978 58.000 0.192 0.000 1.003 175 F CB 1.474 40.612 39.000 0.230 0.000 1.151 175 F HN 0.489 nan 8.300 nan 0.000 0.474 179 T N -1.153 113.422 114.554 0.035 0.000 3.169 179 T HA 0.333 4.683 4.350 0.000 0.000 0.250 179 T C 0.755 175.499 174.700 0.072 0.000 1.111 179 T CA 1.003 63.135 62.100 0.053 0.000 1.010 179 T CB -1.001 67.897 68.868 0.049 0.000 0.984 179 T HN 1.541 nan 8.240 nan 0.000 0.537 180 T N -1.471 113.118 114.554 0.059 0.000 2.945 180 T HA 0.555 4.905 4.350 0.000 0.000 0.286 180 T C 1.408 176.125 174.700 0.028 0.000 1.025 180 T CA -0.748 61.390 62.100 0.062 0.000 1.039 180 T CB 1.744 70.650 68.868 0.064 0.000 1.068 180 T HN -0.134 nan 8.240 nan 0.000 0.497 181 V N 0.372 120.309 119.914 0.038 0.000 2.282 181 V HA -0.072 4.048 4.120 0.000 0.000 0.249 181 V C 1.152 177.163 176.094 -0.139 0.000 1.057 181 V CA 1.843 64.150 62.300 0.011 0.000 1.032 181 V CB -0.885 30.995 31.823 0.095 0.000 0.645 181 V HN 0.941 nan 8.190 nan 0.000 0.447 182 Q N -2.399 117.256 119.800 -0.242 0.000 2.553 182 Q HA 0.724 5.064 4.340 0.000 0.000 0.293 182 Q C -0.793 175.062 176.000 -0.241 0.000 1.038 182 Q CA -0.006 55.520 55.803 -0.461 0.000 0.777 182 Q CB 1.994 30.009 28.738 -1.205 0.000 1.487 182 Q HN 0.334 nan 8.270 nan 0.000 0.426 183 A N 0.980 123.665 122.820 -0.226 0.000 2.279 183 A HA 0.278 4.598 4.320 0.000 0.000 0.303 183 A C 0.247 177.852 177.584 0.034 0.000 1.108 183 A CA -0.448 51.567 52.037 -0.038 0.000 0.830 183 A CB 0.122 19.119 19.000 -0.005 0.000 1.106 183 A HN 0.973 nan 8.150 nan 0.000 0.493 184 W N 1.925 123.184 121.300 -0.068 0.000 2.342 184 W HA -0.157 4.503 4.660 0.000 0.000 0.297 184 W C 1.631 178.120 176.519 -0.049 0.000 1.213 184 W CA 1.849 59.164 57.345 -0.050 0.000 1.251 184 W CB -0.228 29.209 29.460 -0.037 0.000 1.136 184 W HN 0.882 nan 8.180 nan 0.000 0.526 185 G N 1.331 110.163 108.800 0.053 0.000 2.505 185 G HA2 -0.340 3.621 3.960 0.000 0.000 0.220 185 G HA3 -0.340 3.621 3.960 0.000 0.000 0.220 185 G C 1.570 176.385 174.900 -0.142 0.000 1.145 185 G CA 1.168 46.235 45.100 -0.055 0.000 0.761 185 G HN 0.085 nan 8.290 nan 0.000 0.571 186 K N 0.183 120.498 120.400 -0.142 0.000 2.103 186 K HA -0.016 4.304 4.320 0.000 0.000 0.207 186 K C 2.646 179.203 176.600 -0.073 0.000 1.048 186 K CA 0.772 56.984 56.287 -0.125 0.000 0.930 186 K CB -0.769 31.539 32.500 -0.320 0.000 0.716 186 K HN 0.329 nan 8.250 nan 0.000 0.444 187 V N 1.502 121.282 119.914 -0.224 0.000 2.427 187 V HA -0.184 3.936 4.120 0.000 0.000 0.248 187 V C 2.356 178.179 176.094 -0.452 0.000 1.051 187 V CA 1.284 63.396 62.300 -0.313 0.000 1.048 187 V CB -0.372 31.066 31.823 -0.641 0.000 0.666 187 V HN 0.184 nan 8.190 nan 0.000 0.456 188 L N -0.274 120.630 121.223 -0.533 0.000 2.217 188 L HA -0.132 4.208 4.340 0.000 0.000 0.211 188 L C 2.284 179.001 176.870 -0.254 0.000 1.107 188 L CA 1.318 55.909 54.840 -0.415 0.000 0.783 188 L CB -0.513 41.339 42.059 -0.345 0.000 0.919 188 L HN 0.341 nan 8.230 nan 0.000 0.442 189 D N 0.259 120.551 120.400 -0.181 0.000 2.097 189 D HA -0.161 4.479 4.640 0.000 0.000 0.195 189 D C 2.199 178.440 176.300 -0.099 0.000 0.989 189 D CA 1.434 55.374 54.000 -0.100 0.000 0.827 189 D CB 0.136 40.910 40.800 -0.043 0.000 0.966 189 D HN 0.230 nan 8.370 nan 0.000 0.456 190 A N 0.148 122.906 122.820 -0.104 0.000 2.019 190 A HA -0.138 4.182 4.320 0.000 0.000 0.219 190 A C 2.217 179.667 177.584 -0.224 0.000 1.164 190 A CA 1.130 53.096 52.037 -0.117 0.000 0.644 190 A CB -0.351 18.591 19.000 -0.096 0.000 0.805 190 A HN 0.150 nan 8.150 nan 0.000 0.449 191 R N -0.755 119.520 120.500 -0.375 0.000 2.062 191 R HA -0.041 4.299 4.340 0.000 0.000 0.229 191 R C 2.580 178.749 176.300 -0.218 0.000 1.128 191 R CA 1.352 57.064 56.100 -0.647 0.000 0.960 191 R CB -0.382 29.445 30.300 -0.788 0.000 0.855 191 R HN 0.478 nan 8.270 nan 0.000 0.432 192 S N 0.931 116.548 115.700 -0.140 0.000 2.359 192 S HA -0.172 4.298 4.470 0.000 0.000 0.223 192 S C 1.476 176.075 174.600 -0.001 0.000 1.039 192 S CA 1.689 59.864 58.200 -0.041 0.000 1.042 192 S CB -0.124 63.044 63.200 -0.053 0.000 0.915 192 S HN 0.418 nan 8.310 nan 0.000 0.439 193 R N 1.629 122.117 120.500 -0.020 0.000 2.555 193 R HA 0.365 4.705 4.340 0.000 0.000 0.272 193 R C 0.221 176.534 176.300 0.020 0.000 1.089 193 R CA -0.111 55.991 56.100 0.003 0.000 1.126 193 R CB -0.824 29.473 30.300 -0.006 0.000 1.250 193 R HN 0.272 nan 8.270 nan 0.000 0.551 197 I N -2.449 117.936 120.570 -0.310 0.000 2.934 197 I HA 0.814 4.984 4.170 0.000 0.000 0.306 197 I C -3.238 172.516 176.117 -0.605 0.000 1.110 197 I CA -3.030 57.900 61.300 -0.618 0.000 1.019 197 I CB 1.906 39.496 38.000 -0.683 0.000 1.227 197 I HN 0.401 nan 8.210 nan 0.000 0.434 198 P HA 0.127 nan 4.420 nan 0.000 0.271 198 P C -0.510 176.550 177.300 -0.399 0.000 1.218 198 P CA -0.017 62.743 63.100 -0.566 0.000 0.780 198 P CB 0.443 31.788 31.700 -0.591 0.000 0.901 199 D N -0.324 119.969 120.400 -0.177 0.000 2.378 199 D HA -0.109 4.531 4.640 0.000 0.000 0.227 199 D C 0.947 177.261 176.300 0.023 0.000 1.012 199 D CA 0.885 54.847 54.000 -0.063 0.000 0.905 199 D CB -1.047 39.734 40.800 -0.032 0.000 0.895 199 D HN 0.378 nan 8.370 nan 0.000 0.532 200 T N -5.061 109.527 114.554 0.057 0.000 3.060 200 T HA 0.033 4.383 4.350 0.000 0.000 0.249 200 T C 1.197 176.097 174.700 0.334 0.000 1.079 200 T CA -0.374 61.834 62.100 0.180 0.000 1.013 200 T CB -0.428 68.555 68.868 0.191 0.000 0.975 200 T HN 0.034 nan 8.240 nan 0.000 0.518 201 W N 2.681 124.009 121.300 0.046 0.000 2.476 201 W HA 0.679 5.339 4.660 0.000 0.000 0.281 201 W C 1.172 177.734 176.519 0.072 0.000 1.230 201 W CA -0.445 56.933 57.345 0.054 0.000 1.287 201 W CB -0.624 28.853 29.460 0.029 0.000 1.108 201 W HN 0.527 nan 8.180 nan 0.000 0.567 202 A N -0.980 122.020 122.820 0.300 0.000 2.540 202 A HA 0.630 4.950 4.320 0.000 0.000 0.291 202 A C -1.199 176.483 177.584 0.162 0.000 1.083 202 A CA -0.258 51.915 52.037 0.227 0.000 0.650 202 A CB 0.663 19.819 19.000 0.261 0.000 1.292 202 A HN 0.155 nan 8.150 nan 0.000 0.435 203 V N -1.112 118.895 119.914 0.155 0.000 3.074 203 V HA 0.834 4.954 4.120 0.000 0.000 0.314 203 V C -0.319 175.870 176.094 0.157 0.000 1.117 203 V CA -0.317 62.058 62.300 0.126 0.000 1.014 203 V CB 1.610 33.490 31.823 0.096 0.000 1.057 203 V HN 1.191 nan 8.190 nan 0.000 0.438 204 D N 1.458 121.933 120.400 0.127 0.000 2.440 204 D HA 0.174 4.814 4.640 0.000 0.000 0.269 204 D C 1.097 177.485 176.300 0.147 0.000 1.249 204 D CA -0.013 54.068 54.000 0.136 0.000 1.055 204 D CB 0.470 41.318 40.800 0.080 0.000 1.104 204 D HN 0.799 nan 8.370 nan 0.000 0.561 205 K N -0.746 119.690 120.400 0.060 0.000 2.362 205 K HA -0.080 4.240 4.320 0.000 0.000 0.200 205 K C 0.616 177.195 176.600 -0.035 0.000 1.046 205 K CA 0.998 57.233 56.287 -0.086 0.000 0.952 205 K CB -0.522 31.822 32.500 -0.261 0.000 0.753 205 K HN 0.368 nan 8.250 nan 0.000 0.466 206 N N 0.248 118.948 118.700 -0.000 0.000 2.336 206 N HA 0.068 4.808 4.740 0.000 0.000 0.189 206 N C 0.199 175.714 175.510 0.008 0.000 1.113 206 N CA 0.195 53.243 53.050 -0.004 0.000 0.858 206 N CB 0.770 39.252 38.487 -0.008 0.000 0.970 206 N HN 0.472 nan 8.380 nan 0.000 0.471 207 G N 0.574 109.396 108.800 0.036 0.000 2.132 207 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 207 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 207 G C -0.147 174.759 174.900 0.009 0.000 0.989 207 G CA -0.260 44.855 45.100 0.025 0.000 0.676 207 G HN 0.132 nan 8.290 nan 0.000 0.522 208 V N 2.787 122.714 119.914 0.021 0.000 2.407 208 V HA 0.458 4.578 4.120 0.000 0.000 0.278 208 V C -1.165 174.950 176.094 0.035 0.000 1.037 208 V CA -1.631 60.678 62.300 0.016 0.000 0.900 208 V CB 1.481 33.311 31.823 0.012 0.000 0.983 208 V HN 0.216 nan 8.190 nan 0.000 0.459 209 P HA 0.038 nan 4.420 nan 0.000 0.266 209 P C -0.253 177.070 177.300 0.038 0.000 1.186 209 P CA 0.497 63.626 63.100 0.047 0.000 0.767 209 P CB 0.651 32.377 31.700 0.044 0.000 0.820 210 T N -0.462 114.117 114.554 0.041 0.000 2.903 210 T HA 0.366 4.716 4.350 0.000 0.000 0.299 210 T C 0.650 175.345 174.700 -0.009 0.000 1.093 210 T CA -0.223 61.891 62.100 0.024 0.000 1.002 210 T CB 1.352 70.248 68.868 0.046 0.000 1.127 210 T HN 0.395 nan 8.240 nan 0.000 0.488 211 T N 1.155 115.692 114.554 -0.028 0.000 3.022 211 T HA 0.204 4.554 4.350 0.000 0.000 0.250 211 T C 0.147 174.807 174.700 -0.066 0.000 1.060 211 T CA 0.141 62.196 62.100 -0.075 0.000 1.013 211 T CB -0.216 68.610 68.868 -0.071 0.000 0.982 211 T HN 0.567 nan 8.240 nan 0.000 0.508 212 D N 2.643 123.034 120.400 -0.015 0.000 2.380 212 D HA 0.251 4.891 4.640 0.000 0.000 0.230 212 D C -1.030 175.267 176.300 -0.004 0.000 1.154 212 D CA -2.503 51.508 54.000 0.018 0.000 0.859 212 D CB 1.797 42.640 40.800 0.072 0.000 1.045 212 D HN 0.106 nan 8.370 nan 0.000 0.495 213 P HA -0.185 nan 4.420 nan 0.000 0.217 213 P C 1.220 178.374 177.300 -0.244 0.000 1.148 213 P CA 1.004 63.974 63.100 -0.217 0.000 0.828 213 P CB -0.027 31.453 31.700 -0.366 0.000 0.783 214 F N 0.240 120.175 119.950 -0.025 0.000 2.604 214 F HA 0.105 4.632 4.527 0.000 0.000 0.298 214 F C 2.471 178.288 175.800 0.029 0.000 1.131 214 F CA 0.821 58.818 58.000 -0.005 0.000 1.457 214 F CB -0.602 38.395 39.000 -0.005 0.000 1.095 214 F HN -0.032 nan 8.300 nan 0.000 0.574 215 A N -0.451 122.473 122.820 0.174 0.000 2.308 215 A HA 0.270 4.590 4.320 0.000 0.000 0.217 215 A C 0.636 178.313 177.584 0.155 0.000 1.216 215 A CA -0.036 52.090 52.037 0.147 0.000 0.864 215 A CB -0.464 18.603 19.000 0.111 0.000 0.902 215 A HN -0.020 nan 8.150 nan 0.000 0.499 216 V N 0.940 120.939 119.914 0.142 0.000 2.529 216 V HA 0.017 4.137 4.120 0.000 0.000 0.292 216 V C 1.318 177.616 176.094 0.339 0.000 1.028 216 V CA 0.910 63.331 62.300 0.202 0.000 1.074 216 V CB 0.550 32.453 31.823 0.134 0.000 0.958 216 V HN 0.726 nan 8.190 nan 0.000 0.481 217 H N 3.639 122.838 119.070 0.215 0.000 2.681 217 H HA 0.637 5.193 4.556 0.000 0.000 0.268 217 H C 0.344 175.778 175.328 0.177 0.000 0.967 217 H CA 0.807 56.968 56.048 0.188 0.000 1.233 217 H CB 0.677 30.502 29.762 0.104 0.000 1.445 217 H HN 0.763 nan 8.280 nan 0.000 0.494 218 A N 0.119 123.005 122.820 0.110 0.000 2.608 218 A HA 0.477 4.797 4.320 0.000 0.000 0.292 218 A C -1.489 176.198 177.584 0.171 0.000 1.066 218 A CA -0.808 51.234 52.037 0.008 0.000 0.676 218 A CB 0.552 19.483 19.000 -0.115 0.000 1.277 218 A HN 0.171 nan 8.150 nan 0.000 0.413 219 L N 0.782 122.099 121.223 0.157 0.000 2.421 219 L HA 0.518 4.858 4.340 0.000 0.000 0.263 219 L C -0.282 176.670 176.870 0.136 0.000 1.122 219 L CA -0.527 54.425 54.840 0.186 0.000 0.804 219 L CB 0.749 42.915 42.059 0.179 0.000 1.150 219 L HN 0.615 nan 8.230 nan 0.000 0.457 220 L N 2.544 123.856 121.223 0.150 0.000 2.334 220 L HA 0.468 4.808 4.340 0.000 0.000 0.275 220 L C -2.114 174.842 176.870 0.143 0.000 1.036 220 L CA -1.801 53.124 54.840 0.141 0.000 0.807 220 L CB 1.835 43.988 42.059 0.158 0.000 1.231 220 L HN 0.345 nan 8.230 nan 0.000 0.438 221 P HA 0.123 nan 4.420 nan 0.000 0.279 221 P C -0.913 176.476 177.300 0.149 0.000 1.239 221 P CA -0.432 62.767 63.100 0.166 0.000 0.789 221 P CB 1.199 33.028 31.700 0.215 0.000 0.933 222 A N 3.495 126.386 122.820 0.118 0.000 2.511 222 A HA 0.374 4.694 4.320 0.000 0.000 0.242 222 A C 1.246 178.887 177.584 0.095 0.000 1.069 222 A CA 0.465 52.563 52.037 0.101 0.000 0.763 222 A CB -1.210 17.838 19.000 0.080 0.000 1.001 222 A HN 0.824 nan 8.150 nan 0.000 0.498 223 A N 1.924 124.796 122.820 0.087 0.000 2.783 223 A HA 0.155 4.475 4.320 0.000 0.000 0.292 223 A C 2.226 179.828 177.584 0.029 0.000 1.495 223 A CA 1.540 53.611 52.037 0.057 0.000 0.787 223 A CB -1.927 17.096 19.000 0.038 0.000 1.017 223 A HN 3.210 nan 8.150 nan 0.000 0.516 224 G N -1.295 107.554 108.800 0.081 0.000 2.690 224 G HA2 -0.374 3.586 3.960 0.000 0.000 0.334 224 G HA3 -0.374 3.586 3.960 0.000 0.000 0.334 224 G C -0.507 174.375 174.900 -0.031 0.000 1.250 224 G CA 1.122 46.263 45.100 0.068 0.000 0.994 224 G HN 0.858 nan 8.290 nan 0.000 0.549 225 P HA -0.070 nan 4.420 nan 0.000 0.217 225 P C 1.838 179.136 177.300 -0.002 0.000 1.148 225 P CA 2.251 65.217 63.100 -0.223 0.000 0.834 225 P CB -0.166 31.277 31.700 -0.428 0.000 0.783 226 K N -1.163 119.220 120.400 -0.027 0.000 2.025 226 K HA -0.030 4.290 4.320 0.000 0.000 0.207 226 K C 2.396 179.024 176.600 0.047 0.000 1.049 226 K CA 1.592 57.880 56.287 0.002 0.000 0.933 226 K CB -1.071 31.427 32.500 -0.004 0.000 0.714 226 K HN 0.153 nan 8.250 nan 0.000 0.438 227 G N 0.522 109.376 108.800 0.090 0.000 2.422 227 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 227 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 227 G C 1.381 176.385 174.900 0.173 0.000 1.140 227 G CA 0.548 45.715 45.100 0.113 0.000 0.775 227 G HN 0.247 nan 8.290 nan 0.000 0.545 228 Y N 2.137 122.475 120.300 0.063 0.000 2.114 228 Y HA -0.040 4.510 4.550 0.000 0.000 0.284 228 Y C 2.694 178.621 175.900 0.044 0.000 1.143 228 Y CA 1.410 59.575 58.100 0.108 0.000 1.135 228 Y CB -0.845 37.711 38.460 0.160 0.000 0.980 228 Y HN 0.093 nan 8.280 nan 0.000 0.499 229 G N 1.134 109.877 108.800 -0.096 0.000 2.442 229 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 229 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 229 G C 0.878 175.687 174.900 -0.152 0.000 1.141 229 G CA 0.573 45.542 45.100 -0.219 0.000 0.763 229 G HN 0.263 nan 8.290 nan 0.000 0.554 235 D N 1.448 121.792 120.400 -0.095 0.000 2.144 235 D HA -0.093 4.548 4.640 0.000 0.000 0.200 235 D C 2.045 178.365 176.300 0.032 0.000 0.978 235 D CA 1.452 55.459 54.000 0.011 0.000 0.833 235 D CB 0.433 41.289 40.800 0.093 0.000 0.961 235 D HN 0.110 nan 8.370 nan 0.000 0.470 236 V N 0.263 120.165 119.914 -0.020 0.000 2.307 236 V HA -0.162 3.958 4.120 0.000 0.000 0.245 236 V C 2.462 178.533 176.094 -0.039 0.000 1.045 236 V CA 1.174 63.452 62.300 -0.037 0.000 1.024 236 V CB -0.348 31.442 31.823 -0.055 0.000 0.651 236 V HN 0.338 nan 8.190 nan 0.000 0.449 237 L N 0.482 121.682 121.223 -0.039 0.000 2.141 237 L HA -0.092 4.248 4.340 0.000 0.000 0.209 237 L C 2.158 179.006 176.870 -0.038 0.000 1.094 237 L CA 1.801 56.619 54.840 -0.037 0.000 0.763 237 L CB -0.310 41.730 42.059 -0.033 0.000 0.908 237 L HN 0.555 nan 8.230 nan 0.000 0.437 238 S N -2.599 113.083 115.700 -0.031 0.000 2.559 238 S HA 0.269 4.739 4.470 0.000 0.000 0.226 238 S C 1.002 175.592 174.600 -0.016 0.000 1.000 238 S CA 0.058 58.233 58.200 -0.041 0.000 0.948 238 S CB 0.996 64.167 63.200 -0.050 0.000 0.870 238 S HN 0.311 nan 8.310 nan 0.000 0.497 239 G N 1.406 110.215 108.800 0.015 0.000 2.482 239 G HA2 0.227 4.187 3.960 0.000 0.000 0.184 239 G HA3 0.227 4.187 3.960 0.000 0.000 0.184 239 G C 0.935 175.870 174.900 0.059 0.000 1.331 239 G CA 0.499 45.638 45.100 0.065 0.000 0.668 239 G HN 0.232 nan 8.290 nan 0.000 0.631 240 V N 1.676 121.602 119.914 0.020 0.000 2.332 240 V HA -0.151 3.969 4.120 0.000 0.000 0.248 240 V C 2.748 178.809 176.094 -0.055 0.000 1.055 240 V CA 1.917 64.165 62.300 -0.087 0.000 1.038 240 V CB -0.570 31.107 31.823 -0.245 0.000 0.651 240 V HN 0.303 nan 8.190 nan 0.000 0.450 241 L N -0.346 120.851 121.223 -0.043 0.000 2.191 241 L HA -0.063 4.277 4.340 0.000 0.000 0.212 241 L C 1.810 178.666 176.870 -0.024 0.000 1.103 241 L CA 1.860 56.678 54.840 -0.036 0.000 0.769 241 L CB -0.355 41.681 42.059 -0.038 0.000 0.908 241 L HN 0.277 nan 8.230 nan 0.000 0.438 242 L N -0.572 120.641 121.223 -0.016 0.000 2.653 242 L HA 0.358 4.698 4.340 0.000 0.000 0.231 242 L C 1.366 178.247 176.870 0.018 0.000 1.153 242 L CA 0.341 55.172 54.840 -0.014 0.000 0.933 242 L CB -0.758 41.279 42.059 -0.036 0.000 1.175 242 L HN 0.427 nan 8.230 nan 0.000 0.473 243 G N 1.038 109.856 108.800 0.029 0.000 2.198 243 G HA2 -0.275 3.686 3.960 0.000 0.000 0.260 243 G HA3 -0.275 3.686 3.960 0.000 0.000 0.260 243 G C 0.083 175.035 174.900 0.087 0.000 1.025 243 G CA 0.281 45.414 45.100 0.056 0.000 0.769 243 G HN 0.284 nan 8.290 nan 0.000 0.507 244 L N -0.659 120.624 121.223 0.100 0.000 2.397 244 L HA 0.585 4.925 4.340 0.000 0.000 0.266 244 L C -1.617 175.354 176.870 0.168 0.000 1.040 244 L CA -2.673 52.227 54.840 0.102 0.000 0.800 244 L CB 0.658 42.755 42.059 0.063 0.000 1.324 244 L HN -0.148 nan 8.230 nan 0.000 0.469 245 P HA 0.081 nan 4.420 nan 0.000 0.268 245 P C -1.320 176.028 177.300 0.080 0.000 1.208 245 P CA 0.258 63.364 63.100 0.009 0.000 0.777 245 P CB 0.309 31.975 31.700 -0.057 0.000 0.875 246 F N -1.585 118.350 119.950 -0.024 0.000 2.662 246 F HA 0.750 5.277 4.527 0.000 0.000 0.312 246 F C 0.774 176.502 175.800 -0.119 0.000 1.113 246 F CA -0.367 57.625 58.000 -0.013 0.000 0.951 246 F CB 0.542 39.575 39.000 0.054 0.000 1.344 246 F HN 0.679 nan 8.300 nan 0.000 0.462 247 G N 1.761 110.573 108.800 0.020 0.000 2.634 247 G HA2 -0.427 3.533 3.960 0.000 0.000 0.309 247 G HA3 -0.427 3.533 3.960 0.000 0.000 0.309 247 G C 0.748 175.168 174.900 -0.801 0.000 1.265 247 G CA 0.960 45.688 45.100 -0.620 0.000 0.998 247 G HN 1.183 nan 8.290 nan 0.000 0.551 248 R N 1.078 120.830 120.500 -1.247 0.000 2.303 248 R HA 0.010 4.350 4.340 0.000 0.000 0.225 248 R C 2.547 178.618 176.300 -0.381 0.000 1.114 248 R CA 2.486 58.211 56.100 -0.625 0.000 1.007 248 R CB -0.434 29.620 30.300 -0.411 0.000 0.861 248 R HN 0.722 nan 8.270 nan 0.000 0.471 249 Q N -0.967 118.574 119.800 -0.431 0.000 2.432 249 Q HA 0.098 4.438 4.340 0.000 0.000 0.205 249 Q C -0.030 175.842 176.000 -0.213 0.000 0.945 249 Q CA 0.134 55.745 55.803 -0.320 0.000 0.924 249 Q CB 0.516 28.999 28.738 -0.425 0.000 1.016 249 Q HN 0.066 nan 8.270 nan 0.000 0.503 250 V N 2.581 122.381 119.914 -0.189 0.000 2.673 250 V HA -0.050 4.070 4.120 0.000 0.000 0.303 250 V C 0.713 176.753 176.094 -0.091 0.000 1.046 250 V CA -0.061 62.178 62.300 -0.102 0.000 1.126 250 V CB 1.005 32.792 31.823 -0.061 0.000 0.934 250 V HN 0.342 nan 8.190 nan 0.000 0.487 251 S N 4.398 120.061 115.700 -0.061 0.000 2.589 251 S HA 0.359 4.829 4.470 0.000 0.000 0.265 251 S C 0.127 174.692 174.600 -0.059 0.000 1.342 251 S CA -0.581 57.587 58.200 -0.053 0.000 1.005 251 S CB 0.925 64.106 63.200 -0.033 0.000 0.909 251 S HN 0.703 nan 8.310 nan 0.000 0.555 255 D N 1.213 121.662 120.400 0.082 0.000 2.097 255 D HA -0.075 4.565 4.640 0.000 0.000 0.195 255 D C 0.368 176.708 176.300 0.067 0.000 0.989 255 D CA 2.129 56.164 54.000 0.059 0.000 0.827 255 D CB 0.352 41.162 40.800 0.017 0.000 0.966 255 D HN 0.310 nan 8.370 nan 0.000 0.456 256 D N -1.064 119.370 120.400 0.056 0.000 2.300 256 D HA 0.045 4.685 4.640 0.000 0.000 0.218 256 D C 0.700 177.013 176.300 0.021 0.000 1.326 256 D CA -0.241 53.803 54.000 0.073 0.000 0.942 256 D CB 0.305 41.151 40.800 0.075 0.000 1.495 256 D HN -0.140 nan 8.370 nan 0.000 0.545 257 L N 2.493 123.692 121.223 -0.040 0.000 2.450 257 L HA -0.059 4.281 4.340 0.000 0.000 0.224 257 L C 1.442 178.115 176.870 -0.329 0.000 1.149 257 L CA 0.705 55.421 54.840 -0.207 0.000 0.816 257 L CB -0.316 41.572 42.059 -0.285 0.000 0.932 257 L HN 0.479 nan 8.230 nan 0.000 0.449 258 H N -0.496 118.559 119.070 -0.025 0.000 2.575 258 H HA 0.365 4.921 4.556 0.000 0.000 0.267 258 H C 0.771 176.086 175.328 -0.023 0.000 0.966 258 H CA 0.374 56.408 56.048 -0.022 0.000 1.165 258 H CB 0.567 30.323 29.762 -0.010 0.000 1.433 258 H HN 0.281 nan 8.280 nan 0.000 0.544 259 A N 0.859 123.714 122.820 0.058 0.000 2.340 259 A HA 0.583 4.903 4.320 0.000 0.000 0.331 259 A C 0.697 178.279 177.584 -0.004 0.000 1.140 259 A CA -0.214 51.841 52.037 0.030 0.000 0.801 259 A CB 0.905 19.925 19.000 0.034 0.000 1.234 259 A HN 0.239 nan 8.150 nan 0.000 0.469 260 G N 0.211 109.005 108.800 -0.009 0.000 2.554 260 G HA2 0.327 4.287 3.960 0.000 0.000 0.238 260 G HA3 0.327 4.287 3.960 0.000 0.000 0.238 260 G C 0.590 175.483 174.900 -0.012 0.000 1.259 260 G CA -0.453 44.635 45.100 -0.019 0.000 0.843 260 G HN 0.668 nan 8.290 nan 0.000 0.582 261 R N 0.895 121.390 120.500 -0.009 0.000 2.153 261 R HA -0.033 4.307 4.340 0.000 0.000 0.218 261 R C 0.873 177.170 176.300 -0.005 0.000 1.072 261 R CA 0.455 56.554 56.100 -0.001 0.000 0.990 261 R CB -0.465 29.847 30.300 0.021 0.000 0.889 261 R HN 0.750 nan 8.270 nan 0.000 0.452 262 N N 0.326 119.022 118.700 -0.007 0.000 2.741 262 N HA -0.193 4.547 4.740 0.000 0.000 0.251 262 N C -0.381 175.127 175.510 -0.003 0.000 1.112 262 N CA 0.663 53.710 53.050 -0.005 0.000 0.750 262 N CB -1.587 36.897 38.487 -0.004 0.000 1.119 262 N HN 0.236 nan 8.380 nan 0.000 0.561 263 L N 0.302 121.523 121.223 -0.004 0.000 2.467 263 L HA 0.329 4.670 4.340 0.000 0.000 0.270 263 L C 1.458 178.313 176.870 -0.024 0.000 1.205 263 L CA 0.349 55.185 54.840 -0.005 0.000 0.828 263 L CB 0.510 42.572 42.059 0.004 0.000 1.101 263 L HN 0.167 nan 8.230 nan 0.000 0.479 264 G N 1.244 110.027 108.800 -0.029 0.000 2.519 264 G HA2 0.584 4.545 3.960 0.000 0.000 0.307 264 G HA3 0.584 4.545 3.960 0.000 0.000 0.307 264 G C -1.643 173.203 174.900 -0.090 0.000 1.266 264 G CA -0.297 44.767 45.100 -0.059 0.000 0.970 264 G HN 0.542 nan 8.290 nan 0.000 0.481 265 Q N 0.050 119.755 119.800 -0.158 0.000 2.456 265 Q HA 0.682 5.023 4.340 0.000 0.000 0.284 265 Q C -1.990 173.837 176.000 -0.287 0.000 1.061 265 Q CA -0.870 54.799 55.803 -0.223 0.000 0.799 265 Q CB 2.691 31.237 28.738 -0.320 0.000 1.445 265 Q HN 0.483 nan 8.270 nan 0.000 0.411 266 L N 3.075 124.133 121.223 -0.275 0.000 2.438 266 L HA 0.547 4.887 4.340 0.000 0.000 0.270 266 L C -1.697 175.082 176.870 -0.152 0.000 0.972 266 L CA -0.421 54.288 54.840 -0.219 0.000 0.831 266 L CB 1.862 43.865 42.059 -0.094 0.000 1.273 266 L HN 0.934 nan 8.230 nan 0.000 0.405 267 H N 4.873 123.914 119.070 -0.047 0.000 2.492 267 H HA 0.598 5.154 4.556 0.000 0.000 0.345 267 H C -0.733 174.581 175.328 -0.023 0.000 1.136 267 H CA -0.727 55.303 56.048 -0.030 0.000 1.202 267 H CB 2.703 32.440 29.762 -0.042 0.000 1.524 267 H HN 0.435 nan 8.280 nan 0.000 0.506 268 I N 3.345 123.983 120.570 0.114 0.000 2.499 268 I HA 0.275 4.445 4.170 0.000 0.000 0.288 268 I C -1.000 175.125 176.117 0.014 0.000 1.048 268 I CA -0.807 60.520 61.300 0.044 0.000 1.062 268 I CB 2.029 40.054 38.000 0.042 0.000 1.238 268 I HN 0.263 nan 8.210 nan 0.000 0.426 269 V N 7.230 127.124 119.914 -0.034 0.000 2.588 269 V HA 0.533 4.653 4.120 0.000 0.000 0.304 269 V C -0.323 175.686 176.094 -0.141 0.000 1.042 269 V CA -0.489 61.769 62.300 -0.070 0.000 0.877 269 V CB 2.478 34.262 31.823 -0.065 0.000 0.996 269 V HN 0.469 nan 8.190 nan 0.000 0.425 270 I N 3.819 124.299 120.570 -0.149 0.000 2.436 270 I HA 0.414 4.584 4.170 0.000 0.000 0.289 270 I C -0.438 175.524 176.117 -0.259 0.000 1.010 270 I CA -0.553 60.627 61.300 -0.200 0.000 1.098 270 I CB 2.018 39.898 38.000 -0.201 0.000 1.266 270 I HN 0.540 nan 8.210 nan 0.000 0.434 271 N N 8.283 126.775 118.700 -0.347 0.000 2.414 271 N HA 0.290 5.030 4.740 0.000 0.000 0.256 271 N C -2.053 173.495 175.510 0.062 0.000 1.029 271 N CA -2.250 50.582 53.050 -0.364 0.000 0.948 271 N CB 1.760 39.860 38.487 -0.645 0.000 1.102 271 N HN 0.214 nan 8.380 nan 0.000 0.496 272 P HA -0.051 nan 4.420 nan 0.000 0.221 272 P C 0.697 178.107 177.300 0.184 0.000 1.145 272 P CA 0.856 63.927 63.100 -0.049 0.000 0.795 272 P CB 0.374 31.774 31.700 -0.499 0.000 0.775 273 N N -1.298 117.537 118.700 0.225 0.000 2.309 273 N HA -0.051 4.689 4.740 0.000 0.000 0.182 273 N C 0.954 176.500 175.510 0.061 0.000 1.018 273 N CA 0.935 54.074 53.050 0.148 0.000 0.876 273 N CB -0.489 38.063 38.487 0.108 0.000 0.972 273 N HN 0.195 nan 8.380 nan 0.000 0.434 274 F N -0.752 119.180 119.950 -0.030 0.000 2.802 274 F HA 0.119 4.646 4.527 0.000 0.000 0.300 274 F C 0.916 176.334 175.800 -0.637 0.000 1.168 274 F CA 0.292 58.123 58.000 -0.281 0.000 1.433 274 F CB -0.186 38.617 39.000 -0.329 0.000 1.115 274 F HN -0.061 nan 8.300 nan 0.000 0.582 275 F N -1.799 118.209 119.950 0.098 0.000 2.834 275 F HA 0.222 4.749 4.527 0.000 0.000 0.332 275 F C 0.846 176.681 175.800 0.059 0.000 1.056 275 F CA 0.287 58.330 58.000 0.071 0.000 1.178 275 F CB 0.062 39.108 39.000 0.076 0.000 1.037 275 F HN -0.134 nan 8.300 nan 0.000 0.580 276 S N -1.862 113.949 115.700 0.186 0.000 2.621 276 S HA 0.186 4.656 4.470 0.000 0.000 0.271 276 S C -0.677 173.996 174.600 0.121 0.000 1.131 276 S CA -0.800 57.485 58.200 0.142 0.000 0.962 276 S CB 0.431 63.751 63.200 0.200 0.000 1.199 276 S HN -0.032 nan 8.310 nan 0.000 0.474 277 S N 1.052 116.823 115.700 0.119 0.000 2.488 277 S HA 0.385 4.855 4.470 0.000 0.000 0.278 277 S C 1.439 176.125 174.600 0.142 0.000 1.259 277 S CA 0.151 58.408 58.200 0.096 0.000 1.061 277 S CB -0.015 63.228 63.200 0.071 0.000 0.910 277 S HN 1.468 nan 8.310 nan 0.000 0.491 278 S N 3.798 119.568 115.700 0.117 0.000 2.406 278 S HA -0.104 4.366 4.470 0.000 0.000 0.228 278 S C 1.566 176.257 174.600 0.152 0.000 1.020 278 S CA 0.937 59.224 58.200 0.145 0.000 0.965 278 S CB -0.520 62.737 63.200 0.096 0.000 0.798 278 S HN 0.828 nan 8.310 nan 0.000 0.488 279 E N 1.518 121.767 120.200 0.081 0.000 2.058 279 E HA -0.035 4.315 4.350 0.000 0.000 0.194 279 E C 1.901 178.497 176.600 -0.007 0.000 0.997 279 E CA 1.316 57.737 56.400 0.035 0.000 0.801 279 E CB -0.412 29.296 29.700 0.013 0.000 0.746 279 E HN 0.579 nan 8.360 nan 0.000 0.450 280 L N -0.428 120.784 121.223 -0.018 0.000 2.109 280 L HA -0.051 4.289 4.340 0.000 0.000 0.207 280 L C 2.181 178.893 176.870 -0.263 0.000 1.086 280 L CA 0.683 55.405 54.840 -0.197 0.000 0.760 280 L CB -0.362 41.634 42.059 -0.105 0.000 0.910 280 L HN 0.229 nan 8.230 nan 0.000 0.437 281 F N 1.157 121.057 119.950 -0.083 0.000 2.065 281 F HA -0.297 4.230 4.527 0.000 0.000 0.298 281 F C 2.679 178.463 175.800 -0.027 0.000 1.112 281 F CA 1.721 59.732 58.000 0.019 0.000 1.212 281 F CB -0.138 38.904 39.000 0.069 0.000 0.975 281 F HN -0.118 nan 8.300 nan 0.000 0.476 282 R N -0.195 120.407 120.500 0.169 0.000 2.120 282 R HA -0.204 4.137 4.340 0.000 0.000 0.234 282 R C 2.351 178.593 176.300 -0.097 0.000 1.123 282 R CA 1.561 57.699 56.100 0.063 0.000 0.975 282 R CB -0.629 29.736 30.300 0.110 0.000 0.866 282 R HN 0.516 nan 8.270 nan 0.000 0.446 283 Q N 0.200 119.895 119.800 -0.174 0.000 2.079 283 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 283 Q C 1.422 177.301 176.000 -0.202 0.000 0.974 283 Q CA 1.557 57.233 55.803 -0.212 0.000 0.840 283 Q CB 0.084 28.643 28.738 -0.299 0.000 0.898 283 Q HN 0.606 nan 8.270 nan 0.000 0.430 284 H N -0.633 118.355 119.070 -0.136 0.000 2.436 284 H HA -0.075 4.481 4.556 0.000 0.000 0.294 284 H C 1.909 177.099 175.328 -0.231 0.000 1.048 284 H CA 0.624 56.570 56.048 -0.170 0.000 1.353 284 H CB 0.347 30.002 29.762 -0.178 0.000 1.414 284 H HN 0.164 nan 8.280 nan 0.000 0.536 285 L N 0.264 121.346 121.223 -0.234 0.000 2.046 285 L HA -0.148 4.192 4.340 0.000 0.000 0.208 285 L C 2.238 179.002 176.870 -0.177 0.000 1.077 285 L CA 1.374 56.062 54.840 -0.254 0.000 0.747 285 L CB -0.395 41.479 42.059 -0.308 0.000 0.896 285 L HN 0.077 nan 8.230 nan 0.000 0.432 286 S N -1.246 114.369 115.700 -0.142 0.000 2.383 286 S HA -0.225 4.245 4.470 0.000 0.000 0.227 286 S C 1.862 176.398 174.600 -0.106 0.000 1.026 286 S CA 1.167 59.290 58.200 -0.128 0.000 0.981 286 S CB -0.184 62.963 63.200 -0.088 0.000 0.818 286 S HN 0.525 nan 8.310 nan 0.000 0.472 287 Q N 0.700 120.460 119.800 -0.067 0.000 2.096 287 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 287 Q C 0.603 176.571 176.000 -0.054 0.000 0.982 287 Q CA 1.037 56.820 55.803 -0.034 0.000 0.850 287 Q CB -0.288 28.463 28.738 0.022 0.000 0.901 287 Q HN 0.409 nan 8.270 nan 0.000 0.422 291 E N 1.247 121.453 120.200 0.010 0.000 2.077 291 E HA -0.111 4.239 4.350 0.000 0.000 0.193 291 E C 1.779 178.397 176.600 0.030 0.000 0.989 291 E CA 1.618 58.026 56.400 0.013 0.000 0.800 291 E CB 0.062 29.758 29.700 -0.007 0.000 0.746 291 E HN 0.292 nan 8.360 nan 0.000 0.452 292 L N 0.786 122.039 121.223 0.051 0.000 2.141 292 L HA -0.171 4.169 4.340 0.000 0.000 0.209 292 L C 1.955 178.886 176.870 0.102 0.000 1.094 292 L CA 1.054 55.938 54.840 0.073 0.000 0.763 292 L CB -0.309 41.818 42.059 0.113 0.000 0.908 292 L HN 0.145 nan 8.230 nan 0.000 0.437 293 N N -0.320 118.466 118.700 0.145 0.000 2.188 293 N HA -0.139 4.601 4.740 0.000 0.000 0.184 293 N C 1.777 177.338 175.510 0.085 0.000 1.018 293 N CA 0.902 54.042 53.050 0.150 0.000 0.858 293 N CB -0.108 38.489 38.487 0.184 0.000 0.989 293 N HN 0.305 nan 8.380 nan 0.000 0.426 294 A N 0.743 123.600 122.820 0.062 0.000 2.209 294 A HA 0.059 4.379 4.320 0.000 0.000 0.212 294 A C 0.840 178.436 177.584 0.020 0.000 1.158 294 A CA 0.210 52.269 52.037 0.036 0.000 0.742 294 A CB -0.366 18.650 19.000 0.027 0.000 0.790 294 A HN 0.180 nan 8.150 nan 0.000 0.472 295 I N 1.179 121.759 120.570 0.016 0.000 2.692 295 I HA -0.014 4.156 4.170 0.000 0.000 0.284 295 I C 0.333 176.442 176.117 -0.014 0.000 1.159 295 I CA -0.037 61.260 61.300 -0.006 0.000 1.423 295 I CB 0.816 38.805 38.000 -0.017 0.000 1.380 295 I HN -0.005 nan 8.210 nan 0.000 0.580 296 T N 8.036 122.578 114.554 -0.019 0.000 2.829 296 T HA 0.110 4.461 4.350 0.000 0.000 0.293 296 T C -1.892 172.787 174.700 -0.036 0.000 0.970 296 T CA -0.692 61.397 62.100 -0.019 0.000 1.168 296 T CB -0.075 68.784 68.868 -0.016 0.000 0.911 296 T HN 0.447 nan 8.240 nan 0.000 0.535 297 P HA 0.385 nan 4.420 nan 0.000 0.274 297 P C -0.655 176.631 177.300 -0.023 0.000 1.231 297 P CA -0.616 62.460 63.100 -0.039 0.000 0.790 297 P CB 0.688 32.394 31.700 0.010 0.000 0.951 298 A N 3.282 126.069 122.820 -0.056 0.000 2.287 298 A HA 0.505 4.825 4.320 0.000 0.000 0.273 298 A C -2.179 175.485 177.584 0.133 0.000 1.091 298 A CA -1.619 50.416 52.037 -0.003 0.000 0.817 298 A CB -1.216 17.731 19.000 -0.088 0.000 1.069 298 A HN 0.396 nan 8.150 nan 0.000 0.492 299 P HA 0.305 nan 4.420 nan 0.000 0.262 299 P C 0.869 178.271 177.300 0.170 0.000 1.199 299 P CA 1.805 64.970 63.100 0.109 0.000 0.763 299 P CB 0.633 32.373 31.700 0.066 0.000 0.790 300 G N 2.137 111.001 108.800 0.107 0.000 2.352 300 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 300 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 300 G C -0.288 174.499 174.900 -0.188 0.000 1.004 300 G CA -0.600 44.482 45.100 -0.030 0.000 0.648 300 G HN 0.372 nan 8.290 nan 0.000 0.491 301 F N 1.367 121.283 119.950 -0.057 0.000 2.436 301 F HA 0.573 5.100 4.527 0.000 0.000 0.340 301 F C 1.046 176.788 175.800 -0.097 0.000 1.113 301 F CA -0.832 57.113 58.000 -0.092 0.000 1.022 301 F CB 1.608 40.543 39.000 -0.109 0.000 1.128 301 F HN -0.026 nan 8.300 nan 0.000 0.466 302 N N 0.487 119.198 118.700 0.018 0.000 2.354 302 N HA -0.052 4.688 4.740 0.000 0.000 0.179 302 N C 0.091 175.587 175.510 -0.024 0.000 1.021 302 N CA 0.696 53.737 53.050 -0.015 0.000 0.887 302 N CB 0.300 38.761 38.487 -0.044 0.000 0.974 302 N HN 0.610 nan 8.380 nan 0.000 0.437 303 Q N -0.751 119.005 119.800 -0.072 0.000 2.738 303 Q HA 0.331 4.671 4.340 0.000 0.000 0.301 303 Q C -1.981 173.921 176.000 -0.162 0.000 0.901 303 Q CA -0.601 55.142 55.803 -0.099 0.000 0.756 303 Q CB 1.562 30.236 28.738 -0.107 0.000 1.463 303 Q HN -0.175 nan 8.270 nan 0.000 0.432 304 V N 2.391 122.249 119.914 -0.093 0.000 2.347 304 V HA 0.391 4.511 4.120 0.000 0.000 0.280 304 V C -0.931 175.194 176.094 0.053 0.000 1.021 304 V CA -0.273 61.981 62.300 -0.077 0.000 0.847 304 V CB 0.785 32.583 31.823 -0.042 0.000 0.990 304 V HN 0.593 nan 8.190 nan 0.000 0.444 305 Y N 4.380 124.667 120.300 -0.021 0.000 2.310 305 Y HA 0.414 4.964 4.550 0.000 0.000 0.326 305 Y C 0.374 176.235 175.900 -0.065 0.000 1.151 305 Y CA -1.141 56.902 58.100 -0.095 0.000 1.195 305 Y CB 1.306 39.695 38.460 -0.119 0.000 1.210 305 Y HN 0.726 nan 8.280 nan 0.000 0.483 306 Y N 1.203 121.601 120.300 0.164 0.000 2.301 306 Y HA 0.449 5.000 4.550 0.000 0.000 0.328 306 Y C -2.710 173.232 175.900 0.070 0.000 1.242 306 Y CA -4.208 53.934 58.100 0.070 0.000 1.323 306 Y CB -0.671 37.810 38.460 0.036 0.000 1.266 306 Y HN 0.367 nan 8.280 nan 0.000 0.527 307 P HA 0.031 nan 4.420 nan 0.000 0.259 307 P C 0.868 178.305 177.300 0.229 0.000 1.163 307 P CA 2.503 65.709 63.100 0.176 0.000 0.760 307 P CB 0.299 32.040 31.700 0.068 0.000 0.762 308 G N 2.669 111.556 108.800 0.145 0.000 2.234 308 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 308 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 308 G C 1.206 176.041 174.900 -0.108 0.000 0.987 308 G CA 0.509 45.659 45.100 0.084 0.000 0.625 308 G HN 0.562 nan 8.290 nan 0.000 0.532 309 Q N 0.765 120.342 119.800 -0.371 0.000 2.096 309 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 309 Q C 2.395 178.028 176.000 -0.611 0.000 0.982 309 Q CA 2.298 57.660 55.803 -0.736 0.000 0.850 309 Q CB -0.291 27.619 28.738 -1.380 0.000 0.901 309 Q HN 0.751 nan 8.270 nan 0.000 0.422 310 D N -0.485 119.617 120.400 -0.498 0.000 2.178 310 D HA -0.238 4.402 4.640 0.000 0.000 0.201 310 D C 1.519 177.701 176.300 -0.196 0.000 0.980 310 D CA 1.326 55.130 54.000 -0.328 0.000 0.842 310 D CB -0.271 40.515 40.800 -0.024 0.000 0.948 310 D HN 0.472 nan 8.370 nan 0.000 0.472 311 Q N 0.070 119.773 119.800 -0.162 0.000 2.137 311 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 311 Q C 1.662 177.571 176.000 -0.151 0.000 0.960 311 Q CA 1.112 56.829 55.803 -0.143 0.000 0.847 311 Q CB 0.129 28.793 28.738 -0.123 0.000 0.915 311 Q HN 0.325 nan 8.270 nan 0.000 0.448 312 D N 0.975 121.287 120.400 -0.146 0.000 2.117 312 D HA -0.130 4.510 4.640 0.000 0.000 0.197 312 D C 1.871 178.099 176.300 -0.119 0.000 0.987 312 D CA 0.954 54.889 54.000 -0.108 0.000 0.829 312 D CB -0.157 40.602 40.800 -0.068 0.000 0.961 312 D HN 0.233 nan 8.370 nan 0.000 0.460 313 I N 0.902 121.368 120.570 -0.173 0.000 2.179 313 I HA -0.267 3.903 4.170 0.000 0.000 0.242 313 I C 2.319 178.379 176.117 -0.094 0.000 1.088 313 I CA 1.214 62.429 61.300 -0.141 0.000 1.357 313 I CB -0.112 37.772 38.000 -0.193 0.000 1.051 313 I HN -0.073 nan 8.210 nan 0.000 0.409 314 K N 0.159 120.498 120.400 -0.101 0.000 2.063 314 K HA -0.263 4.058 4.320 0.000 0.000 0.208 314 K C 2.188 178.743 176.600 -0.075 0.000 1.048 314 K CA 1.446 57.687 56.287 -0.077 0.000 0.928 314 K CB -0.214 32.232 32.500 -0.091 0.000 0.713 314 K HN 0.349 nan 8.250 nan 0.000 0.442 315 Q N 0.796 120.537 119.800 -0.098 0.000 2.084 315 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 315 Q C 2.106 178.079 176.000 -0.044 0.000 0.978 315 Q CA 1.435 57.187 55.803 -0.086 0.000 0.844 315 Q CB 0.121 28.795 28.738 -0.107 0.000 0.898 315 Q HN 0.223 nan 8.270 nan 0.000 0.426 316 R N 0.107 120.582 120.500 -0.041 0.000 2.073 316 R HA -0.133 4.207 4.340 0.000 0.000 0.234 316 R C 2.392 178.683 176.300 -0.015 0.000 1.134 316 R CA 1.509 57.595 56.100 -0.023 0.000 0.952 316 R CB -0.137 30.148 30.300 -0.025 0.000 0.850 316 R HN 0.119 nan 8.270 nan 0.000 0.433 317 K N 0.231 120.619 120.400 -0.020 0.000 2.057 317 K HA -0.101 4.219 4.320 0.000 0.000 0.207 317 K C 1.980 178.578 176.600 -0.003 0.000 1.049 317 K CA 1.356 57.637 56.287 -0.009 0.000 0.931 317 K CB -0.071 32.423 32.500 -0.010 0.000 0.714 317 K HN 0.159 nan 8.250 nan 0.000 0.440 318 A N 0.774 123.591 122.820 -0.006 0.000 2.019 318 A HA -0.081 4.239 4.320 0.000 0.000 0.219 318 A C 2.155 179.746 177.584 0.012 0.000 1.164 318 A CA 1.682 53.722 52.037 0.006 0.000 0.644 318 A CB -0.492 18.510 19.000 0.002 0.000 0.805 318 A HN 0.442 nan 8.150 nan 0.000 0.449 319 A N -0.345 122.479 122.820 0.007 0.000 2.014 319 A HA 0.123 4.443 4.320 0.000 0.000 0.218 319 A C 2.189 179.780 177.584 0.012 0.000 1.163 319 A CA 1.806 53.851 52.037 0.013 0.000 0.652 319 A CB -0.662 18.345 19.000 0.011 0.000 0.808 319 A HN 1.178 nan 8.150 nan 0.000 0.449 320 V N -3.399 116.520 119.914 0.008 0.000 3.085 320 V HA 0.148 4.269 4.120 0.000 0.000 0.245 320 V C 1.498 177.597 176.094 0.009 0.000 1.114 320 V CA 1.532 63.836 62.300 0.008 0.000 1.108 320 V CB -0.266 31.560 31.823 0.005 0.000 0.798 320 V HN 0.446 nan 8.190 nan 0.000 0.471 321 E N 0.953 121.159 120.200 0.009 0.000 2.400 321 E HA 0.473 4.823 4.350 0.000 0.000 0.195 321 E C 1.090 177.696 176.600 0.011 0.000 1.012 321 E CA 0.615 57.019 56.400 0.008 0.000 0.875 321 E CB 0.581 30.285 29.700 0.007 0.000 0.859 321 E HN 0.893 nan 8.360 nan 0.000 0.498 322 G N 0.944 109.755 108.800 0.017 0.000 2.566 322 G HA2 -0.174 3.787 3.960 0.000 0.000 0.599 322 G HA3 -0.174 3.787 3.960 0.000 0.000 0.599 322 G C -0.821 174.098 174.900 0.032 0.000 1.292 322 G CA -0.854 44.260 45.100 0.024 0.000 0.922 322 G HN 0.059 nan 8.290 nan 0.000 0.514 323 I N 1.453 122.049 120.570 0.044 0.000 2.377 323 I HA 0.315 4.485 4.170 0.000 0.000 0.293 323 I C 0.731 176.881 176.117 0.054 0.000 0.987 323 I CA -0.798 60.541 61.300 0.065 0.000 1.185 323 I CB 1.629 39.679 38.000 0.085 0.000 1.341 323 I HN 0.649 nan 8.210 nan 0.000 0.455 324 E N 6.919 127.156 120.200 0.063 0.000 2.354 324 E HA 0.471 4.821 4.350 0.000 0.000 0.269 324 E C -0.776 175.818 176.600 -0.011 0.000 1.036 324 E CA -0.346 56.059 56.400 0.009 0.000 0.876 324 E CB 2.422 32.112 29.700 -0.016 0.000 1.009 324 E HN 0.504 nan 8.360 nan 0.000 0.416 325 I N 2.046 122.600 120.570 -0.026 0.000 2.686 325 I HA 0.205 4.375 4.170 0.000 0.000 0.295 325 I C -0.617 175.491 176.117 -0.014 0.000 1.114 325 I CA -1.325 59.975 61.300 0.000 0.000 1.038 325 I CB 2.103 40.147 38.000 0.072 0.000 1.238 325 I HN 0.542 nan 8.210 nan 0.000 0.420 326 V N 4.298 124.209 119.914 -0.006 0.000 2.649 326 V HA 0.248 4.369 4.120 0.000 0.000 0.292 326 V C 0.793 176.924 176.094 0.062 0.000 1.055 326 V CA 0.279 62.579 62.300 -0.000 0.000 1.023 326 V CB 1.302 33.114 31.823 -0.017 0.000 0.992 326 V HN 0.960 nan 8.190 nan 0.000 0.480 327 D N 2.268 122.700 120.400 0.054 0.000 2.192 327 D HA -0.307 4.333 4.640 0.000 0.000 0.189 327 D C 1.401 177.797 176.300 0.160 0.000 1.007 327 D CA 2.329 56.392 54.000 0.105 0.000 0.859 327 D CB -0.513 40.328 40.800 0.067 0.000 0.936 327 D HN 0.731 nan 8.370 nan 0.000 0.447 328 D N -0.115 120.348 120.400 0.106 0.000 2.144 328 D HA -0.087 4.553 4.640 0.000 0.000 0.199 328 D C 2.337 178.719 176.300 0.136 0.000 0.984 328 D CA 0.843 54.904 54.000 0.101 0.000 0.834 328 D CB -0.062 40.773 40.800 0.058 0.000 0.955 328 D HN 0.365 nan 8.370 nan 0.000 0.465 329 I N 0.115 120.770 120.570 0.141 0.000 2.286 329 I HA -0.270 3.900 4.170 0.000 0.000 0.245 329 I C 2.441 178.696 176.117 0.229 0.000 1.104 329 I CA 0.668 62.078 61.300 0.183 0.000 1.397 329 I CB -0.334 37.751 38.000 0.141 0.000 1.072 329 I HN -0.013 nan 8.210 nan 0.000 0.417 330 Y N 2.083 122.435 120.300 0.088 0.000 2.128 330 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 330 Y C 2.712 178.645 175.900 0.055 0.000 1.154 330 Y CA 1.698 59.836 58.100 0.063 0.000 1.149 330 Y CB -0.327 38.156 38.460 0.039 0.000 0.976 330 Y HN 0.140 nan 8.280 nan 0.000 0.505 331 Q N -0.599 119.186 119.800 -0.025 0.000 2.061 331 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 331 Q C 2.216 178.155 176.000 -0.102 0.000 0.984 331 Q CA 2.219 57.959 55.803 -0.105 0.000 0.846 331 Q CB -1.379 27.383 28.738 0.040 0.000 0.902 331 Q HN 0.770 nan 8.270 nan 0.000 0.421 332 Y N 1.131 121.388 120.300 -0.070 0.000 2.128 332 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 332 Y C 2.067 177.924 175.900 -0.072 0.000 1.154 332 Y CA 1.432 59.504 58.100 -0.047 0.000 1.149 332 Y CB -0.499 37.960 38.460 -0.002 0.000 0.976 332 Y HN 0.025 nan 8.280 nan 0.000 0.505 333 L N 0.500 121.503 121.223 -0.368 0.000 2.083 333 L HA -0.195 4.145 4.340 0.000 0.000 0.209 333 L C 2.455 179.094 176.870 -0.385 0.000 1.083 333 L CA 1.918 56.510 54.840 -0.413 0.000 0.752 333 L CB -0.712 41.269 42.059 -0.130 0.000 0.899 333 L HN 0.500 nan 8.230 nan 0.000 0.433 334 I N -3.118 117.210 120.570 -0.405 0.000 3.578 334 I HA 0.060 4.231 4.170 0.000 0.000 0.295 334 I C 1.517 177.481 176.117 -0.254 0.000 1.280 334 I CA -0.166 60.934 61.300 -0.333 0.000 1.347 334 I CB -0.188 37.558 38.000 -0.423 0.000 1.051 334 I HN 0.144 nan 8.210 nan 0.000 0.460 335 S N 0.799 116.340 115.700 -0.266 0.000 2.655 335 S HA 0.171 4.642 4.470 0.000 0.000 0.265 335 S C 0.439 174.931 174.600 -0.180 0.000 1.240 335 S CA -0.187 57.904 58.200 -0.181 0.000 0.986 335 S CB 1.350 64.471 63.200 -0.132 0.000 0.985 335 S HN 0.210 nan 8.310 nan 0.000 0.562 336 D N 0.641 120.970 120.400 -0.118 0.000 2.333 336 D HA 0.304 4.944 4.640 0.000 0.000 0.208 336 D C 0.782 177.026 176.300 -0.094 0.000 0.984 336 D CA 0.741 54.681 54.000 -0.099 0.000 0.873 336 D CB -0.332 40.428 40.800 -0.067 0.000 0.935 336 D HN 0.793 nan 8.370 nan 0.000 0.521 337 A N 0.899 123.670 122.820 -0.082 0.000 2.511 337 A HA 0.047 4.367 4.320 0.000 0.000 0.242 337 A C 1.184 178.761 177.584 -0.013 0.000 1.069 337 A CA -0.180 51.828 52.037 -0.048 0.000 0.763 337 A CB 0.283 19.293 19.000 0.018 0.000 1.001 337 A HN 0.083 nan 8.150 nan 0.000 0.498 338 L N 1.020 122.222 121.223 -0.035 0.000 2.109 338 L HA 0.052 4.392 4.340 0.000 0.000 0.207 338 L C 0.531 177.611 176.870 0.350 0.000 1.086 338 L CA 2.034 56.928 54.840 0.089 0.000 0.760 338 L CB -1.500 40.582 42.059 0.038 0.000 0.910 338 L HN 0.882 nan 8.230 nan 0.000 0.437 339 Y N -3.630 116.797 120.300 0.211 0.000 2.641 339 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 339 Y C -0.478 175.489 175.900 0.112 0.000 1.174 339 Y CA -1.824 56.377 58.100 0.168 0.000 1.057 339 Y CB 0.209 38.701 38.460 0.054 0.000 1.322 339 Y HN -0.182 nan 8.280 nan 0.000 0.457 340 N N 0.586 119.428 118.700 0.236 0.000 2.498 340 N HA 0.372 5.112 4.740 0.000 0.000 0.287 340 N C 0.238 175.860 175.510 0.187 0.000 1.097 340 N CA 0.415 53.547 53.050 0.137 0.000 0.973 340 N CB 1.866 40.407 38.487 0.090 0.000 1.153 340 N HN 0.946 nan 8.380 nan 0.000 0.472 341 T N -3.897 110.728 114.554 0.118 0.000 2.969 341 T HA 0.065 4.415 4.350 0.000 0.000 0.258 341 T C 0.887 175.649 174.700 0.104 0.000 0.962 341 T CA -0.360 61.825 62.100 0.142 0.000 0.903 341 T CB -0.164 68.782 68.868 0.129 0.000 1.177 341 T HN 0.437 nan 8.240 nan 0.000 0.511 342 S N 1.158 116.907 115.700 0.082 0.000 2.580 342 S HA 0.345 4.815 4.470 0.000 0.000 0.266 342 S C 0.130 174.793 174.600 0.105 0.000 1.354 342 S CA -0.785 57.474 58.200 0.098 0.000 1.008 342 S CB 0.165 63.414 63.200 0.082 0.000 0.898 342 S HN 0.322 nan 8.310 nan 0.000 0.555 343 Y N 0.000 120.317 120.300 0.028 0.000 2.660 343 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 343 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 343 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 343 Y HN 0.000 nan 8.280 nan 0.000 0.758