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 3fs8_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNISKSAIIK EGVIIGENVT IEDNVYIDYG CIIRDNVHIK KGSFIGARSI DATA SEQUENCE LGEYLVDFYN DRINKKHPLI IGENALIRTE NVIYGDTIIG DNFQTGHKVT DATA SEQUENCE IRENTKIGNN VKIGTLSDIQ HHVYIGNYVN IHSNVFVGEK SIIKDFVWLF DATA SEQUENCE PHVVLTNDPT PPSNELLGVT IELFAVIAAR SVVLPGIHIN EDALVGAGAV DATA SEQUENCE VTKDVPKETV VVGNPAREIC SIRKIKNKIT GEQVYPWRYT FKRGMPWEET DATA SEQUENCE DYDTWIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.473 175.510 -0.062 0.000 1.280 3 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 3 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 4 N N 1.567 120.219 118.700 -0.080 0.000 2.623 4 N HA 0.474 5.213 4.740 -0.000 0.000 0.256 4 N C -1.519 173.944 175.510 -0.078 0.000 1.045 4 N CA -0.213 52.789 53.050 -0.080 0.000 0.863 4 N CB 0.415 38.842 38.487 -0.100 0.000 1.182 4 N HN 0.547 nan 8.380 nan 0.000 0.523 5 I N 1.298 121.831 120.570 -0.061 0.000 2.354 5 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 5 I C 0.758 176.847 176.117 -0.047 0.000 1.007 5 I CA -0.676 60.591 61.300 -0.056 0.000 1.167 5 I CB 1.418 39.386 38.000 -0.054 0.000 1.320 5 I HN 0.335 nan 8.210 nan 0.000 0.458 6 S N 5.139 120.815 115.700 -0.041 0.000 2.558 6 S HA -0.009 4.461 4.470 -0.000 0.000 0.291 6 S C 1.396 175.976 174.600 -0.034 0.000 1.306 6 S CA -0.122 58.059 58.200 -0.032 0.000 1.056 6 S CB 0.496 63.684 63.200 -0.021 0.000 0.836 6 S HN 0.460 nan 8.310 nan 0.000 0.504 7 K N 2.555 122.938 120.400 -0.028 0.000 2.442 7 K HA -0.025 4.294 4.320 -0.000 0.000 0.198 7 K C 1.892 178.475 176.600 -0.030 0.000 1.042 7 K CA 1.179 57.448 56.287 -0.029 0.000 0.958 7 K CB -0.568 31.919 32.500 -0.022 0.000 0.766 7 K HN 0.732 nan 8.250 nan 0.000 0.474 8 S N -0.700 114.985 115.700 -0.024 0.000 2.556 8 S HA 0.311 4.781 4.470 -0.000 0.000 0.216 8 S C 0.815 175.396 174.600 -0.031 0.000 0.970 8 S CA -0.409 57.778 58.200 -0.021 0.000 0.912 8 S CB 0.129 63.325 63.200 -0.006 0.000 0.790 8 S HN 0.153 nan 8.310 nan 0.000 0.504 9 A N 2.031 124.825 122.820 -0.043 0.000 2.386 9 A HA 0.575 4.895 4.320 -0.000 0.000 0.248 9 A C -0.064 177.450 177.584 -0.116 0.000 1.082 9 A CA -0.281 51.718 52.037 -0.063 0.000 0.789 9 A CB -0.060 18.901 19.000 -0.064 0.000 1.025 9 A HN 0.387 nan 8.150 nan 0.000 0.490 10 I N 3.151 123.607 120.570 -0.190 0.000 2.354 10 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 10 I C -0.495 175.375 176.117 -0.413 0.000 1.007 10 I CA -0.835 60.256 61.300 -0.348 0.000 1.167 10 I CB 0.870 38.519 38.000 -0.585 0.000 1.320 10 I HN 0.309 nan 8.210 nan 0.000 0.458 11 I N 6.381 126.770 120.570 -0.301 0.000 2.382 11 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 11 I C 0.548 176.520 176.117 -0.242 0.000 1.007 11 I CA -0.833 60.320 61.300 -0.246 0.000 1.142 11 I CB 1.053 38.964 38.000 -0.149 0.000 1.289 11 I HN 0.335 nan 8.210 nan 0.000 0.453 12 K N 4.187 124.410 120.400 -0.294 0.000 2.118 12 K HA 0.174 4.493 4.320 -0.000 0.000 0.240 12 K C 0.475 177.051 176.600 -0.040 0.000 1.035 12 K CA -0.500 55.635 56.287 -0.253 0.000 0.899 12 K CB 1.035 33.199 32.500 -0.561 0.000 1.085 12 K HN 0.674 nan 8.250 nan 0.000 0.498 13 E N -0.852 119.433 120.200 0.142 0.000 2.415 13 E HA 0.130 4.480 4.350 -0.000 0.000 0.262 13 E C 0.547 177.253 176.600 0.177 0.000 1.038 13 E CA 0.442 56.947 56.400 0.176 0.000 0.921 13 E CB 0.116 29.936 29.700 0.201 0.000 0.950 13 E HN 0.693 nan 8.360 nan 0.000 0.438 14 G N 1.776 110.623 108.800 0.079 0.000 2.179 14 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 14 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 14 G C 0.213 175.132 174.900 0.031 0.000 0.977 14 G CA 0.105 45.237 45.100 0.053 0.000 0.641 14 G HN 0.531 nan 8.290 nan 0.000 0.533 15 V N 1.551 121.474 119.914 0.015 0.000 2.637 15 V HA 0.468 4.588 4.120 -0.000 0.000 0.296 15 V C 0.881 176.960 176.094 -0.024 0.000 1.046 15 V CA 0.204 62.494 62.300 -0.017 0.000 1.066 15 V CB 1.389 33.184 31.823 -0.047 0.000 0.968 15 V HN 0.314 nan 8.190 nan 0.000 0.483 16 I N 6.020 126.570 120.570 -0.033 0.000 2.406 16 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 16 I C -0.451 175.636 176.117 -0.049 0.000 0.999 16 I CA -0.258 61.021 61.300 -0.036 0.000 1.124 16 I CB 1.602 39.581 38.000 -0.034 0.000 1.289 16 I HN 0.415 nan 8.210 nan 0.000 0.441 17 I N 4.861 125.404 120.570 -0.045 0.000 2.433 17 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 17 I C 0.844 176.935 176.117 -0.044 0.000 1.001 17 I CA -0.346 60.924 61.300 -0.051 0.000 1.119 17 I CB 1.888 39.858 38.000 -0.050 0.000 1.289 17 I HN 0.649 nan 8.210 nan 0.000 0.438 18 G N 3.629 112.399 108.800 -0.051 0.000 2.666 18 G HA2 0.297 4.257 3.960 -0.000 0.000 0.207 18 G HA3 0.297 4.257 3.960 -0.000 0.000 0.207 18 G C -0.599 174.282 174.900 -0.032 0.000 1.481 18 G CA 0.011 45.088 45.100 -0.039 0.000 1.071 18 G HN 0.550 nan 8.290 nan 0.000 0.572 19 E N -0.523 119.662 120.200 -0.025 0.000 2.222 19 E HA 0.291 4.640 4.350 -0.000 0.000 0.272 19 E C 0.317 176.899 176.600 -0.029 0.000 0.982 19 E CA -0.683 55.703 56.400 -0.024 0.000 0.842 19 E CB 0.581 30.273 29.700 -0.013 0.000 1.144 19 E HN 0.415 nan 8.360 nan 0.000 0.397 20 N N 1.762 120.442 118.700 -0.033 0.000 2.714 20 N HA -0.136 4.603 4.740 -0.000 0.000 0.253 20 N C -1.588 173.894 175.510 -0.046 0.000 1.024 20 N CA 0.713 53.739 53.050 -0.039 0.000 0.726 20 N CB -0.696 37.773 38.487 -0.030 0.000 0.908 20 N HN 0.205 nan 8.380 nan 0.000 0.542 21 V N 1.034 120.914 119.914 -0.056 0.000 2.459 21 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 21 V C 0.486 176.523 176.094 -0.095 0.000 1.029 21 V CA -0.368 61.894 62.300 -0.062 0.000 0.874 21 V CB 2.205 33.996 31.823 -0.054 0.000 0.985 21 V HN 0.192 nan 8.190 nan 0.000 0.438 22 T N 6.298 120.771 114.554 -0.135 0.000 2.809 22 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 22 T C -0.466 174.157 174.700 -0.129 0.000 0.992 22 T CA -0.106 61.861 62.100 -0.222 0.000 0.957 22 T CB 0.844 69.388 68.868 -0.539 0.000 0.942 22 T HN 0.403 nan 8.240 nan 0.000 0.439 23 I N 3.192 123.711 120.570 -0.085 0.000 2.448 23 I HA 0.290 4.460 4.170 -0.000 0.000 0.281 23 I C 0.594 176.697 176.117 -0.023 0.000 1.027 23 I CA -0.674 60.608 61.300 -0.030 0.000 1.111 23 I CB 1.538 39.514 38.000 -0.039 0.000 1.236 23 I HN 0.543 nan 8.210 nan 0.000 0.452 24 E N 3.839 124.049 120.200 0.017 0.000 2.421 24 E HA 0.107 4.457 4.350 -0.000 0.000 0.253 24 E C -0.601 176.008 176.600 0.016 0.000 1.277 24 E CA -0.724 55.691 56.400 0.026 0.000 0.968 24 E CB 0.652 30.396 29.700 0.074 0.000 1.040 24 E HN 0.390 nan 8.360 nan 0.000 0.512 25 D N 1.690 122.101 120.400 0.018 0.000 2.506 25 D HA -0.063 4.577 4.640 -0.000 0.000 0.234 25 D C 0.087 176.402 176.300 0.024 0.000 1.143 25 D CA 0.532 54.541 54.000 0.015 0.000 0.871 25 D CB 0.103 40.913 40.800 0.016 0.000 1.190 25 D HN 0.339 nan 8.370 nan 0.000 0.459 26 N N -0.144 118.569 118.700 0.022 0.000 2.708 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 26 N C -0.728 174.821 175.510 0.066 0.000 1.097 26 N CA 0.364 53.439 53.050 0.042 0.000 0.710 26 N CB -1.166 37.350 38.487 0.047 0.000 1.032 26 N HN 0.145 nan 8.380 nan 0.000 0.551 27 V N 0.522 120.462 119.914 0.043 0.000 2.567 27 V HA 0.275 4.395 4.120 -0.000 0.000 0.289 27 V C 0.165 176.293 176.094 0.057 0.000 1.049 27 V CA -0.519 61.815 62.300 0.056 0.000 0.969 27 V CB 1.472 33.306 31.823 0.019 0.000 0.995 27 V HN 0.234 nan 8.190 nan 0.000 0.471 28 Y N 4.849 125.099 120.300 -0.083 0.000 2.328 28 Y HA 0.590 5.140 4.550 -0.000 0.000 0.333 28 Y C -0.207 175.461 175.900 -0.386 0.000 0.958 28 Y CA -0.822 57.172 58.100 -0.177 0.000 1.167 28 Y CB 1.230 39.654 38.460 -0.060 0.000 1.151 28 Y HN 0.480 nan 8.280 nan 0.000 0.470 29 I N 6.127 126.583 120.570 -0.190 0.000 2.330 29 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 29 I C -0.221 175.748 176.117 -0.246 0.000 1.025 29 I CA -0.558 60.609 61.300 -0.222 0.000 1.197 29 I CB 0.781 38.676 38.000 -0.175 0.000 1.358 29 I HN 0.656 nan 8.210 nan 0.000 0.467 30 D N 4.717 124.957 120.400 -0.268 0.000 2.384 30 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 30 D C -0.357 175.859 176.300 -0.140 0.000 1.251 30 D CA 0.176 54.058 54.000 -0.197 0.000 0.961 30 D CB 0.559 41.279 40.800 -0.134 0.000 1.116 30 D HN 0.108 nan 8.370 nan 0.000 0.484 31 Y N -0.067 120.249 120.300 0.027 0.000 2.904 31 Y HA 0.155 4.704 4.550 -0.000 0.000 0.336 31 Y C 1.952 177.849 175.900 -0.005 0.000 1.263 31 Y CA 1.032 59.136 58.100 0.007 0.000 1.547 31 Y CB -0.229 38.249 38.460 0.029 0.000 1.272 31 Y HN 0.574 nan 8.280 nan 0.000 0.596 32 G N 0.779 109.672 108.800 0.155 0.000 2.166 32 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 32 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 32 G C 0.143 175.061 174.900 0.030 0.000 0.986 32 G CA -0.123 45.023 45.100 0.077 0.000 0.683 32 G HN 0.783 nan 8.290 nan 0.000 0.527 33 C N 0.149 119.453 119.300 0.006 0.000 2.676 33 C HA 0.508 4.968 4.460 -0.000 0.000 0.416 33 C C 1.167 176.132 174.990 -0.041 0.000 1.299 33 C CA -0.185 58.818 59.018 -0.025 0.000 2.048 33 C CB -0.102 27.605 27.740 -0.054 0.000 2.713 33 C HN 0.416 nan 8.230 nan 0.000 0.624 34 I N 4.589 125.123 120.570 -0.060 0.000 2.339 34 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 34 I C -0.368 175.684 176.117 -0.108 0.000 0.994 34 I CA 0.019 61.268 61.300 -0.085 0.000 1.191 34 I CB 0.697 38.633 38.000 -0.108 0.000 1.343 34 I HN 0.355 nan 8.210 nan 0.000 0.458 35 I N 7.005 127.515 120.570 -0.100 0.000 2.371 35 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 35 I C 0.633 176.679 176.117 -0.119 0.000 1.031 35 I CA -0.436 60.803 61.300 -0.102 0.000 1.180 35 I CB 0.598 38.552 38.000 -0.076 0.000 1.336 35 I HN 0.568 nan 8.210 nan 0.000 0.467 36 R N 2.963 123.362 120.500 -0.168 0.000 2.747 36 R HA 0.194 4.533 4.340 -0.000 0.000 0.278 36 R C -0.268 175.966 176.300 -0.111 0.000 1.153 36 R CA -0.793 55.194 56.100 -0.189 0.000 1.206 36 R CB 0.604 30.690 30.300 -0.356 0.000 1.161 36 R HN 0.421 nan 8.270 nan 0.000 0.589 37 D N 1.616 121.969 120.400 -0.078 0.000 2.390 37 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 37 D C 0.173 176.455 176.300 -0.031 0.000 1.189 37 D CA 0.487 54.465 54.000 -0.036 0.000 0.887 37 D CB 0.151 40.949 40.800 -0.003 0.000 1.198 37 D HN 0.387 nan 8.370 nan 0.000 0.444 38 N N -0.552 118.135 118.700 -0.021 0.000 2.708 38 N HA -0.159 4.581 4.740 -0.000 0.000 0.255 38 N C -1.246 174.265 175.510 0.002 0.000 1.046 38 N CA 0.333 53.379 53.050 -0.008 0.000 0.715 38 N CB -1.025 37.464 38.487 0.003 0.000 0.895 38 N HN 0.105 nan 8.380 nan 0.000 0.545 39 V N 0.475 120.387 119.914 -0.003 0.000 2.656 39 V HA 0.343 4.463 4.120 -0.000 0.000 0.307 39 V C 0.100 176.229 176.094 0.059 0.000 1.051 39 V CA -0.719 61.589 62.300 0.014 0.000 0.893 39 V CB 2.369 34.179 31.823 -0.021 0.000 0.999 39 V HN 0.440 nan 8.190 nan 0.000 0.426 40 H N 4.809 123.855 119.070 -0.040 0.000 2.727 40 H HA 0.651 5.207 4.556 -0.000 0.000 0.330 40 H C -1.216 174.089 175.328 -0.039 0.000 0.986 40 H CA -0.832 55.194 56.048 -0.037 0.000 1.251 40 H CB 1.248 30.990 29.762 -0.033 0.000 1.493 40 H HN 0.583 nan 8.280 nan 0.000 0.515 41 I N 6.049 126.791 120.570 0.287 0.000 2.355 41 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 41 I C -0.187 176.030 176.117 0.166 0.000 0.999 41 I CA -0.713 60.665 61.300 0.129 0.000 1.163 41 I CB 1.489 39.523 38.000 0.057 0.000 1.316 41 I HN 0.467 nan 8.210 nan 0.000 0.454 42 K N 5.553 125.982 120.400 0.047 0.000 2.138 42 K HA 0.204 4.524 4.320 -0.000 0.000 0.251 42 K C 0.128 176.755 176.600 0.045 0.000 1.015 42 K CA -0.798 55.511 56.287 0.038 0.000 0.917 42 K CB 0.742 33.202 32.500 -0.067 0.000 1.021 42 K HN 0.532 nan 8.250 nan 0.000 0.485 43 K N 0.014 120.442 120.400 0.047 0.000 2.527 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.278 43 K C 0.641 177.264 176.600 0.039 0.000 0.981 43 K CA 0.845 57.157 56.287 0.041 0.000 1.009 43 K CB 0.004 32.526 32.500 0.036 0.000 0.895 43 K HN 0.786 nan 8.250 nan 0.000 0.493 44 G N 1.618 110.447 108.800 0.049 0.000 2.179 44 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 44 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 44 G C -0.067 174.880 174.900 0.079 0.000 0.977 44 G CA 0.340 45.474 45.100 0.058 0.000 0.641 44 G HN 0.693 nan 8.290 nan 0.000 0.533 45 S N -0.145 115.603 115.700 0.079 0.000 2.576 45 S HA 0.580 5.049 4.470 -0.000 0.000 0.276 45 S C -0.343 174.352 174.600 0.157 0.000 1.339 45 S CA -0.126 58.135 58.200 0.102 0.000 1.039 45 S CB 1.046 64.288 63.200 0.071 0.000 0.902 45 S HN 0.713 nan 8.310 nan 0.000 0.516 46 F N 4.090 124.046 119.950 0.010 0.000 2.444 46 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 46 F C -1.059 174.745 175.800 0.006 0.000 1.121 46 F CA -0.935 57.066 58.000 0.002 0.000 0.997 46 F CB 0.635 39.572 39.000 -0.106 0.000 1.130 46 F HN 0.275 nan 8.300 nan 0.000 0.454 47 I N 5.799 126.082 120.570 -0.478 0.000 2.410 47 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 47 I C 0.646 176.511 176.117 -0.420 0.000 1.009 47 I CA -0.603 60.559 61.300 -0.230 0.000 1.111 47 I CB 0.811 38.729 38.000 -0.137 0.000 1.262 47 I HN 0.749 nan 8.210 nan 0.000 0.443 48 G N 4.503 113.268 108.800 -0.058 0.000 2.432 48 G HA2 0.344 4.304 3.960 -0.000 0.000 0.239 48 G HA3 0.344 4.304 3.960 -0.000 0.000 0.239 48 G C 0.485 175.414 174.900 0.049 0.000 1.291 48 G CA -0.230 44.951 45.100 0.135 0.000 0.863 48 G HN 0.871 nan 8.290 nan 0.000 0.560 49 A N 2.256 125.141 122.820 0.108 0.000 2.608 49 A HA 0.191 4.511 4.320 -0.000 0.000 0.239 49 A C 1.495 179.134 177.584 0.092 0.000 1.018 49 A CA 0.844 52.950 52.037 0.115 0.000 0.766 49 A CB -0.211 18.908 19.000 0.199 0.000 0.928 49 A HN 1.147 nan 8.150 nan 0.000 0.512 50 R N 0.494 121.035 120.500 0.069 0.000 3.847 50 R HA -0.159 4.181 4.340 -0.000 0.000 0.304 50 R C 0.274 176.590 176.300 0.027 0.000 1.203 50 R CA 0.800 56.927 56.100 0.046 0.000 0.835 50 R CB -2.436 27.898 30.300 0.056 0.000 1.253 50 R HN 0.700 nan 8.270 nan 0.000 0.516 51 S N 0.208 115.918 115.700 0.017 0.000 2.608 51 S HA 0.486 4.955 4.470 -0.000 0.000 0.261 51 S C 0.622 175.206 174.600 -0.026 0.000 1.314 51 S CA -0.148 58.056 58.200 0.006 0.000 0.992 51 S CB 1.093 64.296 63.200 0.005 0.000 0.935 51 S HN 0.218 nan 8.310 nan 0.000 0.564 52 I N 2.122 122.666 120.570 -0.043 0.000 2.468 52 I HA 0.322 4.491 4.170 -0.000 0.000 0.284 52 I C -1.097 174.953 176.117 -0.112 0.000 1.038 52 I CA -0.214 61.028 61.300 -0.097 0.000 1.083 52 I CB 1.010 38.936 38.000 -0.123 0.000 1.223 52 I HN 0.270 nan 8.210 nan 0.000 0.443 53 L N 5.400 126.552 121.223 -0.119 0.000 2.317 53 L HA 0.666 5.006 4.340 -0.000 0.000 0.281 53 L C 0.994 177.771 176.870 -0.155 0.000 1.024 53 L CA -0.582 54.195 54.840 -0.105 0.000 0.810 53 L CB 1.596 43.615 42.059 -0.066 0.000 1.240 53 L HN 0.897 nan 8.230 nan 0.000 0.427 54 G N 1.412 110.125 108.800 -0.145 0.000 2.142 54 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.225 54 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.225 54 G C 0.064 174.773 174.900 -0.319 0.000 1.015 54 G CA 0.042 45.042 45.100 -0.167 0.000 0.716 54 G HN 0.743 nan 8.290 nan 0.000 0.508 55 E N 0.041 119.996 120.200 -0.407 0.000 2.534 55 E HA 0.238 4.588 4.350 -0.000 0.000 0.264 55 E C 0.456 176.656 176.600 -0.666 0.000 0.981 55 E CA -0.232 55.762 56.400 -0.678 0.000 0.948 55 E CB 0.031 29.239 29.700 -0.819 0.000 0.934 55 E HN 0.316 nan 8.360 nan 0.000 0.459 56 Y N 3.419 123.417 120.300 -0.505 0.000 2.721 56 Y HA 0.055 4.605 4.550 -0.000 0.000 0.329 56 Y C 0.294 176.105 175.900 -0.147 0.000 1.211 56 Y CA 0.046 57.919 58.100 -0.377 0.000 1.512 56 Y CB -0.106 38.020 38.460 -0.557 0.000 1.249 56 Y HN 0.393 nan 8.280 nan 0.000 0.549 57 L N 3.045 124.361 121.223 0.155 0.000 2.439 57 L HA 0.124 4.463 4.340 -0.000 0.000 0.261 57 L C 1.454 178.495 176.870 0.284 0.000 1.153 57 L CA 0.138 55.080 54.840 0.168 0.000 0.808 57 L CB 0.724 42.670 42.059 -0.187 0.000 1.126 57 L HN 0.621 nan 8.230 nan 0.000 0.460 58 V N 1.709 121.789 119.914 0.277 0.000 2.453 58 V HA -0.283 3.836 4.120 -0.000 0.000 0.252 58 V C 1.852 178.128 176.094 0.304 0.000 1.068 58 V CA 2.208 64.717 62.300 0.348 0.000 1.070 58 V CB -0.534 31.396 31.823 0.179 0.000 0.664 58 V HN 1.112 nan 8.190 nan 0.000 0.461 59 D N -0.907 119.609 120.400 0.192 0.000 2.263 59 D HA -0.280 4.360 4.640 -0.000 0.000 0.208 59 D C 1.931 178.289 176.300 0.097 0.000 0.971 59 D CA 1.463 55.552 54.000 0.148 0.000 0.867 59 D CB -0.816 40.086 40.800 0.169 0.000 0.929 59 D HN 0.550 nan 8.370 nan 0.000 0.492 60 F N 1.041 120.932 119.950 -0.099 0.000 2.134 60 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 60 F C 1.648 177.197 175.800 -0.418 0.000 1.097 60 F CA 1.129 58.908 58.000 -0.368 0.000 1.264 60 F CB -0.514 38.020 39.000 -0.776 0.000 1.001 60 F HN -0.153 nan 8.300 nan 0.000 0.479 61 Y N 0.670 120.862 120.300 -0.180 0.000 2.497 61 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 61 Y C 2.051 177.807 175.900 -0.240 0.000 1.137 61 Y CA 1.403 59.351 58.100 -0.254 0.000 1.285 61 Y CB -1.416 37.035 38.460 -0.016 0.000 0.991 61 Y HN 0.229 nan 8.280 nan 0.000 0.556 62 N N 0.252 118.905 118.700 -0.077 0.000 2.043 62 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 62 N C 0.624 176.051 175.510 -0.138 0.000 1.037 62 N CA 1.557 54.567 53.050 -0.067 0.000 0.851 62 N CB -0.126 38.329 38.487 -0.053 0.000 1.027 62 N HN 0.464 nan 8.380 nan 0.000 0.422 63 D N -1.516 118.737 120.400 -0.245 0.000 2.556 63 D HA 0.172 4.812 4.640 -0.000 0.000 0.237 63 D C -0.415 175.640 176.300 -0.408 0.000 1.296 63 D CA -0.356 53.494 54.000 -0.250 0.000 0.807 63 D CB 0.025 40.722 40.800 -0.171 0.000 1.084 63 D HN -0.057 nan 8.370 nan 0.000 0.510 64 R N -0.224 119.801 120.500 -0.791 0.000 3.422 64 R HA -0.145 4.195 4.340 -0.000 0.000 0.267 64 R C -0.843 174.975 176.300 -0.804 0.000 1.074 64 R CA 0.551 55.861 56.100 -1.317 0.000 0.718 64 R CB -2.143 27.744 30.300 -0.688 0.000 1.157 64 R HN 0.408 nan 8.270 nan 0.000 0.440 65 I N 0.286 120.507 120.570 -0.583 0.000 2.439 65 I HA 0.164 4.333 4.170 -0.000 0.000 0.285 65 I C 0.041 176.189 176.117 0.051 0.000 1.021 65 I CA -1.025 60.189 61.300 -0.143 0.000 1.091 65 I CB 1.642 39.581 38.000 -0.100 0.000 1.242 65 I HN 0.035 nan 8.210 nan 0.000 0.439 66 N N 5.658 124.524 118.700 0.278 0.000 2.452 66 N HA 0.130 4.869 4.740 -0.000 0.000 0.266 66 N C -0.493 175.106 175.510 0.147 0.000 1.175 66 N CA 0.139 53.374 53.050 0.308 0.000 0.945 66 N CB 0.550 39.191 38.487 0.257 0.000 1.063 66 N HN 0.309 nan 8.380 nan 0.000 0.472 67 K N 1.500 121.985 120.400 0.142 0.000 2.098 67 K HA 0.247 4.567 4.320 -0.000 0.000 0.244 67 K C -0.100 176.411 176.600 -0.148 0.000 1.014 67 K CA -0.456 55.822 56.287 -0.016 0.000 0.917 67 K CB 0.524 33.006 32.500 -0.031 0.000 1.072 67 K HN 0.375 nan 8.250 nan 0.000 0.477 68 K N 2.132 122.358 120.400 -0.290 0.000 2.349 68 K HA 0.062 4.382 4.320 -0.000 0.000 0.289 68 K C -0.936 175.378 176.600 -0.476 0.000 1.064 68 K CA 0.003 56.135 56.287 -0.259 0.000 0.947 68 K CB 0.173 32.581 32.500 -0.152 0.000 1.007 68 K HN 0.535 nan 8.250 nan 0.000 0.478 69 H N 5.196 124.283 119.070 0.028 0.000 2.651 69 H HA 0.220 4.776 4.556 -0.000 0.000 0.252 69 H C -2.556 172.780 175.328 0.014 0.000 1.365 69 H CA -2.141 53.924 56.048 0.028 0.000 1.539 69 H CB 1.027 30.817 29.762 0.046 0.000 1.621 69 H HN 0.534 nan 8.280 nan 0.000 0.526 70 P HA -0.062 nan 4.420 nan 0.000 0.265 70 P C -0.103 177.223 177.300 0.043 0.000 1.193 70 P CA -0.175 62.957 63.100 0.052 0.000 0.765 70 P CB 0.827 32.548 31.700 0.036 0.000 0.823 71 L N 5.081 126.318 121.223 0.025 0.000 2.346 71 L HA 0.578 4.918 4.340 -0.000 0.000 0.276 71 L C -1.125 175.738 176.870 -0.013 0.000 1.006 71 L CA -0.363 54.474 54.840 -0.004 0.000 0.817 71 L CB 0.910 42.961 42.059 -0.014 0.000 1.272 71 L HN 0.249 nan 8.230 nan 0.000 0.421 72 I N 6.114 126.646 120.570 -0.064 0.000 2.466 72 I HA 0.442 4.611 4.170 -0.000 0.000 0.289 72 I C -0.829 175.193 176.117 -0.160 0.000 1.026 72 I CA -0.492 60.737 61.300 -0.118 0.000 1.078 72 I CB 1.970 39.867 38.000 -0.172 0.000 1.249 72 I HN 0.514 nan 8.210 nan 0.000 0.429 73 I N 4.272 124.750 120.570 -0.154 0.000 2.474 73 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 73 I C 0.865 176.890 176.117 -0.154 0.000 1.005 73 I CA -0.367 60.839 61.300 -0.156 0.000 1.113 73 I CB 2.041 39.990 38.000 -0.084 0.000 1.289 73 I HN 0.644 nan 8.210 nan 0.000 0.436 74 G N 3.992 112.699 108.800 -0.155 0.000 2.611 74 G HA2 0.218 4.178 3.960 -0.000 0.000 0.273 74 G HA3 0.218 4.178 3.960 -0.000 0.000 0.273 74 G C -0.248 174.615 174.900 -0.061 0.000 1.305 74 G CA -0.424 44.602 45.100 -0.124 0.000 1.010 74 G HN 0.641 nan 8.290 nan 0.000 0.509 75 E N -0.440 119.732 120.200 -0.047 0.000 2.404 75 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 75 E C 0.081 176.681 176.600 0.001 0.000 1.074 75 E CA 0.358 56.750 56.400 -0.014 0.000 0.917 75 E CB 0.285 29.978 29.700 -0.012 0.000 0.965 75 E HN 0.525 nan 8.360 nan 0.000 0.433 76 N N -0.217 118.494 118.700 0.019 0.000 2.735 76 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 76 N C -0.922 174.608 175.510 0.033 0.000 1.083 76 N CA 0.362 53.426 53.050 0.024 0.000 0.703 76 N CB -1.054 37.435 38.487 0.004 0.000 1.005 76 N HN 0.494 nan 8.380 nan 0.000 0.550 77 A N 0.092 122.951 122.820 0.065 0.000 2.366 77 A HA 0.531 4.851 4.320 -0.000 0.000 0.249 77 A C 0.426 178.059 177.584 0.081 0.000 1.084 77 A CA -0.069 52.029 52.037 0.103 0.000 0.794 77 A CB 0.533 19.632 19.000 0.165 0.000 1.034 77 A HN 0.379 nan 8.150 nan 0.000 0.491 78 L N 2.805 124.038 121.223 0.016 0.000 2.462 78 L HA 0.473 4.813 4.340 -0.000 0.000 0.255 78 L C -1.358 175.472 176.870 -0.066 0.000 1.076 78 L CA -0.265 54.556 54.840 -0.031 0.000 0.920 78 L CB 0.167 42.134 42.059 -0.152 0.000 1.214 78 L HN 0.659 nan 8.230 nan 0.000 0.472 79 I N 3.632 124.254 120.570 0.088 0.000 2.321 79 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 79 I C 0.558 176.724 176.117 0.081 0.000 0.998 79 I CA -0.372 60.945 61.300 0.028 0.000 1.227 79 I CB 1.291 39.355 38.000 0.107 0.000 1.368 79 I HN 0.558 nan 8.210 nan 0.000 0.466 80 R N 2.638 123.087 120.500 -0.085 0.000 2.584 80 R HA 0.321 4.661 4.340 -0.000 0.000 0.253 80 R C 0.309 176.614 176.300 0.007 0.000 1.251 80 R CA -0.529 55.505 56.100 -0.110 0.000 1.129 80 R CB 0.323 30.316 30.300 -0.513 0.000 1.239 80 R HN 0.656 nan 8.270 nan 0.000 0.595 81 T N -0.777 113.840 114.554 0.105 0.000 2.903 81 T HA 0.032 4.381 4.350 -0.000 0.000 0.314 81 T C 0.025 174.812 174.700 0.146 0.000 1.078 81 T CA -0.370 61.848 62.100 0.197 0.000 1.114 81 T CB 0.394 69.437 68.868 0.292 0.000 0.987 81 T HN 0.649 nan 8.240 nan 0.000 0.548 82 E N 0.176 120.439 120.200 0.106 0.000 2.328 82 E HA -0.229 4.121 4.350 -0.000 0.000 0.233 82 E C -0.197 176.440 176.600 0.062 0.000 1.219 82 E CA 0.491 56.937 56.400 0.076 0.000 0.717 82 E CB -1.878 27.873 29.700 0.085 0.000 1.210 82 E HN 0.728 nan 8.360 nan 0.000 0.381 83 N N -0.085 118.645 118.700 0.049 0.000 2.524 83 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 83 N C -0.678 174.858 175.510 0.044 0.000 1.142 83 N CA -0.365 52.714 53.050 0.048 0.000 0.984 83 N CB 1.341 39.858 38.487 0.049 0.000 1.155 83 N HN -0.143 nan 8.380 nan 0.000 0.467 84 V N 3.690 123.641 119.914 0.062 0.000 2.409 84 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 84 V C -0.240 175.920 176.094 0.111 0.000 1.020 84 V CA -0.476 61.858 62.300 0.057 0.000 0.848 84 V CB 1.092 32.966 31.823 0.086 0.000 0.990 84 V HN 0.506 nan 8.190 nan 0.000 0.430 85 I N 4.980 125.592 120.570 0.070 0.000 2.499 85 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 85 I C -0.687 175.492 176.117 0.103 0.000 1.048 85 I CA -0.645 60.726 61.300 0.118 0.000 1.062 85 I CB 1.823 39.854 38.000 0.050 0.000 1.238 85 I HN 0.451 nan 8.210 nan 0.000 0.426 86 Y N 3.177 123.446 120.300 -0.052 0.000 2.281 86 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 86 Y C 1.480 177.346 175.900 -0.057 0.000 1.304 86 Y CA -0.149 57.917 58.100 -0.056 0.000 1.465 86 Y CB 0.804 39.234 38.460 -0.050 0.000 1.350 86 Y HN 0.632 nan 8.280 nan 0.000 0.575 87 G N -0.192 108.665 108.800 0.095 0.000 2.651 87 G HA2 0.149 4.109 3.960 -0.000 0.000 0.260 87 G HA3 0.149 4.109 3.960 -0.000 0.000 0.260 87 G C -0.477 174.470 174.900 0.079 0.000 1.216 87 G CA -0.163 44.987 45.100 0.083 0.000 0.913 87 G HN 0.854 nan 8.290 nan 0.000 0.535 88 D N -1.515 118.937 120.400 0.087 0.000 2.945 88 D HA -0.128 4.512 4.640 -0.000 0.000 0.225 88 D C 0.391 176.686 176.300 -0.008 0.000 1.158 88 D CA 1.699 55.731 54.000 0.055 0.000 0.805 88 D CB -1.369 39.469 40.800 0.065 0.000 1.098 88 D HN 0.392 nan 8.370 nan 0.000 0.426 89 T N -0.106 114.435 114.554 -0.021 0.000 2.900 89 T HA 0.748 5.097 4.350 -0.000 0.000 0.295 89 T C 0.221 174.864 174.700 -0.095 0.000 1.044 89 T CA -0.510 61.549 62.100 -0.069 0.000 0.995 89 T CB 1.976 70.804 68.868 -0.068 0.000 1.072 89 T HN -0.016 nan 8.240 nan 0.000 0.473 90 I N 2.991 123.482 120.570 -0.133 0.000 2.466 90 I HA 0.528 4.697 4.170 -0.000 0.000 0.289 90 I C -0.873 175.097 176.117 -0.244 0.000 1.026 90 I CA -0.765 60.438 61.300 -0.162 0.000 1.078 90 I CB 1.820 39.743 38.000 -0.128 0.000 1.249 90 I HN 0.420 nan 8.210 nan 0.000 0.429 91 I N 4.388 124.778 120.570 -0.301 0.000 2.509 91 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 91 I C 0.823 176.735 176.117 -0.341 0.000 1.020 91 I CA -0.382 60.648 61.300 -0.450 0.000 1.088 91 I CB 2.035 39.600 38.000 -0.725 0.000 1.267 91 I HN 0.642 nan 8.210 nan 0.000 0.430 92 G N 3.775 112.387 108.800 -0.313 0.000 2.516 92 G HA2 0.172 4.132 3.960 -0.000 0.000 0.276 92 G HA3 0.172 4.132 3.960 -0.000 0.000 0.276 92 G C -0.432 174.375 174.900 -0.156 0.000 1.390 92 G CA -0.383 44.592 45.100 -0.208 0.000 1.050 92 G HN 0.527 nan 8.290 nan 0.000 0.519 93 D N -0.790 119.541 120.400 -0.114 0.000 2.358 93 D HA 0.132 4.772 4.640 -0.000 0.000 0.244 93 D C 0.484 176.747 176.300 -0.062 0.000 1.163 93 D CA 0.097 54.053 54.000 -0.073 0.000 0.945 93 D CB 0.371 41.134 40.800 -0.062 0.000 1.152 93 D HN 0.520 nan 8.370 nan 0.000 0.451 94 N N -0.767 117.914 118.700 -0.031 0.000 2.721 94 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 94 N C -0.581 174.918 175.510 -0.018 0.000 1.072 94 N CA -0.034 52.989 53.050 -0.045 0.000 0.710 94 N CB -1.252 37.172 38.487 -0.104 0.000 0.993 94 N HN 0.281 nan 8.380 nan 0.000 0.547 95 F N 1.841 121.699 119.950 -0.153 0.000 2.429 95 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 95 F C 0.500 176.215 175.800 -0.142 0.000 1.109 95 F CA -0.078 57.824 58.000 -0.165 0.000 1.232 95 F CB 0.689 39.606 39.000 -0.138 0.000 1.157 95 F HN 0.035 nan 8.300 nan 0.000 0.564 96 Q N 3.430 122.834 119.800 -0.660 0.000 2.347 96 Q HA 0.499 4.839 4.340 -0.000 0.000 0.271 96 Q C -0.881 174.622 176.000 -0.827 0.000 1.064 96 Q CA -0.962 54.467 55.803 -0.623 0.000 0.800 96 Q CB 2.445 30.964 28.738 -0.364 0.000 1.304 96 Q HN 0.797 nan 8.270 nan 0.000 0.438 97 T N -1.935 112.240 114.554 -0.631 0.000 2.887 97 T HA 0.811 5.160 4.350 -0.000 0.000 0.292 97 T C 0.263 174.738 174.700 -0.375 0.000 1.087 97 T CA -0.530 61.261 62.100 -0.515 0.000 1.009 97 T CB 1.646 70.243 68.868 -0.451 0.000 1.203 97 T HN 0.577 nan 8.240 nan 0.000 0.518 98 G N -0.481 108.133 108.800 -0.311 0.000 2.543 98 G HA2 0.491 4.451 3.960 -0.000 0.000 0.267 98 G HA3 0.491 4.451 3.960 -0.000 0.000 0.267 98 G C -0.506 174.173 174.900 -0.368 0.000 1.406 98 G CA -0.729 44.186 45.100 -0.309 0.000 1.048 98 G HN 0.861 nan 8.290 nan 0.000 0.548 99 H N -0.190 118.863 119.070 -0.028 0.000 2.481 99 H HA 0.248 4.803 4.556 -0.000 0.000 0.339 99 H C -0.010 175.322 175.328 0.008 0.000 1.131 99 H CA -0.033 56.013 56.048 -0.002 0.000 1.301 99 H CB 1.146 30.913 29.762 0.008 0.000 1.476 99 H HN 0.524 nan 8.280 nan 0.000 0.529 100 K N 0.227 120.702 120.400 0.124 0.000 3.077 100 K HA -0.142 4.178 4.320 -0.000 0.000 0.264 100 K C -0.543 176.095 176.600 0.064 0.000 1.008 100 K CA 0.006 56.347 56.287 0.091 0.000 0.740 100 K CB -1.407 31.153 32.500 0.100 0.000 1.273 100 K HN 0.194 nan 8.250 nan 0.000 0.477 101 V N 0.847 120.786 119.914 0.042 0.000 2.686 101 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 101 V C 0.793 176.924 176.094 0.061 0.000 1.057 101 V CA -0.080 62.242 62.300 0.036 0.000 1.012 101 V CB 1.840 33.667 31.823 0.006 0.000 1.006 101 V HN 0.246 nan 8.190 nan 0.000 0.477 102 T N 5.377 119.969 114.554 0.063 0.000 2.841 102 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 102 T C -0.535 174.197 174.700 0.052 0.000 0.991 102 T CA -0.169 61.981 62.100 0.084 0.000 0.966 102 T CB 1.008 69.933 68.868 0.096 0.000 0.962 102 T HN 0.392 nan 8.240 nan 0.000 0.438 103 I N 2.741 123.356 120.570 0.075 0.000 2.447 103 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 103 I C 0.514 176.618 176.117 -0.021 0.000 1.023 103 I CA -0.881 60.425 61.300 0.010 0.000 1.083 103 I CB 1.892 39.907 38.000 0.024 0.000 1.245 103 I HN 0.332 nan 8.210 nan 0.000 0.434 104 R N 3.851 124.223 120.500 -0.214 0.000 2.574 104 R HA 0.249 4.589 4.340 -0.000 0.000 0.266 104 R C 0.216 176.379 176.300 -0.228 0.000 1.157 104 R CA -0.659 55.138 56.100 -0.505 0.000 1.187 104 R CB 0.678 30.667 30.300 -0.518 0.000 1.179 104 R HN 0.599 nan 8.270 nan 0.000 0.600 105 E N 1.185 121.248 120.200 -0.228 0.000 2.371 105 E HA -0.061 4.289 4.350 -0.000 0.000 0.257 105 E C -0.483 176.007 176.600 -0.184 0.000 1.134 105 E CA -0.371 55.971 56.400 -0.097 0.000 0.919 105 E CB 0.365 30.026 29.700 -0.064 0.000 1.025 105 E HN 0.515 nan 8.360 nan 0.000 0.438 106 N N -0.023 118.571 118.700 -0.177 0.000 2.721 106 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 106 N C -1.055 174.323 175.510 -0.219 0.000 1.072 106 N CA 1.294 54.192 53.050 -0.252 0.000 0.710 106 N CB -1.416 36.705 38.487 -0.611 0.000 0.993 106 N HN 0.525 nan 8.380 nan 0.000 0.547 107 T N 0.593 115.060 114.554 -0.145 0.000 2.885 107 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 107 T C 0.194 174.820 174.700 -0.123 0.000 1.019 107 T CA -0.529 61.497 62.100 -0.123 0.000 1.010 107 T CB 2.281 71.067 68.868 -0.137 0.000 1.022 107 T HN -0.071 nan 8.240 nan 0.000 0.466 108 K N 2.762 123.085 120.400 -0.128 0.000 2.376 108 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 108 K C -1.090 175.327 176.600 -0.306 0.000 0.939 108 K CA -0.528 55.652 56.287 -0.179 0.000 0.809 108 K CB 1.849 34.293 32.500 -0.093 0.000 1.121 108 K HN 0.507 nan 8.250 nan 0.000 0.425 109 I N 1.782 122.155 120.570 -0.329 0.000 2.466 109 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 109 I C 0.858 176.761 176.117 -0.356 0.000 1.026 109 I CA -0.680 60.395 61.300 -0.374 0.000 1.078 109 I CB 2.083 39.834 38.000 -0.416 0.000 1.249 109 I HN 0.665 nan 8.210 nan 0.000 0.429 110 G N 5.036 113.626 108.800 -0.350 0.000 2.485 110 G HA2 0.187 4.147 3.960 -0.000 0.000 0.260 110 G HA3 0.187 4.147 3.960 -0.000 0.000 0.260 110 G C -0.114 174.641 174.900 -0.241 0.000 1.459 110 G CA -0.471 44.462 45.100 -0.279 0.000 1.060 110 G HN 0.585 nan 8.290 nan 0.000 0.546 111 N N 0.701 119.265 118.700 -0.227 0.000 2.492 111 N HA 0.173 4.912 4.740 -0.000 0.000 0.289 111 N C -0.051 175.213 175.510 -0.410 0.000 1.133 111 N CA -0.413 52.490 53.050 -0.245 0.000 0.961 111 N CB 0.876 39.249 38.487 -0.190 0.000 1.186 111 N HN 0.556 nan 8.380 nan 0.000 0.493 112 N N -0.710 117.751 118.700 -0.399 0.000 2.727 112 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 112 N C -1.041 174.195 175.510 -0.456 0.000 1.048 112 N CA 0.347 53.064 53.050 -0.555 0.000 0.714 112 N CB -0.858 36.880 38.487 -1.249 0.000 0.959 112 N HN 0.201 nan 8.380 nan 0.000 0.544 113 V N 0.582 120.369 119.914 -0.213 0.000 2.612 113 V HA 0.343 4.462 4.120 -0.000 0.000 0.301 113 V C 0.537 176.516 176.094 -0.192 0.000 1.046 113 V CA -0.284 61.916 62.300 -0.168 0.000 0.946 113 V CB 2.224 34.033 31.823 -0.024 0.000 1.003 113 V HN 0.058 nan 8.190 nan 0.000 0.459 114 K N 4.329 124.561 120.400 -0.281 0.000 2.345 114 K HA 0.704 5.024 4.320 -0.000 0.000 0.255 114 K C -1.330 175.066 176.600 -0.340 0.000 0.934 114 K CA -0.449 55.616 56.287 -0.370 0.000 0.801 114 K CB 2.195 34.479 32.500 -0.361 0.000 1.137 114 K HN 0.497 nan 8.250 nan 0.000 0.424 115 I N 2.214 122.553 120.570 -0.384 0.000 2.468 115 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 115 I C 0.478 176.450 176.117 -0.242 0.000 1.038 115 I CA -0.798 60.352 61.300 -0.251 0.000 1.083 115 I CB 1.897 39.816 38.000 -0.136 0.000 1.223 115 I HN 0.697 nan 8.210 nan 0.000 0.443 116 G N 3.658 112.346 108.800 -0.186 0.000 2.606 116 G HA2 0.223 4.183 3.960 -0.000 0.000 0.252 116 G HA3 0.223 4.183 3.960 -0.000 0.000 0.252 116 G C 0.088 174.957 174.900 -0.052 0.000 1.206 116 G CA -0.175 44.848 45.100 -0.129 0.000 0.861 116 G HN 0.510 nan 8.290 nan 0.000 0.561 117 T N 1.182 115.727 114.554 -0.015 0.000 2.867 117 T HA 0.021 4.371 4.350 -0.000 0.000 0.290 117 T C 1.521 176.254 174.700 0.055 0.000 1.025 117 T CA 1.045 63.169 62.100 0.040 0.000 1.146 117 T CB -0.057 68.876 68.868 0.108 0.000 1.024 117 T HN 0.681 nan 8.240 nan 0.000 0.519 118 L N 1.042 122.297 121.223 0.053 0.000 5.174 118 L HA -0.233 4.107 4.340 -0.000 0.000 0.420 118 L C 1.142 178.038 176.870 0.043 0.000 0.973 118 L CA 0.253 55.123 54.840 0.050 0.000 1.381 118 L CB -1.904 40.183 42.059 0.047 0.000 1.819 118 L HN 0.609 nan 8.230 nan 0.000 0.645 119 S N 0.426 116.145 115.700 0.032 0.000 2.558 119 S HA 0.166 4.636 4.470 -0.000 0.000 0.287 119 S C 0.282 174.900 174.600 0.030 0.000 1.321 119 S CA 0.304 58.521 58.200 0.029 0.000 1.048 119 S CB 0.920 64.121 63.200 0.002 0.000 0.844 119 S HN 0.298 nan 8.310 nan 0.000 0.512 120 D N 1.719 122.137 120.400 0.030 0.000 2.473 120 D HA 0.275 4.915 4.640 -0.000 0.000 0.253 120 D C -1.121 175.107 176.300 -0.119 0.000 1.233 120 D CA -0.509 53.505 54.000 0.024 0.000 0.908 120 D CB 0.390 41.289 40.800 0.165 0.000 1.170 120 D HN 0.135 nan 8.370 nan 0.000 0.558 121 I N 3.707 124.204 120.570 -0.123 0.000 2.312 121 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 121 I C 1.018 177.010 176.117 -0.208 0.000 1.008 121 I CA -0.622 60.563 61.300 -0.192 0.000 1.226 121 I CB 0.965 38.895 38.000 -0.117 0.000 1.371 121 I HN 0.330 nan 8.210 nan 0.000 0.468 122 Q N 4.752 124.372 119.800 -0.299 0.000 2.397 122 Q HA 0.189 4.529 4.340 -0.000 0.000 0.193 122 Q C 0.316 176.218 176.000 -0.163 0.000 1.083 122 Q CA -0.296 55.383 55.803 -0.206 0.000 1.108 122 Q CB 0.637 29.220 28.738 -0.258 0.000 1.172 122 Q HN 0.590 nan 8.270 nan 0.000 0.617 123 H N -0.903 118.063 119.070 -0.173 0.000 2.546 123 H HA 0.138 4.694 4.556 -0.000 0.000 0.365 123 H C -0.160 175.124 175.328 -0.073 0.000 1.220 123 H CA -0.190 55.740 56.048 -0.197 0.000 1.386 123 H CB 0.362 29.999 29.762 -0.209 0.000 1.510 123 H HN 0.642 nan 8.280 nan 0.000 0.591 124 H N -1.508 117.530 119.070 -0.054 0.000 2.692 124 H HA -0.126 4.430 4.556 -0.000 0.000 0.316 124 H C -0.747 174.512 175.328 -0.115 0.000 1.176 124 H CA 0.728 56.727 56.048 -0.081 0.000 1.142 124 H CB -1.993 27.718 29.762 -0.083 0.000 1.475 124 H HN 0.303 nan 8.280 nan 0.000 0.423 125 V N 0.797 120.684 119.914 -0.045 0.000 2.581 125 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 125 V C -0.098 176.007 176.094 0.018 0.000 1.041 125 V CA -0.799 61.475 62.300 -0.044 0.000 0.907 125 V CB 2.333 34.084 31.823 -0.120 0.000 0.994 125 V HN 0.347 nan 8.190 nan 0.000 0.442 126 Y N 5.020 125.270 120.300 -0.085 0.000 2.331 126 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 126 Y C -0.748 175.099 175.900 -0.087 0.000 0.960 126 Y CA -0.706 57.348 58.100 -0.078 0.000 1.130 126 Y CB 1.384 39.809 38.460 -0.059 0.000 1.164 126 Y HN 0.530 nan 8.280 nan 0.000 0.458 127 I N 6.528 126.717 120.570 -0.635 0.000 2.447 127 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 127 I C 0.617 176.299 176.117 -0.725 0.000 1.023 127 I CA -0.648 60.364 61.300 -0.481 0.000 1.083 127 I CB 1.812 39.642 38.000 -0.283 0.000 1.245 127 I HN 0.878 nan 8.210 nan 0.000 0.434 128 G N 5.407 113.920 108.800 -0.479 0.000 2.624 128 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 128 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 128 G C -0.084 174.639 174.900 -0.293 0.000 1.506 128 G CA -0.463 44.424 45.100 -0.355 0.000 1.072 128 G HN 0.567 nan 8.290 nan 0.000 0.568 129 N N -1.194 117.359 118.700 -0.245 0.000 2.492 129 N HA 0.237 4.977 4.740 -0.000 0.000 0.289 129 N C -0.728 174.575 175.510 -0.345 0.000 1.133 129 N CA -0.398 52.487 53.050 -0.276 0.000 0.961 129 N CB 1.061 39.461 38.487 -0.146 0.000 1.186 129 N HN 0.472 nan 8.380 nan 0.000 0.493 130 Y N -1.809 118.268 120.300 -0.372 0.000 3.491 130 Y HA -0.230 4.320 4.550 -0.000 0.000 0.215 130 Y C -0.114 175.546 175.900 -0.399 0.000 1.219 130 Y CA -0.008 57.862 58.100 -0.383 0.000 1.485 130 Y CB -1.618 36.563 38.460 -0.466 0.000 1.450 130 Y HN 0.176 nan 8.280 nan 0.000 0.603 131 V N 0.626 120.367 119.914 -0.288 0.000 2.567 131 V HA 0.254 4.374 4.120 -0.000 0.000 0.289 131 V C 0.303 176.159 176.094 -0.397 0.000 1.049 131 V CA -0.647 61.470 62.300 -0.304 0.000 0.969 131 V CB 1.840 33.525 31.823 -0.229 0.000 0.995 131 V HN 0.302 nan 8.190 nan 0.000 0.471 132 N N 3.936 122.293 118.700 -0.572 0.000 2.518 132 N HA 0.566 5.305 4.740 -0.000 0.000 0.254 132 N C -1.071 174.218 175.510 -0.368 0.000 0.979 132 N CA -0.281 52.392 53.050 -0.627 0.000 0.930 132 N CB 1.205 38.963 38.487 -1.215 0.000 1.152 132 N HN 0.557 nan 8.380 nan 0.000 0.505 133 I N 2.177 122.585 120.570 -0.269 0.000 2.378 133 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 133 I C 0.546 176.578 176.117 -0.142 0.000 0.992 133 I CA -0.658 60.565 61.300 -0.128 0.000 1.154 133 I CB 0.918 38.854 38.000 -0.107 0.000 1.315 133 I HN 0.486 nan 8.210 nan 0.000 0.448 134 H N 3.175 122.181 119.070 -0.106 0.000 2.965 134 H HA 0.338 4.894 4.556 -0.000 0.000 0.220 134 H C 0.184 175.532 175.328 0.033 0.000 1.548 134 H CA -0.671 55.364 56.048 -0.022 0.000 1.658 134 H CB 0.854 30.642 29.762 0.042 0.000 1.509 134 H HN 0.415 nan 8.280 nan 0.000 0.930 135 S N 1.489 117.335 115.700 0.244 0.000 2.549 135 S HA -0.092 4.377 4.470 -0.000 0.000 0.283 135 S C 0.632 175.366 174.600 0.223 0.000 1.320 135 S CA -0.056 58.262 58.200 0.197 0.000 1.058 135 S CB -0.094 63.247 63.200 0.235 0.000 0.882 135 S HN 0.655 nan 8.310 nan 0.000 0.498 136 N N 1.436 120.208 118.700 0.120 0.000 2.705 136 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 136 N C -0.913 174.626 175.510 0.048 0.000 1.008 136 N CA 0.333 53.401 53.050 0.030 0.000 0.742 136 N CB -1.221 37.188 38.487 -0.131 0.000 0.906 136 N HN 0.319 nan 8.380 nan 0.000 0.541 137 V N 1.800 121.768 119.914 0.090 0.000 2.532 137 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 137 V C 0.215 176.380 176.094 0.119 0.000 1.041 137 V CA -0.753 61.614 62.300 0.111 0.000 0.926 137 V CB 1.182 33.055 31.823 0.082 0.000 0.992 137 V HN 0.289 nan 8.190 nan 0.000 0.457 138 F N 5.234 125.185 119.950 0.001 0.000 2.404 138 F HA 0.632 5.158 4.527 -0.000 0.000 0.354 138 F C -0.258 175.540 175.800 -0.003 0.000 1.122 138 F CA -0.518 57.478 58.000 -0.007 0.000 1.080 138 F CB 1.307 40.301 39.000 -0.010 0.000 1.131 138 F HN 0.220 nan 8.300 nan 0.000 0.471 139 V N 7.035 126.520 119.914 -0.716 0.000 2.293 139 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 139 V C 0.749 176.353 176.094 -0.816 0.000 1.021 139 V CA -0.660 61.318 62.300 -0.537 0.000 0.815 139 V CB 0.611 32.257 31.823 -0.294 0.000 1.025 139 V HN 0.982 nan 8.190 nan 0.000 0.448 140 G N 3.024 111.437 108.800 -0.646 0.000 2.636 140 G HA2 0.266 4.226 3.960 -0.000 0.000 0.246 140 G HA3 0.266 4.226 3.960 -0.000 0.000 0.246 140 G C 0.053 174.791 174.900 -0.270 0.000 1.216 140 G CA -0.263 44.588 45.100 -0.414 0.000 0.854 140 G HN 0.798 nan 8.290 nan 0.000 0.572 141 E N -0.056 119.997 120.200 -0.244 0.000 2.467 141 E HA 0.012 4.362 4.350 -0.000 0.000 0.264 141 E C 0.370 176.868 176.600 -0.169 0.000 1.020 141 E CA 0.484 56.689 56.400 -0.324 0.000 0.945 141 E CB 0.124 29.546 29.700 -0.463 0.000 0.942 141 E HN 0.590 nan 8.360 nan 0.000 0.449 142 K N 0.459 120.786 120.400 -0.123 0.000 3.553 142 K HA -0.144 4.176 4.320 -0.000 0.000 0.303 142 K C -0.300 176.268 176.600 -0.054 0.000 1.327 142 K CA 0.781 57.029 56.287 -0.066 0.000 0.983 142 K CB -1.599 30.863 32.500 -0.062 0.000 1.275 142 K HN 0.495 nan 8.250 nan 0.000 0.453 143 S N 0.714 116.372 115.700 -0.070 0.000 2.560 143 S HA 0.270 4.740 4.470 -0.000 0.000 0.284 143 S C 0.376 174.969 174.600 -0.013 0.000 1.327 143 S CA 0.075 58.242 58.200 -0.054 0.000 1.055 143 S CB 0.582 63.733 63.200 -0.082 0.000 0.868 143 S HN 0.193 nan 8.310 nan 0.000 0.506 144 I N 3.485 124.049 120.570 -0.010 0.000 2.439 144 I HA 0.392 4.562 4.170 -0.000 0.000 0.283 144 I C -0.955 175.205 176.117 0.072 0.000 1.023 144 I CA -0.232 61.097 61.300 0.048 0.000 1.100 144 I CB 1.199 39.155 38.000 -0.073 0.000 1.238 144 I HN 0.440 nan 8.210 nan 0.000 0.445 145 I N 7.112 127.784 120.570 0.170 0.000 2.382 145 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 145 I C 0.207 176.415 176.117 0.152 0.000 1.007 145 I CA -0.735 60.623 61.300 0.096 0.000 1.142 145 I CB 0.982 38.991 38.000 0.016 0.000 1.289 145 I HN 0.408 nan 8.210 nan 0.000 0.453 146 K N 3.548 124.021 120.400 0.123 0.000 2.140 146 K HA 0.240 4.560 4.320 -0.000 0.000 0.237 146 K C -0.454 176.157 176.600 0.018 0.000 1.045 146 K CA -0.711 55.651 56.287 0.124 0.000 0.896 146 K CB 0.516 33.069 32.500 0.088 0.000 1.122 146 K HN 0.376 nan 8.250 nan 0.000 0.503 147 D N -0.059 120.316 120.400 -0.040 0.000 2.419 147 D HA -0.017 4.622 4.640 -0.000 0.000 0.236 147 D C 0.296 176.483 176.300 -0.188 0.000 1.165 147 D CA 0.393 54.239 54.000 -0.258 0.000 0.882 147 D CB -0.104 40.476 40.800 -0.366 0.000 1.201 147 D HN 0.398 nan 8.370 nan 0.000 0.443 148 F N -2.013 117.961 119.950 0.039 0.000 3.006 148 F HA -0.252 4.275 4.527 -0.000 0.000 0.289 148 F C 0.364 176.327 175.800 0.272 0.000 0.772 148 F CA 0.112 58.226 58.000 0.190 0.000 1.162 148 F CB -2.044 37.023 39.000 0.111 0.000 1.382 148 F HN 0.074 nan 8.300 nan 0.000 0.406 149 V N -0.634 119.381 119.914 0.168 0.000 2.732 149 V HA 0.228 4.348 4.120 -0.000 0.000 0.297 149 V C 0.163 176.228 176.094 -0.047 0.000 1.060 149 V CA -0.205 62.211 62.300 0.193 0.000 1.038 149 V CB 1.098 32.982 31.823 0.101 0.000 1.003 149 V HN 0.244 nan 8.190 nan 0.000 0.481 150 W N 4.315 125.608 121.300 -0.012 0.000 2.600 150 W HA 0.689 5.348 4.660 -0.000 0.000 0.325 150 W C -0.714 175.658 176.519 -0.246 0.000 1.034 150 W CA -0.419 56.776 57.345 -0.249 0.000 1.226 150 W CB 1.275 30.477 29.460 -0.429 0.000 1.379 150 W HN 0.266 nan 8.180 nan 0.000 0.466 151 L N 4.848 126.009 121.223 -0.104 0.000 2.318 151 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 151 L C -0.344 176.460 176.870 -0.111 0.000 1.008 151 L CA -0.803 54.020 54.840 -0.027 0.000 0.846 151 L CB 0.267 42.333 42.059 0.012 0.000 1.220 151 L HN 0.254 nan 8.230 nan 0.000 0.423 152 F N 3.233 123.223 119.950 0.065 0.000 2.426 152 F HA 0.289 4.816 4.527 -0.000 0.000 0.309 152 F C -1.586 174.249 175.800 0.058 0.000 1.246 152 F CA -1.717 56.242 58.000 -0.069 0.000 1.229 152 F CB -0.218 38.666 39.000 -0.193 0.000 1.255 152 F HN 0.271 nan 8.300 nan 0.000 0.558 153 P HA -0.041 nan 4.420 nan 0.000 0.265 153 P C -0.593 176.906 177.300 0.331 0.000 1.187 153 P CA 0.740 64.013 63.100 0.288 0.000 0.766 153 P CB -0.003 31.806 31.700 0.182 0.000 0.820 154 H N -2.750 116.389 119.070 0.115 0.000 2.899 154 H HA -0.140 4.416 4.556 -0.000 0.000 0.282 154 H C -0.156 175.233 175.328 0.101 0.000 1.198 154 H CA -0.499 55.608 56.048 0.098 0.000 1.140 154 H CB -1.920 27.887 29.762 0.075 0.000 1.317 154 H HN 0.176 nan 8.280 nan 0.000 0.375 155 V N 1.322 121.365 119.914 0.216 0.000 2.732 155 V HA 0.270 4.390 4.120 -0.000 0.000 0.297 155 V C 0.716 176.909 176.094 0.165 0.000 1.060 155 V CA -0.159 62.241 62.300 0.167 0.000 1.038 155 V CB 1.970 33.882 31.823 0.148 0.000 1.003 155 V HN 0.117 nan 8.190 nan 0.000 0.481 156 V N 5.679 125.688 119.914 0.158 0.000 2.577 156 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 156 V C -0.536 175.672 176.094 0.190 0.000 1.042 156 V CA -0.519 61.911 62.300 0.217 0.000 0.872 156 V CB 1.859 33.776 31.823 0.157 0.000 0.998 156 V HN 0.590 nan 8.190 nan 0.000 0.423 157 L N 5.065 126.418 121.223 0.216 0.000 2.298 157 L HA 0.599 4.938 4.340 -0.000 0.000 0.284 157 L C 0.605 177.595 176.870 0.200 0.000 1.013 157 L CA -0.259 54.660 54.840 0.133 0.000 0.824 157 L CB 1.920 44.004 42.059 0.042 0.000 1.221 157 L HN 0.828 nan 8.230 nan 0.000 0.418 158 T N -1.025 113.624 114.554 0.159 0.000 2.884 158 T HA 0.424 4.774 4.350 -0.000 0.000 0.277 158 T C 0.405 175.166 174.700 0.101 0.000 0.976 158 T CA -0.505 61.692 62.100 0.162 0.000 0.956 158 T CB 1.741 70.671 68.868 0.103 0.000 1.113 158 T HN 0.684 nan 8.240 nan 0.000 0.554 159 N N -1.929 116.826 118.700 0.091 0.000 1.938 159 N HA 0.114 4.854 4.740 -0.000 0.000 0.225 159 N C -1.259 174.276 175.510 0.043 0.000 1.400 159 N CA -0.336 52.746 53.050 0.053 0.000 0.772 159 N CB 0.208 38.716 38.487 0.035 0.000 1.124 159 N HN 0.608 nan 8.380 nan 0.000 0.513 160 D N 1.466 121.894 120.400 0.047 0.000 2.441 160 D HA 0.378 5.018 4.640 -0.000 0.000 0.231 160 D C -1.743 174.575 176.300 0.030 0.000 1.073 160 D CA -1.920 52.101 54.000 0.035 0.000 0.850 160 D CB 2.202 43.024 40.800 0.036 0.000 1.062 160 D HN -0.077 nan 8.370 nan 0.000 0.524 161 P HA -0.003 nan 4.420 nan 0.000 0.218 161 P C 0.238 177.550 177.300 0.020 0.000 1.149 161 P CA 0.980 64.094 63.100 0.025 0.000 0.817 161 P CB 0.194 31.908 31.700 0.024 0.000 0.785 162 T N -4.282 110.283 114.554 0.018 0.000 3.428 162 T HA 0.351 4.701 4.350 -0.000 0.000 0.301 162 T C -3.125 171.583 174.700 0.013 0.000 1.323 162 T CA -2.137 59.972 62.100 0.014 0.000 1.647 162 T CB 0.942 69.818 68.868 0.013 0.000 0.871 162 T HN -0.091 nan 8.240 nan 0.000 0.627 163 P HA 0.417 nan 4.420 nan 0.000 0.275 163 P C -2.249 175.056 177.300 0.008 0.000 1.227 163 P CA -1.017 62.090 63.100 0.012 0.000 0.781 163 P CB 0.183 31.889 31.700 0.011 0.000 0.906 164 P HA 0.317 nan 4.420 nan 0.000 0.290 164 P C -0.758 176.551 177.300 0.014 0.000 1.276 164 P CA -0.270 62.838 63.100 0.013 0.000 0.808 164 P CB 1.051 32.758 31.700 0.012 0.000 0.966 165 S N 0.919 116.629 115.700 0.018 0.000 2.638 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.274 165 S C 0.336 174.947 174.600 0.018 0.000 1.157 165 S CA -0.807 57.403 58.200 0.016 0.000 0.826 165 S CB 1.192 64.401 63.200 0.015 0.000 1.139 165 S HN 0.339 nan 8.310 nan 0.000 0.474 166 N N 0.074 118.784 118.700 0.016 0.000 2.424 166 N HA 0.141 4.880 4.740 -0.000 0.000 0.178 166 N C -0.847 174.671 175.510 0.013 0.000 1.060 166 N CA 0.400 53.460 53.050 0.016 0.000 0.901 166 N CB 0.107 38.601 38.487 0.013 0.000 0.979 166 N HN 0.557 nan 8.380 nan 0.000 0.451 167 E N 0.989 121.196 120.200 0.012 0.000 2.102 167 E HA 0.297 4.647 4.350 -0.000 0.000 0.263 167 E C -0.806 175.800 176.600 0.011 0.000 0.894 167 E CA -0.157 56.248 56.400 0.008 0.000 0.746 167 E CB 1.127 30.831 29.700 0.008 0.000 1.129 167 E HN 0.130 nan 8.360 nan 0.000 0.416 168 L N 3.321 124.549 121.223 0.007 0.000 2.399 168 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 168 L C -0.262 176.611 176.870 0.004 0.000 1.114 168 L CA -0.848 53.998 54.840 0.009 0.000 0.804 168 L CB 0.608 42.670 42.059 0.005 0.000 1.146 168 L HN 0.366 nan 8.230 nan 0.000 0.451 169 L N 1.749 122.979 121.223 0.011 0.000 2.404 169 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 169 L C 0.387 177.262 176.870 0.009 0.000 0.980 169 L CA -0.518 54.330 54.840 0.014 0.000 0.836 169 L CB 1.681 43.758 42.059 0.029 0.000 1.238 169 L HN 0.652 nan 8.230 nan 0.000 0.408 170 G N 2.097 110.891 108.800 -0.009 0.000 2.539 170 G HA2 0.456 4.416 3.960 -0.000 0.000 0.258 170 G HA3 0.456 4.416 3.960 -0.000 0.000 0.258 170 G C -0.254 174.626 174.900 -0.033 0.000 1.202 170 G CA -0.356 44.729 45.100 -0.025 0.000 0.851 170 G HN 0.265 nan 8.290 nan 0.000 0.556 171 V N 0.428 120.319 119.914 -0.038 0.000 2.509 171 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 171 V C 0.421 176.442 176.094 -0.120 0.000 1.047 171 V CA -0.199 62.067 62.300 -0.057 0.000 0.952 171 V CB 1.555 33.370 31.823 -0.015 0.000 0.988 171 V HN 0.753 nan 8.190 nan 0.000 0.469 172 T N 6.169 120.580 114.554 -0.239 0.000 2.812 172 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 172 T C -0.387 174.218 174.700 -0.158 0.000 0.990 172 T CA -0.161 61.779 62.100 -0.267 0.000 0.960 172 T CB 0.766 69.304 68.868 -0.549 0.000 0.948 172 T HN 0.395 nan 8.240 nan 0.000 0.438 173 I N 3.209 123.751 120.570 -0.048 0.000 2.355 173 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 173 I C 0.413 176.565 176.117 0.058 0.000 0.999 173 I CA -1.019 60.298 61.300 0.028 0.000 1.163 173 I CB 1.314 39.347 38.000 0.055 0.000 1.316 173 I HN 0.418 nan 8.210 nan 0.000 0.454 174 E N 5.206 125.458 120.200 0.087 0.000 2.369 174 E HA 0.352 4.702 4.350 -0.000 0.000 0.255 174 E C -0.006 176.684 176.600 0.150 0.000 1.172 174 E CA -0.724 55.743 56.400 0.112 0.000 0.932 174 E CB 1.110 30.887 29.700 0.128 0.000 1.040 174 E HN 0.453 nan 8.360 nan 0.000 0.454 175 L N 1.377 122.679 121.223 0.133 0.000 2.593 175 L HA -0.187 4.153 4.340 -0.000 0.000 0.287 175 L C 0.498 177.519 176.870 0.251 0.000 1.243 175 L CA 0.475 55.355 54.840 0.066 0.000 0.890 175 L CB -0.526 41.535 42.059 0.004 0.000 1.134 175 L HN 0.614 nan 8.230 nan 0.000 0.502 176 F N -0.037 120.192 119.950 0.464 0.000 2.890 176 F HA -0.306 4.221 4.527 -0.000 0.000 0.346 176 F C 1.287 177.475 175.800 0.647 0.000 0.660 176 F CA 0.648 59.016 58.000 0.613 0.000 1.091 176 F CB -1.977 37.141 39.000 0.197 0.000 1.535 176 F HN 0.620 nan 8.300 nan 0.000 0.314 177 A N 0.616 123.761 122.820 0.543 0.000 2.483 177 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 177 A C 0.198 178.046 177.584 0.439 0.000 1.070 177 A CA 0.245 52.530 52.037 0.413 0.000 0.770 177 A CB 0.419 19.570 19.000 0.253 0.000 1.008 177 A HN 0.264 nan 8.150 nan 0.000 0.497 178 V N 3.869 123.984 119.914 0.336 0.000 2.487 178 V HA 0.322 4.441 4.120 -0.000 0.000 0.298 178 V C -0.645 175.585 176.094 0.227 0.000 1.028 178 V CA -0.505 61.978 62.300 0.305 0.000 0.860 178 V CB 1.523 33.471 31.823 0.209 0.000 0.991 178 V HN 0.674 nan 8.190 nan 0.000 0.427 179 I N 4.520 125.244 120.570 0.256 0.000 2.328 179 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 179 I C 0.693 176.987 176.117 0.297 0.000 1.012 179 I CA -0.423 61.000 61.300 0.204 0.000 1.195 179 I CB 1.165 39.258 38.000 0.156 0.000 1.350 179 I HN 0.657 nan 8.210 nan 0.000 0.464 180 A N 5.045 127.976 122.820 0.184 0.000 2.366 180 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 180 A C 0.760 178.412 177.584 0.114 0.000 1.084 180 A CA -0.231 51.870 52.037 0.106 0.000 0.794 180 A CB 0.301 19.267 19.000 -0.057 0.000 1.034 180 A HN 0.890 nan 8.150 nan 0.000 0.491 181 A N 0.602 123.455 122.820 0.055 0.000 2.587 181 A HA 0.363 4.683 4.320 -0.000 0.000 0.233 181 A C 1.295 178.916 177.584 0.061 0.000 1.049 181 A CA 0.808 52.890 52.037 0.074 0.000 0.754 181 A CB -0.320 18.674 19.000 -0.010 0.000 0.977 181 A HN 1.423 nan 8.150 nan 0.000 0.509 182 R N -0.012 120.552 120.500 0.106 0.000 3.875 182 R HA -0.138 4.202 4.340 -0.000 0.000 0.321 182 R C -0.248 176.105 176.300 0.089 0.000 1.196 182 R CA 0.931 57.095 56.100 0.108 0.000 0.868 182 R CB -2.021 28.312 30.300 0.055 0.000 1.333 182 R HN 0.819 nan 8.270 nan 0.000 0.522 183 S N -0.517 115.240 115.700 0.095 0.000 2.610 183 S HA 0.523 4.993 4.470 -0.000 0.000 0.273 183 S C -0.197 174.456 174.600 0.088 0.000 1.274 183 S CA -0.317 57.931 58.200 0.079 0.000 1.023 183 S CB 2.552 65.799 63.200 0.079 0.000 0.962 183 S HN 0.232 nan 8.310 nan 0.000 0.523 184 V N 3.004 122.961 119.914 0.072 0.000 2.656 184 V HA 0.696 4.816 4.120 -0.000 0.000 0.307 184 V C -1.228 174.906 176.094 0.067 0.000 1.051 184 V CA -0.493 61.851 62.300 0.074 0.000 0.893 184 V CB 1.825 33.684 31.823 0.060 0.000 0.999 184 V HN 0.637 nan 8.190 nan 0.000 0.426 185 V N 7.361 127.319 119.914 0.074 0.000 2.448 185 V HA 0.483 4.602 4.120 -0.000 0.000 0.295 185 V C -0.043 176.088 176.094 0.062 0.000 1.025 185 V CA -0.675 61.663 62.300 0.064 0.000 0.859 185 V CB 1.401 33.263 31.823 0.064 0.000 0.988 185 V HN 0.794 nan 8.190 nan 0.000 0.431 186 L N 6.816 128.072 121.223 0.053 0.000 2.476 186 L HA 0.345 4.684 4.340 -0.000 0.000 0.264 186 L C -2.125 174.775 176.870 0.051 0.000 1.224 186 L CA -0.981 53.889 54.840 0.049 0.000 0.821 186 L CB -0.106 41.978 42.059 0.042 0.000 1.101 186 L HN 0.426 nan 8.230 nan 0.000 0.488 187 P HA 0.147 nan 4.420 nan 0.000 0.269 187 P C 0.495 177.825 177.300 0.049 0.000 1.209 187 P CA 0.906 64.033 63.100 0.045 0.000 0.776 187 P CB 0.612 32.335 31.700 0.040 0.000 0.876 188 G N 1.650 110.478 108.800 0.047 0.000 2.189 188 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 188 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 188 G C 0.215 175.197 174.900 0.137 0.000 0.975 188 G CA -0.311 44.836 45.100 0.077 0.000 0.644 188 G HN 0.407 nan 8.290 nan 0.000 0.537 189 I N 1.543 122.173 120.570 0.100 0.000 2.575 189 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 189 I C 0.834 177.030 176.117 0.132 0.000 1.085 189 I CA -1.074 60.308 61.300 0.136 0.000 1.403 189 I CB 0.519 38.571 38.000 0.086 0.000 1.409 189 I HN 0.159 nan 8.210 nan 0.000 0.557 190 H N 6.374 125.462 119.070 0.031 0.000 2.476 190 H HA 0.488 5.044 4.556 -0.000 0.000 0.328 190 H C -0.535 174.819 175.328 0.044 0.000 1.073 190 H CA -0.557 55.512 56.048 0.036 0.000 1.229 190 H CB 1.826 31.607 29.762 0.031 0.000 1.432 190 H HN 0.354 nan 8.280 nan 0.000 0.477 191 I N 4.251 124.889 120.570 0.113 0.000 2.354 191 I HA 0.076 4.245 4.170 -0.000 0.000 0.286 191 I C 0.251 176.441 176.117 0.122 0.000 1.007 191 I CA -0.622 60.743 61.300 0.109 0.000 1.167 191 I CB 0.877 38.930 38.000 0.088 0.000 1.320 191 I HN 0.518 nan 8.210 nan 0.000 0.458 192 N N 5.469 124.245 118.700 0.127 0.000 2.354 192 N HA 0.132 4.872 4.740 -0.000 0.000 0.246 192 N C -0.061 175.534 175.510 0.142 0.000 1.285 192 N CA -0.346 52.782 53.050 0.130 0.000 0.925 192 N CB 0.649 39.203 38.487 0.112 0.000 1.174 192 N HN 0.537 nan 8.380 nan 0.000 0.478 193 E N 0.538 120.831 120.200 0.153 0.000 2.481 193 E HA -0.129 4.221 4.350 -0.000 0.000 0.263 193 E C -0.293 176.421 176.600 0.189 0.000 0.992 193 E CA 0.562 57.083 56.400 0.202 0.000 0.938 193 E CB 0.161 29.985 29.700 0.206 0.000 0.933 193 E HN 0.396 nan 8.360 nan 0.000 0.453 194 D N -0.410 120.150 120.400 0.266 0.000 2.955 194 D HA -0.233 4.407 4.640 -0.000 0.000 0.226 194 D C -0.247 176.131 176.300 0.129 0.000 1.178 194 D CA 1.081 55.207 54.000 0.211 0.000 0.808 194 D CB -0.904 39.943 40.800 0.079 0.000 1.099 194 D HN 0.481 nan 8.370 nan 0.000 0.421 195 A N -0.093 122.807 122.820 0.133 0.000 2.272 195 A HA 0.593 4.913 4.320 -0.000 0.000 0.275 195 A C 0.043 177.642 177.584 0.026 0.000 1.096 195 A CA -0.342 51.731 52.037 0.059 0.000 0.822 195 A CB 0.976 20.023 19.000 0.078 0.000 1.088 195 A HN 0.219 nan 8.150 nan 0.000 0.495 196 L N 1.269 122.462 121.223 -0.050 0.000 2.404 196 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 196 L C -1.145 175.705 176.870 -0.033 0.000 0.980 196 L CA -0.188 54.598 54.840 -0.090 0.000 0.836 196 L CB 1.760 43.648 42.059 -0.286 0.000 1.238 196 L HN 0.345 nan 8.230 nan 0.000 0.408 197 V N 5.326 125.249 119.914 0.016 0.000 2.348 197 V HA 0.591 4.711 4.120 -0.000 0.000 0.270 197 V C 1.149 177.249 176.094 0.011 0.000 1.037 197 V CA -0.151 62.163 62.300 0.025 0.000 0.872 197 V CB 0.895 32.751 31.823 0.055 0.000 1.002 197 V HN 0.921 nan 8.190 nan 0.000 0.464 198 G N 3.819 112.614 108.800 -0.009 0.000 2.614 198 G HA2 0.415 4.375 3.960 -0.000 0.000 0.239 198 G HA3 0.415 4.375 3.960 -0.000 0.000 0.239 198 G C 0.460 175.351 174.900 -0.014 0.000 1.240 198 G CA 0.124 45.209 45.100 -0.024 0.000 0.842 198 G HN 1.149 nan 8.290 nan 0.000 0.584 199 A N -0.009 122.789 122.820 -0.036 0.000 2.540 199 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 199 A C 1.752 179.332 177.584 -0.007 0.000 1.061 199 A CA 1.246 53.267 52.037 -0.028 0.000 0.758 199 A CB -0.390 18.573 19.000 -0.061 0.000 0.991 199 A HN 2.649 nan 8.150 nan 0.000 0.502 200 G N 0.703 109.510 108.800 0.011 0.000 2.189 200 G HA2 0.100 4.060 3.960 -0.000 0.000 0.267 200 G HA3 0.100 4.060 3.960 -0.000 0.000 0.267 200 G C 0.710 175.624 174.900 0.023 0.000 0.975 200 G CA 0.738 45.850 45.100 0.019 0.000 0.644 200 G HN 2.257 nan 8.290 nan 0.000 0.537 201 A N -0.842 121.993 122.820 0.024 0.000 2.448 201 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 201 A C 0.510 178.113 177.584 0.033 0.000 1.080 201 A CA 0.831 52.883 52.037 0.025 0.000 0.779 201 A CB 0.807 19.822 19.000 0.026 0.000 1.026 201 A HN 1.187 nan 8.150 nan 0.000 0.499 202 V N 2.679 122.611 119.914 0.029 0.000 2.325 202 V HA 0.233 4.353 4.120 -0.000 0.000 0.280 202 V C -0.363 175.750 176.094 0.032 0.000 1.016 202 V CA -0.425 61.894 62.300 0.032 0.000 0.818 202 V CB 1.185 33.023 31.823 0.026 0.000 1.019 202 V HN 0.594 nan 8.190 nan 0.000 0.434 203 V N 4.675 124.612 119.914 0.040 0.000 2.372 203 V HA 0.176 4.296 4.120 -0.000 0.000 0.261 203 V C 1.424 177.543 176.094 0.041 0.000 1.055 203 V CA 0.488 62.813 62.300 0.041 0.000 0.930 203 V CB 0.859 32.712 31.823 0.049 0.000 1.031 203 V HN 0.991 nan 8.190 nan 0.000 0.479 204 T N 1.201 115.777 114.554 0.036 0.000 3.069 204 T HA 0.329 4.679 4.350 -0.000 0.000 0.252 204 T C 0.401 175.122 174.700 0.036 0.000 1.053 204 T CA -0.025 62.096 62.100 0.034 0.000 0.964 204 T CB 0.124 69.007 68.868 0.027 0.000 1.005 204 T HN 0.572 nan 8.240 nan 0.000 0.532 205 K N 0.676 121.100 120.400 0.040 0.000 2.533 205 K HA 0.460 4.779 4.320 -0.000 0.000 0.272 205 K C -1.738 174.894 176.600 0.053 0.000 0.985 205 K CA -1.117 55.195 56.287 0.041 0.000 0.876 205 K CB 1.220 33.738 32.500 0.030 0.000 1.452 205 K HN -0.112 nan 8.250 nan 0.000 0.439 206 D N 1.115 121.551 120.400 0.060 0.000 2.506 206 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 206 D C -0.594 175.745 176.300 0.064 0.000 1.143 206 D CA 0.256 54.304 54.000 0.080 0.000 0.871 206 D CB 0.624 41.461 40.800 0.062 0.000 1.190 206 D HN 0.042 nan 8.370 nan 0.000 0.459 207 V N 4.406 124.367 119.914 0.079 0.000 2.384 207 V HA 0.293 4.412 4.120 -0.000 0.000 0.287 207 V C -2.068 174.065 176.094 0.066 0.000 1.020 207 V CA -1.677 60.660 62.300 0.062 0.000 0.850 207 V CB 1.733 33.593 31.823 0.061 0.000 0.987 207 V HN 0.426 nan 8.190 nan 0.000 0.436 208 P HA 0.155 nan 4.420 nan 0.000 0.272 208 P C -0.169 177.162 177.300 0.052 0.000 1.230 208 P CA -0.447 62.681 63.100 0.046 0.000 0.788 208 P CB 0.564 32.282 31.700 0.031 0.000 0.949 209 K N 1.783 122.217 120.400 0.056 0.000 2.518 209 K HA -0.097 4.223 4.320 -0.000 0.000 0.276 209 K C 0.531 177.158 176.600 0.044 0.000 0.974 209 K CA 0.722 57.046 56.287 0.062 0.000 0.986 209 K CB -0.200 32.336 32.500 0.061 0.000 0.901 209 K HN 0.540 nan 8.250 nan 0.000 0.497 210 E N -0.326 119.901 120.200 0.045 0.000 2.494 210 E HA -0.234 4.116 4.350 -0.000 0.000 0.249 210 E C -0.745 175.855 176.600 0.000 0.000 1.184 210 E CA 0.661 57.073 56.400 0.020 0.000 0.727 210 E CB -1.300 28.413 29.700 0.021 0.000 1.281 210 E HN 0.496 nan 8.360 nan 0.000 0.405 211 T N 0.161 114.716 114.554 0.001 0.000 2.888 211 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 211 T C 0.076 174.759 174.700 -0.028 0.000 1.017 211 T CA -0.630 61.465 62.100 -0.007 0.000 1.022 211 T CB 2.278 71.152 68.868 0.009 0.000 1.013 211 T HN -0.034 nan 8.240 nan 0.000 0.465 212 V N 3.538 123.431 119.914 -0.036 0.000 2.427 212 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 212 V C 0.039 176.122 176.094 -0.020 0.000 1.034 212 V CA -0.691 61.580 62.300 -0.048 0.000 0.893 212 V CB 1.290 33.080 31.823 -0.055 0.000 0.982 212 V HN 0.780 nan 8.190 nan 0.000 0.452 213 V N 3.559 123.465 119.914 -0.013 0.000 2.823 213 V HA 0.997 5.117 4.120 -0.000 0.000 0.312 213 V C -0.437 175.656 176.094 -0.002 0.000 1.072 213 V CA -0.720 61.580 62.300 -0.001 0.000 0.937 213 V CB 1.684 33.514 31.823 0.012 0.000 1.013 213 V HN 0.943 nan 8.190 nan 0.000 0.430 214 V N -0.180 119.735 119.914 0.000 0.000 3.181 214 V HA 1.115 5.235 4.120 -0.000 0.000 0.308 214 V C 0.264 176.360 176.094 0.004 0.000 1.214 214 V CA -0.015 62.284 62.300 -0.001 0.000 1.053 214 V CB 1.077 32.896 31.823 -0.007 0.000 1.069 214 V HN 2.810 nan 8.190 nan 0.000 0.441 215 G N 1.269 110.072 108.800 0.004 0.000 2.685 215 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.387 215 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.387 215 G C -0.703 174.203 174.900 0.011 0.000 1.324 215 G CA 0.023 45.126 45.100 0.006 0.000 0.878 215 G HN 1.979 nan 8.290 nan 0.000 0.527 216 N N 0.907 119.613 118.700 0.010 0.000 2.576 216 N HA 0.580 5.319 4.740 -0.000 0.000 0.269 216 N C -1.985 173.532 175.510 0.011 0.000 1.058 216 N CA -1.212 51.846 53.050 0.012 0.000 0.860 216 N CB 1.514 40.009 38.487 0.012 0.000 1.249 216 N HN 0.640 nan 8.380 nan 0.000 0.525 217 P HA 0.241 nan 4.420 nan 0.000 0.276 217 P C -0.596 176.712 177.300 0.014 0.000 1.244 217 P CA -0.484 62.625 63.100 0.015 0.000 0.801 217 P CB 0.984 32.693 31.700 0.015 0.000 1.006 218 A N 2.873 125.704 122.820 0.018 0.000 2.462 218 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 218 A C 0.372 177.964 177.584 0.014 0.000 1.076 218 A CA -0.166 51.881 52.037 0.016 0.000 0.773 218 A CB -0.023 18.990 19.000 0.021 0.000 1.010 218 A HN 0.468 nan 8.150 nan 0.000 0.493 219 R N 1.618 122.125 120.500 0.010 0.000 2.750 219 R HA 0.335 4.675 4.340 -0.000 0.000 0.281 219 R C -0.947 175.357 176.300 0.007 0.000 0.972 219 R CA -0.623 55.482 56.100 0.009 0.000 0.912 219 R CB 1.317 31.621 30.300 0.007 0.000 1.187 219 R HN 0.865 nan 8.270 nan 0.000 0.464 220 E N 2.305 122.510 120.200 0.008 0.000 2.324 220 E HA 0.069 4.418 4.350 -0.000 0.000 0.271 220 E C 0.996 177.598 176.600 0.003 0.000 1.028 220 E CA 0.066 56.469 56.400 0.005 0.000 0.890 220 E CB 0.724 30.429 29.700 0.007 0.000 1.004 220 E HN 0.569 nan 8.360 nan 0.000 0.431 221 I N -0.341 120.228 120.570 -0.001 0.000 3.883 221 I HA 0.216 4.386 4.170 -0.000 0.000 0.305 221 I C 0.620 176.737 176.117 0.000 0.000 1.247 221 I CA -0.260 61.040 61.300 -0.001 0.000 1.350 221 I CB 0.533 38.531 38.000 -0.003 0.000 1.194 221 I HN 0.571 nan 8.210 nan 0.000 0.441 222 C N -1.051 118.248 119.300 -0.002 0.000 3.167 222 C HA 0.588 5.048 4.460 -0.000 0.000 0.348 222 C C -0.034 174.955 174.990 -0.001 0.000 1.394 222 C CA -0.581 58.438 59.018 0.002 0.000 1.204 222 C CB 0.739 28.482 27.740 0.005 0.000 1.467 222 C HN 0.377 nan 8.230 nan 0.000 0.446 223 S N -0.016 115.687 115.700 0.005 0.000 2.584 223 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 223 S C 1.206 175.810 174.600 0.006 0.000 1.311 223 S CA -0.168 58.035 58.200 0.005 0.000 1.034 223 S CB 0.227 63.435 63.200 0.013 0.000 0.939 223 S HN 1.407 nan 8.310 nan 0.000 0.513 224 I N 1.840 122.402 120.570 -0.013 0.000 2.700 224 I HA -0.039 4.131 4.170 -0.000 0.000 0.261 224 I C 2.003 178.192 176.117 0.120 0.000 1.219 224 I CA 0.917 62.197 61.300 -0.033 0.000 1.463 224 I CB -0.347 37.559 38.000 -0.157 0.000 1.092 224 I HN 0.574 nan 8.210 nan 0.000 0.452 225 R N 1.265 121.821 120.500 0.093 0.000 2.328 225 R HA 0.027 4.366 4.340 -0.000 0.000 0.207 225 R C 1.521 177.872 176.300 0.084 0.000 1.056 225 R CA 0.386 56.548 56.100 0.103 0.000 1.016 225 R CB -0.101 30.232 30.300 0.055 0.000 0.872 225 R HN 0.346 nan 8.270 nan 0.000 0.471 226 K N 0.342 120.786 120.400 0.074 0.000 2.426 226 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 226 K C 0.480 177.122 176.600 0.069 0.000 1.028 226 K CA 0.275 56.594 56.287 0.054 0.000 1.047 226 K CB 0.481 33.001 32.500 0.034 0.000 0.821 226 K HN 0.069 nan 8.250 nan 0.000 0.513 227 I N 2.826 123.470 120.570 0.124 0.000 2.396 227 I HA 0.064 4.233 4.170 -0.000 0.000 0.289 227 I C 0.396 176.571 176.117 0.097 0.000 1.056 227 I CA -0.228 61.160 61.300 0.146 0.000 1.365 227 I CB 0.422 38.599 38.000 0.294 0.000 1.407 227 I HN -0.257 nan 8.210 nan 0.000 0.509 228 K N 4.817 125.245 120.400 0.047 0.000 2.164 228 K HA 0.239 4.559 4.320 -0.000 0.000 0.258 228 K C 0.081 176.675 176.600 -0.010 0.000 0.951 228 K CA -0.895 55.399 56.287 0.012 0.000 0.844 228 K CB 1.471 33.976 32.500 0.009 0.000 1.099 228 K HN 0.456 nan 8.250 nan 0.000 0.435 229 N N 2.470 121.152 118.700 -0.031 0.000 2.411 229 N HA -0.064 4.675 4.740 -0.000 0.000 0.265 229 N C 0.412 175.905 175.510 -0.027 0.000 1.266 229 N CA 0.478 53.503 53.050 -0.042 0.000 0.889 229 N CB 0.550 39.014 38.487 -0.038 0.000 1.069 229 N HN 0.406 nan 8.380 nan 0.000 0.476 230 K N 3.292 123.673 120.400 -0.031 0.000 2.360 230 K HA -0.050 4.269 4.320 -0.000 0.000 0.201 230 K C 1.314 177.901 176.600 -0.022 0.000 1.046 230 K CA 0.986 57.258 56.287 -0.025 0.000 0.945 230 K CB 0.309 32.791 32.500 -0.031 0.000 0.750 230 K HN 0.617 nan 8.250 nan 0.000 0.464 231 I N -1.535 119.021 120.570 -0.022 0.000 2.947 231 I HA -0.117 4.052 4.170 -0.000 0.000 0.263 231 I C 2.205 178.315 176.117 -0.012 0.000 1.130 231 I CA 0.774 62.064 61.300 -0.016 0.000 1.448 231 I CB 0.239 38.229 38.000 -0.016 0.000 1.222 231 I HN -0.031 nan 8.210 nan 0.000 0.453 232 T N -0.854 113.693 114.554 -0.012 0.000 3.037 232 T HA 0.186 4.536 4.350 -0.000 0.000 0.252 232 T C 1.376 176.070 174.700 -0.009 0.000 1.073 232 T CA 0.909 63.004 62.100 -0.008 0.000 1.091 232 T CB 0.090 68.955 68.868 -0.005 0.000 0.935 232 T HN 0.591 nan 8.240 nan 0.000 0.488 233 G N 1.369 110.162 108.800 -0.011 0.000 2.179 233 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 233 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 233 G C -0.005 174.890 174.900 -0.009 0.000 0.977 233 G CA 0.221 45.316 45.100 -0.009 0.000 0.641 233 G HN 0.501 nan 8.290 nan 0.000 0.533 234 E N 0.293 120.487 120.200 -0.011 0.000 2.391 234 E HA 0.296 4.646 4.350 -0.000 0.000 0.255 234 E C 0.728 177.318 176.600 -0.016 0.000 1.187 234 E CA -0.385 56.009 56.400 -0.011 0.000 0.941 234 E CB 0.372 30.066 29.700 -0.010 0.000 1.010 234 E HN 0.591 nan 8.360 nan 0.000 0.458 235 Q N 0.635 120.428 119.800 -0.012 0.000 2.304 235 Q HA 0.115 4.455 4.340 -0.000 0.000 0.260 235 Q C 0.266 176.244 176.000 -0.038 0.000 0.965 235 Q CA -0.233 55.566 55.803 -0.007 0.000 0.898 235 Q CB 0.867 29.607 28.738 0.004 0.000 1.196 235 Q HN 0.268 nan 8.270 nan 0.000 0.402 236 V N 4.197 124.055 119.914 -0.093 0.000 2.795 236 V HA 0.020 4.140 4.120 -0.000 0.000 0.243 236 V C -0.118 175.779 176.094 -0.328 0.000 1.069 236 V CA 0.602 62.730 62.300 -0.288 0.000 1.089 236 V CB -0.137 31.333 31.823 -0.588 0.000 0.756 236 V HN 0.659 nan 8.190 nan 0.000 0.471 237 Y N -0.076 120.269 120.300 0.076 0.000 2.420 237 Y HA 0.509 5.058 4.550 -0.000 0.000 0.334 237 Y C -2.349 173.569 175.900 0.030 0.000 1.094 237 Y CA -3.133 55.010 58.100 0.071 0.000 1.126 237 Y CB 0.446 38.955 38.460 0.082 0.000 1.217 237 Y HN 0.016 nan 8.280 nan 0.000 0.462 238 P HA -0.090 nan 4.420 nan 0.000 0.268 238 P C 0.604 177.846 177.300 -0.097 0.000 1.204 238 P CA -0.100 62.997 63.100 -0.005 0.000 0.768 238 P CB 0.395 31.923 31.700 -0.288 0.000 0.842 239 W N 6.314 127.635 121.300 0.034 0.000 2.392 239 W HA -0.168 4.492 4.660 -0.000 0.000 0.279 239 W C 1.143 177.641 176.519 -0.034 0.000 1.225 239 W CA 0.698 58.020 57.345 -0.038 0.000 1.233 239 W CB -0.987 28.473 29.460 0.002 0.000 1.122 239 W HN 0.365 nan 8.180 nan 0.000 0.561 240 R N 0.169 120.054 120.500 -1.024 0.000 2.200 240 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 240 R C 1.339 177.194 176.300 -0.743 0.000 1.127 240 R CA 1.601 57.056 56.100 -1.074 0.000 0.989 240 R CB -1.395 27.579 30.300 -2.211 0.000 0.869 240 R HN 0.193 nan 8.270 nan 0.000 0.459 241 Y N 1.302 121.418 120.300 -0.306 0.000 2.500 241 Y HA 0.086 4.636 4.550 -0.000 0.000 0.270 241 Y C 2.005 177.910 175.900 0.009 0.000 1.134 241 Y CA 1.005 59.013 58.100 -0.153 0.000 1.293 241 Y CB 0.589 38.941 38.460 -0.180 0.000 1.063 241 Y HN 0.298 nan 8.280 nan 0.000 0.534 242 T N -4.530 110.144 114.554 0.200 0.000 3.004 242 T HA 0.215 4.565 4.350 -0.000 0.000 0.266 242 T C -0.315 174.579 174.700 0.323 0.000 0.986 242 T CA -0.066 62.156 62.100 0.205 0.000 0.902 242 T CB -0.254 68.682 68.868 0.114 0.000 1.118 242 T HN -0.019 nan 8.240 nan 0.000 0.522 243 F N 2.351 122.475 119.950 0.291 0.000 2.569 243 F HA 0.610 5.136 4.527 -0.000 0.000 0.312 243 F C 0.335 176.431 175.800 0.493 0.000 1.109 243 F CA -1.242 56.958 58.000 0.334 0.000 0.919 243 F CB 2.084 41.299 39.000 0.359 0.000 1.211 243 F HN 0.010 nan 8.300 nan 0.000 0.446 244 K N 3.853 124.087 120.400 -0.277 0.000 2.588 244 K HA 0.215 4.535 4.320 -0.000 0.000 0.216 244 K C 0.142 176.429 176.600 -0.523 0.000 1.382 244 K CA -0.463 55.674 56.287 -0.251 0.000 1.008 244 K CB 0.230 32.706 32.500 -0.040 0.000 1.138 244 K HN 0.555 nan 8.250 nan 0.000 0.619 245 R N 1.496 121.531 120.500 -0.775 0.000 2.473 245 R HA 0.034 4.373 4.340 -0.000 0.000 0.315 245 R C 0.428 176.623 176.300 -0.176 0.000 0.972 245 R CA 1.794 57.636 56.100 -0.430 0.000 1.047 245 R CB -0.318 29.760 30.300 -0.371 0.000 0.932 245 R HN 0.575 nan 8.270 nan 0.000 0.411 246 G N 3.658 112.371 108.800 -0.144 0.000 2.179 246 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 246 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 246 G C 0.056 174.884 174.900 -0.120 0.000 0.977 246 G CA 0.237 45.307 45.100 -0.051 0.000 0.641 246 G HN 0.451 nan 8.290 nan 0.000 0.533 247 M N 0.215 119.537 119.600 -0.464 0.000 2.368 247 M HA 0.346 4.826 4.480 -0.000 0.000 0.311 247 M C -0.962 174.656 176.300 -1.137 0.000 1.168 247 M CA -2.627 52.041 55.300 -1.053 0.000 1.044 247 M CB 0.723 32.088 32.600 -2.057 0.000 1.506 247 M HN -0.130 nan 8.290 nan 0.000 0.475 248 P HA -0.088 nan 4.420 nan 0.000 0.223 248 P C 0.600 177.318 177.300 -0.970 0.000 1.151 248 P CA 1.399 63.911 63.100 -0.980 0.000 0.787 248 P CB -0.205 30.924 31.700 -0.951 0.000 0.788 249 W N -0.272 120.456 121.300 -0.954 0.000 3.325 249 W HA 0.443 5.103 4.660 -0.000 0.000 0.370 249 W C 1.402 177.801 176.519 -0.201 0.000 1.169 249 W CA -0.557 56.477 57.345 -0.518 0.000 1.874 249 W CB -1.157 28.110 29.460 -0.322 0.000 1.076 249 W HN -0.054 nan 8.180 nan 0.000 0.684 250 E N 1.391 121.362 120.200 -0.381 0.000 2.171 250 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 250 E C 1.597 178.168 176.600 -0.049 0.000 0.997 250 E CA 1.810 58.075 56.400 -0.225 0.000 0.810 250 E CB 0.137 29.680 29.700 -0.262 0.000 0.738 250 E HN 0.155 nan 8.360 nan 0.000 0.467 251 E N -0.282 119.914 120.200 -0.007 0.000 2.285 251 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 251 E C 1.300 177.947 176.600 0.079 0.000 0.997 251 E CA 1.277 57.699 56.400 0.037 0.000 0.845 251 E CB 0.344 30.071 29.700 0.044 0.000 0.782 251 E HN 0.453 nan 8.360 nan 0.000 0.491 252 T N -1.159 113.474 114.554 0.132 0.000 1.850 252 T HA 0.341 4.691 4.350 -0.000 0.000 0.176 252 T C -0.218 174.598 174.700 0.193 0.000 0.702 252 T CA -0.206 61.986 62.100 0.153 0.000 1.184 252 T CB 0.291 69.272 68.868 0.190 0.000 3.221 252 T HN 0.077 nan 8.240 nan 0.000 0.405 253 D N -1.633 118.910 120.400 0.239 0.000 2.639 253 D HA 0.344 4.984 4.640 -0.000 0.000 0.271 253 D C 0.265 176.657 176.300 0.154 0.000 1.254 253 D CA -0.932 53.209 54.000 0.236 0.000 0.810 253 D CB 0.522 41.419 40.800 0.161 0.000 1.351 253 D HN 0.224 nan 8.370 nan 0.000 0.427 254 Y N 0.834 120.969 120.300 -0.275 0.000 2.053 254 Y HA -0.243 4.307 4.550 -0.000 0.000 0.277 254 Y C 1.588 177.446 175.900 -0.071 0.000 1.159 254 Y CA 2.260 60.009 58.100 -0.585 0.000 1.125 254 Y CB -0.305 37.439 38.460 -1.193 0.000 0.969 254 Y HN 0.447 nan 8.280 nan 0.000 0.492 255 D N -0.939 119.510 120.400 0.081 0.000 2.133 255 D HA -0.185 4.454 4.640 -0.000 0.000 0.195 255 D C 2.081 178.339 176.300 -0.070 0.000 0.997 255 D CA 2.146 56.158 54.000 0.020 0.000 0.840 255 D CB -0.530 40.343 40.800 0.122 0.000 0.947 255 D HN 0.406 nan 8.370 nan 0.000 0.452 256 T N 0.066 114.623 114.554 0.004 0.000 2.821 256 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 256 T C 1.509 176.219 174.700 0.016 0.000 1.046 256 T CA 1.065 63.176 62.100 0.018 0.000 1.139 256 T CB -0.230 68.684 68.868 0.077 0.000 0.871 256 T HN 0.337 nan 8.240 nan 0.000 0.454 257 W N 1.525 122.749 121.300 -0.127 0.000 2.381 257 W HA -0.039 4.620 4.660 -0.000 0.000 0.321 257 W C 1.827 178.230 176.519 -0.193 0.000 1.196 257 W CA 0.271 57.556 57.345 -0.100 0.000 1.304 257 W CB -0.832 28.625 29.460 -0.004 0.000 1.166 257 W HN 0.057 nan 8.180 nan 0.000 0.473 258 I N 1.517 121.725 120.570 -0.603 0.000 2.185 258 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 258 I C 1.411 177.209 176.117 -0.532 0.000 1.088 258 I CA 1.514 62.289 61.300 -0.875 0.000 1.347 258 I CB -1.026 36.535 38.000 -0.731 0.000 1.041 258 I HN -0.072 nan 8.210 nan 0.000 0.415 259 K N 0.000 120.210 120.400 -0.316 0.000 2.780 259 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 259 K CA 0.000 56.168 56.287 -0.198 0.000 0.838 259 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543