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 3ntj_1_D DATA FIRST_RESID 8 DATA SEQUENCE KSSQDYMNNE LTYGAHNYDP IPVVLKRGKG VFVYDIEDRR YYDFLSAYSS DATA SEQUENCE VNQGHCHPDI LNAMINQAKK LTICSRAFFS DSLGVCERYL TNLFGYDKVL DATA SEQUENCE MMNTGAEASE TAYKLCRKWG YEVKKIPENS AKIIVCNNNF XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXVPNFLKV PYDDLEALEK ELQDPNVCAF IVEPVQGEAG DATA SEQUENCE VIVPSDSYFP GVASLCKKYN VLFVADEVQT GLGRTGKLLC THHYGVKPDV DATA SEQUENCE ILLGKALSGG HYPISAILAN DDVMLVLKPG EHGSTYGGNP LAAAICVEAL DATA SEQUENCE KVLINEKLCE NADKLGAPFL QNLKEQLKDS KVVREVRGKG LLCAIEFKND DATA SEQUENCE LVNVWDICLK FKENGLITRS VHDKTVRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFDDNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.656 176.600 0.093 0.000 0.988 8 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 8 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 9 S N 0.198 115.948 115.700 0.083 0.000 2.669 9 S HA 0.270 4.818 4.470 0.131 0.000 0.270 9 S C 1.342 176.079 174.600 0.228 0.000 1.225 9 S CA -0.292 57.991 58.200 0.138 0.000 0.991 9 S CB 1.698 64.947 63.200 0.081 0.000 0.987 9 S HN 0.416 nan 8.310 nan 0.000 0.552 10 S N 0.496 116.310 115.700 0.191 0.000 2.389 10 S HA -0.230 4.318 4.470 0.131 0.000 0.231 10 S C 1.965 176.664 174.600 0.166 0.000 1.052 10 S CA 2.042 60.348 58.200 0.177 0.000 1.053 10 S CB -0.694 62.566 63.200 0.100 0.000 0.886 10 S HN 0.810 nan 8.310 nan 0.000 0.456 11 Q N 1.110 120.979 119.800 0.114 0.000 2.124 11 Q HA -0.122 4.296 4.340 0.131 0.000 0.202 11 Q C 1.332 177.377 176.000 0.075 0.000 0.977 11 Q CA 1.814 57.666 55.803 0.082 0.000 0.850 11 Q CB -0.383 28.388 28.738 0.055 0.000 0.901 11 Q HN 0.457 nan 8.270 nan 0.000 0.429 12 D N -1.213 119.222 120.400 0.059 0.000 2.117 12 D HA -0.157 4.562 4.640 0.131 0.000 0.198 12 D C 1.533 177.822 176.300 -0.018 0.000 0.982 12 D CA 1.196 55.186 54.000 -0.016 0.000 0.828 12 D CB -0.435 40.301 40.800 -0.106 0.000 0.967 12 D HN 0.338 nan 8.370 nan 0.000 0.464 13 Y N 0.474 120.799 120.300 0.042 0.000 2.145 13 Y HA -0.104 4.525 4.550 0.131 0.000 0.286 13 Y C 2.594 178.524 175.900 0.051 0.000 1.145 13 Y CA 0.996 59.124 58.100 0.047 0.000 1.148 13 Y CB -0.341 38.140 38.460 0.036 0.000 0.981 13 Y HN -0.084 nan 8.280 nan 0.000 0.507 14 M N -0.326 119.395 119.600 0.202 0.000 2.108 14 M HA -0.267 4.291 4.480 0.131 0.000 0.261 14 M C 1.704 178.054 176.300 0.084 0.000 1.066 14 M CA 1.533 56.907 55.300 0.124 0.000 1.107 14 M CB -0.335 32.322 32.600 0.094 0.000 1.356 14 M HN 0.278 nan 8.290 nan 0.000 0.406 15 N N 0.407 119.145 118.700 0.064 0.000 2.188 15 N HA -0.137 4.681 4.740 0.131 0.000 0.184 15 N C 1.354 176.889 175.510 0.041 0.000 1.018 15 N CA 1.145 54.213 53.050 0.030 0.000 0.858 15 N CB -0.694 37.801 38.487 0.014 0.000 0.989 15 N HN 0.342 nan 8.380 nan 0.000 0.426 16 N N 1.472 120.221 118.700 0.081 0.000 2.058 16 N HA -0.130 4.688 4.740 0.131 0.000 0.191 16 N C 1.430 177.064 175.510 0.207 0.000 1.037 16 N CA 1.222 54.368 53.050 0.159 0.000 0.848 16 N CB -0.047 38.523 38.487 0.139 0.000 1.021 16 N HN 0.264 nan 8.380 nan 0.000 0.422 17 E N -0.022 120.283 120.200 0.175 0.000 2.070 17 E HA -0.184 4.245 4.350 0.131 0.000 0.197 17 E C 2.036 178.723 176.600 0.145 0.000 1.004 17 E CA 1.108 57.611 56.400 0.171 0.000 0.805 17 E CB -0.241 29.547 29.700 0.146 0.000 0.744 17 E HN 0.439 nan 8.360 nan 0.000 0.451 18 L N 0.377 121.651 121.223 0.084 0.000 2.127 18 L HA -0.175 4.243 4.340 0.131 0.000 0.211 18 L C 2.852 179.792 176.870 0.115 0.000 1.089 18 L CA 1.639 56.514 54.840 0.058 0.000 0.757 18 L CB -0.662 41.356 42.059 -0.069 0.000 0.899 18 L HN 0.268 nan 8.230 nan 0.000 0.434 19 T N -3.208 111.317 114.554 -0.049 0.000 3.051 19 T HA -0.070 4.359 4.350 0.131 0.000 0.255 19 T C 1.401 175.846 174.700 -0.425 0.000 1.085 19 T CA 0.552 62.489 62.100 -0.272 0.000 1.109 19 T CB -0.026 68.556 68.868 -0.476 0.000 0.921 19 T HN 0.261 nan 8.240 nan 0.000 0.488 20 Y N 0.973 121.320 120.300 0.077 0.000 2.444 20 Y HA 0.554 5.182 4.550 0.130 0.000 0.252 20 Y C 1.530 177.463 175.900 0.055 0.000 1.091 20 Y CA -0.777 57.355 58.100 0.053 0.000 1.276 20 Y CB 0.320 38.805 38.460 0.042 0.000 1.170 20 Y HN 0.350 nan 8.280 nan 0.000 0.517 21 G N 0.058 108.977 108.800 0.200 0.000 2.432 21 G HA2 0.591 4.630 3.960 0.131 0.000 0.331 21 G HA3 0.591 4.630 3.960 0.131 0.000 0.331 21 G C -0.625 174.352 174.900 0.128 0.000 1.170 21 G CA -0.468 44.726 45.100 0.156 0.000 0.943 21 G HN 0.234 nan 8.290 nan 0.000 0.483 22 A N 0.693 123.556 122.820 0.071 0.000 2.520 22 A HA 0.287 4.686 4.320 0.131 0.000 0.235 22 A C 0.228 177.899 177.584 0.145 0.000 1.065 22 A CA -0.111 51.925 52.037 -0.002 0.000 0.764 22 A CB -0.035 18.962 19.000 -0.005 0.000 1.002 22 A HN 0.710 nan 8.150 nan 0.000 0.502 23 H N 2.615 121.697 119.070 0.021 0.000 2.794 23 H HA 0.059 4.693 4.556 0.130 0.000 0.256 23 H C 0.856 176.175 175.328 -0.014 0.000 1.637 23 H CA 0.165 56.225 56.048 0.021 0.000 1.222 23 H CB -0.459 29.303 29.762 0.002 0.000 1.545 23 H HN 0.786 nan 8.280 nan 0.000 0.518 24 N N -0.213 118.526 118.700 0.064 0.000 2.280 24 N HA -0.067 4.751 4.740 0.131 0.000 0.192 24 N C -0.466 174.817 175.510 -0.379 0.000 1.109 24 N CA 0.042 52.993 53.050 -0.164 0.000 0.855 24 N CB 0.470 38.801 38.487 -0.258 0.000 0.974 24 N HN 0.181 nan 8.380 nan 0.000 0.482 25 Y N -0.108 120.234 120.300 0.069 0.000 2.602 25 Y HA 0.436 5.063 4.550 0.129 0.000 0.342 25 Y C -0.715 175.223 175.900 0.063 0.000 1.029 25 Y CA -1.286 56.853 58.100 0.066 0.000 1.080 25 Y CB 1.698 40.203 38.460 0.074 0.000 1.284 25 Y HN -0.157 nan 8.280 nan 0.000 0.485 26 D N 1.829 122.381 120.400 0.252 0.000 2.400 26 D HA 0.390 5.109 4.640 0.131 0.000 0.272 26 D C -2.853 173.601 176.300 0.258 0.000 1.220 26 D CA -1.696 52.399 54.000 0.159 0.000 0.897 26 D CB 0.624 41.449 40.800 0.042 0.000 1.134 26 D HN 0.126 nan 8.370 nan 0.000 0.507 27 P HA 0.308 nan 4.420 nan 0.000 0.277 27 P C 0.053 177.554 177.300 0.336 0.000 1.240 27 P CA -0.753 62.493 63.100 0.243 0.000 0.798 27 P CB 0.836 32.616 31.700 0.133 0.000 0.979 28 I N 3.566 124.249 120.570 0.188 0.000 2.710 28 I HA -0.010 4.239 4.170 0.131 0.000 0.286 28 I C -1.473 174.663 176.117 0.032 0.000 1.181 28 I CA -1.743 59.558 61.300 0.002 0.000 1.430 28 I CB -0.201 37.673 38.000 -0.210 0.000 1.367 28 I HN 0.258 nan 8.210 nan 0.000 0.577 29 P HA 0.086 nan 4.420 nan 0.000 0.231 29 P C -0.349 176.945 177.300 -0.009 0.000 1.756 29 P CA 0.254 63.388 63.100 0.056 0.000 0.990 29 P CB 0.215 31.973 31.700 0.096 0.000 1.973 30 V N 1.652 121.528 119.914 -0.064 0.000 2.735 30 V HA 0.439 4.637 4.120 0.131 0.000 0.310 30 V C -0.921 175.114 176.094 -0.098 0.000 1.061 30 V CA -0.939 61.293 62.300 -0.114 0.000 0.913 30 V CB 2.909 34.558 31.823 -0.289 0.000 1.005 30 V HN -0.111 nan 8.190 nan 0.000 0.428 31 V N 7.789 127.658 119.914 -0.076 0.000 2.326 31 V HA 0.465 4.663 4.120 0.131 0.000 0.281 31 V C -0.107 175.915 176.094 -0.121 0.000 1.015 31 V CA -0.438 61.807 62.300 -0.092 0.000 0.823 31 V CB 1.167 32.944 31.823 -0.077 0.000 1.009 31 V HN 0.736 nan 8.190 nan 0.000 0.436 32 L N 5.157 126.302 121.223 -0.129 0.000 2.334 32 L HA 0.546 4.964 4.340 0.131 0.000 0.277 32 L C 1.052 177.851 176.870 -0.118 0.000 1.075 32 L CA -0.390 54.386 54.840 -0.107 0.000 0.804 32 L CB 1.276 43.262 42.059 -0.123 0.000 1.174 32 L HN 0.757 nan 8.230 nan 0.000 0.438 33 K N 1.408 121.763 120.400 -0.075 0.000 2.450 33 K HA 0.312 4.710 4.320 0.131 0.000 0.206 33 K C 0.415 176.991 176.600 -0.040 0.000 1.148 33 K CA -0.426 55.811 56.287 -0.084 0.000 1.014 33 K CB 1.109 33.551 32.500 -0.095 0.000 0.966 33 K HN 0.536 nan 8.250 nan 0.000 0.566 34 R N 0.144 120.648 120.500 0.006 0.000 2.594 34 R HA 0.416 4.835 4.340 0.131 0.000 0.265 34 R C -1.701 174.651 176.300 0.086 0.000 1.070 34 R CA -0.640 55.484 56.100 0.041 0.000 0.909 34 R CB 2.185 32.501 30.300 0.027 0.000 1.243 34 R HN 0.224 nan 8.270 nan 0.000 0.455 35 G N 2.201 111.013 108.800 0.021 0.000 2.591 35 G HA2 0.580 4.619 3.960 0.131 0.000 0.306 35 G HA3 0.580 4.619 3.960 0.131 0.000 0.306 35 G C -1.667 173.325 174.900 0.154 0.000 1.334 35 G CA -0.405 44.659 45.100 -0.059 0.000 0.981 35 G HN 0.342 nan 8.290 nan 0.000 0.491 36 K N 0.817 121.365 120.400 0.247 0.000 2.652 36 K HA 0.607 5.005 4.320 0.131 0.000 0.249 36 K C 0.731 177.470 176.600 0.231 0.000 0.986 36 K CA 0.693 57.129 56.287 0.247 0.000 0.867 36 K CB 1.248 33.901 32.500 0.254 0.000 1.201 36 K HN 1.454 nan 8.250 nan 0.000 0.450 37 G N 1.360 110.273 108.800 0.187 0.000 2.620 37 G HA2 -0.364 3.675 3.960 0.131 0.000 0.315 37 G HA3 -0.364 3.675 3.960 0.131 0.000 0.315 37 G C 0.684 175.628 174.900 0.072 0.000 1.179 37 G CA 0.387 45.549 45.100 0.104 0.000 0.971 37 G HN 0.669 nan 8.290 nan 0.000 0.544 38 V N 1.177 121.041 119.914 -0.082 0.000 3.608 38 V HA 0.525 4.723 4.120 0.131 0.000 0.269 38 V C 0.229 176.115 176.094 -0.346 0.000 1.245 38 V CA 0.607 62.770 62.300 -0.228 0.000 1.138 38 V CB -0.417 31.193 31.823 -0.355 0.000 0.841 38 V HN 0.353 nan 8.190 nan 0.000 0.451 39 F N -0.021 119.928 119.950 -0.002 0.000 2.458 39 F HA 0.648 5.255 4.527 0.132 0.000 0.330 39 F C 0.109 175.705 175.800 -0.341 0.000 1.082 39 F CA -1.098 56.754 58.000 -0.247 0.000 0.995 39 F CB 1.631 40.368 39.000 -0.437 0.000 1.170 39 F HN -0.124 nan 8.300 nan 0.000 0.478 40 V N -0.062 119.709 119.914 -0.238 0.000 2.960 40 V HA 0.674 4.872 4.120 0.131 0.000 0.315 40 V C -1.641 174.193 176.094 -0.433 0.000 1.087 40 V CA -1.243 60.877 62.300 -0.300 0.000 0.982 40 V CB 1.896 33.584 31.823 -0.226 0.000 1.039 40 V HN 0.623 nan 8.190 nan 0.000 0.437 41 Y N 0.956 121.272 120.300 0.027 0.000 2.406 41 Y HA 0.616 5.244 4.550 0.131 0.000 0.340 41 Y C -0.036 175.890 175.900 0.043 0.000 0.975 41 Y CA -0.885 57.245 58.100 0.050 0.000 1.056 41 Y CB 1.602 40.047 38.460 -0.024 0.000 1.210 41 Y HN 0.957 nan 8.280 nan 0.000 0.448 42 D N 0.965 121.514 120.400 0.248 0.000 2.478 42 D HA 0.105 4.823 4.640 0.131 0.000 0.269 42 D C 1.030 177.371 176.300 0.068 0.000 1.232 42 D CA -0.340 53.741 54.000 0.135 0.000 1.059 42 D CB 0.797 41.717 40.800 0.200 0.000 1.104 42 D HN 0.338 nan 8.370 nan 0.000 0.566 43 I N -0.489 120.089 120.570 0.013 0.000 2.335 43 I HA -0.193 4.055 4.170 0.131 0.000 0.251 43 I C 1.329 177.470 176.117 0.039 0.000 1.129 43 I CA 1.347 62.644 61.300 -0.006 0.000 1.402 43 I CB -1.256 36.746 38.000 0.002 0.000 1.069 43 I HN 0.475 nan 8.210 nan 0.000 0.424 44 E N 0.453 120.687 120.200 0.057 0.000 2.394 44 E HA 0.022 4.451 4.350 0.131 0.000 0.191 44 E C -0.078 176.542 176.600 0.034 0.000 1.044 44 E CA -0.023 56.404 56.400 0.047 0.000 0.939 44 E CB -0.126 29.604 29.700 0.049 0.000 1.089 44 E HN 0.214 nan 8.360 nan 0.000 0.456 45 D N 0.503 120.930 120.400 0.046 0.000 3.012 45 D HA -0.218 4.501 4.640 0.131 0.000 0.222 45 D C -0.317 176.008 176.300 0.043 0.000 1.167 45 D CA 0.694 54.720 54.000 0.043 0.000 0.854 45 D CB -0.626 40.171 40.800 -0.005 0.000 1.107 45 D HN 0.347 nan 8.370 nan 0.000 0.421 46 R N 0.607 121.121 120.500 0.024 0.000 2.490 46 R HA 0.402 4.820 4.340 0.131 0.000 0.280 46 R C 0.812 176.996 176.300 -0.194 0.000 1.077 46 R CA -0.195 55.825 56.100 -0.133 0.000 1.065 46 R CB 1.319 31.491 30.300 -0.213 0.000 1.003 46 R HN 0.072 nan 8.270 nan 0.000 0.470 47 R N 2.483 122.735 120.500 -0.413 0.000 2.460 47 R HA 0.295 4.713 4.340 0.131 0.000 0.303 47 R C -1.347 174.563 176.300 -0.651 0.000 0.968 47 R CA -0.451 55.339 56.100 -0.516 0.000 0.889 47 R CB 0.810 30.784 30.300 -0.543 0.000 1.123 47 R HN 0.491 nan 8.270 nan 0.000 0.455 48 Y N 2.098 122.238 120.300 -0.266 0.000 2.536 48 Y HA 0.302 4.931 4.550 0.131 0.000 0.347 48 Y C -0.747 175.162 175.900 0.014 0.000 1.000 48 Y CA -0.973 57.068 58.100 -0.098 0.000 1.051 48 Y CB 1.141 39.566 38.460 -0.058 0.000 1.259 48 Y HN 0.435 nan 8.280 nan 0.000 0.468 49 Y N 1.434 121.921 120.300 0.312 0.000 2.496 49 Y HA 0.056 4.684 4.550 0.131 0.000 0.334 49 Y C 0.463 176.478 175.900 0.193 0.000 1.080 49 Y CA -0.073 58.149 58.100 0.204 0.000 1.355 49 Y CB 0.413 38.980 38.460 0.178 0.000 1.193 49 Y HN 0.500 nan 8.280 nan 0.000 0.523 50 D N 3.603 124.162 120.400 0.264 0.000 2.336 50 D HA 0.031 4.749 4.640 0.131 0.000 0.249 50 D C -0.580 175.838 176.300 0.197 0.000 1.213 50 D CA 0.135 54.243 54.000 0.180 0.000 0.870 50 D CB 0.193 41.087 40.800 0.156 0.000 1.076 50 D HN 0.392 nan 8.370 nan 0.000 0.483 51 F N 3.517 123.415 119.950 -0.087 0.000 2.668 51 F HA 0.209 4.815 4.527 0.132 0.000 0.301 51 F C 1.132 176.839 175.800 -0.155 0.000 1.106 51 F CA -0.284 57.634 58.000 -0.136 0.000 1.289 51 F CB 0.462 39.356 39.000 -0.177 0.000 1.006 51 F HN 0.344 nan 8.300 nan 0.000 0.535 52 L N -0.995 120.173 121.223 -0.092 0.000 2.685 52 L HA 0.263 4.681 4.340 0.131 0.000 0.235 52 L C 1.232 177.964 176.870 -0.229 0.000 1.070 52 L CA 0.716 55.430 54.840 -0.211 0.000 0.888 52 L CB -0.093 41.764 42.059 -0.337 0.000 1.203 52 L HN -0.040 nan 8.230 nan 0.000 0.499 53 S N 1.128 116.721 115.700 -0.179 0.000 3.549 53 S HA -0.224 4.324 4.470 0.131 0.000 0.366 53 S C 0.903 175.394 174.600 -0.181 0.000 1.012 53 S CA 0.843 58.928 58.200 -0.191 0.000 1.141 53 S CB -2.278 60.799 63.200 -0.205 0.000 0.910 53 S HN 1.264 nan 8.310 nan 0.000 0.471 54 A N -0.681 122.026 122.820 -0.188 0.000 2.560 54 A HA -0.204 4.194 4.320 0.131 0.000 0.299 54 A C 0.552 178.107 177.584 -0.048 0.000 1.484 54 A CA 1.276 53.220 52.037 -0.156 0.000 0.749 54 A CB -2.208 16.760 19.000 -0.053 0.000 1.072 54 A HN 1.834 nan 8.150 nan 0.000 0.426 55 Y N -2.279 117.992 120.300 -0.048 0.000 3.168 55 Y HA -0.150 4.480 4.550 0.133 0.000 0.207 55 Y C 1.314 177.179 175.900 -0.059 0.000 1.280 55 Y CA 1.536 59.608 58.100 -0.047 0.000 1.235 55 Y CB -2.240 36.200 38.460 -0.033 0.000 1.370 55 Y HN 1.532 nan 8.280 nan 0.000 0.537 56 S N -3.005 112.696 115.700 0.000 0.000 2.765 56 S HA -0.274 4.274 4.470 0.131 0.000 0.266 56 S C 1.524 176.101 174.600 -0.038 0.000 1.302 56 S CA 0.983 59.165 58.200 -0.030 0.000 1.274 56 S CB -1.317 61.882 63.200 -0.002 0.000 1.559 56 S HN 0.672 nan 8.310 nan 0.000 0.658 57 S N 0.214 115.892 115.700 -0.036 0.000 2.453 57 S HA 0.036 4.584 4.470 0.131 0.000 0.231 57 S C 1.151 175.701 174.600 -0.083 0.000 1.005 57 S CA 1.176 59.352 58.200 -0.039 0.000 0.949 57 S CB 0.225 63.413 63.200 -0.020 0.000 0.774 57 S HN 0.970 nan 8.310 nan 0.000 0.510 58 V N 0.101 119.921 119.914 -0.158 0.000 2.737 58 V HA 0.453 4.651 4.120 0.131 0.000 0.320 58 V C 0.531 176.516 176.094 -0.182 0.000 1.174 58 V CA -0.646 61.523 62.300 -0.218 0.000 1.355 58 V CB -0.292 31.234 31.823 -0.495 0.000 1.558 58 V HN 0.038 nan 8.190 nan 0.000 0.618 59 N N 1.893 120.521 118.700 -0.119 0.000 2.137 59 N HA -0.201 4.617 4.740 0.131 0.000 0.190 59 N C 1.588 177.047 175.510 -0.085 0.000 1.017 59 N CA 1.955 54.943 53.050 -0.104 0.000 0.859 59 N CB -0.228 38.213 38.487 -0.075 0.000 1.002 59 N HN 0.692 nan 8.380 nan 0.000 0.428 60 Q N -0.314 119.449 119.800 -0.061 0.000 2.436 60 Q HA 0.264 4.683 4.340 0.131 0.000 0.209 60 Q C 0.589 176.623 176.000 0.057 0.000 0.965 60 Q CA 0.579 56.370 55.803 -0.019 0.000 0.910 60 Q CB -0.013 28.679 28.738 -0.077 0.000 0.980 60 Q HN 0.382 nan 8.270 nan 0.000 0.491 61 G N -0.178 108.609 108.800 -0.022 0.000 2.712 61 G HA2 -0.201 3.838 3.960 0.131 0.000 0.686 61 G HA3 -0.201 3.838 3.960 0.131 0.000 0.686 61 G C -1.350 173.556 174.900 0.011 0.000 1.181 61 G CA -0.953 44.139 45.100 -0.015 0.000 0.762 61 G HN 0.342 nan 8.290 nan 0.000 0.641 62 H N -0.483 118.611 119.070 0.041 0.000 3.094 62 H HA 0.264 4.899 4.556 0.132 0.000 0.320 62 H C 1.632 177.014 175.328 0.089 0.000 1.000 62 H CA 1.392 57.465 56.048 0.042 0.000 1.413 62 H CB 0.295 30.075 29.762 0.029 0.000 1.405 62 H HN 1.310 nan 8.280 nan 0.000 0.586 63 C N 2.764 122.187 119.300 0.204 0.000 4.268 63 C HA -0.208 4.331 4.460 0.131 0.000 0.299 63 C C 0.703 175.855 174.990 0.270 0.000 1.429 63 C CA 0.217 59.365 59.018 0.217 0.000 2.018 63 C CB -2.827 25.003 27.740 0.151 0.000 1.277 63 C HN 0.839 nan 8.230 nan 0.000 0.767 64 H N 1.531 120.736 119.070 0.224 0.000 3.107 64 H HA 0.083 4.719 4.556 0.132 0.000 0.301 64 H C -0.998 174.380 175.328 0.084 0.000 0.981 64 H CA -0.301 55.824 56.048 0.127 0.000 1.443 64 H CB 1.010 30.823 29.762 0.085 0.000 1.479 64 H HN 0.244 nan 8.280 nan 0.000 0.564 65 P HA -0.130 nan 4.420 nan 0.000 0.216 65 P C 1.089 178.465 177.300 0.125 0.000 1.153 65 P CA 1.009 64.142 63.100 0.056 0.000 0.848 65 P CB 0.492 32.162 31.700 -0.051 0.000 0.787 66 D N -0.526 120.046 120.400 0.286 0.000 2.104 66 D HA -0.127 4.592 4.640 0.131 0.000 0.194 66 D C 2.044 178.353 176.300 0.016 0.000 0.994 66 D CA 1.044 55.138 54.000 0.157 0.000 0.830 66 D CB -0.694 40.227 40.800 0.202 0.000 0.959 66 D HN 0.195 nan 8.370 nan 0.000 0.452 67 I N 0.429 120.981 120.570 -0.029 0.000 2.142 67 I HA -0.236 4.012 4.170 0.131 0.000 0.240 67 I C 2.441 178.354 176.117 -0.339 0.000 1.078 67 I CA 0.501 61.645 61.300 -0.260 0.000 1.343 67 I CB -0.310 37.440 38.000 -0.416 0.000 1.046 67 I HN 0.010 nan 8.210 nan 0.000 0.405 68 L N 1.532 122.567 121.223 -0.313 0.000 2.089 68 L HA -0.280 4.138 4.340 0.131 0.000 0.213 68 L C 2.032 178.871 176.870 -0.052 0.000 1.079 68 L CA 2.076 56.841 54.840 -0.124 0.000 0.758 68 L CB -1.022 41.085 42.059 0.080 0.000 0.891 68 L HN 0.236 nan 8.230 nan 0.000 0.433 69 N N -0.348 118.329 118.700 -0.039 0.000 2.039 69 N HA -0.159 4.660 4.740 0.131 0.000 0.193 69 N C 1.888 177.372 175.510 -0.043 0.000 1.044 69 N CA 1.823 54.858 53.050 -0.025 0.000 0.847 69 N CB -0.435 38.045 38.487 -0.013 0.000 1.030 69 N HN 0.492 nan 8.380 nan 0.000 0.422 70 A N 0.776 123.553 122.820 -0.071 0.000 1.927 70 A HA -0.272 4.127 4.320 0.131 0.000 0.220 70 A C 2.305 179.845 177.584 -0.074 0.000 1.185 70 A CA 2.029 54.016 52.037 -0.083 0.000 0.639 70 A CB -0.875 18.055 19.000 -0.116 0.000 0.820 70 A HN 0.564 nan 8.150 nan 0.000 0.451 71 M N -0.513 119.039 119.600 -0.080 0.000 2.086 71 M HA -0.134 4.425 4.480 0.131 0.000 0.261 71 M C 1.938 178.233 176.300 -0.007 0.000 1.067 71 M CA 2.023 57.299 55.300 -0.039 0.000 1.116 71 M CB -0.314 32.283 32.600 -0.006 0.000 1.348 71 M HN 0.472 nan 8.290 nan 0.000 0.407 72 I N 0.257 120.825 120.570 -0.002 0.000 2.252 72 I HA -0.294 3.955 4.170 0.131 0.000 0.245 72 I C 1.886 178.003 176.117 0.000 0.000 1.102 72 I CA 0.870 62.176 61.300 0.011 0.000 1.385 72 I CB -0.967 37.042 38.000 0.015 0.000 1.064 72 I HN 0.359 nan 8.210 nan 0.000 0.414 73 N N 0.798 119.491 118.700 -0.013 0.000 2.104 73 N HA -0.252 4.566 4.740 0.131 0.000 0.190 73 N C 1.882 177.382 175.510 -0.017 0.000 1.024 73 N CA 1.419 54.459 53.050 -0.016 0.000 0.853 73 N CB -0.362 38.109 38.487 -0.025 0.000 1.008 73 N HN 0.366 nan 8.380 nan 0.000 0.424 74 Q N 0.850 120.636 119.800 -0.024 0.000 2.049 74 Q HA 0.172 4.591 4.340 0.131 0.000 0.198 74 Q C 1.797 177.792 176.000 -0.008 0.000 0.971 74 Q CA 1.591 57.379 55.803 -0.025 0.000 0.833 74 Q CB -0.622 28.088 28.738 -0.046 0.000 0.896 74 Q HN 0.301 nan 8.270 nan 0.000 0.434 75 A N 0.504 123.327 122.820 0.004 0.000 2.131 75 A HA -0.186 4.213 4.320 0.131 0.000 0.220 75 A C 1.807 179.404 177.584 0.022 0.000 1.158 75 A CA 1.505 53.557 52.037 0.025 0.000 0.665 75 A CB -0.410 18.618 19.000 0.047 0.000 0.795 75 A HN 0.374 nan 8.150 nan 0.000 0.460 76 K N -0.505 119.903 120.400 0.013 0.000 2.243 76 K HA -0.032 4.367 4.320 0.131 0.000 0.201 76 K C 1.704 178.309 176.600 0.007 0.000 1.051 76 K CA 1.212 57.505 56.287 0.011 0.000 0.970 76 K CB 0.002 32.506 32.500 0.007 0.000 0.755 76 K HN 0.493 nan 8.250 nan 0.000 0.465 77 K N -0.066 120.336 120.400 0.003 0.000 2.141 77 K HA 0.099 4.498 4.320 0.131 0.000 0.202 77 K C 0.119 176.721 176.600 0.004 0.000 1.045 77 K CA 0.416 56.704 56.287 0.001 0.000 0.971 77 K CB 0.338 32.835 32.500 -0.005 0.000 0.795 77 K HN -0.105 nan 8.250 nan 0.000 0.459 78 L N 0.051 121.277 121.223 0.005 0.000 2.735 78 L HA 0.074 4.493 4.340 0.131 0.000 0.258 78 L C 0.045 176.921 176.870 0.010 0.000 0.920 78 L CA -0.051 54.794 54.840 0.009 0.000 0.958 78 L CB 1.788 43.851 42.059 0.007 0.000 1.499 78 L HN 0.207 nan 8.230 nan 0.000 0.441 79 T N 1.958 116.525 114.554 0.021 0.000 3.034 79 T HA 0.453 4.882 4.350 0.131 0.000 0.248 79 T C 0.527 175.238 174.700 0.018 0.000 1.040 79 T CA 0.714 62.836 62.100 0.036 0.000 1.107 79 T CB 0.326 69.243 68.868 0.081 0.000 0.932 79 T HN 0.517 nan 8.240 nan 0.000 0.474 80 I N 0.214 120.780 120.570 -0.007 0.000 2.752 80 I HA 0.397 4.646 4.170 0.131 0.000 0.290 80 I C -0.573 175.525 176.117 -0.031 0.000 1.507 80 I CA -1.040 60.223 61.300 -0.062 0.000 1.038 80 I CB 1.759 39.646 38.000 -0.189 0.000 1.390 80 I HN 0.326 nan 8.210 nan 0.000 0.435 81 C N 3.162 122.455 119.300 -0.012 0.000 3.882 81 C HA 0.677 5.215 4.460 0.131 0.000 0.340 81 C C 0.652 175.676 174.990 0.056 0.000 1.563 81 C CA 0.117 59.184 59.018 0.082 0.000 1.870 81 C CB -1.040 26.798 27.740 0.164 0.000 2.795 81 C HN 1.609 nan 8.230 nan 0.000 0.692 82 S N 0.796 116.456 115.700 -0.066 0.000 3.661 82 S HA -0.124 4.424 4.470 0.131 0.000 0.772 82 S C -0.040 174.457 174.600 -0.171 0.000 1.194 82 S CA 0.146 58.265 58.200 -0.135 0.000 1.148 82 S CB -0.677 62.430 63.200 -0.155 0.000 0.564 82 S HN 0.659 nan 8.310 nan 0.000 0.482 83 R N 1.357 121.739 120.500 -0.196 0.000 2.328 83 R HA 0.331 4.749 4.340 0.131 0.000 0.206 83 R C 2.159 178.247 176.300 -0.354 0.000 0.990 83 R CA 0.910 56.860 56.100 -0.250 0.000 1.085 83 R CB -1.766 28.394 30.300 -0.233 0.000 0.998 83 R HN 0.883 nan 8.270 nan 0.000 0.484 84 A N 0.005 122.527 122.820 -0.496 0.000 2.066 84 A HA 0.116 4.515 4.320 0.131 0.000 0.218 84 A C 0.230 177.280 177.584 -0.890 0.000 1.157 84 A CA 0.873 52.433 52.037 -0.795 0.000 0.670 84 A CB 0.047 18.313 19.000 -1.223 0.000 0.804 84 A HN 0.124 nan 8.150 nan 0.000 0.453 85 F N -3.523 116.335 119.950 -0.152 0.000 2.790 85 F HA 0.694 5.300 4.527 0.132 0.000 0.337 85 F C -0.496 175.164 175.800 -0.234 0.000 1.163 85 F CA -1.994 55.928 58.000 -0.130 0.000 0.997 85 F CB 0.456 39.453 39.000 -0.005 0.000 1.437 85 F HN -0.091 nan 8.300 nan 0.000 0.512 86 F N 0.362 120.441 119.950 0.215 0.000 2.470 86 F HA 0.622 5.227 4.527 0.130 0.000 0.329 86 F C 0.312 176.159 175.800 0.078 0.000 1.072 86 F CA -0.579 57.481 58.000 0.100 0.000 0.989 86 F CB 1.951 40.991 39.000 0.068 0.000 1.193 86 F HN 0.408 nan 8.300 nan 0.000 0.481 87 S N -0.295 115.551 115.700 0.243 0.000 2.600 87 S HA 0.308 4.856 4.470 0.131 0.000 0.300 87 S C 0.238 174.907 174.600 0.115 0.000 1.087 87 S CA -0.733 57.551 58.200 0.139 0.000 0.965 87 S CB 1.665 64.911 63.200 0.076 0.000 1.089 87 S HN 0.627 nan 8.310 nan 0.000 0.496 88 D N 1.608 122.046 120.400 0.064 0.000 2.117 88 D HA -0.141 4.578 4.640 0.131 0.000 0.197 88 D C 1.771 178.089 176.300 0.031 0.000 0.987 88 D CA 1.652 55.674 54.000 0.037 0.000 0.829 88 D CB -0.981 39.828 40.800 0.015 0.000 0.961 88 D HN 0.465 nan 8.370 nan 0.000 0.460 89 S N -0.467 115.246 115.700 0.021 0.000 2.368 89 S HA -0.110 4.439 4.470 0.131 0.000 0.225 89 S C 1.810 176.416 174.600 0.010 0.000 1.030 89 S CA 0.685 58.886 58.200 0.002 0.000 0.999 89 S CB -0.450 62.739 63.200 -0.018 0.000 0.844 89 S HN 0.241 nan 8.310 nan 0.000 0.459 90 L N 1.881 123.121 121.223 0.029 0.000 2.017 90 L HA 0.096 4.515 4.340 0.131 0.000 0.208 90 L C 2.369 179.270 176.870 0.051 0.000 1.073 90 L CA 2.417 57.277 54.840 0.034 0.000 0.745 90 L CB -1.526 40.560 42.059 0.044 0.000 0.894 90 L HN 0.350 nan 8.230 nan 0.000 0.432 91 G N -0.876 107.966 108.800 0.069 0.000 2.476 91 G HA2 -0.255 3.784 3.960 0.131 0.000 0.218 91 G HA3 -0.255 3.784 3.960 0.131 0.000 0.218 91 G C 1.558 176.493 174.900 0.057 0.000 1.164 91 G CA 1.353 46.493 45.100 0.067 0.000 0.768 91 G HN 0.368 nan 8.290 nan 0.000 0.560 92 V N 0.144 120.084 119.914 0.044 0.000 2.332 92 V HA -0.249 3.950 4.120 0.131 0.000 0.248 92 V C 2.960 179.098 176.094 0.074 0.000 1.055 92 V CA 1.759 64.087 62.300 0.045 0.000 1.038 92 V CB -0.893 30.939 31.823 0.015 0.000 0.651 92 V HN 0.605 nan 8.190 nan 0.000 0.450 93 C N 0.174 119.506 119.300 0.054 0.000 2.436 93 C HA -0.179 4.360 4.460 0.131 0.000 0.277 93 C C 2.740 177.808 174.990 0.129 0.000 1.241 93 C CA 1.667 60.731 59.018 0.078 0.000 1.721 93 C CB -0.910 26.849 27.740 0.032 0.000 2.043 93 C HN 0.668 nan 8.230 nan 0.000 0.472 94 E N -0.189 120.066 120.200 0.091 0.000 2.058 94 E HA -0.266 4.162 4.350 0.131 0.000 0.194 94 E C 2.462 179.122 176.600 0.099 0.000 0.997 94 E CA 1.497 57.949 56.400 0.086 0.000 0.801 94 E CB -0.320 29.420 29.700 0.067 0.000 0.746 94 E HN 0.590 nan 8.360 nan 0.000 0.450 95 R N -0.263 120.294 120.500 0.094 0.000 2.096 95 R HA -0.200 4.218 4.340 0.131 0.000 0.235 95 R C 2.287 178.644 176.300 0.094 0.000 1.127 95 R CA 1.364 57.513 56.100 0.080 0.000 0.968 95 R CB -0.273 30.067 30.300 0.067 0.000 0.861 95 R HN 0.245 nan 8.270 nan 0.000 0.440 96 Y N 1.088 121.401 120.300 0.022 0.000 2.114 96 Y HA -0.209 4.419 4.550 0.131 0.000 0.284 96 Y C 1.911 177.837 175.900 0.043 0.000 1.143 96 Y CA 1.849 59.958 58.100 0.014 0.000 1.135 96 Y CB -0.316 38.146 38.460 0.004 0.000 0.980 96 Y HN 0.011 nan 8.280 nan 0.000 0.499 97 L N -0.428 120.906 121.223 0.186 0.000 2.046 97 L HA -0.240 4.178 4.340 0.131 0.000 0.208 97 L C 2.525 179.516 176.870 0.202 0.000 1.077 97 L CA 1.941 56.917 54.840 0.226 0.000 0.747 97 L CB -1.243 40.967 42.059 0.253 0.000 0.896 97 L HN 0.404 nan 8.230 nan 0.000 0.432 98 T N -2.710 111.917 114.554 0.122 0.000 2.674 98 T HA -0.184 4.244 4.350 0.131 0.000 0.265 98 T C 1.639 176.374 174.700 0.058 0.000 1.039 98 T CA 1.702 63.876 62.100 0.122 0.000 1.150 98 T CB -0.604 68.316 68.868 0.086 0.000 0.864 98 T HN 0.197 nan 8.240 nan 0.000 0.427 99 N N 1.463 120.140 118.700 -0.039 0.000 2.104 99 N HA -0.010 4.808 4.740 0.131 0.000 0.190 99 N C 1.661 177.061 175.510 -0.183 0.000 1.024 99 N CA 0.926 53.913 53.050 -0.105 0.000 0.853 99 N CB -0.605 37.804 38.487 -0.131 0.000 1.008 99 N HN 0.285 nan 8.380 nan 0.000 0.424 100 L N -0.899 120.134 121.223 -0.317 0.000 2.141 100 L HA 0.049 4.467 4.340 0.131 0.000 0.209 100 L C 0.865 177.427 176.870 -0.514 0.000 1.094 100 L CA 1.673 56.194 54.840 -0.533 0.000 0.763 100 L CB -0.319 41.236 42.059 -0.840 0.000 0.908 100 L HN 0.100 nan 8.230 nan 0.000 0.437 101 F N -0.342 119.574 119.950 -0.056 0.000 2.720 101 F HA 0.461 5.072 4.527 0.140 0.000 0.301 101 F C 1.590 177.443 175.800 0.088 0.000 1.103 101 F CA 0.281 58.316 58.000 0.058 0.000 1.291 101 F CB -0.014 39.066 39.000 0.132 0.000 1.086 101 F HN 0.079 nan 8.300 nan 0.000 0.592 102 G N 0.698 109.576 108.800 0.130 0.000 2.370 102 G HA2 -0.275 3.764 3.960 0.131 0.000 0.268 102 G HA3 -0.275 3.764 3.960 0.131 0.000 0.268 102 G C -0.797 173.914 174.900 -0.315 0.000 1.122 102 G CA -0.454 44.589 45.100 -0.095 0.000 0.963 102 G HN 0.324 nan 8.290 nan 0.000 0.500 103 Y N -1.051 119.268 120.300 0.032 0.000 2.524 103 Y HA 0.447 5.076 4.550 0.132 0.000 0.347 103 Y C 1.077 176.982 175.900 0.010 0.000 1.005 103 Y CA -0.861 57.246 58.100 0.012 0.000 1.025 103 Y CB 1.486 39.944 38.460 -0.003 0.000 1.275 103 Y HN 0.074 nan 8.280 nan 0.000 0.460 104 D N 1.117 121.606 120.400 0.147 0.000 2.092 104 D HA -0.096 4.623 4.640 0.131 0.000 0.193 104 D C -0.064 176.290 176.300 0.091 0.000 0.994 104 D CA 1.819 55.872 54.000 0.089 0.000 0.828 104 D CB 0.245 41.089 40.800 0.073 0.000 0.963 104 D HN 0.461 nan 8.370 nan 0.000 0.450 105 K N -1.000 119.459 120.400 0.098 0.000 2.466 105 K HA 0.629 5.028 4.320 0.131 0.000 0.260 105 K C -1.358 175.264 176.600 0.036 0.000 1.011 105 K CA -0.809 55.516 56.287 0.063 0.000 0.871 105 K CB 3.627 36.155 32.500 0.048 0.000 1.404 105 K HN -0.197 nan 8.250 nan 0.000 0.450 106 V N 1.837 121.761 119.914 0.017 0.000 2.925 106 V HA 0.559 4.758 4.120 0.131 0.000 0.311 106 V C -2.047 174.034 176.094 -0.021 0.000 1.104 106 V CA -0.919 61.368 62.300 -0.021 0.000 0.954 106 V CB 2.047 33.866 31.823 -0.008 0.000 1.022 106 V HN 0.566 nan 8.190 nan 0.000 0.427 107 L N 6.907 128.101 121.223 -0.047 0.000 2.343 107 L HA 0.690 5.108 4.340 0.131 0.000 0.278 107 L C -0.691 176.151 176.870 -0.045 0.000 0.996 107 L CA -0.395 54.421 54.840 -0.041 0.000 0.831 107 L CB 1.632 43.663 42.059 -0.047 0.000 1.232 107 L HN 0.634 nan 8.230 nan 0.000 0.413 108 M N 6.242 125.825 119.600 -0.028 0.000 2.277 108 M HA 0.547 5.105 4.480 0.131 0.000 0.350 108 M C -0.278 176.014 176.300 -0.012 0.000 1.180 108 M CA 0.113 55.401 55.300 -0.019 0.000 1.103 108 M CB 1.363 33.959 32.600 -0.006 0.000 1.577 108 M HN 0.711 nan 8.290 nan 0.000 0.459 109 M N 1.129 120.727 119.600 -0.003 0.000 3.223 109 M HA 0.452 5.010 4.480 0.131 0.000 0.282 109 M C 0.275 176.601 176.300 0.044 0.000 1.346 109 M CA -0.936 54.372 55.300 0.014 0.000 0.789 109 M CB 1.312 33.905 32.600 -0.013 0.000 1.724 109 M HN 0.405 nan 8.290 nan 0.000 0.447 110 N N 0.365 119.094 118.700 0.048 0.000 2.418 110 N HA 0.093 4.912 4.740 0.131 0.000 0.199 110 N C 0.549 176.074 175.510 0.025 0.000 1.044 110 N CA 1.273 54.361 53.050 0.064 0.000 0.943 110 N CB -0.033 38.490 38.487 0.059 0.000 1.154 110 N HN 0.837 nan 8.380 nan 0.000 0.467 111 T N -2.216 112.337 114.554 -0.001 0.000 2.912 111 T HA 0.502 4.931 4.350 0.131 0.000 0.280 111 T C 1.315 175.996 174.700 -0.032 0.000 0.989 111 T CA -0.430 61.660 62.100 -0.017 0.000 0.995 111 T CB 1.717 70.572 68.868 -0.021 0.000 1.077 111 T HN 0.165 nan 8.240 nan 0.000 0.531 112 G N -0.232 108.544 108.800 -0.040 0.000 2.448 112 G HA2 0.161 4.199 3.960 0.131 0.000 0.218 112 G HA3 0.161 4.199 3.960 0.131 0.000 0.218 112 G C 1.661 176.518 174.900 -0.072 0.000 1.135 112 G CA 0.551 45.616 45.100 -0.058 0.000 0.784 112 G HN 1.044 nan 8.290 nan 0.000 0.543 113 A N 1.217 124.003 122.820 -0.056 0.000 1.902 113 A HA -0.017 4.381 4.320 0.131 0.000 0.217 113 A C 2.103 179.642 177.584 -0.075 0.000 1.181 113 A CA 1.794 53.796 52.037 -0.058 0.000 0.623 113 A CB -0.387 18.595 19.000 -0.030 0.000 0.818 113 A HN 0.428 nan 8.150 nan 0.000 0.443 114 E N -0.161 120.005 120.200 -0.056 0.000 2.118 114 E HA -0.170 4.259 4.350 0.131 0.000 0.195 114 E C 2.275 178.818 176.600 -0.094 0.000 0.992 114 E CA 0.942 57.308 56.400 -0.057 0.000 0.804 114 E CB -0.302 29.380 29.700 -0.031 0.000 0.741 114 E HN 0.646 nan 8.360 nan 0.000 0.458 115 A N 1.079 123.835 122.820 -0.106 0.000 1.858 115 A HA -0.178 4.220 4.320 0.131 0.000 0.216 115 A C 2.386 179.839 177.584 -0.217 0.000 1.190 115 A CA 1.697 53.652 52.037 -0.138 0.000 0.617 115 A CB -0.493 18.431 19.000 -0.126 0.000 0.827 115 A HN 0.133 nan 8.150 nan 0.000 0.443 116 S N 0.015 115.557 115.700 -0.264 0.000 2.368 116 S HA -0.144 4.404 4.470 0.131 0.000 0.225 116 S C 1.901 175.997 174.600 -0.841 0.000 1.030 116 S CA 1.359 59.255 58.200 -0.507 0.000 0.999 116 S CB -0.344 62.637 63.200 -0.365 0.000 0.844 116 S HN 0.597 nan 8.310 nan 0.000 0.459 117 E N 1.204 121.145 120.200 -0.433 0.000 2.038 117 E HA -0.117 4.312 4.350 0.131 0.000 0.195 117 E C 2.278 178.767 176.600 -0.186 0.000 1.000 117 E CA 1.421 57.678 56.400 -0.238 0.000 0.803 117 E CB -1.013 28.660 29.700 -0.045 0.000 0.750 117 E HN 0.440 nan 8.360 nan 0.000 0.448 118 T N 1.483 115.943 114.554 -0.156 0.000 2.788 118 T HA -0.082 4.346 4.350 0.131 0.000 0.268 118 T C 1.957 176.607 174.700 -0.084 0.000 1.044 118 T CA 1.382 63.432 62.100 -0.083 0.000 1.139 118 T CB -0.230 68.593 68.868 -0.074 0.000 0.867 118 T HN 0.299 nan 8.240 nan 0.000 0.454 119 A N 0.922 123.637 122.820 -0.175 0.000 1.883 119 A HA -0.121 4.277 4.320 0.131 0.000 0.217 119 A C 2.018 179.623 177.584 0.035 0.000 1.186 119 A CA 1.545 53.512 52.037 -0.117 0.000 0.624 119 A CB -1.018 17.875 19.000 -0.178 0.000 0.822 119 A HN 0.525 nan 8.150 nan 0.000 0.444 120 Y N 0.243 120.589 120.300 0.076 0.000 2.097 120 Y HA -0.192 4.410 4.550 0.087 0.000 0.282 120 Y C 2.331 178.269 175.900 0.063 0.000 1.152 120 Y CA 1.103 59.260 58.100 0.095 0.000 1.136 120 Y CB -0.984 37.570 38.460 0.156 0.000 0.975 120 Y HN 0.249 nan 8.280 nan 0.000 0.498 121 K N -0.233 120.286 120.400 0.198 0.000 2.059 121 K HA -0.245 4.153 4.320 0.131 0.000 0.212 121 K C 2.104 178.776 176.600 0.121 0.000 1.050 121 K CA 1.824 58.186 56.287 0.125 0.000 0.927 121 K CB -0.769 31.778 32.500 0.079 0.000 0.714 121 K HN 0.189 nan 8.250 nan 0.000 0.447 122 L N 1.251 122.536 121.223 0.103 0.000 1.976 122 L HA -0.234 4.184 4.340 0.131 0.000 0.209 122 L C 2.350 179.323 176.870 0.171 0.000 1.071 122 L CA 1.777 56.682 54.840 0.108 0.000 0.746 122 L CB -0.727 41.362 42.059 0.050 0.000 0.890 122 L HN 0.236 nan 8.230 nan 0.000 0.432 123 C N -0.158 119.238 119.300 0.159 0.000 2.398 123 C HA -0.186 4.353 4.460 0.131 0.000 0.276 123 C C 2.772 177.929 174.990 0.278 0.000 1.222 123 C CA 1.082 60.222 59.018 0.204 0.000 1.746 123 C CB -1.282 26.561 27.740 0.171 0.000 2.039 123 C HN 0.502 nan 8.230 nan 0.000 0.470 124 R N 0.758 121.376 120.500 0.198 0.000 2.081 124 R HA -0.154 4.265 4.340 0.131 0.000 0.235 124 R C 2.245 178.666 176.300 0.200 0.000 1.131 124 R CA 1.407 57.606 56.100 0.164 0.000 0.960 124 R CB -0.353 30.002 30.300 0.091 0.000 0.856 124 R HN 0.580 nan 8.270 nan 0.000 0.436 125 K N -0.077 120.446 120.400 0.205 0.000 2.062 125 K HA -0.171 4.228 4.320 0.131 0.000 0.205 125 K C 1.850 178.607 176.600 0.262 0.000 1.051 125 K CA 1.036 57.448 56.287 0.209 0.000 0.941 125 K CB -0.185 32.408 32.500 0.155 0.000 0.719 125 K HN 0.163 nan 8.250 nan 0.000 0.440 126 W N 1.019 122.378 121.300 0.099 0.000 2.342 126 W HA -0.127 4.647 4.660 0.190 0.000 0.297 126 W C 1.642 178.210 176.519 0.082 0.000 1.213 126 W CA 2.117 59.512 57.345 0.083 0.000 1.251 126 W CB -0.593 28.910 29.460 0.073 0.000 1.136 126 W HN 0.149 nan 8.180 nan 0.000 0.526 127 G N -0.896 108.067 108.800 0.272 0.000 2.422 127 G HA2 -0.364 3.675 3.960 0.131 0.000 0.218 127 G HA3 -0.364 3.675 3.960 0.131 0.000 0.218 127 G C 1.302 176.173 174.900 -0.048 0.000 1.146 127 G CA 1.167 46.321 45.100 0.090 0.000 0.769 127 G HN 0.501 nan 8.290 nan 0.000 0.547 128 Y N 0.922 121.183 120.300 -0.065 0.000 2.206 128 Y HA 0.142 4.767 4.550 0.126 0.000 0.292 128 Y C 2.635 178.459 175.900 -0.126 0.000 1.123 128 Y CA 1.773 59.827 58.100 -0.077 0.000 1.142 128 Y CB 0.103 38.546 38.460 -0.028 0.000 1.006 128 Y HN 0.280 nan 8.280 nan 0.000 0.518 129 E N -0.724 119.392 120.200 -0.140 0.000 2.285 129 E HA -0.075 4.354 4.350 0.131 0.000 0.194 129 E C 1.766 178.150 176.600 -0.360 0.000 0.997 129 E CA 1.049 57.302 56.400 -0.246 0.000 0.845 129 E CB 0.265 29.951 29.700 -0.023 0.000 0.782 129 E HN 0.365 nan 8.360 nan 0.000 0.491 130 V N 0.411 119.998 119.914 -0.546 0.000 2.868 130 V HA -0.054 4.144 4.120 0.131 0.000 0.227 130 V C 1.842 177.595 176.094 -0.569 0.000 1.136 130 V CA 0.429 62.338 62.300 -0.651 0.000 1.206 130 V CB -0.212 30.959 31.823 -1.085 0.000 0.997 130 V HN -0.032 nan 8.190 nan 0.000 0.505 131 K N 0.411 120.375 120.400 -0.726 0.000 2.286 131 K HA -0.166 4.233 4.320 0.131 0.000 0.203 131 K C 0.428 176.871 176.600 -0.262 0.000 1.045 131 K CA 0.960 57.012 56.287 -0.392 0.000 0.935 131 K CB -0.153 32.175 32.500 -0.286 0.000 0.737 131 K HN 0.392 nan 8.250 nan 0.000 0.460 132 K N -0.043 120.168 120.400 -0.316 0.000 3.230 132 K HA -0.169 4.229 4.320 0.131 0.000 0.285 132 K C -0.384 176.116 176.600 -0.167 0.000 1.196 132 K CA 0.451 56.560 56.287 -0.296 0.000 0.838 132 K CB -1.892 30.463 32.500 -0.243 0.000 1.262 132 K HN 0.230 nan 8.250 nan 0.000 0.492 133 I N 1.753 122.267 120.570 -0.093 0.000 2.588 133 I HA 0.076 4.325 4.170 0.131 0.000 0.283 133 I C -1.785 174.397 176.117 0.109 0.000 1.119 133 I CA -2.142 59.163 61.300 0.008 0.000 1.419 133 I CB 0.202 38.225 38.000 0.038 0.000 1.394 133 I HN -0.202 nan 8.210 nan 0.000 0.562 134 P HA -0.052 nan 4.420 nan 0.000 0.261 134 P C 0.553 177.946 177.300 0.154 0.000 1.203 134 P CA 0.228 63.449 63.100 0.202 0.000 0.767 134 P CB 0.372 32.131 31.700 0.099 0.000 0.785 135 E N 3.458 123.755 120.200 0.162 0.000 2.393 135 E HA -0.281 4.147 4.350 0.131 0.000 0.201 135 E C 0.921 177.517 176.600 -0.008 0.000 1.025 135 E CA 0.870 57.292 56.400 0.037 0.000 0.856 135 E CB -0.073 29.548 29.700 -0.132 0.000 0.771 135 E HN 0.265 nan 8.360 nan 0.000 0.526 136 N N -0.693 118.002 118.700 -0.010 0.000 2.398 136 N HA 0.051 4.869 4.740 0.131 0.000 0.188 136 N C 0.421 175.926 175.510 -0.009 0.000 1.122 136 N CA 0.344 53.384 53.050 -0.017 0.000 0.866 136 N CB 0.563 39.038 38.487 -0.019 0.000 0.970 136 N HN -0.027 nan 8.380 nan 0.000 0.462 137 S N -0.788 114.915 115.700 0.004 0.000 2.632 137 S HA 0.311 4.860 4.470 0.131 0.000 0.237 137 S C 0.358 174.953 174.600 -0.009 0.000 1.037 137 S CA -0.514 57.685 58.200 -0.002 0.000 1.009 137 S CB 0.754 63.960 63.200 0.010 0.000 0.974 137 S HN 0.342 nan 8.310 nan 0.000 0.544 138 A N 2.620 125.441 122.820 0.002 0.000 2.553 138 A HA 0.210 4.609 4.320 0.131 0.000 0.258 138 A C 0.243 177.787 177.584 -0.065 0.000 1.069 138 A CA 0.637 52.676 52.037 0.003 0.000 0.767 138 A CB -0.045 18.980 19.000 0.042 0.000 0.997 138 A HN 0.354 nan 8.150 nan 0.000 0.512 139 K N 1.804 122.169 120.400 -0.059 0.000 2.166 139 K HA 0.739 5.138 4.320 0.131 0.000 0.245 139 K C -0.861 175.670 176.600 -0.116 0.000 0.967 139 K CA -0.426 55.786 56.287 -0.126 0.000 0.863 139 K CB 1.798 34.258 32.500 -0.067 0.000 1.107 139 K HN 0.664 nan 8.250 nan 0.000 0.436 140 I N 2.763 123.199 120.570 -0.224 0.000 2.545 140 I HA 0.353 4.602 4.170 0.131 0.000 0.292 140 I C -0.587 175.606 176.117 0.127 0.000 1.040 140 I CA -0.877 60.374 61.300 -0.081 0.000 1.068 140 I CB 1.836 39.675 38.000 -0.268 0.000 1.251 140 I HN 0.401 nan 8.210 nan 0.000 0.424 141 I N 6.383 127.111 120.570 0.264 0.000 2.385 141 I HA 0.457 4.705 4.170 0.131 0.000 0.294 141 I C -0.190 176.228 176.117 0.500 0.000 0.988 141 I CA -0.628 60.879 61.300 0.346 0.000 1.265 141 I CB 1.647 39.813 38.000 0.276 0.000 1.388 141 I HN 0.303 nan 8.210 nan 0.000 0.480 142 V N 2.635 122.796 119.914 0.411 0.000 3.160 142 V HA 0.590 4.789 4.120 0.131 0.000 0.310 142 V C -0.364 175.918 176.094 0.314 0.000 1.181 142 V CA -0.870 61.632 62.300 0.336 0.000 1.047 142 V CB 1.528 33.455 31.823 0.174 0.000 1.068 142 V HN 0.816 nan 8.190 nan 0.000 0.441 143 C N 1.194 120.665 119.300 0.284 0.000 2.347 143 C HA 0.478 5.016 4.460 0.131 0.000 0.366 143 C C 0.468 175.544 174.990 0.142 0.000 1.241 143 C CA -0.447 58.732 59.018 0.268 0.000 2.360 143 C CB 0.492 28.460 27.740 0.380 0.000 2.290 143 C HN 0.938 nan 8.230 nan 0.000 0.587 144 N N 2.717 121.491 118.700 0.124 0.000 2.406 144 N HA 0.016 4.834 4.740 0.131 0.000 0.269 144 N C 0.906 176.457 175.510 0.068 0.000 1.210 144 N CA 0.216 53.309 53.050 0.073 0.000 0.966 144 N CB -0.105 38.415 38.487 0.055 0.000 1.293 144 N HN 0.517 nan 8.380 nan 0.000 0.491 145 N N 1.453 120.179 118.700 0.042 0.000 2.314 145 N HA -0.194 4.624 4.740 0.131 0.000 0.191 145 N C 0.632 176.201 175.510 0.099 0.000 1.007 145 N CA 1.117 54.189 53.050 0.037 0.000 0.883 145 N CB 0.359 38.855 38.487 0.014 0.000 0.969 145 N HN 0.641 nan 8.380 nan 0.000 0.441 146 N N -1.826 116.945 118.700 0.119 0.000 2.085 146 N HA 0.200 5.018 4.740 0.131 0.000 0.129 146 N C -0.715 174.919 175.510 0.206 0.000 1.439 146 N CA -0.506 52.648 53.050 0.174 0.000 1.090 146 N CB 0.651 39.217 38.487 0.132 0.000 1.171 146 N HN -0.071 nan 8.380 nan 0.000 0.332 172 P HA 0.219 nan 4.420 nan 0.000 0.251 172 P C 0.833 178.153 177.300 0.032 0.000 1.251 172 P CA 0.977 64.089 63.100 0.020 0.000 0.763 172 P CB -0.134 31.589 31.700 0.039 0.000 1.067 173 N N -3.469 115.197 118.700 -0.056 0.000 1.910 173 N HA -0.225 4.594 4.740 0.131 0.000 0.214 173 N C -0.232 174.994 175.510 -0.474 0.000 1.113 173 N CA 1.696 54.611 53.050 -0.224 0.000 3.595 173 N CB -1.708 36.742 38.487 -0.062 0.000 0.733 173 N HN 0.175 nan 8.380 nan 0.000 0.352 174 F N 0.014 119.935 119.950 -0.048 0.000 2.593 174 F HA 0.709 5.293 4.527 0.095 0.000 0.320 174 F C -0.634 175.156 175.800 -0.015 0.000 1.060 174 F CA -0.799 57.175 58.000 -0.044 0.000 0.940 174 F CB 1.668 40.624 39.000 -0.073 0.000 1.268 174 F HN -0.176 nan 8.300 nan 0.000 0.475 175 L N 2.593 123.944 121.223 0.214 0.000 2.404 175 L HA 0.434 4.853 4.340 0.131 0.000 0.272 175 L C -0.710 176.249 176.870 0.148 0.000 0.980 175 L CA -0.750 54.166 54.840 0.127 0.000 0.836 175 L CB 1.848 43.947 42.059 0.066 0.000 1.238 175 L HN 0.495 nan 8.230 nan 0.000 0.408 176 K N 2.949 123.411 120.400 0.103 0.000 2.249 176 K HA 0.588 4.987 4.320 0.131 0.000 0.280 176 K C -0.492 176.148 176.600 0.067 0.000 1.033 176 K CA -0.340 56.002 56.287 0.091 0.000 0.946 176 K CB 1.902 34.431 32.500 0.048 0.000 1.005 176 K HN 0.435 nan 8.250 nan 0.000 0.469 177 V N 0.656 120.627 119.914 0.096 0.000 3.078 177 V HA 0.553 4.752 4.120 0.131 0.000 0.311 177 V C -2.858 173.296 176.094 0.100 0.000 1.138 177 V CA -2.979 59.356 62.300 0.059 0.000 1.007 177 V CB 1.793 33.624 31.823 0.013 0.000 1.045 177 V HN 0.533 nan 8.190 nan 0.000 0.432 178 P HA 0.181 nan 4.420 nan 0.000 0.268 178 P C -1.084 176.300 177.300 0.140 0.000 1.204 178 P CA 0.324 63.479 63.100 0.092 0.000 0.768 178 P CB -0.007 31.717 31.700 0.040 0.000 0.842 179 Y N 2.641 122.958 120.300 0.029 0.000 2.426 179 Y HA 0.033 4.652 4.550 0.114 0.000 0.344 179 Y C 1.243 176.977 175.900 -0.276 0.000 1.256 179 Y CA 0.567 58.647 58.100 -0.033 0.000 1.451 179 Y CB 0.027 38.488 38.460 0.003 0.000 1.342 179 Y HN 0.497 nan 8.280 nan 0.000 0.600 180 D N 2.927 122.469 120.400 -1.429 0.000 2.697 180 D HA -0.237 4.481 4.640 0.131 0.000 0.235 180 D C -1.497 174.386 176.300 -0.696 0.000 1.167 180 D CA 1.302 54.278 54.000 -1.707 0.000 0.656 180 D CB -1.078 39.167 40.800 -0.926 0.000 1.025 180 D HN 0.599 nan 8.370 nan 0.000 0.419 181 D N 0.503 120.714 120.400 -0.316 0.000 2.336 181 D HA 0.168 4.886 4.640 0.131 0.000 0.248 181 D C 1.352 177.674 176.300 0.037 0.000 1.326 181 D CA -0.540 53.417 54.000 -0.071 0.000 0.973 181 D CB 0.391 41.156 40.800 -0.058 0.000 1.255 181 D HN 0.162 nan 8.370 nan 0.000 0.558 182 L N 2.190 123.438 121.223 0.041 0.000 2.109 182 L HA -0.023 4.395 4.340 0.131 0.000 0.207 182 L C 2.088 178.915 176.870 -0.072 0.000 1.086 182 L CA 0.794 55.618 54.840 -0.028 0.000 0.760 182 L CB 0.030 42.069 42.059 -0.033 0.000 0.910 182 L HN 0.386 nan 8.230 nan 0.000 0.437 183 E N 0.598 120.767 120.200 -0.052 0.000 2.051 183 E HA -0.215 4.214 4.350 0.131 0.000 0.192 183 E C 2.320 178.873 176.600 -0.078 0.000 0.991 183 E CA 1.254 57.620 56.400 -0.057 0.000 0.799 183 E CB -0.218 29.459 29.700 -0.039 0.000 0.748 183 E HN 0.490 nan 8.360 nan 0.000 0.449 184 A N 1.498 124.274 122.820 -0.074 0.000 1.898 184 A HA -0.144 4.254 4.320 0.131 0.000 0.216 184 A C 2.209 179.710 177.584 -0.137 0.000 1.181 184 A CA 0.977 52.963 52.037 -0.085 0.000 0.620 184 A CB -0.528 18.436 19.000 -0.059 0.000 0.819 184 A HN 0.215 nan 8.150 nan 0.000 0.442 185 L N 0.304 121.420 121.223 -0.177 0.000 2.012 185 L HA -0.173 4.246 4.340 0.131 0.000 0.210 185 L C 2.252 178.930 176.870 -0.320 0.000 1.073 185 L CA 2.810 57.462 54.840 -0.313 0.000 0.748 185 L CB -0.745 41.064 42.059 -0.417 0.000 0.891 185 L HN 0.611 nan 8.230 nan 0.000 0.431 186 E N -0.587 119.460 120.200 -0.255 0.000 2.153 186 E HA -0.295 4.133 4.350 0.131 0.000 0.194 186 E C 2.269 178.680 176.600 -0.315 0.000 0.988 186 E CA 1.278 57.505 56.400 -0.288 0.000 0.811 186 E CB -0.157 29.457 29.700 -0.143 0.000 0.746 186 E HN 0.529 nan 8.360 nan 0.000 0.466 187 K N 0.067 120.345 120.400 -0.204 0.000 2.097 187 K HA -0.179 4.219 4.320 0.131 0.000 0.206 187 K C 1.846 178.336 176.600 -0.184 0.000 1.049 187 K CA 1.486 57.677 56.287 -0.159 0.000 0.933 187 K CB 0.148 32.585 32.500 -0.104 0.000 0.717 187 K HN 0.072 nan 8.250 nan 0.000 0.442 188 E N 0.637 120.715 120.200 -0.203 0.000 2.122 188 E HA -0.075 4.353 4.350 0.131 0.000 0.190 188 E C 2.022 178.488 176.600 -0.224 0.000 0.977 188 E CA 0.538 56.834 56.400 -0.173 0.000 0.820 188 E CB -0.069 29.547 29.700 -0.139 0.000 0.770 188 E HN 0.338 nan 8.360 nan 0.000 0.462 189 L N 1.367 122.373 121.223 -0.362 0.000 2.261 189 L HA -0.199 4.220 4.340 0.131 0.000 0.216 189 L C 2.380 178.941 176.870 -0.516 0.000 1.114 189 L CA 0.910 55.468 54.840 -0.469 0.000 0.777 189 L CB -0.337 41.288 42.059 -0.724 0.000 0.910 189 L HN 0.106 nan 8.230 nan 0.000 0.440 190 Q N -0.609 118.913 119.800 -0.464 0.000 2.291 190 Q HA -0.138 4.280 4.340 0.131 0.000 0.205 190 Q C 0.581 176.548 176.000 -0.055 0.000 0.970 190 Q CA 0.494 56.175 55.803 -0.203 0.000 0.876 190 Q CB -0.375 28.291 28.738 -0.120 0.000 0.935 190 Q HN 0.394 nan 8.270 nan 0.000 0.455 191 D N 1.994 122.350 120.400 -0.074 0.000 2.412 191 D HA -0.022 4.696 4.640 0.131 0.000 0.257 191 D C -1.503 174.804 176.300 0.011 0.000 1.217 191 D CA -1.596 52.389 54.000 -0.025 0.000 0.897 191 D CB 1.121 41.902 40.800 -0.032 0.000 1.132 191 D HN 0.015 nan 8.370 nan 0.000 0.493 192 P HA -0.068 nan 4.420 nan 0.000 0.230 192 P C 0.382 177.707 177.300 0.042 0.000 1.158 192 P CA 0.437 63.565 63.100 0.046 0.000 0.769 192 P CB 0.490 32.210 31.700 0.034 0.000 0.807 193 N N -0.588 118.130 118.700 0.030 0.000 2.336 193 N HA 0.040 4.858 4.740 0.131 0.000 0.189 193 N C 0.168 175.703 175.510 0.042 0.000 1.113 193 N CA 0.052 53.120 53.050 0.030 0.000 0.858 193 N CB -0.141 38.355 38.487 0.014 0.000 0.970 193 N HN 0.007 nan 8.380 nan 0.000 0.471 194 V N 1.325 121.269 119.914 0.051 0.000 2.614 194 V HA 0.005 4.203 4.120 0.131 0.000 0.291 194 V C 1.441 177.624 176.094 0.148 0.000 1.049 194 V CA -0.222 62.121 62.300 0.073 0.000 1.038 194 V CB 1.124 32.977 31.823 0.051 0.000 0.980 194 V HN 0.440 nan 8.190 nan 0.000 0.481 195 C N 2.150 121.560 119.300 0.183 0.000 3.403 195 C HA 0.823 5.361 4.460 0.131 0.000 0.317 195 C C 0.639 175.803 174.990 0.289 0.000 1.346 195 C CA 0.045 59.262 59.018 0.332 0.000 1.743 195 C CB -0.758 27.190 27.740 0.346 0.000 2.308 195 C HN 1.049 nan 8.230 nan 0.000 0.675 196 A N 0.203 123.146 122.820 0.205 0.000 2.594 196 A HA 0.628 5.027 4.320 0.131 0.000 0.296 196 A C -1.726 176.035 177.584 0.294 0.000 1.061 196 A CA -0.094 52.062 52.037 0.199 0.000 0.689 196 A CB 0.635 19.728 19.000 0.155 0.000 1.280 196 A HN 0.557 nan 8.150 nan 0.000 0.406 197 F N 2.878 122.913 119.950 0.142 0.000 2.402 197 F HA 0.742 5.411 4.527 0.238 0.000 0.355 197 F C -0.841 175.109 175.800 0.249 0.000 1.123 197 F CA -1.555 56.545 58.000 0.167 0.000 1.021 197 F CB 0.791 39.856 39.000 0.108 0.000 1.160 197 F HN 0.419 nan 8.300 nan 0.000 0.451 198 I N 7.636 128.201 120.570 -0.009 0.000 2.339 198 I HA 0.536 4.784 4.170 0.131 0.000 0.290 198 I C -0.954 175.024 176.117 -0.231 0.000 0.994 198 I CA -0.999 60.267 61.300 -0.057 0.000 1.191 198 I CB 1.573 39.676 38.000 0.172 0.000 1.343 198 I HN 0.419 nan 8.210 nan 0.000 0.458 199 V N 6.207 126.002 119.914 -0.198 0.000 3.012 199 V HA 0.386 4.585 4.120 0.131 0.000 0.307 199 V C -0.953 175.263 176.094 0.203 0.000 1.166 199 V CA -0.367 61.901 62.300 -0.053 0.000 0.974 199 V CB 2.575 34.227 31.823 -0.286 0.000 1.040 199 V HN 0.806 nan 8.190 nan 0.000 0.428 200 E N 5.709 126.075 120.200 0.277 0.000 2.249 200 E HA 0.410 4.838 4.350 0.131 0.000 0.280 200 E C -1.923 174.967 176.600 0.484 0.000 1.016 200 E CA -1.966 54.586 56.400 0.253 0.000 0.830 200 E CB 2.184 31.956 29.700 0.120 0.000 1.081 200 E HN 0.542 nan 8.360 nan 0.000 0.395 201 P HA -0.124 nan 4.420 nan 0.000 0.218 201 P C -0.228 177.368 177.300 0.495 0.000 1.148 201 P CA 0.772 64.015 63.100 0.239 0.000 0.822 201 P CB 0.208 31.929 31.700 0.036 0.000 0.784 202 V N -1.882 118.239 119.914 0.345 0.000 2.777 202 V HA 0.294 4.493 4.120 0.131 0.000 0.306 202 V C -1.348 174.805 176.094 0.099 0.000 1.112 202 V CA -0.928 61.549 62.300 0.295 0.000 0.917 202 V CB 1.990 33.953 31.823 0.234 0.000 1.018 202 V HN -0.205 nan 8.190 nan 0.000 0.426 203 Q N 3.997 123.747 119.800 -0.083 0.000 2.286 203 Q HA 0.289 4.707 4.340 0.131 0.000 0.265 203 Q C 1.159 177.115 176.000 -0.074 0.000 1.080 203 Q CA 0.568 56.253 55.803 -0.197 0.000 0.906 203 Q CB 1.656 30.122 28.738 -0.453 0.000 1.227 203 Q HN 1.059 nan 8.270 nan 0.000 0.409 204 G N 2.402 111.175 108.800 -0.045 0.000 2.425 204 G HA2 -0.234 3.805 3.960 0.131 0.000 0.213 204 G HA3 -0.234 3.805 3.960 0.131 0.000 0.213 204 G C 1.189 176.058 174.900 -0.052 0.000 1.201 204 G CA 0.243 45.328 45.100 -0.025 0.000 0.799 204 G HN 0.539 nan 8.290 nan 0.000 0.534 205 E N 1.136 121.290 120.200 -0.076 0.000 2.153 205 E HA 0.033 4.461 4.350 0.131 0.000 0.194 205 E C 2.491 178.989 176.600 -0.170 0.000 0.988 205 E CA 1.131 57.459 56.400 -0.120 0.000 0.811 205 E CB -0.495 29.148 29.700 -0.096 0.000 0.746 205 E HN 0.287 nan 8.360 nan 0.000 0.466 206 A N -0.638 122.145 122.820 -0.062 0.000 2.239 206 A HA 0.284 4.683 4.320 0.131 0.000 0.209 206 A C 1.424 179.082 177.584 0.124 0.000 1.171 206 A CA 1.002 53.091 52.037 0.088 0.000 0.768 206 A CB -0.586 18.438 19.000 0.040 0.000 0.790 206 A HN 0.435 nan 8.150 nan 0.000 0.478 207 G N -1.594 107.200 108.800 -0.009 0.000 2.237 207 G HA2 0.082 4.120 3.960 0.131 0.000 0.153 207 G HA3 0.082 4.120 3.960 0.131 0.000 0.153 207 G C 0.273 175.197 174.900 0.040 0.000 1.039 207 G CA -0.221 44.903 45.100 0.039 0.000 0.719 207 G HN 1.415 nan 8.290 nan 0.000 0.491 208 V N -0.710 119.216 119.914 0.020 0.000 6.104 208 V HA -0.238 3.960 4.120 0.131 0.000 0.260 208 V C 0.558 176.680 176.094 0.047 0.000 0.610 208 V CA 1.018 63.339 62.300 0.034 0.000 0.645 208 V CB -1.538 30.311 31.823 0.045 0.000 0.494 208 V HN 0.760 nan 8.190 nan 0.000 0.545 209 I N 2.494 123.083 120.570 0.033 0.000 2.304 209 I HA 0.411 4.660 4.170 0.131 0.000 0.291 209 I C 0.428 176.647 176.117 0.170 0.000 1.018 209 I CA -0.591 60.753 61.300 0.073 0.000 1.260 209 I CB 1.255 39.276 38.000 0.034 0.000 1.390 209 I HN 0.197 nan 8.210 nan 0.000 0.475 210 V N 9.202 129.226 119.914 0.182 0.000 2.607 210 V HA 0.359 4.557 4.120 0.131 0.000 0.289 210 V C -1.875 174.366 176.094 0.244 0.000 1.053 210 V CA -1.141 61.299 62.300 0.234 0.000 0.996 210 V CB 1.116 33.034 31.823 0.158 0.000 0.995 210 V HN 0.633 nan 8.190 nan 0.000 0.476 211 P HA 0.313 nan 4.420 nan 0.000 0.282 211 P C -0.569 176.735 177.300 0.006 0.000 1.259 211 P CA -0.608 62.516 63.100 0.040 0.000 0.826 211 P CB 0.841 32.569 31.700 0.046 0.000 1.064 212 S N 0.336 115.990 115.700 -0.077 0.000 2.537 212 S HA 0.048 4.597 4.470 0.131 0.000 0.286 212 S C -0.029 174.559 174.600 -0.021 0.000 1.299 212 S CA -0.491 57.690 58.200 -0.032 0.000 1.067 212 S CB -0.549 62.620 63.200 -0.052 0.000 0.864 212 S HN 0.267 nan 8.310 nan 0.000 0.494 213 D N 2.670 123.082 120.400 0.019 0.000 2.368 213 D HA 0.235 4.953 4.640 0.131 0.000 0.268 213 D C 1.188 177.504 176.300 0.026 0.000 1.298 213 D CA 1.250 55.273 54.000 0.037 0.000 0.938 213 D CB 0.417 41.280 40.800 0.105 0.000 1.101 213 D HN 0.889 nan 8.370 nan 0.000 0.509 214 S N 1.503 117.207 115.700 0.006 0.000 2.501 214 S HA -0.228 4.321 4.470 0.131 0.000 0.215 214 S C 1.129 175.724 174.600 -0.009 0.000 0.766 214 S CA -0.234 57.973 58.200 0.012 0.000 0.991 214 S CB -1.390 61.818 63.200 0.013 0.000 0.895 214 S HN 0.307 nan 8.310 nan 0.000 0.574 215 Y N 2.354 122.535 120.300 -0.198 0.000 2.089 215 Y HA 0.195 4.826 4.550 0.135 0.000 0.282 215 Y C 1.787 177.472 175.900 -0.359 0.000 1.139 215 Y CA 2.051 59.957 58.100 -0.324 0.000 1.123 215 Y CB -0.832 37.351 38.460 -0.463 0.000 0.980 215 Y HN 0.386 nan 8.280 nan 0.000 0.493 216 F N 0.004 119.762 119.950 -0.320 0.000 2.134 216 F HA -0.102 4.480 4.527 0.092 0.000 0.299 216 F C -0.475 175.213 175.800 -0.188 0.000 1.097 216 F CA 1.556 59.373 58.000 -0.305 0.000 1.264 216 F CB -1.836 37.129 39.000 -0.058 0.000 1.001 216 F HN 0.144 nan 8.300 nan 0.000 0.479 217 P HA -0.165 nan 4.420 nan 0.000 0.215 217 P C 1.829 179.093 177.300 -0.059 0.000 1.157 217 P CA 2.149 65.274 63.100 0.042 0.000 0.874 217 P CB -0.422 31.310 31.700 0.052 0.000 0.790 218 G N -0.468 108.253 108.800 -0.132 0.000 2.418 218 G HA2 -0.235 3.804 3.960 0.131 0.000 0.217 218 G HA3 -0.235 3.804 3.960 0.131 0.000 0.217 218 G C 1.658 176.399 174.900 -0.265 0.000 1.158 218 G CA 0.768 45.766 45.100 -0.170 0.000 0.771 218 G HN 0.151 nan 8.290 nan 0.000 0.545 219 V N 1.630 121.263 119.914 -0.469 0.000 2.287 219 V HA -0.190 4.009 4.120 0.131 0.000 0.248 219 V C 3.344 179.176 176.094 -0.437 0.000 1.053 219 V CA 2.180 64.132 62.300 -0.580 0.000 1.027 219 V CB -0.964 30.318 31.823 -0.902 0.000 0.646 219 V HN 0.492 nan 8.190 nan 0.000 0.447 220 A N -0.326 122.297 122.820 -0.328 0.000 1.877 220 A HA -0.220 4.179 4.320 0.131 0.000 0.216 220 A C 2.482 180.048 177.584 -0.029 0.000 1.186 220 A CA 2.345 54.315 52.037 -0.113 0.000 0.620 220 A CB -0.822 18.238 19.000 0.101 0.000 0.822 220 A HN 0.525 nan 8.150 nan 0.000 0.443 221 S N 0.066 115.743 115.700 -0.038 0.000 2.351 221 S HA -0.175 4.373 4.470 0.131 0.000 0.220 221 S C 1.871 176.470 174.600 -0.002 0.000 1.035 221 S CA 1.621 59.813 58.200 -0.013 0.000 1.031 221 S CB -0.636 62.551 63.200 -0.022 0.000 0.928 221 S HN 0.479 nan 8.310 nan 0.000 0.433 222 L N 0.690 121.897 121.223 -0.026 0.000 2.043 222 L HA -0.228 4.190 4.340 0.131 0.000 0.212 222 L C 2.644 179.597 176.870 0.138 0.000 1.075 222 L CA 1.147 56.021 54.840 0.056 0.000 0.752 222 L CB -0.639 41.386 42.059 -0.056 0.000 0.891 222 L HN 0.449 nan 8.230 nan 0.000 0.432 223 C N -0.898 118.430 119.300 0.047 0.000 2.466 223 C HA -0.145 4.393 4.460 0.131 0.000 0.278 223 C C 2.808 177.882 174.990 0.141 0.000 1.288 223 C CA 0.452 59.539 59.018 0.115 0.000 1.722 223 C CB -0.594 27.214 27.740 0.114 0.000 2.017 223 C HN 0.423 nan 8.230 nan 0.000 0.488 224 K N 1.138 121.599 120.400 0.101 0.000 2.074 224 K HA -0.230 4.168 4.320 0.131 0.000 0.209 224 K C 2.263 178.896 176.600 0.055 0.000 1.048 224 K CA 1.531 57.871 56.287 0.087 0.000 0.926 224 K CB -0.207 32.332 32.500 0.065 0.000 0.713 224 K HN 0.439 nan 8.250 nan 0.000 0.444 225 K N -0.222 120.185 120.400 0.013 0.000 2.025 225 K HA -0.152 4.247 4.320 0.131 0.000 0.207 225 K C 1.513 177.988 176.600 -0.209 0.000 1.049 225 K CA 1.477 57.687 56.287 -0.128 0.000 0.933 225 K CB -0.078 32.284 32.500 -0.231 0.000 0.714 225 K HN 0.179 nan 8.250 nan 0.000 0.438 226 Y N 0.968 121.285 120.300 0.028 0.000 2.502 226 Y HA 0.031 4.657 4.550 0.127 0.000 0.295 226 Y C 0.246 176.198 175.900 0.087 0.000 1.193 226 Y CA 0.280 58.405 58.100 0.041 0.000 1.295 226 Y CB -0.318 38.153 38.460 0.020 0.000 1.059 226 Y HN 0.296 nan 8.280 nan 0.000 0.514 227 N N 0.362 119.179 118.700 0.195 0.000 2.708 227 N HA -0.175 4.644 4.740 0.131 0.000 0.255 227 N C -1.858 173.869 175.510 0.362 0.000 1.046 227 N CA 0.423 53.621 53.050 0.248 0.000 0.715 227 N CB -1.184 37.425 38.487 0.203 0.000 0.895 227 N HN 0.033 nan 8.380 nan 0.000 0.545 228 V N 2.005 122.089 119.914 0.284 0.000 2.638 228 V HA 0.392 4.591 4.120 0.131 0.000 0.306 228 V C 0.603 176.762 176.094 0.107 0.000 1.052 228 V CA -0.938 61.513 62.300 0.252 0.000 0.885 228 V CB 1.954 33.911 31.823 0.223 0.000 0.999 228 V HN 0.235 nan 8.190 nan 0.000 0.424 229 L N 4.981 126.146 121.223 -0.098 0.000 2.534 229 L HA 0.150 4.568 4.340 0.131 0.000 0.271 229 L C -0.271 176.674 176.870 0.125 0.000 1.178 229 L CA 0.211 54.940 54.840 -0.184 0.000 0.907 229 L CB -0.034 41.776 42.059 -0.414 0.000 1.164 229 L HN 0.583 nan 8.230 nan 0.000 0.482 230 F N 5.930 125.878 119.950 -0.004 0.000 2.368 230 F HA 0.372 4.888 4.527 -0.018 0.000 0.362 230 F C -0.308 175.500 175.800 0.013 0.000 1.137 230 F CA -1.015 57.028 58.000 0.073 0.000 1.161 230 F CB 0.528 39.598 39.000 0.116 0.000 1.265 230 F HN -0.002 nan 8.300 nan 0.000 0.530 231 V N 6.359 126.344 119.914 0.118 0.000 2.394 231 V HA 0.686 4.885 4.120 0.131 0.000 0.282 231 V C 0.140 176.146 176.094 -0.146 0.000 1.031 231 V CA -0.737 61.493 62.300 -0.116 0.000 0.881 231 V CB 0.896 32.700 31.823 -0.031 0.000 0.982 231 V HN 0.931 nan 8.190 nan 0.000 0.451 232 A N 3.182 125.829 122.820 -0.288 0.000 2.258 232 A HA 0.543 4.941 4.320 0.131 0.000 0.316 232 A C -0.280 177.224 177.584 -0.133 0.000 1.279 232 A CA -0.477 51.454 52.037 -0.176 0.000 0.876 232 A CB 0.596 19.426 19.000 -0.283 0.000 1.170 232 A HN 0.768 nan 8.150 nan 0.000 0.520 233 D N 2.634 123.002 120.400 -0.053 0.000 2.374 233 D HA 0.109 4.828 4.640 0.131 0.000 0.240 233 D C 0.175 176.443 176.300 -0.054 0.000 1.229 233 D CA 0.193 54.158 54.000 -0.059 0.000 0.895 233 D CB 0.564 41.352 40.800 -0.019 0.000 1.046 233 D HN 0.533 nan 8.370 nan 0.000 0.498 234 E N 2.946 123.087 120.200 -0.098 0.000 2.496 234 E HA 0.052 4.480 4.350 0.131 0.000 0.202 234 E C 1.455 178.009 176.600 -0.077 0.000 1.021 234 E CA -0.088 56.261 56.400 -0.085 0.000 1.015 234 E CB 0.954 30.582 29.700 -0.120 0.000 1.102 234 E HN 0.341 nan 8.360 nan 0.000 0.452 235 V N 1.099 120.971 119.914 -0.070 0.000 2.515 235 V HA -0.234 3.965 4.120 0.131 0.000 0.250 235 V C 2.134 178.206 176.094 -0.036 0.000 1.058 235 V CA 1.576 63.839 62.300 -0.061 0.000 1.064 235 V CB -0.152 31.634 31.823 -0.062 0.000 0.675 235 V HN 0.297 nan 8.190 nan 0.000 0.461 236 Q N -0.376 119.410 119.800 -0.023 0.000 2.442 236 Q HA 0.012 4.430 4.340 0.131 0.000 0.228 236 Q C 2.277 178.275 176.000 -0.002 0.000 0.902 236 Q CA 1.430 57.230 55.803 -0.005 0.000 0.933 236 Q CB -0.355 28.386 28.738 0.005 0.000 1.071 236 Q HN 0.768 nan 8.270 nan 0.000 0.562 237 T N -1.609 112.945 114.554 -0.000 0.000 3.067 237 T HA 0.190 4.619 4.350 0.131 0.000 0.257 237 T C 1.119 175.818 174.700 -0.002 0.000 1.105 237 T CA 0.430 62.538 62.100 0.013 0.000 1.104 237 T CB -0.030 68.858 68.868 0.034 0.000 0.925 237 T HN 0.173 nan 8.240 nan 0.000 0.498 238 G N 1.365 110.153 108.800 -0.020 0.000 2.535 238 G HA2 0.496 4.534 3.960 0.131 0.000 0.282 238 G HA3 0.496 4.534 3.960 0.131 0.000 0.282 238 G C -0.166 174.730 174.900 -0.006 0.000 1.350 238 G CA -1.131 43.956 45.100 -0.021 0.000 1.039 238 G HN 0.653 nan 8.290 nan 0.000 0.509 239 L N -0.333 120.904 121.223 0.023 0.000 3.895 239 L HA -0.271 4.148 4.340 0.131 0.000 0.511 239 L C 1.705 178.568 176.870 -0.012 0.000 1.222 239 L CA 0.511 55.367 54.840 0.027 0.000 0.739 239 L CB -1.930 40.148 42.059 0.031 0.000 1.425 239 L HN 1.713 nan 8.230 nan 0.000 0.817 240 G N -0.068 108.716 108.800 -0.027 0.000 2.320 240 G HA2 -0.432 3.607 3.960 0.131 0.000 0.242 240 G HA3 -0.432 3.607 3.960 0.131 0.000 0.242 240 G C 0.907 175.790 174.900 -0.029 0.000 1.033 240 G CA 0.800 45.878 45.100 -0.037 0.000 0.620 240 G HN 0.579 nan 8.290 nan 0.000 0.517 241 R N 1.450 121.934 120.500 -0.026 0.000 2.140 241 R HA -0.120 4.299 4.340 0.131 0.000 0.250 241 R C 2.596 178.895 176.300 -0.002 0.000 1.150 241 R CA 3.385 59.468 56.100 -0.028 0.000 0.966 241 R CB -0.951 29.336 30.300 -0.022 0.000 0.869 241 R HN 0.910 nan 8.270 nan 0.000 0.445 242 T N -5.217 109.361 114.554 0.041 0.000 3.054 242 T HA 0.405 4.834 4.350 0.131 0.000 0.255 242 T C 1.155 175.978 174.700 0.204 0.000 1.035 242 T CA 0.292 62.457 62.100 0.108 0.000 0.941 242 T CB 0.868 69.832 68.868 0.159 0.000 1.026 242 T HN 0.418 nan 8.240 nan 0.000 0.533 243 G N 0.924 109.790 108.800 0.110 0.000 2.380 243 G HA2 -0.079 3.960 3.960 0.131 0.000 0.197 243 G HA3 -0.079 3.960 3.960 0.131 0.000 0.197 243 G C -0.154 174.729 174.900 -0.029 0.000 1.001 243 G CA -0.451 44.702 45.100 0.089 0.000 0.668 243 G HN 0.527 nan 8.290 nan 0.000 0.483 244 K N -0.023 120.301 120.400 -0.128 0.000 2.350 244 K HA 0.703 5.102 4.320 0.131 0.000 0.241 244 K C 1.272 177.767 176.600 -0.176 0.000 0.994 244 K CA -0.913 55.220 56.287 -0.256 0.000 0.839 244 K CB 1.493 33.698 32.500 -0.492 0.000 1.244 244 K HN 0.033 nan 8.250 nan 0.000 0.443 245 L N 0.370 121.471 121.223 -0.204 0.000 2.046 245 L HA -0.029 4.389 4.340 0.131 0.000 0.208 245 L C 0.465 177.347 176.870 0.019 0.000 1.077 245 L CA 1.341 56.131 54.840 -0.082 0.000 0.747 245 L CB -0.006 41.969 42.059 -0.140 0.000 0.896 245 L HN 0.256 nan 8.230 nan 0.000 0.432 246 L N -1.782 119.418 121.223 -0.038 0.000 2.333 246 L HA 0.156 4.575 4.340 0.131 0.000 0.280 246 L C 0.997 177.808 176.870 -0.099 0.000 1.004 246 L CA -0.619 54.211 54.840 -0.017 0.000 0.820 246 L CB 2.134 44.222 42.059 0.048 0.000 1.247 246 L HN 0.025 nan 8.230 nan 0.000 0.416 247 C N 1.136 120.383 119.300 -0.088 0.000 2.403 247 C HA -0.180 4.359 4.460 0.131 0.000 0.279 247 C C 2.648 177.486 174.990 -0.254 0.000 1.269 247 C CA 1.872 60.833 59.018 -0.095 0.000 1.774 247 C CB -0.721 27.017 27.740 -0.004 0.000 1.993 247 C HN 1.007 nan 8.230 nan 0.000 0.496 248 T N -3.219 111.218 114.554 -0.194 0.000 2.962 248 T HA -0.192 4.237 4.350 0.131 0.000 0.270 248 T C 1.498 176.121 174.700 -0.128 0.000 1.088 248 T CA 1.785 63.774 62.100 -0.185 0.000 1.127 248 T CB -0.867 67.956 68.868 -0.074 0.000 0.883 248 T HN 0.789 nan 8.240 nan 0.000 0.493 249 H N 0.867 119.807 119.070 -0.217 0.000 2.457 249 H HA -0.122 4.510 4.556 0.128 0.000 0.297 249 H C 2.232 177.425 175.328 -0.225 0.000 1.092 249 H CA 1.785 57.719 56.048 -0.190 0.000 1.309 249 H CB -0.300 29.331 29.762 -0.219 0.000 1.382 249 H HN 0.439 nan 8.280 nan 0.000 0.535 250 H N -0.896 118.018 119.070 -0.260 0.000 2.421 250 H HA -0.143 4.490 4.556 0.128 0.000 0.298 250 H C 0.771 175.960 175.328 -0.232 0.000 1.087 250 H CA 1.618 57.462 56.048 -0.340 0.000 1.330 250 H CB -0.181 29.225 29.762 -0.594 0.000 1.388 250 H HN 0.625 nan 8.280 nan 0.000 0.526 251 Y N -0.674 119.716 120.300 0.150 0.000 2.571 251 Y HA 0.275 4.898 4.550 0.122 0.000 0.275 251 Y C 1.534 177.481 175.900 0.079 0.000 1.179 251 Y CA -0.149 58.031 58.100 0.133 0.000 1.242 251 Y CB 0.363 38.940 38.460 0.194 0.000 1.126 251 Y HN 0.088 nan 8.280 nan 0.000 0.524 252 G N 1.867 110.711 108.800 0.073 0.000 2.421 252 G HA2 -0.213 3.825 3.960 0.131 0.000 0.300 252 G HA3 -0.213 3.825 3.960 0.131 0.000 0.300 252 G C -0.216 174.735 174.900 0.085 0.000 0.974 252 G CA 0.606 45.709 45.100 0.006 0.000 1.062 252 G HN 0.419 nan 8.290 nan 0.000 0.514 253 V N -3.276 116.723 119.914 0.141 0.000 2.823 253 V HA 0.882 5.080 4.120 0.131 0.000 0.312 253 V C -0.131 176.066 176.094 0.173 0.000 1.072 253 V CA -1.582 60.846 62.300 0.213 0.000 0.937 253 V CB 2.236 34.292 31.823 0.388 0.000 1.013 253 V HN 0.437 nan 8.190 nan 0.000 0.430 254 K N 3.893 124.391 120.400 0.163 0.000 2.449 254 K HA 0.629 5.028 4.320 0.131 0.000 0.257 254 K C -2.738 173.922 176.600 0.100 0.000 0.989 254 K CA -1.651 54.698 56.287 0.104 0.000 0.916 254 K CB 1.453 33.970 32.500 0.029 0.000 1.136 254 K HN 0.634 nan 8.250 nan 0.000 0.439 255 P HA 0.058 nan 4.420 nan 0.000 0.272 255 P C -0.254 176.999 177.300 -0.079 0.000 1.223 255 P CA -0.314 62.522 63.100 -0.440 0.000 0.784 255 P CB 0.749 31.940 31.700 -0.848 0.000 0.923 256 D N -0.051 120.294 120.400 -0.093 0.000 2.178 256 D HA -0.023 4.695 4.640 0.131 0.000 0.202 256 D C 0.390 176.656 176.300 -0.056 0.000 0.974 256 D CA 1.396 55.392 54.000 -0.007 0.000 0.841 256 D CB 0.212 40.966 40.800 -0.077 0.000 0.953 256 D HN 0.089 nan 8.370 nan 0.000 0.478 257 V N 1.572 121.359 119.914 -0.212 0.000 2.841 257 V HA 0.299 4.498 4.120 0.131 0.000 0.310 257 V C -0.495 175.361 176.094 -0.397 0.000 1.090 257 V CA -0.834 61.285 62.300 -0.300 0.000 0.930 257 V CB 3.112 34.802 31.823 -0.221 0.000 1.014 257 V HN -0.105 nan 8.190 nan 0.000 0.425 258 I N 4.629 124.894 120.570 -0.508 0.000 2.509 258 I HA 0.520 4.769 4.170 0.131 0.000 0.293 258 I C -0.478 175.418 176.117 -0.368 0.000 1.020 258 I CA -0.575 60.449 61.300 -0.460 0.000 1.088 258 I CB 1.946 39.585 38.000 -0.601 0.000 1.267 258 I HN 0.413 nan 8.210 nan 0.000 0.430 259 L N 6.374 127.430 121.223 -0.279 0.000 2.296 259 L HA 0.606 5.024 4.340 0.131 0.000 0.286 259 L C -0.484 176.253 176.870 -0.222 0.000 1.023 259 L CA -0.489 54.215 54.840 -0.227 0.000 0.812 259 L CB 1.610 43.568 42.059 -0.169 0.000 1.223 259 L HN 0.320 nan 8.230 nan 0.000 0.421 260 L N 2.130 123.221 121.223 -0.220 0.000 2.323 260 L HA 0.955 5.374 4.340 0.131 0.000 0.265 260 L C 0.286 177.082 176.870 -0.124 0.000 1.012 260 L CA -0.490 54.233 54.840 -0.195 0.000 0.820 260 L CB 2.258 44.153 42.059 -0.273 0.000 1.334 260 L HN 0.781 nan 8.230 nan 0.000 0.427 261 G N -0.215 108.534 108.800 -0.084 0.000 2.435 261 G HA2 0.333 4.371 3.960 0.131 0.000 0.296 261 G HA3 0.333 4.371 3.960 0.131 0.000 0.296 261 G C -0.766 174.119 174.900 -0.024 0.000 1.240 261 G CA -0.155 44.916 45.100 -0.048 0.000 0.872 261 G HN 0.539 nan 8.290 nan 0.000 0.480 262 K N -1.424 118.971 120.400 -0.009 0.000 3.478 262 K HA -0.369 4.030 4.320 0.131 0.000 0.200 262 K C 2.199 178.802 176.600 0.004 0.000 0.746 262 K CA 2.439 58.727 56.287 0.001 0.000 0.572 262 K CB -1.493 31.008 32.500 0.001 0.000 0.767 262 K HN 1.360 nan 8.250 nan 0.000 0.790 263 A N 0.792 123.608 122.820 -0.007 0.000 2.234 263 A HA -0.102 4.296 4.320 0.131 0.000 0.216 263 A C 1.750 179.337 177.584 0.006 0.000 1.167 263 A CA 1.587 53.619 52.037 -0.009 0.000 0.698 263 A CB -0.372 18.615 19.000 -0.022 0.000 0.779 263 A HN 0.378 nan 8.150 nan 0.000 0.475 264 L N 0.170 121.400 121.223 0.011 0.000 2.551 264 L HA -0.101 4.318 4.340 0.131 0.000 0.230 264 L C 2.035 178.923 176.870 0.030 0.000 1.163 264 L CA 2.126 56.980 54.840 0.023 0.000 0.826 264 L CB -0.247 41.817 42.059 0.010 0.000 0.943 264 L HN 0.536 nan 8.230 nan 0.000 0.452 265 S N -3.443 112.282 115.700 0.042 0.000 2.817 265 S HA 0.320 4.869 4.470 0.131 0.000 0.262 265 S C 1.260 175.927 174.600 0.111 0.000 1.051 265 S CA 0.160 58.404 58.200 0.073 0.000 1.185 265 S CB 0.067 63.344 63.200 0.129 0.000 1.152 265 S HN 0.497 nan 8.310 nan 0.000 0.653 266 G N 1.328 110.171 108.800 0.072 0.000 2.258 266 G HA2 0.081 4.120 3.960 0.131 0.000 0.274 266 G HA3 0.081 4.120 3.960 0.131 0.000 0.274 266 G C 1.321 176.309 174.900 0.145 0.000 1.021 266 G CA 0.583 45.744 45.100 0.101 0.000 0.798 266 G HN 1.979 nan 8.290 nan 0.000 0.507 267 G N -1.973 106.871 108.800 0.073 0.000 2.162 267 G HA2 -0.322 3.716 3.960 0.131 0.000 0.260 267 G HA3 -0.322 3.716 3.960 0.131 0.000 0.260 267 G C 0.540 175.421 174.900 -0.032 0.000 0.976 267 G CA 1.296 46.392 45.100 -0.007 0.000 0.655 267 G HN 1.119 nan 8.290 nan 0.000 0.533 268 H N -1.940 117.170 119.070 0.067 0.000 2.539 268 H HA 0.517 5.151 4.556 0.130 0.000 0.267 268 H C 0.197 175.642 175.328 0.196 0.000 0.982 268 H CA 1.245 57.357 56.048 0.106 0.000 1.146 268 H CB 0.283 30.104 29.762 0.099 0.000 1.382 268 H HN 0.570 nan 8.280 nan 0.000 0.577 269 Y N -1.009 119.345 120.300 0.090 0.000 2.598 269 Y HA 0.225 4.852 4.550 0.129 0.000 0.333 269 Y C -2.903 173.014 175.900 0.027 0.000 1.196 269 Y CA -2.572 55.561 58.100 0.055 0.000 1.145 269 Y CB 1.496 39.997 38.460 0.069 0.000 1.349 269 Y HN -0.162 nan 8.280 nan 0.000 0.469 270 P HA 0.481 nan 4.420 nan 0.000 0.281 270 P C -1.093 176.334 177.300 0.212 0.000 1.286 270 P CA 0.524 63.664 63.100 0.066 0.000 0.772 270 P CB 0.358 32.025 31.700 -0.055 0.000 0.862 271 I N 2.091 122.747 120.570 0.143 0.000 2.607 271 I HA 0.466 4.714 4.170 0.131 0.000 0.290 271 I C -0.158 175.984 176.117 0.041 0.000 1.129 271 I CA -0.526 60.841 61.300 0.112 0.000 1.042 271 I CB 2.454 40.514 38.000 0.100 0.000 1.242 271 I HN 0.319 nan 8.210 nan 0.000 0.421 272 S N 4.048 119.756 115.700 0.014 0.000 2.607 272 S HA 0.986 5.535 4.470 0.131 0.000 0.273 272 S C -1.147 173.423 174.600 -0.050 0.000 1.148 272 S CA -0.679 57.504 58.200 -0.029 0.000 0.833 272 S CB 2.648 65.825 63.200 -0.039 0.000 1.130 272 S HN 0.997 nan 8.310 nan 0.000 0.470 273 A N 0.699 123.463 122.820 -0.093 0.000 2.594 273 A HA 0.790 5.189 4.320 0.131 0.000 0.295 273 A C -1.462 176.024 177.584 -0.164 0.000 1.071 273 A CA -0.793 51.175 52.037 -0.115 0.000 0.685 273 A CB 1.008 19.936 19.000 -0.119 0.000 1.285 273 A HN 0.869 nan 8.150 nan 0.000 0.405 274 I N 1.382 121.858 120.570 -0.157 0.000 2.404 274 I HA 0.420 4.669 4.170 0.131 0.000 0.293 274 I C -0.848 175.134 176.117 -0.225 0.000 0.992 274 I CA -0.439 60.744 61.300 -0.196 0.000 1.149 274 I CB 1.638 39.547 38.000 -0.151 0.000 1.315 274 I HN 0.501 nan 8.210 nan 0.000 0.446 275 L N 6.263 127.278 121.223 -0.347 0.000 2.317 275 L HA 0.893 5.311 4.340 0.131 0.000 0.281 275 L C -0.188 176.418 176.870 -0.440 0.000 1.024 275 L CA -0.273 54.316 54.840 -0.419 0.000 0.810 275 L CB 1.722 43.367 42.059 -0.690 0.000 1.240 275 L HN 0.743 nan 8.230 nan 0.000 0.427 276 A N 2.469 125.180 122.820 -0.183 0.000 2.608 276 A HA 0.606 5.004 4.320 0.131 0.000 0.292 276 A C -1.378 176.298 177.584 0.155 0.000 1.066 276 A CA -0.863 51.163 52.037 -0.018 0.000 0.676 276 A CB 1.333 20.296 19.000 -0.062 0.000 1.277 276 A HN 0.584 nan 8.150 nan 0.000 0.413 277 N N 0.548 119.366 118.700 0.197 0.000 2.408 277 N HA 0.157 4.976 4.740 0.131 0.000 0.260 277 N C 0.076 175.641 175.510 0.092 0.000 1.242 277 N CA -0.367 52.763 53.050 0.133 0.000 0.959 277 N CB 0.581 39.126 38.487 0.097 0.000 1.201 277 N HN 0.632 nan 8.380 nan 0.000 0.511 278 D N 0.406 120.854 120.400 0.080 0.000 2.133 278 D HA -0.178 4.540 4.640 0.131 0.000 0.195 278 D C 1.169 177.528 176.300 0.099 0.000 0.997 278 D CA 1.228 55.274 54.000 0.077 0.000 0.840 278 D CB -0.210 40.628 40.800 0.064 0.000 0.947 278 D HN 0.641 nan 8.370 nan 0.000 0.452 279 D N 0.507 120.975 120.400 0.113 0.000 2.221 279 D HA -0.122 4.597 4.640 0.131 0.000 0.204 279 D C 1.973 178.420 176.300 0.246 0.000 0.982 279 D CA 0.707 54.807 54.000 0.166 0.000 0.857 279 D CB -0.199 40.707 40.800 0.176 0.000 0.934 279 D HN 0.192 nan 8.370 nan 0.000 0.475 280 V N 0.415 120.426 119.914 0.162 0.000 2.581 280 V HA -0.069 4.129 4.120 0.131 0.000 0.240 280 V C 2.465 178.638 176.094 0.132 0.000 1.054 280 V CA 0.858 63.240 62.300 0.136 0.000 1.076 280 V CB -0.309 31.469 31.823 -0.075 0.000 0.748 280 V HN 0.048 nan 8.190 nan 0.000 0.474 281 M N -0.040 119.609 119.600 0.083 0.000 2.296 281 M HA 0.032 4.590 4.480 0.131 0.000 0.265 281 M C 1.646 177.992 176.300 0.076 0.000 1.064 281 M CA 1.726 57.063 55.300 0.062 0.000 1.109 281 M CB -0.494 32.130 32.600 0.040 0.000 1.396 281 M HN 0.206 nan 8.290 nan 0.000 0.430 282 L N -1.247 120.031 121.223 0.091 0.000 2.610 282 L HA -0.049 4.369 4.340 0.131 0.000 0.232 282 L C 1.892 178.815 176.870 0.087 0.000 1.149 282 L CA -0.251 54.636 54.840 0.080 0.000 0.872 282 L CB -0.424 41.680 42.059 0.075 0.000 0.992 282 L HN 0.094 nan 8.230 nan 0.000 0.447 283 V N 0.066 120.049 119.914 0.116 0.000 2.427 283 V HA -0.166 4.033 4.120 0.131 0.000 0.248 283 V C 1.306 177.456 176.094 0.094 0.000 1.051 283 V CA 0.850 63.224 62.300 0.124 0.000 1.048 283 V CB -0.110 31.826 31.823 0.189 0.000 0.666 283 V HN 0.233 nan 8.190 nan 0.000 0.456 284 L N 2.109 123.378 121.223 0.077 0.000 2.433 284 L HA 0.157 4.575 4.340 0.131 0.000 0.275 284 L C 0.265 177.157 176.870 0.038 0.000 1.128 284 L CA 0.272 55.143 54.840 0.051 0.000 0.875 284 L CB 0.178 42.257 42.059 0.033 0.000 1.171 284 L HN 0.127 nan 8.230 nan 0.000 0.463 285 K N 4.240 124.660 120.400 0.033 0.000 2.118 285 K HA 0.534 4.932 4.320 0.131 0.000 0.254 285 K C -2.116 174.489 176.600 0.008 0.000 0.961 285 K CA -1.967 54.335 56.287 0.025 0.000 0.876 285 K CB 0.806 33.325 32.500 0.031 0.000 1.077 285 K HN 0.171 nan 8.250 nan 0.000 0.440 286 P HA -0.048 nan 4.420 nan 0.000 0.276 286 P C 0.897 178.195 177.300 -0.004 0.000 1.264 286 P CA 0.681 63.766 63.100 -0.024 0.000 0.815 286 P CB 0.241 31.931 31.700 -0.015 0.000 1.121 287 G N -1.527 107.272 108.800 -0.001 0.000 2.507 287 G HA2 -0.319 3.719 3.960 0.131 0.000 0.240 287 G HA3 -0.319 3.719 3.960 0.131 0.000 0.240 287 G C 0.048 175.044 174.900 0.160 0.000 1.119 287 G CA 0.234 45.409 45.100 0.125 0.000 0.664 287 G HN 0.645 nan 8.290 nan 0.000 0.516 288 E N 2.036 122.266 120.200 0.050 0.000 2.026 288 E HA 0.202 4.631 4.350 0.131 0.000 0.249 288 E C -0.091 176.521 176.600 0.021 0.000 1.273 288 E CA -0.043 56.383 56.400 0.043 0.000 0.991 288 E CB -0.179 29.531 29.700 0.016 0.000 1.076 288 E HN 0.611 nan 8.360 nan 0.000 0.438 289 H N 1.093 120.152 119.070 -0.017 0.000 2.690 289 H HA 0.245 4.880 4.556 0.132 0.000 0.314 289 H C 0.755 176.075 175.328 -0.014 0.000 1.069 289 H CA 0.439 56.473 56.048 -0.024 0.000 1.436 289 H CB 1.125 30.870 29.762 -0.029 0.000 1.462 289 H HN 0.522 nan 8.280 nan 0.000 0.511 290 G N 1.324 110.127 108.800 0.006 0.000 2.671 290 G HA2 0.246 4.284 3.960 0.131 0.000 0.275 290 G HA3 0.246 4.284 3.960 0.131 0.000 0.275 290 G C -0.290 174.640 174.900 0.049 0.000 1.368 290 G CA -0.714 44.398 45.100 0.021 0.000 1.044 290 G HN 0.633 nan 8.290 nan 0.000 0.543 291 S N -1.574 114.157 115.700 0.052 0.000 2.563 291 S HA 0.093 4.642 4.470 0.131 0.000 0.284 291 S C 1.800 176.458 174.600 0.096 0.000 1.331 291 S CA 0.465 58.718 58.200 0.089 0.000 1.047 291 S CB 0.486 63.748 63.200 0.103 0.000 0.859 291 S HN 0.484 nan 8.310 nan 0.000 0.514 292 T N 3.965 118.597 114.554 0.129 0.000 2.759 292 T HA -0.116 4.312 4.350 0.131 0.000 0.269 292 T C 0.904 175.614 174.700 0.017 0.000 1.042 292 T CA 1.841 63.977 62.100 0.059 0.000 1.140 292 T CB -0.457 68.445 68.868 0.056 0.000 0.864 292 T HN 0.747 nan 8.240 nan 0.000 0.455 293 Y N 0.906 121.230 120.300 0.040 0.000 2.544 293 Y HA 0.327 4.955 4.550 0.130 0.000 0.286 293 Y C 1.817 177.759 175.900 0.070 0.000 1.141 293 Y CA -0.781 57.363 58.100 0.074 0.000 1.299 293 Y CB -0.440 38.085 38.460 0.108 0.000 1.030 293 Y HN 0.136 nan 8.280 nan 0.000 0.543 294 G N 0.065 108.964 108.800 0.164 0.000 2.254 294 G HA2 0.319 4.357 3.960 0.131 0.000 0.253 294 G HA3 0.319 4.357 3.960 0.131 0.000 0.253 294 G C 1.089 176.010 174.900 0.035 0.000 1.246 294 G CA 0.399 45.551 45.100 0.087 0.000 0.946 294 G HN 0.642 nan 8.290 nan 0.000 0.474 295 G N 1.838 110.656 108.800 0.031 0.000 2.143 295 G HA2 -0.295 3.743 3.960 0.131 0.000 0.248 295 G HA3 -0.295 3.743 3.960 0.131 0.000 0.248 295 G C 0.449 175.341 174.900 -0.013 0.000 0.991 295 G CA 0.352 45.452 45.100 -0.002 0.000 0.689 295 G HN 1.454 nan 8.290 nan 0.000 0.522 296 N N -0.039 118.659 118.700 -0.003 0.000 2.453 296 N HA 0.471 5.289 4.740 0.131 0.000 0.253 296 N C -0.940 174.533 175.510 -0.062 0.000 1.252 296 N CA -0.868 52.164 53.050 -0.029 0.000 0.917 296 N CB 0.815 39.303 38.487 0.001 0.000 1.117 296 N HN 0.064 nan 8.380 nan 0.000 0.442 297 P HA -0.136 nan 4.420 nan 0.000 0.217 297 P C 1.358 178.597 177.300 -0.102 0.000 1.150 297 P CA 0.510 63.579 63.100 -0.052 0.000 0.832 297 P CB 0.090 31.775 31.700 -0.024 0.000 0.787 298 L N -0.075 121.066 121.223 -0.136 0.000 2.027 298 L HA -0.044 4.374 4.340 0.131 0.000 0.206 298 L C 2.244 178.884 176.870 -0.384 0.000 1.074 298 L CA 2.036 56.752 54.840 -0.208 0.000 0.745 298 L CB -1.661 40.303 42.059 -0.159 0.000 0.898 298 L HN -0.111 nan 8.230 nan 0.000 0.433 299 A N -0.525 121.959 122.820 -0.562 0.000 1.902 299 A HA -0.073 4.326 4.320 0.131 0.000 0.217 299 A C 2.456 179.892 177.584 -0.246 0.000 1.181 299 A CA 1.736 53.427 52.037 -0.577 0.000 0.623 299 A CB -1.157 17.562 19.000 -0.467 0.000 0.818 299 A HN 0.558 nan 8.150 nan 0.000 0.443 300 A N -0.080 122.642 122.820 -0.163 0.000 1.940 300 A HA 0.097 4.495 4.320 0.131 0.000 0.219 300 A C 2.486 180.009 177.584 -0.101 0.000 1.176 300 A CA 2.259 54.241 52.037 -0.092 0.000 0.631 300 A CB -0.965 18.002 19.000 -0.055 0.000 0.814 300 A HN 1.038 nan 8.150 nan 0.000 0.446 301 A N -0.125 122.623 122.820 -0.120 0.000 1.873 301 A HA -0.038 4.361 4.320 0.131 0.000 0.215 301 A C 2.125 179.627 177.584 -0.136 0.000 1.186 301 A CA 1.428 53.394 52.037 -0.118 0.000 0.616 301 A CB -0.598 18.340 19.000 -0.104 0.000 0.823 301 A HN 0.480 nan 8.150 nan 0.000 0.442 302 I N -0.712 119.772 120.570 -0.144 0.000 2.208 302 I HA -0.330 3.918 4.170 0.131 0.000 0.245 302 I C 2.724 178.774 176.117 -0.112 0.000 1.097 302 I CA 1.319 62.541 61.300 -0.130 0.000 1.363 302 I CB -0.468 37.467 38.000 -0.109 0.000 1.051 302 I HN 0.577 nan 8.210 nan 0.000 0.413 303 C N 0.606 119.849 119.300 -0.096 0.000 2.413 303 C HA -0.151 4.387 4.460 0.131 0.000 0.277 303 C C 2.909 177.839 174.990 -0.100 0.000 1.228 303 C CA 1.260 60.242 59.018 -0.059 0.000 1.731 303 C CB -0.737 26.987 27.740 -0.026 0.000 2.042 303 C HN 0.380 nan 8.230 nan 0.000 0.468 304 V N 0.665 120.472 119.914 -0.178 0.000 2.343 304 V HA -0.168 4.031 4.120 0.131 0.000 0.247 304 V C 2.531 178.408 176.094 -0.362 0.000 1.051 304 V CA 2.456 64.521 62.300 -0.393 0.000 1.036 304 V CB -0.949 30.590 31.823 -0.472 0.000 0.654 304 V HN 0.585 nan 8.190 nan 0.000 0.451 305 E N 0.741 120.796 120.200 -0.241 0.000 2.072 305 E HA -0.121 4.308 4.350 0.131 0.000 0.191 305 E C 2.181 178.669 176.600 -0.187 0.000 0.985 305 E CA 1.480 57.757 56.400 -0.206 0.000 0.801 305 E CB -0.563 29.032 29.700 -0.174 0.000 0.750 305 E HN 0.492 nan 8.360 nan 0.000 0.452 306 A N 0.330 123.056 122.820 -0.156 0.000 1.917 306 A HA -0.180 4.219 4.320 0.131 0.000 0.219 306 A C 2.292 179.817 177.584 -0.098 0.000 1.182 306 A CA 1.651 53.610 52.037 -0.129 0.000 0.633 306 A CB -0.750 18.209 19.000 -0.067 0.000 0.819 306 A HN 0.340 nan 8.150 nan 0.000 0.448 307 L N -1.241 119.950 121.223 -0.055 0.000 2.131 307 L HA -0.105 4.313 4.340 0.131 0.000 0.206 307 L C 2.536 179.404 176.870 -0.003 0.000 1.087 307 L CA 1.303 56.155 54.840 0.020 0.000 0.767 307 L CB -0.322 41.841 42.059 0.174 0.000 0.917 307 L HN 0.306 nan 8.230 nan 0.000 0.441 308 K N -0.272 120.085 120.400 -0.073 0.000 2.032 308 K HA -0.177 4.221 4.320 0.131 0.000 0.209 308 K C 2.042 178.595 176.600 -0.077 0.000 1.048 308 K CA 1.459 57.706 56.287 -0.066 0.000 0.927 308 K CB -0.319 32.100 32.500 -0.135 0.000 0.712 308 K HN 0.064 nan 8.250 nan 0.000 0.441 309 V N 1.468 121.301 119.914 -0.134 0.000 2.287 309 V HA -0.258 3.941 4.120 0.131 0.000 0.248 309 V C 2.193 178.219 176.094 -0.114 0.000 1.053 309 V CA 1.502 63.698 62.300 -0.173 0.000 1.027 309 V CB -0.393 31.186 31.823 -0.406 0.000 0.646 309 V HN 0.259 nan 8.190 nan 0.000 0.447 310 L N -0.613 120.551 121.223 -0.098 0.000 2.043 310 L HA -0.184 4.235 4.340 0.131 0.000 0.212 310 L C 2.057 178.896 176.870 -0.051 0.000 1.075 310 L CA 2.034 56.834 54.840 -0.065 0.000 0.752 310 L CB -0.412 41.619 42.059 -0.047 0.000 0.891 310 L HN 0.252 nan 8.230 nan 0.000 0.432 311 I N -1.404 119.139 120.570 -0.045 0.000 2.339 311 I HA -0.168 4.080 4.170 0.131 0.000 0.245 311 I C 1.952 178.048 176.117 -0.034 0.000 1.096 311 I CA 0.543 61.817 61.300 -0.045 0.000 1.408 311 I CB -0.384 37.593 38.000 -0.038 0.000 1.092 311 I HN 0.245 nan 8.210 nan 0.000 0.423 312 N N 1.234 119.918 118.700 -0.026 0.000 2.120 312 N HA -0.181 4.637 4.740 0.131 0.000 0.188 312 N C 1.340 176.847 175.510 -0.006 0.000 1.024 312 N CA 1.308 54.349 53.050 -0.015 0.000 0.852 312 N CB -0.320 38.161 38.487 -0.011 0.000 1.003 312 N HN 0.450 nan 8.380 nan 0.000 0.424 313 E N 0.850 121.048 120.200 -0.003 0.000 2.476 313 E HA 0.069 4.498 4.350 0.131 0.000 0.191 313 E C -0.377 176.221 176.600 -0.003 0.000 1.064 313 E CA -0.074 56.333 56.400 0.011 0.000 0.866 313 E CB 0.013 29.737 29.700 0.039 0.000 0.952 313 E HN 0.289 nan 8.360 nan 0.000 0.492 314 K N 0.498 120.888 120.400 -0.017 0.000 3.077 314 K HA -0.218 4.181 4.320 0.131 0.000 0.264 314 K C 0.730 177.315 176.600 -0.025 0.000 1.008 314 K CA 0.186 56.459 56.287 -0.024 0.000 0.740 314 K CB -1.913 30.577 32.500 -0.017 0.000 1.273 314 K HN 0.278 nan 8.250 nan 0.000 0.477 315 L N -0.992 120.214 121.223 -0.030 0.000 2.201 315 L HA -0.193 4.225 4.340 0.131 0.000 0.212 315 L C 2.557 179.403 176.870 -0.041 0.000 1.105 315 L CA 1.193 56.012 54.840 -0.034 0.000 0.775 315 L CB -0.331 41.705 42.059 -0.037 0.000 0.913 315 L HN 0.483 nan 8.230 nan 0.000 0.440 316 C N 0.217 119.491 119.300 -0.045 0.000 2.446 316 C HA -0.125 4.414 4.460 0.131 0.000 0.277 316 C C 2.666 177.638 174.990 -0.030 0.000 1.275 316 C CA 0.760 59.750 59.018 -0.047 0.000 1.727 316 C CB -0.558 27.140 27.740 -0.071 0.000 2.010 316 C HN 0.526 nan 8.230 nan 0.000 0.486 317 E N 1.014 121.197 120.200 -0.028 0.000 2.072 317 E HA -0.119 4.310 4.350 0.131 0.000 0.190 317 E C 1.877 178.472 176.600 -0.008 0.000 0.982 317 E CA 0.885 57.277 56.400 -0.013 0.000 0.803 317 E CB -0.469 29.223 29.700 -0.013 0.000 0.755 317 E HN 0.526 nan 8.360 nan 0.000 0.453 318 N N 0.748 119.437 118.700 -0.017 0.000 2.036 318 N HA -0.220 4.599 4.740 0.131 0.000 0.195 318 N C 1.640 177.134 175.510 -0.027 0.000 1.037 318 N CA 1.952 54.989 53.050 -0.021 0.000 0.855 318 N CB -0.461 38.008 38.487 -0.029 0.000 1.033 318 N HN 0.190 nan 8.380 nan 0.000 0.423 319 A N 0.050 122.849 122.820 -0.035 0.000 1.892 319 A HA -0.211 4.187 4.320 0.131 0.000 0.218 319 A C 2.102 179.683 177.584 -0.004 0.000 1.188 319 A CA 2.196 54.210 52.037 -0.038 0.000 0.631 319 A CB -1.108 17.868 19.000 -0.040 0.000 0.822 319 A HN 0.463 nan 8.150 nan 0.000 0.447 320 D N -0.752 119.659 120.400 0.018 0.000 2.117 320 D HA -0.107 4.611 4.640 0.131 0.000 0.197 320 D C 2.047 178.369 176.300 0.037 0.000 0.987 320 D CA 1.388 55.416 54.000 0.048 0.000 0.829 320 D CB -0.103 40.736 40.800 0.065 0.000 0.961 320 D HN 0.480 nan 8.370 nan 0.000 0.460 321 K N -0.382 120.032 120.400 0.024 0.000 2.031 321 K HA 0.001 4.399 4.320 0.131 0.000 0.205 321 K C 2.200 178.818 176.600 0.029 0.000 1.049 321 K CA 0.666 56.968 56.287 0.025 0.000 0.939 321 K CB -0.055 32.456 32.500 0.018 0.000 0.717 321 K HN 0.224 nan 8.250 nan 0.000 0.438 322 L N -0.164 121.070 121.223 0.017 0.000 2.418 322 L HA 0.021 4.439 4.340 0.131 0.000 0.218 322 L C 2.356 179.262 176.870 0.060 0.000 1.125 322 L CA 0.496 55.352 54.840 0.026 0.000 0.835 322 L CB -0.583 41.464 42.059 -0.019 0.000 0.953 322 L HN 0.278 nan 8.230 nan 0.000 0.454 323 G N 0.441 109.269 108.800 0.045 0.000 2.505 323 G HA2 -0.229 3.809 3.960 0.131 0.000 0.214 323 G HA3 -0.229 3.809 3.960 0.131 0.000 0.214 323 G C 1.807 176.786 174.900 0.132 0.000 1.237 323 G CA 0.849 45.996 45.100 0.079 0.000 0.802 323 G HN 0.383 nan 8.290 nan 0.000 0.549 324 A N 1.798 124.667 122.820 0.082 0.000 1.903 324 A HA -0.026 4.373 4.320 0.131 0.000 0.219 324 A C 0.824 178.453 177.584 0.075 0.000 1.191 324 A CA 2.437 54.514 52.037 0.067 0.000 0.638 324 A CB -1.447 17.578 19.000 0.042 0.000 0.823 324 A HN 0.398 nan 8.150 nan 0.000 0.451 325 P HA -0.209 nan 4.420 nan 0.000 0.210 325 P C 1.541 178.900 177.300 0.099 0.000 1.185 325 P CA 1.342 64.490 63.100 0.079 0.000 0.924 325 P CB -0.303 31.450 31.700 0.088 0.000 0.786 326 F N 0.032 119.987 119.950 0.007 0.000 2.082 326 F HA -0.275 4.330 4.527 0.130 0.000 0.298 326 F C 2.064 177.872 175.800 0.013 0.000 1.091 326 F CA 1.649 59.655 58.000 0.011 0.000 1.230 326 F CB -1.174 37.832 39.000 0.010 0.000 0.983 326 F HN -0.204 nan 8.300 nan 0.000 0.485 327 L N 0.249 121.481 121.223 0.016 0.000 2.056 327 L HA -0.156 4.263 4.340 0.131 0.000 0.207 327 L C 2.476 179.276 176.870 -0.116 0.000 1.078 327 L CA 2.039 56.828 54.840 -0.085 0.000 0.749 327 L CB -1.059 41.031 42.059 0.052 0.000 0.901 327 L HN 0.358 nan 8.230 nan 0.000 0.433 328 Q N 0.316 120.084 119.800 -0.054 0.000 1.993 328 Q HA -0.277 4.142 4.340 0.131 0.000 0.202 328 Q C 2.056 178.011 176.000 -0.075 0.000 0.984 328 Q CA 2.400 58.175 55.803 -0.046 0.000 0.837 328 Q CB -0.748 27.982 28.738 -0.013 0.000 0.902 328 Q HN 0.660 nan 8.270 nan 0.000 0.423 329 N N -0.630 118.021 118.700 -0.082 0.000 2.137 329 N HA -0.201 4.618 4.740 0.131 0.000 0.190 329 N C 1.580 177.005 175.510 -0.142 0.000 1.017 329 N CA 1.632 54.629 53.050 -0.089 0.000 0.859 329 N CB -0.517 37.933 38.487 -0.062 0.000 1.002 329 N HN 0.353 nan 8.380 nan 0.000 0.428 330 L N 0.518 121.586 121.223 -0.257 0.000 2.056 330 L HA 0.023 4.441 4.340 0.131 0.000 0.207 330 L C 2.109 178.884 176.870 -0.158 0.000 1.078 330 L CA 1.623 56.297 54.840 -0.277 0.000 0.749 330 L CB -0.540 41.217 42.059 -0.504 0.000 0.901 330 L HN 0.123 nan 8.230 nan 0.000 0.433 331 K N -0.733 119.588 120.400 -0.133 0.000 2.063 331 K HA -0.195 4.203 4.320 0.131 0.000 0.208 331 K C 2.071 178.636 176.600 -0.059 0.000 1.048 331 K CA 1.478 57.715 56.287 -0.083 0.000 0.928 331 K CB -0.106 32.356 32.500 -0.063 0.000 0.713 331 K HN 0.273 nan 8.250 nan 0.000 0.442 332 E N 1.018 121.184 120.200 -0.057 0.000 2.007 332 E HA -0.196 4.233 4.350 0.131 0.000 0.194 332 E C 1.952 178.534 176.600 -0.031 0.000 0.999 332 E CA 1.409 57.786 56.400 -0.037 0.000 0.811 332 E CB -0.196 29.485 29.700 -0.032 0.000 0.762 332 E HN 0.359 nan 8.360 nan 0.000 0.450 333 Q N -0.202 119.575 119.800 -0.038 0.000 2.508 333 Q HA -0.067 4.351 4.340 0.131 0.000 0.214 333 Q C 1.558 177.553 176.000 -0.009 0.000 0.979 333 Q CA 0.537 56.328 55.803 -0.021 0.000 0.911 333 Q CB 0.071 28.794 28.738 -0.024 0.000 0.969 333 Q HN 0.245 nan 8.270 nan 0.000 0.504 334 L N -0.079 121.133 121.223 -0.018 0.000 3.016 334 L HA 0.104 4.522 4.340 0.131 0.000 0.267 334 L C 1.676 178.544 176.870 -0.004 0.000 1.182 334 L CA -0.126 54.713 54.840 -0.002 0.000 0.997 334 L CB 0.186 42.239 42.059 -0.010 0.000 1.354 334 L HN 0.104 nan 8.230 nan 0.000 0.569 335 K N -0.696 119.698 120.400 -0.011 0.000 2.211 335 K HA -0.136 4.263 4.320 0.131 0.000 0.204 335 K C 0.202 176.802 176.600 -0.000 0.000 1.047 335 K CA 1.419 57.700 56.287 -0.010 0.000 0.935 335 K CB -0.033 32.461 32.500 -0.011 0.000 0.728 335 K HN 0.184 nan 8.250 nan 0.000 0.452 336 D N 1.193 121.598 120.400 0.008 0.000 2.525 336 D HA 0.041 4.759 4.640 0.131 0.000 0.229 336 D C -0.581 175.734 176.300 0.025 0.000 1.202 336 D CA 0.067 54.075 54.000 0.014 0.000 0.828 336 D CB 0.828 41.635 40.800 0.012 0.000 1.008 336 D HN 0.139 nan 8.370 nan 0.000 0.493 337 S N 0.546 116.265 115.700 0.033 0.000 2.537 337 S HA 0.140 4.688 4.470 0.131 0.000 0.275 337 S C 1.155 175.789 174.600 0.057 0.000 1.272 337 S CA -0.484 57.750 58.200 0.057 0.000 1.050 337 S CB 1.989 65.236 63.200 0.077 0.000 0.961 337 S HN -0.022 nan 8.310 nan 0.000 0.496 338 K N 2.795 123.236 120.400 0.068 0.000 2.228 338 K HA 0.009 4.408 4.320 0.131 0.000 0.202 338 K C 1.551 178.202 176.600 0.085 0.000 1.051 338 K CA 1.357 57.681 56.287 0.062 0.000 0.960 338 K CB -0.071 32.462 32.500 0.054 0.000 0.743 338 K HN 0.691 nan 8.250 nan 0.000 0.458 339 V N -2.044 117.948 119.914 0.129 0.000 2.992 339 V HA 0.122 4.321 4.120 0.131 0.000 0.250 339 V C 0.931 177.174 176.094 0.247 0.000 1.090 339 V CA -0.239 62.172 62.300 0.185 0.000 1.101 339 V CB 0.233 32.179 31.823 0.205 0.000 0.743 339 V HN -0.196 nan 8.190 nan 0.000 0.468 340 V N 2.059 122.071 119.914 0.164 0.000 2.572 340 V HA 0.256 4.454 4.120 0.131 0.000 0.291 340 V C 1.530 177.603 176.094 -0.035 0.000 1.039 340 V CA 0.774 63.069 62.300 -0.010 0.000 1.055 340 V CB 0.940 32.726 31.823 -0.061 0.000 0.969 340 V HN 0.633 nan 8.190 nan 0.000 0.482 341 R N 3.655 124.098 120.500 -0.094 0.000 2.103 341 R HA 0.253 4.672 4.340 0.131 0.000 0.212 341 R C 0.626 176.879 176.300 -0.079 0.000 1.107 341 R CA 0.863 56.927 56.100 -0.060 0.000 1.025 341 R CB 0.381 30.655 30.300 -0.044 0.000 0.929 341 R HN 0.817 nan 8.270 nan 0.000 0.456 342 E N -0.952 119.175 120.200 -0.122 0.000 2.388 342 E HA 0.299 4.728 4.350 0.131 0.000 0.280 342 E C -1.865 174.662 176.600 -0.121 0.000 1.019 342 E CA -0.836 55.506 56.400 -0.096 0.000 0.806 342 E CB 2.174 31.835 29.700 -0.064 0.000 1.246 342 E HN -0.048 nan 8.360 nan 0.000 0.443 343 V N 3.774 123.636 119.914 -0.087 0.000 2.407 343 V HA 0.536 4.734 4.120 0.131 0.000 0.291 343 V C -0.329 175.742 176.094 -0.038 0.000 1.018 343 V CA -0.521 61.731 62.300 -0.079 0.000 0.842 343 V CB 1.347 33.116 31.823 -0.090 0.000 0.996 343 V HN 0.564 nan 8.190 nan 0.000 0.426 344 R N 2.733 123.224 120.500 -0.015 0.000 2.873 344 R HA 0.947 5.365 4.340 0.131 0.000 0.264 344 R C -0.007 176.317 176.300 0.040 0.000 1.026 344 R CA -0.749 55.360 56.100 0.015 0.000 1.002 344 R CB 2.359 32.673 30.300 0.023 0.000 1.174 344 R HN 0.882 nan 8.270 nan 0.000 0.488 345 G N 0.429 109.261 108.800 0.053 0.000 2.316 345 G HA2 0.313 4.351 3.960 0.131 0.000 0.296 345 G HA3 0.313 4.351 3.960 0.131 0.000 0.296 345 G C -1.958 172.979 174.900 0.062 0.000 1.399 345 G CA -0.786 44.355 45.100 0.067 0.000 0.833 345 G HN 0.450 nan 8.290 nan 0.000 0.565 346 K N -0.152 120.282 120.400 0.057 0.000 2.550 346 K HA 0.574 4.973 4.320 0.131 0.000 0.252 346 K C 0.758 177.376 176.600 0.030 0.000 0.943 346 K CA 0.609 56.913 56.287 0.028 0.000 0.806 346 K CB 1.444 33.956 32.500 0.020 0.000 1.289 346 K HN 2.411 nan 8.250 nan 0.000 0.435 347 G N 2.777 111.591 108.800 0.024 0.000 2.596 347 G HA2 -0.318 3.721 3.960 0.131 0.000 0.295 347 G HA3 -0.318 3.721 3.960 0.131 0.000 0.295 347 G C 0.199 175.107 174.900 0.013 0.000 1.240 347 G CA 0.295 45.413 45.100 0.030 0.000 0.985 347 G HN 0.569 nan 8.290 nan 0.000 0.555 348 L N 0.160 121.364 121.223 -0.032 0.000 2.783 348 L HA 0.393 4.811 4.340 0.131 0.000 0.236 348 L C 0.566 177.387 176.870 -0.082 0.000 1.225 348 L CA -0.242 54.538 54.840 -0.099 0.000 1.026 348 L CB 0.153 42.103 42.059 -0.182 0.000 1.314 348 L HN 0.358 nan 8.230 nan 0.000 0.489 349 L N 0.501 121.715 121.223 -0.015 0.000 2.321 349 L HA 0.425 4.844 4.340 0.131 0.000 0.272 349 L C -0.434 176.460 176.870 0.040 0.000 1.050 349 L CA -0.025 54.817 54.840 0.003 0.000 0.893 349 L CB 0.278 42.350 42.059 0.022 0.000 1.272 349 L HN 0.053 nan 8.230 nan 0.000 0.435 350 C N 2.675 122.007 119.300 0.052 0.000 2.973 350 C HA 1.035 5.574 4.460 0.131 0.000 0.329 350 C C 0.168 175.212 174.990 0.090 0.000 1.327 350 C CA -0.384 58.693 59.018 0.098 0.000 1.632 350 C CB 1.337 29.192 27.740 0.192 0.000 2.098 350 C HN 0.972 nan 8.230 nan 0.000 0.469 351 A N 0.381 123.248 122.820 0.078 0.000 2.601 351 A HA 0.858 5.257 4.320 0.131 0.000 0.291 351 A C -1.849 175.735 177.584 0.000 0.000 1.075 351 A CA -0.343 51.727 52.037 0.055 0.000 0.671 351 A CB 0.737 19.765 19.000 0.047 0.000 1.277 351 A HN 0.744 nan 8.150 nan 0.000 0.417 352 I N 1.040 121.583 120.570 -0.046 0.000 2.466 352 I HA 0.370 4.618 4.170 0.131 0.000 0.289 352 I C -0.191 175.721 176.117 -0.342 0.000 1.026 352 I CA -0.222 60.937 61.300 -0.235 0.000 1.078 352 I CB 2.001 39.802 38.000 -0.332 0.000 1.249 352 I HN 0.819 nan 8.210 nan 0.000 0.429 353 E N 6.073 126.078 120.200 -0.325 0.000 2.197 353 E HA 0.485 4.913 4.350 0.131 0.000 0.281 353 E C -1.430 174.960 176.600 -0.350 0.000 0.995 353 E CA -0.476 55.801 56.400 -0.206 0.000 0.808 353 E CB 1.127 30.784 29.700 -0.071 0.000 1.093 353 E HN 0.302 nan 8.360 nan 0.000 0.394 354 F N 2.010 121.972 119.950 0.020 0.000 2.457 354 F HA 0.373 4.979 4.527 0.131 0.000 0.330 354 F C 0.586 176.386 175.800 0.000 0.000 1.069 354 F CA -0.870 57.130 58.000 -0.000 0.000 1.009 354 F CB 1.043 40.026 39.000 -0.029 0.000 1.276 354 F HN 0.191 nan 8.300 nan 0.000 0.492 355 K N 2.304 122.832 120.400 0.214 0.000 2.206 355 K HA 0.117 4.515 4.320 0.131 0.000 0.268 355 K C 0.277 176.939 176.600 0.103 0.000 1.111 355 K CA -0.212 56.143 56.287 0.114 0.000 0.955 355 K CB 0.173 32.722 32.500 0.081 0.000 1.406 355 K HN 0.566 nan 8.250 nan 0.000 0.427 356 N N 1.596 120.351 118.700 0.092 0.000 2.635 356 N HA -0.184 4.634 4.740 0.131 0.000 0.191 356 N C 0.363 175.902 175.510 0.048 0.000 1.155 356 N CA 0.737 53.827 53.050 0.067 0.000 0.927 356 N CB 0.160 38.689 38.487 0.070 0.000 0.976 356 N HN 0.357 nan 8.380 nan 0.000 0.448 357 D N 0.785 121.212 120.400 0.046 0.000 2.144 357 D HA 0.009 4.728 4.640 0.131 0.000 0.200 357 D C 2.020 178.345 176.300 0.042 0.000 0.978 357 D CA 0.682 54.705 54.000 0.038 0.000 0.833 357 D CB 0.206 41.025 40.800 0.032 0.000 0.961 357 D HN 0.371 nan 8.370 nan 0.000 0.470 358 L N -0.362 120.891 121.223 0.051 0.000 2.286 358 L HA 0.129 4.547 4.340 0.131 0.000 0.203 358 L C 0.901 177.808 176.870 0.061 0.000 1.068 358 L CA 0.183 55.058 54.840 0.058 0.000 0.811 358 L CB -0.050 42.051 42.059 0.069 0.000 0.989 358 L HN -0.158 nan 8.230 nan 0.000 0.467 359 V N -3.307 116.624 119.914 0.028 0.000 2.960 359 V HA 0.445 4.644 4.120 0.131 0.000 0.315 359 V C -0.459 175.606 176.094 -0.049 0.000 1.087 359 V CA -0.996 61.289 62.300 -0.026 0.000 0.982 359 V CB 1.984 33.665 31.823 -0.236 0.000 1.039 359 V HN 0.124 nan 8.190 nan 0.000 0.437 360 N N 1.697 120.379 118.700 -0.030 0.000 2.406 360 N HA 0.204 5.023 4.740 0.131 0.000 0.251 360 N C 0.733 176.192 175.510 -0.086 0.000 1.069 360 N CA -0.004 53.051 53.050 0.009 0.000 0.947 360 N CB 1.755 40.301 38.487 0.098 0.000 1.111 360 N HN 0.608 nan 8.380 nan 0.000 0.497 361 V N 4.706 124.594 119.914 -0.044 0.000 2.407 361 V HA -0.173 4.026 4.120 0.131 0.000 0.248 361 V C 2.065 178.143 176.094 -0.026 0.000 1.055 361 V CA 1.279 63.515 62.300 -0.106 0.000 1.049 361 V CB -0.636 31.221 31.823 0.057 0.000 0.662 361 V HN 0.756 nan 8.190 nan 0.000 0.455 362 W N 1.229 122.492 121.300 -0.062 0.000 2.338 362 W HA -0.201 4.537 4.660 0.129 0.000 0.304 362 W C 2.038 178.540 176.519 -0.028 0.000 1.212 362 W CA 2.089 59.423 57.345 -0.019 0.000 1.264 362 W CB -0.252 29.212 29.460 0.007 0.000 1.142 362 W HN 0.376 nan 8.180 nan 0.000 0.512 363 D N 0.621 121.079 120.400 0.097 0.000 2.144 363 D HA -0.176 4.543 4.640 0.131 0.000 0.200 363 D C 2.164 178.415 176.300 -0.081 0.000 0.978 363 D CA 1.724 55.758 54.000 0.057 0.000 0.833 363 D CB -0.439 40.505 40.800 0.239 0.000 0.961 363 D HN 0.292 nan 8.370 nan 0.000 0.470 364 I N 0.820 121.170 120.570 -0.367 0.000 2.264 364 I HA -0.284 3.964 4.170 0.131 0.000 0.248 364 I C 2.528 178.439 176.117 -0.344 0.000 1.111 364 I CA 0.675 61.601 61.300 -0.624 0.000 1.382 364 I CB -0.293 37.115 38.000 -0.986 0.000 1.060 364 I HN 0.075 nan 8.210 nan 0.000 0.418 365 C N 0.595 119.767 119.300 -0.213 0.000 2.440 365 C HA -0.090 4.449 4.460 0.131 0.000 0.278 365 C C 2.730 177.606 174.990 -0.190 0.000 1.295 365 C CA 0.439 59.391 59.018 -0.110 0.000 1.738 365 C CB -0.874 26.688 27.740 -0.298 0.000 1.987 365 C HN 0.458 nan 8.230 nan 0.000 0.492 366 L N 0.642 121.670 121.223 -0.324 0.000 2.083 366 L HA -0.143 4.275 4.340 0.131 0.000 0.209 366 L C 2.602 179.396 176.870 -0.127 0.000 1.083 366 L CA 1.325 56.027 54.840 -0.229 0.000 0.752 366 L CB -0.651 41.293 42.059 -0.191 0.000 0.899 366 L HN 0.253 nan 8.230 nan 0.000 0.433 367 K N 0.211 120.520 120.400 -0.152 0.000 2.057 367 K HA -0.125 4.274 4.320 0.131 0.000 0.206 367 K C 1.858 178.371 176.600 -0.145 0.000 1.050 367 K CA 1.400 57.559 56.287 -0.214 0.000 0.935 367 K CB -0.338 32.007 32.500 -0.259 0.000 0.715 367 K HN -0.058 nan 8.250 nan 0.000 0.439 368 F N 1.867 121.766 119.950 -0.086 0.000 2.065 368 F HA -0.218 4.388 4.527 0.131 0.000 0.298 368 F C 2.285 178.071 175.800 -0.023 0.000 1.112 368 F CA 1.629 59.592 58.000 -0.062 0.000 1.212 368 F CB -0.719 38.233 39.000 -0.080 0.000 0.975 368 F HN 0.073 nan 8.300 nan 0.000 0.476 369 K N 0.817 121.315 120.400 0.164 0.000 2.059 369 K HA -0.287 4.111 4.320 0.131 0.000 0.212 369 K C 2.106 178.833 176.600 0.211 0.000 1.050 369 K CA 2.113 58.482 56.287 0.137 0.000 0.927 369 K CB -0.518 31.974 32.500 -0.015 0.000 0.714 369 K HN 0.428 nan 8.250 nan 0.000 0.447 370 E N 0.282 120.532 120.200 0.084 0.000 2.077 370 E HA -0.153 4.276 4.350 0.131 0.000 0.193 370 E C 1.119 177.740 176.600 0.035 0.000 0.989 370 E CA 1.326 57.750 56.400 0.040 0.000 0.800 370 E CB -0.026 29.643 29.700 -0.052 0.000 0.746 370 E HN 0.483 nan 8.360 nan 0.000 0.452 371 N N -0.997 117.730 118.700 0.045 0.000 2.449 371 N HA 0.060 4.878 4.740 0.131 0.000 0.191 371 N C 0.440 176.007 175.510 0.095 0.000 1.161 371 N CA 0.315 53.397 53.050 0.053 0.000 0.863 371 N CB 0.748 39.266 38.487 0.052 0.000 0.980 371 N HN 0.273 nan 8.380 nan 0.000 0.458 372 G N 0.981 109.859 108.800 0.130 0.000 2.131 372 G HA2 -0.223 3.815 3.960 0.131 0.000 0.201 372 G HA3 -0.223 3.815 3.960 0.131 0.000 0.201 372 G C -0.377 174.680 174.900 0.262 0.000 1.000 372 G CA -0.404 44.758 45.100 0.103 0.000 0.680 372 G HN 0.290 nan 8.290 nan 0.000 0.514 373 L N 1.426 122.809 121.223 0.268 0.000 2.441 373 L HA 0.783 5.202 4.340 0.131 0.000 0.270 373 L C 0.124 177.031 176.870 0.062 0.000 0.973 373 L CA -1.409 53.519 54.840 0.147 0.000 0.842 373 L CB 1.180 43.172 42.059 -0.113 0.000 1.239 373 L HN 0.340 nan 8.230 nan 0.000 0.406 374 I N 1.736 122.329 120.570 0.039 0.000 2.392 374 I HA 0.810 5.058 4.170 0.131 0.000 0.295 374 I C -0.405 175.664 176.117 -0.081 0.000 0.985 374 I CA 0.029 61.285 61.300 -0.073 0.000 1.221 374 I CB 1.896 39.773 38.000 -0.205 0.000 1.366 374 I HN 0.691 nan 8.210 nan 0.000 0.467 375 T N 3.673 118.161 114.554 -0.111 0.000 2.661 375 T HA 0.578 5.007 4.350 0.131 0.000 0.305 375 T C -1.455 173.195 174.700 -0.083 0.000 1.441 375 T CA -0.681 61.362 62.100 -0.096 0.000 0.999 375 T CB 1.775 70.581 68.868 -0.104 0.000 1.650 375 T HN 0.888 nan 8.240 nan 0.000 0.489 376 R N 0.328 120.808 120.500 -0.033 0.000 2.836 376 R HA 0.780 5.198 4.340 0.131 0.000 0.269 376 R C -0.642 175.717 176.300 0.098 0.000 1.010 376 R CA -0.267 55.846 56.100 0.023 0.000 0.930 376 R CB 1.874 32.212 30.300 0.064 0.000 1.218 376 R HN 0.856 nan 8.270 nan 0.000 0.473 377 S N 0.079 115.868 115.700 0.148 0.000 2.669 377 S HA 0.719 5.268 4.470 0.131 0.000 0.270 377 S C -0.707 173.990 174.600 0.161 0.000 1.225 377 S CA -0.681 57.625 58.200 0.177 0.000 0.991 377 S CB 1.631 64.966 63.200 0.225 0.000 0.987 377 S HN 0.263 nan 8.310 nan 0.000 0.552 378 V N 1.913 121.905 119.914 0.131 0.000 2.614 378 V HA 0.428 4.627 4.120 0.131 0.000 0.281 378 V C -0.287 175.832 176.094 0.042 0.000 1.031 378 V CA -0.390 61.925 62.300 0.026 0.000 0.899 378 V CB 0.123 31.920 31.823 -0.044 0.000 1.037 378 V HN 1.173 nan 8.190 nan 0.000 0.456 379 H N 1.695 120.823 119.070 0.096 0.000 3.819 379 H HA -0.148 4.485 4.556 0.130 0.000 0.150 379 H C 0.640 176.020 175.328 0.088 0.000 0.791 379 H CA 0.437 56.533 56.048 0.080 0.000 1.246 379 H CB -0.395 29.409 29.762 0.070 0.000 0.824 379 H HN 0.781 nan 8.280 nan 0.000 0.490 380 D N -0.529 120.005 120.400 0.224 0.000 2.945 380 D HA -0.178 4.540 4.640 0.131 0.000 0.225 380 D C 1.075 177.479 176.300 0.174 0.000 1.158 380 D CA 1.904 56.013 54.000 0.181 0.000 0.805 380 D CB -0.883 39.999 40.800 0.137 0.000 1.098 380 D HN 0.867 nan 8.370 nan 0.000 0.426 381 K N -3.109 117.421 120.400 0.217 0.000 2.645 381 K HA 0.126 4.524 4.320 0.131 0.000 0.203 381 K C 0.034 176.794 176.600 0.267 0.000 1.653 381 K CA -0.160 56.258 56.287 0.218 0.000 1.138 381 K CB 0.735 33.326 32.500 0.152 0.000 1.515 381 K HN -0.001 nan 8.250 nan 0.000 0.592 382 T N 1.794 116.494 114.554 0.243 0.000 2.807 382 T HA 0.500 4.929 4.350 0.131 0.000 0.279 382 T C -0.969 173.852 174.700 0.202 0.000 0.993 382 T CA -0.623 61.592 62.100 0.193 0.000 0.970 382 T CB 2.394 71.348 68.868 0.143 0.000 0.950 382 T HN -0.025 nan 8.240 nan 0.000 0.441 383 V N 3.282 123.329 119.914 0.222 0.000 2.417 383 V HA 0.486 4.685 4.120 0.131 0.000 0.291 383 V C 0.304 176.481 176.094 0.138 0.000 1.024 383 V CA -0.995 61.439 62.300 0.224 0.000 0.861 383 V CB 1.537 33.590 31.823 0.383 0.000 0.985 383 V HN 0.682 nan 8.190 nan 0.000 0.436 384 R N 4.510 125.074 120.500 0.106 0.000 2.401 384 R HA 0.396 4.815 4.340 0.131 0.000 0.299 384 R C -0.854 175.498 176.300 0.087 0.000 1.064 384 R CA 0.194 56.343 56.100 0.082 0.000 1.000 384 R CB 0.170 30.516 30.300 0.077 0.000 0.973 384 R HN 0.694 nan 8.270 nan 0.000 0.438 385 L N 5.493 126.783 121.223 0.111 0.000 2.408 385 L HA 0.348 4.767 4.340 0.131 0.000 0.257 385 L C -0.518 176.350 176.870 -0.004 0.000 1.053 385 L CA -0.494 54.473 54.840 0.212 0.000 0.922 385 L CB 1.295 43.546 42.059 0.320 0.000 1.261 385 L HN 0.806 nan 8.230 nan 0.000 0.458 386 T N -0.779 113.675 114.554 -0.167 0.000 3.133 386 T HA 0.426 4.855 4.350 0.131 0.000 0.368 386 T C -2.777 171.633 174.700 -0.482 0.000 1.190 386 T CA -1.907 60.021 62.100 -0.286 0.000 1.282 386 T CB 1.260 70.045 68.868 -0.138 0.000 1.042 386 T HN 0.037 nan 8.240 nan 0.000 0.536 387 P HA 0.432 nan 4.420 nan 0.000 0.276 387 P C -2.717 174.314 177.300 -0.448 0.000 1.261 387 P CA -1.818 60.778 63.100 -0.841 0.000 0.800 387 P CB -0.361 30.642 31.700 -1.162 0.000 1.066 388 P HA 0.127 nan 4.420 nan 0.000 0.269 388 P C 0.672 177.845 177.300 -0.211 0.000 1.215 388 P CA 0.182 63.146 63.100 -0.226 0.000 0.780 388 P CB 0.227 31.824 31.700 -0.171 0.000 0.898 389 L N 1.366 122.497 121.223 -0.154 0.000 2.622 389 L HA -0.055 4.363 4.340 0.131 0.000 0.233 389 L C 1.486 178.297 176.870 -0.098 0.000 1.156 389 L CA 0.790 55.553 54.840 -0.129 0.000 0.866 389 L CB -0.727 41.276 42.059 -0.094 0.000 0.980 389 L HN 0.512 nan 8.230 nan 0.000 0.448 390 C N -2.201 117.049 119.300 -0.083 0.000 2.693 390 C HA 0.334 4.873 4.460 0.131 0.000 0.286 390 C C 1.147 176.098 174.990 -0.066 0.000 1.277 390 C CA -1.314 57.674 59.018 -0.049 0.000 1.705 390 C CB -1.682 26.053 27.740 -0.008 0.000 1.879 390 C HN 0.290 nan 8.230 nan 0.000 0.607 391 I N 3.441 123.943 120.570 -0.114 0.000 2.754 391 I HA 0.216 4.465 4.170 0.131 0.000 0.285 391 I C 1.069 177.138 176.117 -0.080 0.000 1.166 391 I CA 0.754 61.981 61.300 -0.122 0.000 1.417 391 I CB 1.261 39.135 38.000 -0.210 0.000 1.382 391 I HN 0.564 nan 8.210 nan 0.000 0.588 392 T N 2.913 117.443 114.554 -0.040 0.000 2.927 392 T HA 0.238 4.667 4.350 0.131 0.000 0.281 392 T C 0.919 175.613 174.700 -0.010 0.000 0.998 392 T CA -0.689 61.405 62.100 -0.010 0.000 1.019 392 T CB 1.562 70.447 68.868 0.027 0.000 1.061 392 T HN 0.738 nan 8.240 nan 0.000 0.518 393 K N 0.402 120.807 120.400 0.009 0.000 2.063 393 K HA -0.207 4.191 4.320 0.131 0.000 0.208 393 K C 1.880 178.505 176.600 0.042 0.000 1.048 393 K CA 1.951 58.253 56.287 0.025 0.000 0.928 393 K CB -0.223 32.298 32.500 0.034 0.000 0.713 393 K HN 0.713 nan 8.250 nan 0.000 0.442 394 E N 0.767 120.997 120.200 0.050 0.000 2.031 394 E HA -0.206 4.223 4.350 0.131 0.000 0.193 394 E C 2.177 178.824 176.600 0.078 0.000 0.994 394 E CA 1.620 58.061 56.400 0.068 0.000 0.800 394 E CB -0.135 29.612 29.700 0.078 0.000 0.752 394 E HN 0.364 nan 8.360 nan 0.000 0.447 395 Q N 0.148 119.996 119.800 0.080 0.000 2.077 395 Q HA -0.176 4.242 4.340 0.131 0.000 0.206 395 Q C 2.317 178.269 176.000 -0.080 0.000 0.989 395 Q CA 1.298 57.142 55.803 0.068 0.000 0.853 395 Q CB -0.280 28.517 28.738 0.098 0.000 0.907 395 Q HN 0.287 nan 8.270 nan 0.000 0.418 396 L N 0.686 121.872 121.223 -0.061 0.000 2.042 396 L HA -0.260 4.158 4.340 0.131 0.000 0.210 396 L C 1.885 178.830 176.870 0.125 0.000 1.076 396 L CA 1.062 55.882 54.840 -0.033 0.000 0.749 396 L CB -0.442 41.586 42.059 -0.051 0.000 0.893 396 L HN 0.274 nan 8.230 nan 0.000 0.432 397 D N -0.338 120.124 120.400 0.103 0.000 2.097 397 D HA -0.241 4.478 4.640 0.131 0.000 0.195 397 D C 1.988 178.333 176.300 0.076 0.000 0.989 397 D CA 1.285 55.348 54.000 0.105 0.000 0.827 397 D CB -0.094 40.756 40.800 0.083 0.000 0.966 397 D HN 0.386 nan 8.370 nan 0.000 0.456 398 E N -0.016 120.219 120.200 0.058 0.000 2.160 398 E HA -0.181 4.247 4.350 0.131 0.000 0.195 398 E C 1.830 178.435 176.600 0.008 0.000 0.991 398 E CA 1.052 57.492 56.400 0.067 0.000 0.810 398 E CB 0.039 29.831 29.700 0.153 0.000 0.742 398 E HN 0.206 nan 8.360 nan 0.000 0.466 399 C N 0.076 119.312 119.300 -0.107 0.000 2.475 399 C HA -0.023 4.515 4.460 0.131 0.000 0.279 399 C C 2.709 177.689 174.990 -0.016 0.000 1.322 399 C CA 1.062 59.961 59.018 -0.197 0.000 1.734 399 C CB -0.936 26.578 27.740 -0.377 0.000 2.005 399 C HN 0.552 nan 8.230 nan 0.000 0.495 400 T N 1.158 115.778 114.554 0.111 0.000 2.699 400 T HA -0.207 4.222 4.350 0.131 0.000 0.268 400 T C 1.539 176.271 174.700 0.052 0.000 1.036 400 T CA 1.623 63.773 62.100 0.083 0.000 1.147 400 T CB -0.331 68.570 68.868 0.055 0.000 0.862 400 T HN 0.667 nan 8.240 nan 0.000 0.446 401 E N 0.746 120.979 120.200 0.055 0.000 2.023 401 E HA -0.111 4.318 4.350 0.131 0.000 0.196 401 E C 2.273 178.919 176.600 0.075 0.000 1.003 401 E CA 1.254 57.690 56.400 0.060 0.000 0.809 401 E CB -0.380 29.357 29.700 0.061 0.000 0.755 401 E HN 0.469 nan 8.360 nan 0.000 0.449 402 I N 0.953 121.569 120.570 0.076 0.000 2.194 402 I HA -0.315 3.933 4.170 0.131 0.000 0.246 402 I C 2.483 178.712 176.117 0.188 0.000 1.093 402 I CA 1.246 62.613 61.300 0.111 0.000 1.355 402 I CB -0.444 37.611 38.000 0.092 0.000 1.046 402 I HN 0.136 nan 8.210 nan 0.000 0.413 403 I N 0.144 120.825 120.570 0.186 0.000 2.202 403 I HA -0.230 4.019 4.170 0.131 0.000 0.242 403 I C 2.524 178.775 176.117 0.222 0.000 1.091 403 I CA 1.161 62.660 61.300 0.332 0.000 1.368 403 I CB -0.304 37.813 38.000 0.195 0.000 1.058 403 I HN -0.004 nan 8.210 nan 0.000 0.410 404 V N 1.113 121.105 119.914 0.129 0.000 2.332 404 V HA -0.325 3.874 4.120 0.131 0.000 0.248 404 V C 2.490 178.648 176.094 0.106 0.000 1.055 404 V CA 2.124 64.485 62.300 0.100 0.000 1.038 404 V CB -0.847 31.013 31.823 0.062 0.000 0.651 404 V HN 0.453 nan 8.190 nan 0.000 0.450 405 K N -0.001 120.459 120.400 0.100 0.000 2.057 405 K HA -0.185 4.213 4.320 0.131 0.000 0.207 405 K C 2.139 178.798 176.600 0.099 0.000 1.049 405 K CA 1.992 58.335 56.287 0.093 0.000 0.931 405 K CB -0.305 32.240 32.500 0.076 0.000 0.714 405 K HN 0.482 nan 8.250 nan 0.000 0.440 406 T N 0.622 115.207 114.554 0.052 0.000 2.777 406 T HA -0.079 4.350 4.350 0.131 0.000 0.266 406 T C 1.844 176.603 174.700 0.099 0.000 1.040 406 T CA 1.223 63.280 62.100 -0.073 0.000 1.141 406 T CB -0.056 68.537 68.868 -0.459 0.000 0.868 406 T HN 0.003 nan 8.240 nan 0.000 0.444 407 V N 1.551 121.543 119.914 0.131 0.000 2.216 407 V HA -0.177 4.021 4.120 0.131 0.000 0.243 407 V C 2.504 178.754 176.094 0.261 0.000 1.044 407 V CA 1.708 64.142 62.300 0.224 0.000 0.995 407 V CB -0.601 31.354 31.823 0.220 0.000 0.633 407 V HN 0.410 nan 8.190 nan 0.000 0.446 408 K N -0.593 119.915 120.400 0.180 0.000 2.044 408 K HA -0.347 4.051 4.320 0.131 0.000 0.224 408 K C 2.100 178.785 176.600 0.142 0.000 1.056 408 K CA 2.782 59.150 56.287 0.135 0.000 0.962 408 K CB -0.606 31.950 32.500 0.094 0.000 0.730 408 K HN 0.339 nan 8.250 nan 0.000 0.453 409 F N 0.337 120.283 119.950 -0.008 0.000 2.064 409 F HA -0.342 4.264 4.527 0.131 0.000 0.293 409 F C 1.915 177.601 175.800 -0.190 0.000 1.086 409 F CA 2.338 60.261 58.000 -0.128 0.000 1.242 409 F CB -0.503 38.373 39.000 -0.207 0.000 0.970 409 F HN 0.108 nan 8.300 nan 0.000 0.494 410 F N 0.206 120.275 119.950 0.198 0.000 2.259 410 F HA -0.138 4.468 4.527 0.132 0.000 0.298 410 F C 2.293 178.097 175.800 0.006 0.000 1.088 410 F CA 1.294 59.347 58.000 0.089 0.000 1.358 410 F CB -0.610 38.418 39.000 0.046 0.000 1.040 410 F HN -0.033 nan 8.300 nan 0.000 0.505 411 D N 0.385 120.890 120.400 0.174 0.000 2.084 411 D HA -0.158 4.561 4.640 0.131 0.000 0.196 411 D C 1.765 178.069 176.300 0.007 0.000 0.985 411 D CA 1.480 55.534 54.000 0.091 0.000 0.826 411 D CB -0.496 40.353 40.800 0.082 0.000 0.978 411 D HN 0.184 nan 8.370 nan 0.000 0.456 412 D N 0.757 121.124 120.400 -0.054 0.000 2.149 412 D HA -0.116 4.602 4.640 0.131 0.000 0.198 412 D C 1.076 177.282 176.300 -0.156 0.000 0.990 412 D CA 0.715 54.645 54.000 -0.118 0.000 0.839 412 D CB -0.473 40.221 40.800 -0.177 0.000 0.948 412 D HN 0.104 nan 8.370 nan 0.000 0.460 413 N N 0.455 119.026 118.700 -0.215 0.000 2.466 413 N HA 0.073 4.892 4.740 0.131 0.000 0.211 413 N C -0.183 175.273 175.510 -0.090 0.000 1.256 413 N CA 0.185 53.104 53.050 -0.217 0.000 0.840 413 N CB -0.034 38.236 38.487 -0.361 0.000 1.079 413 N HN 0.235 nan 8.380 nan 0.000 0.466 414 L N 0.000 121.194 121.223 -0.048 0.000 2.949 414 L HA 0.000 4.419 4.340 0.131 0.000 0.249 414 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 414 L CB 0.000 42.069 42.059 0.016 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502