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 1iyd_1_A DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.152 176.600 -0.746 0.000 0.988 4 K CA 0.000 55.500 56.287 -1.311 0.000 0.838 4 K CB 0.000 31.783 32.500 -1.195 0.000 1.064 5 A N 1.043 123.373 122.820 -0.817 0.000 2.534 5 A HA 0.454 4.763 4.320 -0.020 0.000 0.300 5 A C -0.740 176.819 177.584 -0.042 0.000 1.223 5 A CA -0.422 51.530 52.037 -0.141 0.000 0.666 5 A CB 0.902 20.029 19.000 0.212 0.000 1.316 5 A HN 0.709 nan 8.150 nan 0.000 0.468 6 D N -1.224 119.227 120.400 0.085 0.000 2.213 6 D HA 0.181 4.809 4.640 -0.020 0.000 0.205 6 D C -0.555 175.596 176.300 -0.249 0.000 0.961 6 D CA 1.873 55.826 54.000 -0.077 0.000 0.853 6 D CB 0.055 40.823 40.800 -0.053 0.000 0.967 6 D HN 0.411 nan 8.370 nan 0.000 0.496 7 Y N -0.815 119.658 120.300 0.290 0.000 2.581 7 Y HA 0.533 5.071 4.550 -0.020 0.000 0.345 7 Y C -0.197 175.862 175.900 0.264 0.000 1.036 7 Y CA -0.945 57.307 58.100 0.254 0.000 1.042 7 Y CB 2.139 40.707 38.460 0.180 0.000 1.289 7 Y HN -0.349 nan 8.280 nan 0.000 0.471 8 I N 1.000 121.767 120.570 0.328 0.000 2.499 8 I HA 0.140 4.298 4.170 -0.020 0.000 0.288 8 I C -1.338 174.942 176.117 0.271 0.000 1.048 8 I CA -0.753 60.663 61.300 0.193 0.000 1.062 8 I CB 1.738 39.679 38.000 -0.099 0.000 1.238 8 I HN 0.664 nan 8.210 nan 0.000 0.426 9 W N 8.054 129.423 121.300 0.115 0.000 2.368 9 W HA 0.273 4.921 4.660 -0.020 0.000 0.316 9 W C -1.278 175.347 176.519 0.176 0.000 1.375 9 W CA -0.040 57.385 57.345 0.133 0.000 1.261 9 W CB 0.442 29.959 29.460 0.095 0.000 1.298 9 W HN 0.320 nan 8.180 nan 0.000 0.539 10 F N 8.552 128.233 119.950 -0.448 0.000 2.716 10 F HA 0.152 4.667 4.527 -0.019 0.000 0.354 10 F C 0.084 175.469 175.800 -0.691 0.000 1.168 10 F CA -1.126 56.643 58.000 -0.386 0.000 1.045 10 F CB 0.566 39.461 39.000 -0.174 0.000 1.311 10 F HN 0.441 nan 8.300 nan 0.000 0.477 11 N N 4.191 122.632 118.700 -0.431 0.000 2.725 11 N HA -0.205 4.523 4.740 -0.020 0.000 0.251 11 N C 0.776 175.863 175.510 -0.705 0.000 1.031 11 N CA 1.487 54.248 53.050 -0.482 0.000 0.720 11 N CB -1.170 37.207 38.487 -0.183 0.000 0.930 11 N HN 1.202 nan 8.380 nan 0.000 0.543 12 G N -0.732 107.180 108.800 -1.480 0.000 2.176 12 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.253 12 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.253 12 G C -0.253 174.362 174.900 -0.473 0.000 0.979 12 G CA 0.710 45.451 45.100 -0.598 0.000 0.641 12 G HN 0.840 nan 8.290 nan 0.000 0.530 13 E N 0.272 120.098 120.200 -0.624 0.000 2.234 13 E HA 0.699 5.037 4.350 -0.020 0.000 0.266 13 E C 0.026 176.504 176.600 -0.203 0.000 0.877 13 E CA -1.455 54.772 56.400 -0.289 0.000 0.758 13 E CB 1.181 30.750 29.700 -0.218 0.000 1.170 13 E HN -0.005 nan 8.360 nan 0.000 0.415 14 M N 3.156 122.739 119.600 -0.028 0.000 2.292 14 M HA 0.179 4.647 4.480 -0.020 0.000 0.342 14 M C -0.665 175.734 176.300 0.166 0.000 1.538 14 M CA -0.293 55.067 55.300 0.100 0.000 1.163 14 M CB 0.395 33.027 32.600 0.053 0.000 1.823 14 M HN 0.447 nan 8.290 nan 0.000 0.462 15 V N 5.571 125.617 119.914 0.221 0.000 2.547 15 V HA 0.463 4.571 4.120 -0.020 0.000 0.299 15 V C 0.438 176.696 176.094 0.273 0.000 1.040 15 V CA -1.102 61.327 62.300 0.214 0.000 0.913 15 V CB 1.835 33.747 31.823 0.147 0.000 0.992 15 V HN 0.787 nan 8.190 nan 0.000 0.449 16 R N 3.608 124.208 120.500 0.168 0.000 2.537 16 R HA 0.013 4.341 4.340 -0.020 0.000 0.280 16 R C 1.162 177.489 176.300 0.045 0.000 1.058 16 R CA -0.396 55.660 56.100 -0.073 0.000 1.057 16 R CB 0.706 30.916 30.300 -0.149 0.000 0.973 16 R HN 0.939 nan 8.270 nan 0.000 0.438 17 W N 3.211 124.429 121.300 -0.137 0.000 2.278 17 W HA -0.339 4.308 4.660 -0.020 0.000 0.339 17 W C 0.910 177.400 176.519 -0.049 0.000 1.348 17 W CA 2.548 59.854 57.345 -0.066 0.000 1.289 17 W CB -0.277 29.126 29.460 -0.095 0.000 1.124 17 W HN 0.739 nan 8.180 nan 0.000 0.469 18 E N -0.262 120.109 120.200 0.285 0.000 2.267 18 E HA -0.195 4.143 4.350 -0.020 0.000 0.197 18 E C 1.382 178.021 176.600 0.065 0.000 0.998 18 E CA 1.676 58.180 56.400 0.173 0.000 0.830 18 E CB -0.501 29.262 29.700 0.104 0.000 0.751 18 E HN 0.240 nan 8.360 nan 0.000 0.491 19 D N -0.150 120.279 120.400 0.048 0.000 2.339 19 D HA 0.084 4.712 4.640 -0.020 0.000 0.217 19 D C -0.083 176.254 176.300 0.061 0.000 1.050 19 D CA 0.193 54.217 54.000 0.040 0.000 0.856 19 D CB 0.287 41.109 40.800 0.036 0.000 0.922 19 D HN 0.075 nan 8.370 nan 0.000 0.518 20 A N 1.533 124.371 122.820 0.030 0.000 2.915 20 A HA 0.240 4.548 4.320 -0.020 0.000 0.292 20 A C 0.332 177.931 177.584 0.025 0.000 1.632 20 A CA -0.030 52.056 52.037 0.082 0.000 1.337 20 A CB -0.233 18.686 19.000 -0.135 0.000 1.111 20 A HN -0.064 nan 8.150 nan 0.000 0.569 21 K N 0.225 120.715 120.400 0.150 0.000 2.400 21 K HA 0.755 5.063 4.320 -0.020 0.000 0.246 21 K C -0.734 175.974 176.600 0.180 0.000 0.995 21 K CA -0.846 55.488 56.287 0.078 0.000 0.840 21 K CB 2.523 35.042 32.500 0.032 0.000 1.293 21 K HN 0.417 nan 8.250 nan 0.000 0.445 22 V N -2.381 117.591 119.914 0.096 0.000 3.130 22 V HA 0.391 4.499 4.120 -0.020 0.000 0.310 22 V C -0.648 175.516 176.094 0.118 0.000 1.158 22 V CA -1.158 61.246 62.300 0.173 0.000 1.029 22 V CB 1.505 33.443 31.823 0.191 0.000 1.057 22 V HN 0.858 nan 8.190 nan 0.000 0.436 23 H N 0.480 119.609 119.070 0.098 0.000 2.848 23 H HA 0.301 4.845 4.556 -0.020 0.000 0.341 23 H C 0.888 176.254 175.328 0.064 0.000 1.060 23 H CA 0.987 57.075 56.048 0.068 0.000 1.444 23 H CB 1.814 31.618 29.762 0.069 0.000 1.446 23 H HN 0.642 nan 8.280 nan 0.000 0.583 24 V N 5.254 125.173 119.914 0.009 0.000 3.026 24 V HA -0.170 3.938 4.120 -0.020 0.000 0.265 24 V C 1.074 177.377 176.094 0.348 0.000 1.121 24 V CA 1.437 63.802 62.300 0.109 0.000 1.142 24 V CB -0.411 31.408 31.823 -0.007 0.000 0.730 24 V HN 0.786 nan 8.190 nan 0.000 0.503 25 M N -0.273 119.649 119.600 0.537 0.000 2.493 25 M HA 0.260 4.728 4.480 -0.020 0.000 0.244 25 M C 0.812 177.170 176.300 0.098 0.000 1.182 25 M CA 0.156 55.603 55.300 0.244 0.000 0.981 25 M CB -0.452 32.173 32.600 0.042 0.000 1.551 25 M HN 0.181 nan 8.290 nan 0.000 0.476 26 S N 0.397 116.231 115.700 0.223 0.000 2.533 26 S HA -0.002 4.456 4.470 -0.020 0.000 0.282 26 S C 1.264 176.000 174.600 0.227 0.000 1.304 26 S CA -0.047 58.291 58.200 0.229 0.000 1.063 26 S CB 0.692 64.050 63.200 0.263 0.000 0.881 26 S HN 0.461 nan 8.310 nan 0.000 0.493 27 H N 3.838 122.986 119.070 0.129 0.000 2.292 27 H HA -0.253 4.291 4.556 -0.020 0.000 0.292 27 H C 2.136 177.583 175.328 0.199 0.000 1.100 27 H CA 2.533 58.680 56.048 0.166 0.000 1.238 27 H CB -0.283 29.557 29.762 0.131 0.000 1.355 27 H HN 0.766 nan 8.280 nan 0.000 0.484 28 A N 0.237 123.243 122.820 0.311 0.000 1.986 28 A HA -0.176 4.132 4.320 -0.020 0.000 0.220 28 A C 2.490 180.105 177.584 0.051 0.000 1.171 28 A CA 1.730 53.875 52.037 0.180 0.000 0.640 28 A CB -0.832 18.259 19.000 0.152 0.000 0.811 28 A HN 0.504 nan 8.150 nan 0.000 0.451 29 L N -1.674 119.572 121.223 0.038 0.000 2.291 29 L HA -0.116 4.212 4.340 -0.020 0.000 0.214 29 L C 2.194 178.931 176.870 -0.222 0.000 1.120 29 L CA 1.005 55.795 54.840 -0.083 0.000 0.799 29 L CB -0.446 41.561 42.059 -0.086 0.000 0.925 29 L HN 0.569 nan 8.230 nan 0.000 0.446 30 H N -2.681 116.175 119.070 -0.357 0.000 2.639 30 H HA 0.076 4.621 4.556 -0.019 0.000 0.267 30 H C 0.571 175.404 175.328 -0.825 0.000 0.958 30 H CA 0.605 56.248 56.048 -0.675 0.000 1.221 30 H CB 0.745 29.868 29.762 -1.065 0.000 1.446 30 H HN 0.337 nan 8.280 nan 0.000 0.512 31 Y N -0.385 119.915 120.300 0.000 0.000 2.675 31 Y HA 0.281 4.819 4.550 -0.020 0.000 0.248 31 Y C 1.528 177.464 175.900 0.060 0.000 1.161 31 Y CA 0.015 58.113 58.100 -0.003 0.000 1.203 31 Y CB 1.278 39.682 38.460 -0.092 0.000 1.262 31 Y HN 0.198 nan 8.280 nan 0.000 0.544 32 G N 1.324 110.208 108.800 0.139 0.000 2.212 32 G HA2 -0.377 3.571 3.960 -0.020 0.000 0.267 32 G HA3 -0.377 3.571 3.960 -0.020 0.000 0.267 32 G C 0.488 175.478 174.900 0.150 0.000 1.002 32 G CA 0.921 46.094 45.100 0.122 0.000 0.729 32 G HN 0.429 nan 8.290 nan 0.000 0.517 33 T N -0.725 113.961 114.554 0.220 0.000 4.219 33 T HA 0.552 4.890 4.350 -0.020 0.000 0.263 33 T C 0.405 175.100 174.700 -0.008 0.000 1.217 33 T CA 0.530 62.755 62.100 0.210 0.000 1.145 33 T CB 0.095 69.169 68.868 0.343 0.000 1.298 33 T HN 1.615 nan 8.240 nan 0.000 0.999 34 S N 0.357 116.113 115.700 0.093 0.000 2.570 34 S HA 0.752 5.211 4.470 -0.020 0.000 0.270 34 S C -0.724 174.016 174.600 0.234 0.000 1.149 34 S CA -0.764 57.503 58.200 0.112 0.000 0.837 34 S CB 1.712 65.006 63.200 0.157 0.000 1.124 34 S HN 1.093 nan 8.310 nan 0.000 0.465 35 V N -0.099 119.969 119.914 0.256 0.000 2.735 35 V HA 1.003 5.111 4.120 -0.020 0.000 0.310 35 V C -0.733 175.516 176.094 0.258 0.000 1.061 35 V CA -0.976 61.464 62.300 0.233 0.000 0.913 35 V CB 0.708 32.669 31.823 0.230 0.000 1.005 35 V HN 1.376 nan 8.190 nan 0.000 0.428 36 F N 0.482 120.481 119.950 0.083 0.000 2.692 36 F HA 0.996 5.511 4.527 -0.020 0.000 0.320 36 F C -0.702 175.137 175.800 0.065 0.000 1.123 36 F CA -0.780 57.253 58.000 0.055 0.000 0.961 36 F CB 1.708 40.715 39.000 0.012 0.000 1.383 36 F HN 0.524 nan 8.300 nan 0.000 0.483 37 E N -0.154 120.213 120.200 0.278 0.000 2.416 37 E HA 0.582 4.921 4.350 -0.020 0.000 0.273 37 E C -1.251 175.481 176.600 0.219 0.000 0.935 37 E CA -0.980 55.513 56.400 0.155 0.000 0.784 37 E CB 2.080 31.846 29.700 0.111 0.000 1.301 37 E HN 1.029 nan 8.360 nan 0.000 0.454 38 G N 1.133 109.989 108.800 0.093 0.000 2.626 38 G HA2 0.680 4.628 3.960 -0.020 0.000 0.304 38 G HA3 0.680 4.628 3.960 -0.020 0.000 0.304 38 G C -0.651 173.975 174.900 -0.457 0.000 1.385 38 G CA -0.351 44.696 45.100 -0.088 0.000 0.957 38 G HN 0.264 nan 8.290 nan 0.000 0.504 39 I N 1.352 121.474 120.570 -0.745 0.000 2.619 39 I HA 0.505 4.663 4.170 -0.020 0.000 0.292 39 I C -0.259 175.548 176.117 -0.516 0.000 1.100 39 I CA -0.916 59.976 61.300 -0.680 0.000 1.043 39 I CB 2.900 40.548 38.000 -0.587 0.000 1.239 39 I HN 0.245 nan 8.210 nan 0.000 0.420 40 R N 2.920 123.287 120.500 -0.222 0.000 2.589 40 R HA 0.617 4.945 4.340 -0.020 0.000 0.293 40 R C -1.270 174.974 176.300 -0.093 0.000 0.963 40 R CA -0.567 55.429 56.100 -0.174 0.000 0.905 40 R CB 2.247 32.457 30.300 -0.149 0.000 1.144 40 R HN 0.694 nan 8.270 nan 0.000 0.459 41 C N 4.225 123.406 119.300 -0.197 0.000 2.351 41 C HA 0.615 5.063 4.460 -0.020 0.000 0.326 41 C C -1.023 173.862 174.990 -0.174 0.000 1.272 41 C CA -0.530 58.440 59.018 -0.080 0.000 1.650 41 C CB -0.359 27.323 27.740 -0.097 0.000 2.257 41 C HN 0.734 nan 8.230 nan 0.000 0.505 42 Y N 2.550 122.766 120.300 -0.139 0.000 2.549 42 Y HA 0.451 4.989 4.550 -0.020 0.000 0.339 42 Y C 0.539 176.371 175.900 -0.114 0.000 1.053 42 Y CA -0.469 57.472 58.100 -0.265 0.000 1.105 42 Y CB 0.918 38.878 38.460 -0.832 0.000 1.258 42 Y HN 0.585 nan 8.280 nan 0.000 0.478 43 D N 0.936 121.390 120.400 0.090 0.000 2.256 43 D HA 0.403 5.031 4.640 -0.020 0.000 0.250 43 D C -0.405 175.993 176.300 0.165 0.000 1.093 43 D CA 0.263 54.322 54.000 0.099 0.000 0.882 43 D CB 1.483 42.327 40.800 0.072 0.000 1.185 43 D HN 0.615 nan 8.370 nan 0.000 0.437 44 S N 0.281 116.079 115.700 0.164 0.000 2.776 44 S HA 0.228 4.686 4.470 -0.020 0.000 0.292 44 S C 0.744 175.434 174.600 0.150 0.000 1.187 44 S CA -0.697 57.639 58.200 0.227 0.000 0.834 44 S CB 0.814 64.153 63.200 0.233 0.000 1.199 44 S HN 0.618 nan 8.310 nan 0.000 0.514 45 H N -0.322 118.820 119.070 0.119 0.000 2.521 45 H HA 0.351 4.895 4.556 -0.020 0.000 0.286 45 H C 1.364 176.737 175.328 0.076 0.000 1.034 45 H CA 1.063 57.160 56.048 0.081 0.000 1.278 45 H CB -0.147 29.654 29.762 0.065 0.000 1.386 45 H HN 0.475 nan 8.280 nan 0.000 0.567 46 K N 0.383 120.527 120.400 -0.426 0.000 2.374 46 K HA 0.227 4.535 4.320 -0.020 0.000 0.196 46 K C 0.426 176.981 176.600 -0.075 0.000 1.023 46 K CA 0.292 56.423 56.287 -0.260 0.000 1.103 46 K CB 0.809 33.101 32.500 -0.347 0.000 0.848 46 K HN 0.562 nan 8.250 nan 0.000 0.528 47 G N 1.687 110.473 108.800 -0.023 0.000 2.548 47 G HA2 -0.172 3.777 3.960 -0.020 0.000 0.208 47 G HA3 -0.172 3.777 3.960 -0.020 0.000 0.208 47 G C -2.886 172.044 174.900 0.049 0.000 1.308 47 G CA -1.020 44.095 45.100 0.025 0.000 0.924 47 G HN -0.052 nan 8.290 nan 0.000 0.540 48 P HA 0.435 nan 4.420 nan 0.000 0.267 48 P C 0.004 177.355 177.300 0.086 0.000 1.209 48 P CA 0.548 63.687 63.100 0.065 0.000 0.763 48 P CB 0.998 32.724 31.700 0.044 0.000 0.816 49 V N 1.951 121.946 119.914 0.135 0.000 2.709 49 V HA 0.457 4.565 4.120 -0.020 0.000 0.308 49 V C -0.220 176.007 176.094 0.222 0.000 1.062 49 V CA -1.140 61.270 62.300 0.183 0.000 0.901 49 V CB 1.958 33.927 31.823 0.243 0.000 1.003 49 V HN 0.183 nan 8.190 nan 0.000 0.425 50 V N 4.373 124.392 119.914 0.175 0.000 2.432 50 V HA 0.353 4.461 4.120 -0.020 0.000 0.275 50 V C -0.067 176.204 176.094 0.296 0.000 1.043 50 V CA -0.169 62.203 62.300 0.119 0.000 0.925 50 V CB 0.966 32.687 31.823 -0.169 0.000 0.985 50 V HN 0.804 nan 8.190 nan 0.000 0.466 51 F N 6.112 126.199 119.950 0.228 0.000 2.472 51 F HA 0.395 4.910 4.527 -0.019 0.000 0.364 51 F C 1.304 177.249 175.800 0.243 0.000 1.090 51 F CA -0.750 57.422 58.000 0.286 0.000 1.188 51 F CB -0.035 39.194 39.000 0.382 0.000 1.105 51 F HN 0.618 nan 8.300 nan 0.000 0.536 52 R N 4.382 124.645 120.500 -0.394 0.000 3.225 52 R HA -0.328 4.000 4.340 -0.020 0.000 0.245 52 R C 1.166 177.545 176.300 0.132 0.000 0.928 52 R CA 1.104 57.020 56.100 -0.306 0.000 0.632 52 R CB -2.271 27.570 30.300 -0.765 0.000 1.038 52 R HN 0.936 nan 8.270 nan 0.000 0.461 53 H N 0.794 119.905 119.070 0.068 0.000 2.267 53 H HA -0.146 4.398 4.556 -0.019 0.000 0.297 53 H C 2.386 177.759 175.328 0.075 0.000 1.080 53 H CA 1.842 57.945 56.048 0.091 0.000 1.278 53 H CB 0.187 29.983 29.762 0.057 0.000 1.365 53 H HN 0.401 nan 8.280 nan 0.000 0.489 54 R N 0.437 120.994 120.500 0.095 0.000 2.105 54 R HA -0.163 4.165 4.340 -0.020 0.000 0.239 54 R C 2.071 178.378 176.300 0.012 0.000 1.135 54 R CA 2.000 58.092 56.100 -0.014 0.000 0.967 54 R CB 0.053 30.332 30.300 -0.034 0.000 0.861 54 R HN 0.418 nan 8.270 nan 0.000 0.442 55 E N -1.032 119.164 120.200 -0.007 0.000 2.110 55 E HA -0.185 4.153 4.350 -0.020 0.000 0.193 55 E C 1.758 178.279 176.600 -0.132 0.000 0.988 55 E CA 1.703 58.042 56.400 -0.101 0.000 0.804 55 E CB -0.140 29.432 29.700 -0.213 0.000 0.745 55 E HN 0.552 nan 8.360 nan 0.000 0.458 56 H N -1.004 118.068 119.070 0.003 0.000 2.363 56 H HA 0.017 4.561 4.556 -0.020 0.000 0.301 56 H C 1.670 177.022 175.328 0.039 0.000 1.074 56 H CA 1.322 57.380 56.048 0.015 0.000 1.354 56 H CB 0.112 29.889 29.762 0.026 0.000 1.397 56 H HN 0.060 nan 8.280 nan 0.000 0.516 57 M N 0.230 119.939 119.600 0.183 0.000 2.229 57 M HA -0.133 4.335 4.480 -0.020 0.000 0.264 57 M C 2.181 178.562 176.300 0.135 0.000 1.063 57 M CA 1.210 56.597 55.300 0.145 0.000 1.114 57 M CB -0.653 32.004 32.600 0.094 0.000 1.387 57 M HN 0.284 nan 8.290 nan 0.000 0.420 58 Q N 0.687 120.522 119.800 0.058 0.000 2.079 58 Q HA -0.127 4.201 4.340 -0.020 0.000 0.200 58 Q C 2.098 178.132 176.000 0.056 0.000 0.974 58 Q CA 1.775 57.595 55.803 0.028 0.000 0.840 58 Q CB -0.313 28.412 28.738 -0.023 0.000 0.898 58 Q HN 0.460 nan 8.270 nan 0.000 0.430 59 R N -0.642 119.871 120.500 0.021 0.000 2.115 59 R HA -0.012 4.316 4.340 -0.020 0.000 0.230 59 R C 2.205 178.530 176.300 0.042 0.000 1.111 59 R CA 0.832 56.932 56.100 -0.001 0.000 0.976 59 R CB -0.262 30.001 30.300 -0.061 0.000 0.870 59 R HN 0.399 nan 8.270 nan 0.000 0.445 60 L N 0.058 121.330 121.223 0.082 0.000 2.017 60 L HA -0.226 4.102 4.340 -0.020 0.000 0.208 60 L C 1.902 178.819 176.870 0.078 0.000 1.073 60 L CA 1.883 56.770 54.840 0.079 0.000 0.745 60 L CB -0.368 41.748 42.059 0.095 0.000 0.894 60 L HN 0.367 nan 8.230 nan 0.000 0.432 61 H N -0.284 118.811 119.070 0.042 0.000 2.353 61 H HA -0.179 4.365 4.556 -0.020 0.000 0.300 61 H C 1.904 177.252 175.328 0.034 0.000 1.090 61 H CA 1.901 57.974 56.048 0.042 0.000 1.327 61 H CB 0.088 29.862 29.762 0.021 0.000 1.383 61 H HN 0.353 nan 8.280 nan 0.000 0.508 62 D N -0.603 119.876 120.400 0.132 0.000 2.117 62 D HA -0.116 4.512 4.640 -0.020 0.000 0.197 62 D C 2.243 178.568 176.300 0.041 0.000 0.987 62 D CA 1.240 55.275 54.000 0.057 0.000 0.829 62 D CB -0.319 40.487 40.800 0.010 0.000 0.961 62 D HN 0.244 nan 8.370 nan 0.000 0.460 63 S N 0.509 116.244 115.700 0.059 0.000 2.368 63 S HA -0.126 4.332 4.470 -0.020 0.000 0.225 63 S C 2.111 176.808 174.600 0.161 0.000 1.030 63 S CA 1.127 59.388 58.200 0.100 0.000 0.999 63 S CB -0.222 63.037 63.200 0.099 0.000 0.844 63 S HN 0.374 nan 8.310 nan 0.000 0.459 64 A N 1.781 124.691 122.820 0.151 0.000 1.877 64 A HA -0.134 4.174 4.320 -0.020 0.000 0.216 64 A C 2.019 179.643 177.584 0.067 0.000 1.186 64 A CA 1.878 54.030 52.037 0.191 0.000 0.620 64 A CB -0.580 18.505 19.000 0.142 0.000 0.822 64 A HN 0.482 nan 8.150 nan 0.000 0.443 65 K N -0.214 120.214 120.400 0.046 0.000 2.063 65 K HA -0.138 4.170 4.320 -0.020 0.000 0.208 65 K C 1.780 178.343 176.600 -0.061 0.000 1.048 65 K CA 1.778 58.071 56.287 0.009 0.000 0.928 65 K CB -0.364 32.152 32.500 0.028 0.000 0.713 65 K HN 0.499 nan 8.250 nan 0.000 0.442 66 I N -0.051 120.464 120.570 -0.092 0.000 2.264 66 I HA -0.272 3.886 4.170 -0.020 0.000 0.248 66 I C 1.336 177.225 176.117 -0.380 0.000 1.111 66 I CA 1.347 62.514 61.300 -0.222 0.000 1.382 66 I CB -0.100 37.748 38.000 -0.253 0.000 1.060 66 I HN 0.223 nan 8.210 nan 0.000 0.418 67 Y N 0.203 120.307 120.300 -0.328 0.000 2.457 67 Y HA 0.199 4.737 4.550 -0.020 0.000 0.263 67 Y C 0.715 176.271 175.900 -0.574 0.000 1.164 67 Y CA -0.237 57.512 58.100 -0.584 0.000 1.274 67 Y CB 0.170 37.941 38.460 -1.150 0.000 1.097 67 Y HN 0.007 nan 8.280 nan 0.000 0.523 68 R N -1.240 119.143 120.500 -0.194 0.000 3.651 68 R HA -0.199 4.129 4.340 -0.020 0.000 0.292 68 R C -1.241 175.111 176.300 0.086 0.000 1.161 68 R CA 0.168 56.239 56.100 -0.048 0.000 0.787 68 R CB -2.628 27.665 30.300 -0.013 0.000 1.249 68 R HN 0.067 nan 8.270 nan 0.000 0.476 69 F N 2.645 122.668 119.950 0.122 0.000 2.471 69 F HA 0.212 4.727 4.527 -0.020 0.000 0.365 69 F C -1.056 174.710 175.800 -0.057 0.000 1.095 69 F CA -2.880 55.167 58.000 0.079 0.000 1.174 69 F CB 0.064 39.123 39.000 0.098 0.000 1.105 69 F HN -0.103 nan 8.300 nan 0.000 0.535 70 P HA 0.102 nan 4.420 nan 0.000 0.267 70 P C -0.794 176.454 177.300 -0.086 0.000 1.205 70 P CA 0.093 63.129 63.100 -0.107 0.000 0.765 70 P CB 1.311 32.841 31.700 -0.283 0.000 0.828 71 V N 3.388 123.270 119.914 -0.053 0.000 2.444 71 V HA 0.123 4.231 4.120 -0.020 0.000 0.294 71 V C 1.567 177.658 176.094 -0.005 0.000 1.022 71 V CA -0.093 62.164 62.300 -0.073 0.000 0.850 71 V CB 1.232 32.916 31.823 -0.231 0.000 0.992 71 V HN 0.668 nan 8.190 nan 0.000 0.426 72 S N 3.078 118.781 115.700 0.005 0.000 2.458 72 S HA 0.060 4.518 4.470 -0.020 0.000 0.223 72 S C 0.672 175.326 174.600 0.089 0.000 1.019 72 S CA -0.141 58.082 58.200 0.038 0.000 0.937 72 S CB -0.051 63.160 63.200 0.018 0.000 0.788 72 S HN 0.719 nan 8.310 nan 0.000 0.511 73 Q N 2.936 122.807 119.800 0.119 0.000 2.293 73 Q HA 0.530 4.858 4.340 -0.020 0.000 0.251 73 Q C 0.276 176.403 176.000 0.212 0.000 0.930 73 Q CA -0.163 55.733 55.803 0.156 0.000 0.893 73 Q CB 1.148 29.989 28.738 0.173 0.000 1.215 73 Q HN 0.514 nan 8.270 nan 0.000 0.425 74 S N 1.376 117.157 115.700 0.134 0.000 2.645 74 S HA 0.332 4.790 4.470 -0.020 0.000 0.266 74 S C 1.049 175.678 174.600 0.047 0.000 1.258 74 S CA -0.683 57.558 58.200 0.068 0.000 0.990 74 S CB 0.490 63.691 63.200 0.002 0.000 0.967 74 S HN 0.633 nan 8.310 nan 0.000 0.556 75 I N 0.577 121.084 120.570 -0.106 0.000 2.208 75 I HA -0.178 3.980 4.170 -0.020 0.000 0.245 75 I C 1.821 177.887 176.117 -0.084 0.000 1.097 75 I CA 1.491 62.736 61.300 -0.092 0.000 1.363 75 I CB -0.511 37.385 38.000 -0.174 0.000 1.051 75 I HN 0.656 nan 8.210 nan 0.000 0.413 76 D N 0.710 121.058 120.400 -0.086 0.000 2.178 76 D HA -0.156 4.472 4.640 -0.020 0.000 0.201 76 D C 2.080 178.335 176.300 -0.074 0.000 0.980 76 D CA 1.117 55.064 54.000 -0.089 0.000 0.842 76 D CB -0.084 40.677 40.800 -0.065 0.000 0.948 76 D HN 0.457 nan 8.370 nan 0.000 0.472 77 E N 0.206 120.382 120.200 -0.041 0.000 2.046 77 E HA -0.061 4.277 4.350 -0.020 0.000 0.190 77 E C 2.384 178.918 176.600 -0.110 0.000 0.982 77 E CA 0.310 56.692 56.400 -0.029 0.000 0.800 77 E CB -0.019 29.702 29.700 0.035 0.000 0.756 77 E HN 0.227 nan 8.360 nan 0.000 0.449 78 L N 0.397 121.556 121.223 -0.106 0.000 2.083 78 L HA -0.205 4.123 4.340 -0.020 0.000 0.209 78 L C 2.549 179.317 176.870 -0.170 0.000 1.083 78 L CA 1.053 55.778 54.840 -0.192 0.000 0.752 78 L CB -0.275 41.752 42.059 -0.055 0.000 0.899 78 L HN 0.223 nan 8.230 nan 0.000 0.433 79 M N -0.883 118.631 119.600 -0.142 0.000 2.099 79 M HA -0.204 4.264 4.480 -0.020 0.000 0.262 79 M C 2.287 178.558 176.300 -0.048 0.000 1.067 79 M CA 1.582 56.768 55.300 -0.189 0.000 1.124 79 M CB -0.345 31.957 32.600 -0.496 0.000 1.353 79 M HN 0.111 nan 8.290 nan 0.000 0.410 80 E N 1.018 121.165 120.200 -0.090 0.000 2.051 80 E HA -0.154 4.184 4.350 -0.020 0.000 0.192 80 E C 1.839 178.383 176.600 -0.093 0.000 0.991 80 E CA 2.079 58.449 56.400 -0.050 0.000 0.799 80 E CB -0.304 29.375 29.700 -0.036 0.000 0.748 80 E HN 0.381 nan 8.360 nan 0.000 0.449 81 A N 0.392 123.068 122.820 -0.239 0.000 1.917 81 A HA -0.253 4.055 4.320 -0.020 0.000 0.219 81 A C 2.734 180.083 177.584 -0.392 0.000 1.182 81 A CA 1.826 53.548 52.037 -0.524 0.000 0.633 81 A CB -1.490 16.720 19.000 -1.316 0.000 0.819 81 A HN 0.582 nan 8.150 nan 0.000 0.448 82 C N -0.342 118.806 119.300 -0.253 0.000 2.432 82 C HA -0.073 4.375 4.460 -0.020 0.000 0.277 82 C C 2.842 177.800 174.990 -0.055 0.000 1.249 82 C CA 1.389 60.331 59.018 -0.126 0.000 1.725 82 C CB -1.320 26.411 27.740 -0.014 0.000 2.028 82 C HN 0.635 nan 8.230 nan 0.000 0.477 83 R N 0.358 120.870 120.500 0.021 0.000 2.092 83 R HA -0.090 4.238 4.340 -0.020 0.000 0.231 83 R C 1.747 178.058 176.300 0.018 0.000 1.119 83 R CA 1.803 57.923 56.100 0.033 0.000 0.970 83 R CB -0.442 29.904 30.300 0.077 0.000 0.864 83 R HN 0.575 nan 8.270 nan 0.000 0.440 84 D N 0.068 120.473 120.400 0.008 0.000 2.178 84 D HA -0.120 4.508 4.640 -0.020 0.000 0.202 84 D C 1.892 178.230 176.300 0.062 0.000 0.974 84 D CA 1.194 55.216 54.000 0.036 0.000 0.841 84 D CB 0.031 40.865 40.800 0.056 0.000 0.953 84 D HN 0.206 nan 8.370 nan 0.000 0.478 85 V N -1.402 118.549 119.914 0.062 0.000 2.951 85 V HA 0.012 4.120 4.120 -0.020 0.000 0.255 85 V C 2.106 178.257 176.094 0.096 0.000 1.088 85 V CA 0.600 62.972 62.300 0.120 0.000 1.109 85 V CB -0.492 31.422 31.823 0.153 0.000 0.724 85 V HN 0.056 nan 8.190 nan 0.000 0.471 86 I N 0.205 120.802 120.570 0.045 0.000 2.286 86 I HA -0.096 4.063 4.170 -0.020 0.000 0.245 86 I C 3.033 179.179 176.117 0.049 0.000 1.104 86 I CA 1.568 62.888 61.300 0.033 0.000 1.397 86 I CB -0.255 37.742 38.000 -0.006 0.000 1.072 86 I HN 0.212 nan 8.210 nan 0.000 0.417 87 R N 0.661 121.187 120.500 0.045 0.000 2.062 87 R HA -0.126 4.202 4.340 -0.020 0.000 0.226 87 R C 2.226 178.555 176.300 0.048 0.000 1.125 87 R CA 0.870 56.995 56.100 0.042 0.000 0.966 87 R CB -0.296 30.024 30.300 0.033 0.000 0.861 87 R HN 0.001 nan 8.270 nan 0.000 0.433 88 K N 1.038 121.464 120.400 0.043 0.000 2.442 88 K HA -0.108 4.200 4.320 -0.020 0.000 0.200 88 K C 1.004 177.652 176.600 0.080 0.000 1.045 88 K CA 1.335 57.628 56.287 0.010 0.000 0.937 88 K CB -0.043 32.440 32.500 -0.029 0.000 0.757 88 K HN 0.111 nan 8.250 nan 0.000 0.474 89 N N 0.314 119.095 118.700 0.134 0.000 2.184 89 N HA 0.041 4.769 4.740 -0.020 0.000 0.206 89 N C -0.797 174.790 175.510 0.127 0.000 1.151 89 N CA 0.202 53.367 53.050 0.191 0.000 0.878 89 N CB 0.324 38.943 38.487 0.221 0.000 1.014 89 N HN 0.175 nan 8.380 nan 0.000 0.512 90 N N 0.522 119.276 118.700 0.090 0.000 2.740 90 N HA -0.164 4.564 4.740 -0.020 0.000 0.248 90 N C -1.204 174.340 175.510 0.057 0.000 1.062 90 N CA 0.537 53.626 53.050 0.066 0.000 0.704 90 N CB -1.373 37.153 38.487 0.065 0.000 0.968 90 N HN 0.305 nan 8.380 nan 0.000 0.547 91 L N -0.651 120.605 121.223 0.055 0.000 2.334 91 L HA 0.528 4.856 4.340 -0.020 0.000 0.275 91 L C 1.682 178.568 176.870 0.026 0.000 1.036 91 L CA -0.258 54.606 54.840 0.040 0.000 0.807 91 L CB 1.562 43.646 42.059 0.041 0.000 1.231 91 L HN 0.339 nan 8.230 nan 0.000 0.438 92 T N -3.721 110.844 114.554 0.018 0.000 2.955 92 T HA 0.118 4.456 4.350 -0.020 0.000 0.251 92 T C 0.474 175.174 174.700 -0.001 0.000 1.002 92 T CA 0.198 62.309 62.100 0.017 0.000 0.970 92 T CB 0.377 69.261 68.868 0.026 0.000 1.091 92 T HN 0.525 nan 8.240 nan 0.000 0.495 93 S N 0.296 115.984 115.700 -0.020 0.000 2.541 93 S HA 0.885 5.344 4.470 -0.020 0.000 0.280 93 S C -0.738 173.817 174.600 -0.075 0.000 1.112 93 S CA -0.153 58.003 58.200 -0.073 0.000 0.925 93 S CB 1.943 65.099 63.200 -0.073 0.000 1.067 93 S HN 1.307 nan 8.310 nan 0.000 0.479 94 A N 1.491 124.231 122.820 -0.134 0.000 2.452 94 A HA 0.610 4.918 4.320 -0.020 0.000 0.294 94 A C -2.313 175.196 177.584 -0.126 0.000 1.010 94 A CA -0.807 51.174 52.037 -0.093 0.000 0.613 94 A CB 0.081 19.035 19.000 -0.077 0.000 1.363 94 A HN 1.522 nan 8.150 nan 0.000 0.463 95 Y N 0.207 120.335 120.300 -0.286 0.000 2.352 95 Y HA 0.725 5.264 4.550 -0.018 0.000 0.339 95 Y C -0.931 174.655 175.900 -0.524 0.000 0.992 95 Y CA -0.739 57.176 58.100 -0.309 0.000 1.100 95 Y CB 1.129 39.513 38.460 -0.127 0.000 1.192 95 Y HN 0.567 nan 8.280 nan 0.000 0.458 96 I N 5.931 126.029 120.570 -0.787 0.000 2.441 96 I HA 0.444 4.602 4.170 -0.020 0.000 0.295 96 I C -0.793 174.990 176.117 -0.556 0.000 0.994 96 I CA -0.706 60.268 61.300 -0.544 0.000 1.144 96 I CB 1.784 39.554 38.000 -0.383 0.000 1.314 96 I HN 0.476 nan 8.210 nan 0.000 0.445 97 R N 7.156 127.527 120.500 -0.215 0.000 2.363 97 R HA 0.587 4.915 4.340 -0.020 0.000 0.297 97 R C -2.931 173.383 176.300 0.024 0.000 1.208 97 R CA -2.194 53.892 56.100 -0.024 0.000 1.121 97 R CB 0.794 31.196 30.300 0.169 0.000 1.124 97 R HN 0.219 nan 8.270 nan 0.000 0.561 98 P HA 0.274 nan 4.420 nan 0.000 0.282 98 P C -1.230 176.156 177.300 0.143 0.000 1.249 98 P CA -0.515 62.628 63.100 0.072 0.000 0.806 98 P CB 1.087 32.817 31.700 0.049 0.000 0.984 99 L N 3.441 124.757 121.223 0.155 0.000 2.505 99 L HA 0.513 4.841 4.340 -0.020 0.000 0.266 99 L C -1.481 175.534 176.870 0.241 0.000 0.954 99 L CA -0.574 54.386 54.840 0.200 0.000 0.852 99 L CB 1.256 43.386 42.059 0.119 0.000 1.282 99 L HN 0.314 nan 8.230 nan 0.000 0.403 100 I N 5.662 126.364 120.570 0.220 0.000 2.382 100 I HA 0.420 4.579 4.170 -0.020 0.000 0.286 100 I C -0.857 175.345 176.117 0.141 0.000 1.002 100 I CA -0.575 60.800 61.300 0.126 0.000 1.135 100 I CB 1.440 39.481 38.000 0.068 0.000 1.288 100 I HN 0.423 nan 8.210 nan 0.000 0.448 101 F N 4.697 124.596 119.950 -0.085 0.000 2.599 101 F HA 0.715 5.231 4.527 -0.019 0.000 0.311 101 F C -1.050 174.657 175.800 -0.156 0.000 1.076 101 F CA -1.237 56.672 58.000 -0.151 0.000 0.937 101 F CB 0.886 39.837 39.000 -0.082 0.000 1.282 101 F HN -0.059 nan 8.300 nan 0.000 0.460 102 V N 3.020 122.862 119.914 -0.120 0.000 2.488 102 V HA 0.513 4.621 4.120 -0.020 0.000 0.277 102 V C 0.757 176.936 176.094 0.142 0.000 1.046 102 V CA 0.495 62.734 62.300 -0.102 0.000 0.986 102 V CB 0.323 32.005 31.823 -0.235 0.000 0.989 102 V HN 1.112 nan 8.190 nan 0.000 0.475 103 G N 2.906 111.734 108.800 0.046 0.000 2.829 103 G HA2 0.133 4.081 3.960 -0.020 0.000 0.173 103 G HA3 0.133 4.081 3.960 -0.020 0.000 0.173 103 G C -0.147 174.862 174.900 0.181 0.000 1.476 103 G CA -0.301 44.922 45.100 0.205 0.000 1.072 103 G HN 0.612 nan 8.290 nan 0.000 0.577 104 D N 0.697 121.183 120.400 0.144 0.000 2.441 104 D HA 0.163 4.791 4.640 -0.020 0.000 0.243 104 D C 1.110 177.425 176.300 0.025 0.000 1.257 104 D CA -0.067 53.971 54.000 0.064 0.000 1.027 104 D CB 0.409 41.226 40.800 0.029 0.000 1.084 104 D HN 0.226 nan 8.370 nan 0.000 0.514 105 V N 0.963 120.896 119.914 0.032 0.000 3.337 105 V HA 0.616 4.724 4.120 -0.020 0.000 0.307 105 V C 0.611 176.703 176.094 -0.002 0.000 1.505 105 V CA 0.328 62.630 62.300 0.005 0.000 1.072 105 V CB 0.069 31.871 31.823 -0.036 0.000 0.929 105 V HN 0.580 nan 8.190 nan 0.000 0.455 106 G N 0.298 109.103 108.800 0.008 0.000 2.484 106 G HA2 0.011 3.959 3.960 -0.020 0.000 0.685 106 G HA3 0.011 3.959 3.960 -0.020 0.000 0.685 106 G C -0.345 174.584 174.900 0.049 0.000 1.294 106 G CA -0.118 44.983 45.100 0.003 0.000 0.879 106 G HN 0.013 nan 8.290 nan 0.000 0.646 107 M N 0.767 120.375 119.600 0.014 0.000 2.562 107 M HA 0.140 4.608 4.480 -0.020 0.000 0.257 107 M C 1.846 178.214 176.300 0.112 0.000 1.099 107 M CA 1.050 56.375 55.300 0.043 0.000 1.099 107 M CB -0.878 31.716 32.600 -0.010 0.000 1.427 107 M HN 0.952 nan 8.290 nan 0.000 0.489 108 G N -0.090 108.736 108.800 0.044 0.000 2.441 108 G HA2 0.249 4.197 3.960 -0.020 0.000 0.243 108 G HA3 0.249 4.197 3.960 -0.020 0.000 0.243 108 G C 1.011 175.815 174.900 -0.160 0.000 1.281 108 G CA -0.380 44.700 45.100 -0.033 0.000 0.854 108 G HN 0.157 nan 8.290 nan 0.000 0.560 109 V N 2.100 121.743 119.914 -0.452 0.000 2.469 109 V HA -0.104 4.005 4.120 -0.020 0.000 0.251 109 V C 1.117 177.113 176.094 -0.162 0.000 1.064 109 V CA 1.472 63.340 62.300 -0.720 0.000 1.066 109 V CB -0.694 30.765 31.823 -0.608 0.000 0.667 109 V HN 0.660 nan 8.190 nan 0.000 0.461 110 N N 1.379 120.009 118.700 -0.118 0.000 2.406 110 N HA 0.337 5.066 4.740 -0.020 0.000 0.251 110 N C -2.719 172.694 175.510 -0.161 0.000 1.069 110 N CA -1.044 51.948 53.050 -0.096 0.000 0.947 110 N CB 1.092 39.544 38.487 -0.059 0.000 1.111 110 N HN 0.355 nan 8.380 nan 0.000 0.497 111 P HA 0.063 nan 4.420 nan 0.000 0.267 111 P C -2.389 174.708 177.300 -0.338 0.000 1.200 111 P CA -0.801 61.937 63.100 -0.604 0.000 0.772 111 P CB 0.010 30.832 31.700 -1.465 0.000 0.855 112 P HA 0.072 nan 4.420 nan 0.000 0.268 112 P C -0.538 176.801 177.300 0.065 0.000 1.204 112 P CA -0.089 62.981 63.100 -0.050 0.000 0.768 112 P CB 0.435 32.121 31.700 -0.023 0.000 0.842 113 A N 2.668 125.535 122.820 0.078 0.000 2.561 113 A HA 0.355 4.663 4.320 -0.020 0.000 0.234 113 A C 1.571 179.235 177.584 0.134 0.000 1.055 113 A CA 0.839 52.949 52.037 0.122 0.000 0.756 113 A CB -1.337 17.703 19.000 0.066 0.000 0.986 113 A HN 0.975 nan 8.150 nan 0.000 0.505 114 G N 0.520 109.400 108.800 0.133 0.000 2.179 114 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.260 114 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.260 114 G C 0.226 175.162 174.900 0.061 0.000 0.977 114 G CA 0.882 46.020 45.100 0.063 0.000 0.641 114 G HN 2.142 nan 8.290 nan 0.000 0.533 115 Y N 0.883 121.169 120.300 -0.022 0.000 2.394 115 Y HA 0.658 5.196 4.550 -0.020 0.000 0.351 115 Y C 0.525 176.402 175.900 -0.039 0.000 1.272 115 Y CA -0.161 57.916 58.100 -0.038 0.000 1.508 115 Y CB 0.633 39.058 38.460 -0.058 0.000 1.369 115 Y HN 0.142 nan 8.280 nan 0.000 0.639 116 S N 0.152 115.775 115.700 -0.128 0.000 2.566 116 S HA 0.491 4.950 4.470 -0.020 0.000 0.298 116 S C -0.639 173.871 174.600 -0.151 0.000 1.083 116 S CA -0.594 57.470 58.200 -0.228 0.000 0.978 116 S CB 1.628 64.759 63.200 -0.116 0.000 1.073 116 S HN 0.942 nan 8.310 nan 0.000 0.491 117 T N -0.517 113.913 114.554 -0.207 0.000 2.934 117 T HA 0.534 4.872 4.350 -0.020 0.000 0.283 117 T C -0.863 173.666 174.700 -0.285 0.000 1.005 117 T CA -0.842 61.124 62.100 -0.224 0.000 1.041 117 T CB 0.780 69.517 68.868 -0.218 0.000 1.042 117 T HN 0.387 nan 8.240 nan 0.000 0.505 118 D N 0.630 120.689 120.400 -0.569 0.000 2.181 118 D HA 0.545 5.173 4.640 -0.020 0.000 0.248 118 D C -0.710 175.300 176.300 -0.482 0.000 1.020 118 D CA -0.284 53.352 54.000 -0.607 0.000 0.891 118 D CB 2.199 42.332 40.800 -1.111 0.000 1.187 118 D HN 0.375 nan 8.370 nan 0.000 0.443 119 V N 2.668 122.532 119.914 -0.083 0.000 2.638 119 V HA 0.465 4.573 4.120 -0.020 0.000 0.306 119 V C -0.319 175.925 176.094 0.250 0.000 1.052 119 V CA -0.698 61.688 62.300 0.143 0.000 0.885 119 V CB 2.034 34.042 31.823 0.308 0.000 0.999 119 V HN 0.391 nan 8.190 nan 0.000 0.424 120 I N 4.402 125.117 120.570 0.241 0.000 2.785 120 I HA 0.630 4.788 4.170 -0.020 0.000 0.302 120 I C -0.883 175.379 176.117 0.242 0.000 1.069 120 I CA -0.336 61.061 61.300 0.161 0.000 1.045 120 I CB 2.240 40.167 38.000 -0.122 0.000 1.236 120 I HN 0.485 nan 8.210 nan 0.000 0.429 121 I N 5.103 125.835 120.570 0.270 0.000 2.560 121 I HA 0.577 4.735 4.170 -0.020 0.000 0.283 121 I C -0.886 175.310 176.117 0.131 0.000 1.115 121 I CA -0.453 60.941 61.300 0.156 0.000 1.066 121 I CB 1.691 39.740 38.000 0.080 0.000 1.221 121 I HN 0.571 nan 8.210 nan 0.000 0.450 122 A N 4.853 127.720 122.820 0.078 0.000 2.342 122 A HA 0.959 5.268 4.320 -0.020 0.000 0.323 122 A C -0.597 177.074 177.584 0.144 0.000 1.125 122 A CA -0.474 51.652 52.037 0.148 0.000 0.785 122 A CB 1.569 20.622 19.000 0.089 0.000 1.221 122 A HN 0.758 nan 8.150 nan 0.000 0.463 123 A N 1.606 124.543 122.820 0.195 0.000 2.350 123 A HA 0.994 5.302 4.320 -0.020 0.000 0.324 123 A C -0.813 176.881 177.584 0.183 0.000 1.118 123 A CA -0.522 51.506 52.037 -0.014 0.000 0.783 123 A CB 0.555 19.552 19.000 -0.005 0.000 1.236 123 A HN 1.930 nan 8.150 nan 0.000 0.457 124 F N -1.320 118.717 119.950 0.144 0.000 2.725 124 F HA 0.636 5.150 4.527 -0.020 0.000 0.311 124 F C -3.518 172.341 175.800 0.099 0.000 1.121 124 F CA -2.405 55.649 58.000 0.089 0.000 0.978 124 F CB 0.383 39.407 39.000 0.040 0.000 1.274 124 F HN 0.277 nan 8.300 nan 0.000 0.440 125 P HA 0.129 nan 4.420 nan 0.000 0.269 125 P C -1.425 176.150 177.300 0.459 0.000 1.209 125 P CA 0.579 63.825 63.100 0.243 0.000 0.776 125 P CB 0.375 32.168 31.700 0.155 0.000 0.876 126 W N 2.766 124.152 121.300 0.142 0.000 3.132 126 W HA 0.493 5.141 4.660 -0.020 0.000 0.337 126 W C -0.126 176.429 176.519 0.061 0.000 1.082 126 W CA -0.608 56.823 57.345 0.143 0.000 1.242 126 W CB 1.330 30.871 29.460 0.135 0.000 1.354 126 W HN 0.462 nan 8.180 nan 0.000 0.461 127 G N 2.286 111.180 108.800 0.155 0.000 2.683 127 G HA2 0.435 4.383 3.960 -0.020 0.000 0.260 127 G HA3 0.435 4.383 3.960 -0.020 0.000 0.260 127 G C -0.198 174.609 174.900 -0.156 0.000 1.238 127 G CA -0.168 44.926 45.100 -0.011 0.000 0.934 127 G HN 0.911 nan 8.290 nan 0.000 0.534 128 A N -0.728 122.038 122.820 -0.089 0.000 2.566 128 A HA 0.161 4.469 4.320 -0.020 0.000 0.245 128 A C 0.974 178.465 177.584 -0.156 0.000 1.056 128 A CA 0.030 52.022 52.037 -0.074 0.000 0.757 128 A CB -0.176 18.816 19.000 -0.014 0.000 0.979 128 A HN 0.820 nan 8.150 nan 0.000 0.508 129 Y N 2.592 122.699 120.300 -0.321 0.000 2.151 129 Y HA -0.193 4.347 4.550 -0.016 0.000 0.284 129 Y C 1.426 177.202 175.900 -0.206 0.000 1.166 129 Y CA 2.478 60.342 58.100 -0.393 0.000 1.163 129 Y CB -0.008 38.258 38.460 -0.323 0.000 0.974 129 Y HN 0.570 nan 8.280 nan 0.000 0.511 130 L N -0.054 121.118 121.223 -0.085 0.000 2.741 130 L HA 0.377 4.706 4.340 -0.020 0.000 0.237 130 L C 0.486 177.310 176.870 -0.076 0.000 1.178 130 L CA 0.200 54.979 54.840 -0.102 0.000 0.973 130 L CB -0.466 41.610 42.059 0.029 0.000 1.255 130 L HN 0.340 nan 8.230 nan 0.000 0.498 131 G N -1.048 107.697 108.800 -0.091 0.000 2.375 131 G HA2 0.093 4.041 3.960 -0.020 0.000 0.663 131 G HA3 0.093 4.041 3.960 -0.020 0.000 0.663 131 G C 0.177 175.056 174.900 -0.035 0.000 1.391 131 G CA -0.400 44.665 45.100 -0.058 0.000 0.949 131 G HN -0.057 nan 8.290 nan 0.000 0.646 132 A N -0.477 122.326 122.820 -0.029 0.000 2.119 132 A HA 0.270 4.578 4.320 -0.020 0.000 0.217 132 A C 1.701 179.279 177.584 -0.009 0.000 1.153 132 A CA 2.140 54.166 52.037 -0.018 0.000 0.692 132 A CB -0.109 18.881 19.000 -0.017 0.000 0.799 132 A HN 0.563 nan 8.150 nan 0.000 0.458 133 E N -0.736 119.461 120.200 -0.005 0.000 2.489 133 E HA 0.273 4.612 4.350 -0.020 0.000 0.204 133 E C 1.937 178.546 176.600 0.015 0.000 1.006 133 E CA 0.659 57.061 56.400 0.003 0.000 0.936 133 E CB -0.138 29.564 29.700 0.003 0.000 1.002 133 E HN 0.500 nan 8.360 nan 0.000 0.488 134 A N 1.878 124.708 122.820 0.017 0.000 1.849 134 A HA -0.199 4.109 4.320 -0.020 0.000 0.217 134 A C 2.230 179.845 177.584 0.050 0.000 1.202 134 A CA 1.413 53.472 52.037 0.036 0.000 0.629 134 A CB -0.962 18.060 19.000 0.036 0.000 0.834 134 A HN 0.241 nan 8.150 nan 0.000 0.447 135 L N -0.909 120.347 121.223 0.055 0.000 2.129 135 L HA -0.260 4.068 4.340 -0.020 0.000 0.212 135 L C 2.440 179.343 176.870 0.055 0.000 1.087 135 L CA 1.972 56.856 54.840 0.075 0.000 0.757 135 L CB -0.690 41.426 42.059 0.095 0.000 0.896 135 L HN 0.529 nan 8.230 nan 0.000 0.434 136 E N -0.955 119.264 120.200 0.033 0.000 2.162 136 E HA -0.066 4.272 4.350 -0.020 0.000 0.193 136 E C 2.029 178.645 176.600 0.028 0.000 0.953 136 E CA 0.329 56.743 56.400 0.024 0.000 0.849 136 E CB -0.052 29.653 29.700 0.009 0.000 0.810 136 E HN 0.400 nan 8.360 nan 0.000 0.470 137 Q N 0.222 120.040 119.800 0.029 0.000 2.339 137 Q HA 0.229 4.557 4.340 -0.020 0.000 0.205 137 Q C 0.378 176.405 176.000 0.045 0.000 0.925 137 Q CA 0.492 56.314 55.803 0.032 0.000 0.898 137 Q CB 0.760 29.513 28.738 0.025 0.000 1.013 137 Q HN 0.239 nan 8.270 nan 0.000 0.504 138 G N 1.384 110.217 108.800 0.054 0.000 2.707 138 G HA2 -0.144 3.804 3.960 -0.020 0.000 0.686 138 G HA3 -0.144 3.804 3.960 -0.020 0.000 0.686 138 G C -0.712 174.232 174.900 0.074 0.000 1.315 138 G CA -0.295 44.850 45.100 0.074 0.000 0.832 138 G HN 0.262 nan 8.290 nan 0.000 0.573 139 I N -3.302 117.323 120.570 0.092 0.000 3.206 139 I HA 0.848 5.007 4.170 -0.020 0.000 0.313 139 I C -0.882 175.305 176.117 0.118 0.000 1.103 139 I CA -1.476 59.879 61.300 0.093 0.000 0.985 139 I CB 2.156 40.212 38.000 0.093 0.000 1.240 139 I HN 0.409 nan 8.210 nan 0.000 0.464 140 D N 2.548 123.030 120.400 0.136 0.000 2.280 140 D HA 0.626 5.254 4.640 -0.020 0.000 0.236 140 D C -0.514 175.967 176.300 0.301 0.000 1.082 140 D CA -0.051 54.071 54.000 0.203 0.000 0.834 140 D CB 1.916 42.813 40.800 0.162 0.000 1.100 140 D HN 0.892 nan 8.370 nan 0.000 0.486 141 A N 2.485 125.457 122.820 0.254 0.000 2.288 141 A HA 0.798 5.106 4.320 -0.020 0.000 0.328 141 A C -0.474 177.081 177.584 -0.048 0.000 1.123 141 A CA -0.737 51.387 52.037 0.145 0.000 0.861 141 A CB 1.719 20.771 19.000 0.087 0.000 1.272 141 A HN 0.596 nan 8.150 nan 0.000 0.490 142 M N 1.557 120.994 119.600 -0.271 0.000 2.326 142 M HA 0.440 4.908 4.480 -0.020 0.000 0.292 142 M C -1.760 174.414 176.300 -0.210 0.000 1.081 142 M CA -0.597 54.386 55.300 -0.529 0.000 0.919 142 M CB 1.784 33.688 32.600 -1.160 0.000 1.634 142 M HN 0.398 nan 8.290 nan 0.000 0.451 143 V N 3.579 123.420 119.914 -0.122 0.000 2.439 143 V HA 0.130 4.238 4.120 -0.020 0.000 0.271 143 V C 0.596 176.666 176.094 -0.040 0.000 1.040 143 V CA 0.078 62.347 62.300 -0.053 0.000 1.002 143 V CB 0.919 32.730 31.823 -0.021 0.000 1.000 143 V HN 0.941 nan 8.190 nan 0.000 0.477 144 S N 3.801 119.495 115.700 -0.009 0.000 2.584 144 S HA 0.081 4.540 4.470 -0.020 0.000 0.270 144 S C 1.409 176.027 174.600 0.029 0.000 1.346 144 S CA 0.069 58.292 58.200 0.039 0.000 1.018 144 S CB 0.946 64.205 63.200 0.098 0.000 0.899 144 S HN 1.061 nan 8.310 nan 0.000 0.542 145 S N 1.839 117.551 115.700 0.021 0.000 2.575 145 S HA 0.196 4.654 4.470 -0.020 0.000 0.215 145 S C -0.324 174.130 174.600 -0.244 0.000 0.966 145 S CA -0.628 57.499 58.200 -0.120 0.000 0.911 145 S CB -0.235 62.857 63.200 -0.180 0.000 0.780 145 S HN 0.648 nan 8.310 nan 0.000 0.514 146 W N 2.284 123.572 121.300 -0.020 0.000 2.478 146 W HA 0.565 5.210 4.660 -0.025 0.000 0.318 146 W C -0.282 176.223 176.519 -0.022 0.000 1.062 146 W CA -0.901 56.433 57.345 -0.019 0.000 1.210 146 W CB 0.793 30.241 29.460 -0.020 0.000 1.325 146 W HN 0.066 nan 8.180 nan 0.000 0.496 147 N N 2.103 120.926 118.700 0.206 0.000 2.489 147 N HA 0.408 5.136 4.740 -0.020 0.000 0.284 147 N C -0.035 175.545 175.510 0.117 0.000 1.158 147 N CA -0.954 52.164 53.050 0.113 0.000 0.965 147 N CB 0.834 39.353 38.487 0.054 0.000 1.195 147 N HN 0.105 nan 8.380 nan 0.000 0.506 148 R N 0.774 121.316 120.500 0.069 0.000 2.679 148 R HA 0.285 4.613 4.340 -0.020 0.000 0.269 148 R C -0.059 176.274 176.300 0.055 0.000 1.076 148 R CA -0.481 55.649 56.100 0.051 0.000 1.160 148 R CB 0.263 30.582 30.300 0.033 0.000 1.054 148 R HN 0.665 nan 8.270 nan 0.000 0.507 149 A N 1.368 124.217 122.820 0.049 0.000 2.565 149 A HA 0.290 4.598 4.320 -0.020 0.000 0.237 149 A C 0.404 178.017 177.584 0.049 0.000 1.053 149 A CA 0.344 52.413 52.037 0.054 0.000 0.755 149 A CB 0.023 19.056 19.000 0.055 0.000 0.980 149 A HN 0.776 nan 8.150 nan 0.000 0.506 150 A N 4.177 127.026 122.820 0.048 0.000 2.386 150 A HA 0.574 4.882 4.320 -0.020 0.000 0.248 150 A C -2.209 175.397 177.584 0.038 0.000 1.082 150 A CA -1.215 50.846 52.037 0.041 0.000 0.789 150 A CB -0.509 18.513 19.000 0.037 0.000 1.025 150 A HN 0.668 nan 8.150 nan 0.000 0.490 151 P HA 0.117 nan 4.420 nan 0.000 0.269 151 P C 0.194 177.507 177.300 0.022 0.000 1.209 151 P CA 0.559 63.677 63.100 0.029 0.000 0.776 151 P CB 0.253 31.971 31.700 0.030 0.000 0.876 152 N N -0.468 118.239 118.700 0.013 0.000 2.741 152 N HA -0.186 4.542 4.740 -0.020 0.000 0.250 152 N C 0.446 175.963 175.510 0.011 0.000 1.115 152 N CA 1.627 54.679 53.050 0.004 0.000 0.724 152 N CB -1.274 37.215 38.487 0.003 0.000 1.090 152 N HN 0.561 nan 8.380 nan 0.000 0.558 153 T N -3.550 111.018 114.554 0.024 0.000 3.499 153 T HA 0.439 4.777 4.350 -0.020 0.000 0.227 153 T C 0.442 175.174 174.700 0.053 0.000 0.946 153 T CA 0.193 62.317 62.100 0.040 0.000 1.368 153 T CB 0.300 69.198 68.868 0.049 0.000 1.227 153 T HN 0.029 nan 8.240 nan 0.000 0.398 154 I N 3.588 124.199 120.570 0.070 0.000 2.420 154 I HA 0.426 4.584 4.170 -0.020 0.000 0.282 154 I C -2.753 173.411 176.117 0.080 0.000 1.019 154 I CA -2.528 58.839 61.300 0.112 0.000 1.130 154 I CB 1.616 39.706 38.000 0.149 0.000 1.262 154 I HN 0.146 nan 8.210 nan 0.000 0.454 155 P HA -0.029 nan 4.420 nan 0.000 0.253 155 P C 1.018 178.339 177.300 0.034 0.000 1.170 155 P CA 0.246 63.339 63.100 -0.012 0.000 0.806 155 P CB 0.060 31.686 31.700 -0.122 0.000 0.775 156 T N -0.042 114.528 114.554 0.027 0.000 3.118 156 T HA 0.012 4.350 4.350 -0.020 0.000 0.260 156 T C 1.530 176.225 174.700 -0.009 0.000 1.139 156 T CA 0.679 62.796 62.100 0.029 0.000 1.085 156 T CB -0.297 68.588 68.868 0.029 0.000 0.934 156 T HN 0.282 nan 8.240 nan 0.000 0.518 157 A N 0.963 123.761 122.820 -0.038 0.000 2.119 157 A HA 0.685 4.993 4.320 -0.020 0.000 0.216 157 A C 1.475 179.010 177.584 -0.081 0.000 1.152 157 A CA 0.358 52.332 52.037 -0.105 0.000 0.708 157 A CB -0.506 18.423 19.000 -0.118 0.000 0.805 157 A HN 0.757 nan 8.150 nan 0.000 0.460 158 A N 0.038 122.850 122.820 -0.014 0.000 2.290 158 A HA 0.550 4.858 4.320 -0.020 0.000 0.310 158 A C 0.124 177.737 177.584 0.047 0.000 1.202 158 A CA -0.535 51.525 52.037 0.039 0.000 0.837 158 A CB 0.285 19.369 19.000 0.140 0.000 1.139 158 A HN 0.241 nan 8.150 nan 0.000 0.509 159 K N 2.292 122.674 120.400 -0.031 0.000 2.184 159 K HA 0.504 4.812 4.320 -0.020 0.000 0.259 159 K C -0.246 176.245 176.600 -0.181 0.000 1.119 159 K CA -0.009 56.181 56.287 -0.162 0.000 0.991 159 K CB 0.104 32.400 32.500 -0.340 0.000 1.522 159 K HN 0.784 nan 8.250 nan 0.000 0.405 160 A N 2.169 125.017 122.820 0.046 0.000 2.356 160 A HA 0.545 4.853 4.320 -0.020 0.000 0.323 160 A C 1.070 178.844 177.584 0.317 0.000 1.119 160 A CA -0.483 51.645 52.037 0.152 0.000 0.790 160 A CB 1.343 20.414 19.000 0.118 0.000 1.273 160 A HN 0.736 nan 8.150 nan 0.000 0.452 161 G N 1.280 110.298 108.800 0.363 0.000 2.491 161 G HA2 -0.069 3.879 3.960 -0.020 0.000 0.218 161 G HA3 -0.069 3.879 3.960 -0.020 0.000 0.218 161 G C 1.476 176.541 174.900 0.276 0.000 1.180 161 G CA 1.532 46.832 45.100 0.333 0.000 0.774 161 G HN 1.404 nan 8.290 nan 0.000 0.562 162 G N 1.177 110.090 108.800 0.188 0.000 2.507 162 G HA2 -0.317 3.631 3.960 -0.020 0.000 0.221 162 G HA3 -0.317 3.631 3.960 -0.020 0.000 0.221 162 G C 1.698 176.711 174.900 0.188 0.000 1.119 162 G CA 1.322 46.516 45.100 0.157 0.000 0.751 162 G HN 0.459 nan 8.290 nan 0.000 0.574 163 N N 0.093 118.941 118.700 0.246 0.000 2.223 163 N HA -0.114 4.614 4.740 -0.020 0.000 0.185 163 N C 1.588 177.203 175.510 0.175 0.000 1.016 163 N CA 0.817 53.994 53.050 0.211 0.000 0.863 163 N CB -0.525 38.103 38.487 0.235 0.000 0.983 163 N HN 0.409 nan 8.380 nan 0.000 0.429 164 Y N 1.374 121.752 120.300 0.130 0.000 2.716 164 Y HA 0.046 4.584 4.550 -0.020 0.000 0.302 164 Y C 2.048 177.971 175.900 0.038 0.000 1.160 164 Y CA 0.180 58.345 58.100 0.108 0.000 1.362 164 Y CB -0.504 38.048 38.460 0.153 0.000 0.988 164 Y HN 0.055 nan 8.280 nan 0.000 0.546 165 L N -1.724 119.546 121.223 0.079 0.000 2.093 165 L HA -0.240 4.088 4.340 -0.020 0.000 0.208 165 L C 2.671 179.475 176.870 -0.110 0.000 1.085 165 L CA 1.559 56.388 54.840 -0.019 0.000 0.755 165 L CB -0.617 41.424 42.059 -0.030 0.000 0.904 165 L HN 0.162 nan 8.230 nan 0.000 0.435 166 S N -0.675 114.964 115.700 -0.103 0.000 2.356 166 S HA -0.187 4.271 4.470 -0.020 0.000 0.223 166 S C 2.201 176.701 174.600 -0.167 0.000 1.032 166 S CA 1.833 59.949 58.200 -0.140 0.000 1.005 166 S CB -0.111 63.043 63.200 -0.078 0.000 0.867 166 S HN 0.393 nan 8.310 nan 0.000 0.449 167 S N 1.438 117.000 115.700 -0.230 0.000 2.399 167 S HA -0.047 4.411 4.470 -0.020 0.000 0.231 167 S C 1.665 176.205 174.600 -0.101 0.000 1.022 167 S CA 1.188 59.243 58.200 -0.242 0.000 0.983 167 S CB -0.519 62.323 63.200 -0.597 0.000 0.803 167 S HN 0.506 nan 8.310 nan 0.000 0.480 168 L N 1.719 122.897 121.223 -0.075 0.000 2.056 168 L HA 0.058 4.387 4.340 -0.020 0.000 0.207 168 L C 1.871 178.660 176.870 -0.134 0.000 1.078 168 L CA 1.573 56.382 54.840 -0.051 0.000 0.749 168 L CB -0.640 41.395 42.059 -0.040 0.000 0.901 168 L HN 0.265 nan 8.230 nan 0.000 0.433 169 L N -1.698 119.367 121.223 -0.263 0.000 2.017 169 L HA -0.187 4.141 4.340 -0.020 0.000 0.208 169 L C 2.424 179.153 176.870 -0.234 0.000 1.073 169 L CA 1.134 55.700 54.840 -0.457 0.000 0.745 169 L CB -0.691 40.758 42.059 -1.018 0.000 0.894 169 L HN 0.115 nan 8.230 nan 0.000 0.432 170 V N 0.108 119.953 119.914 -0.114 0.000 2.261 170 V HA -0.195 3.913 4.120 -0.020 0.000 0.246 170 V C 2.597 178.698 176.094 0.012 0.000 1.047 170 V CA 2.087 64.399 62.300 0.020 0.000 1.015 170 V CB -1.282 30.554 31.823 0.022 0.000 0.642 170 V HN 0.558 nan 8.190 nan 0.000 0.446 171 G N 0.125 108.925 108.800 -0.001 0.000 2.404 171 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.215 171 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.215 171 G C 1.893 176.799 174.900 0.011 0.000 1.174 171 G CA 1.310 46.425 45.100 0.026 0.000 0.780 171 G HN 0.628 nan 8.290 nan 0.000 0.537 172 S N 0.404 116.096 115.700 -0.014 0.000 2.399 172 S HA -0.126 4.332 4.470 -0.020 0.000 0.231 172 S C 2.049 176.626 174.600 -0.038 0.000 1.022 172 S CA 1.768 59.955 58.200 -0.023 0.000 0.983 172 S CB -0.292 62.883 63.200 -0.041 0.000 0.803 172 S HN 0.590 nan 8.310 nan 0.000 0.480 173 E N 1.714 121.886 120.200 -0.046 0.000 2.051 173 E HA -0.114 4.224 4.350 -0.020 0.000 0.192 173 E C 2.223 178.728 176.600 -0.159 0.000 0.991 173 E CA 1.023 57.350 56.400 -0.121 0.000 0.799 173 E CB -0.554 29.141 29.700 -0.008 0.000 0.748 173 E HN 0.660 nan 8.360 nan 0.000 0.449 174 A N 1.243 124.046 122.820 -0.028 0.000 1.908 174 A HA -0.213 4.095 4.320 -0.020 0.000 0.218 174 A C 2.184 179.885 177.584 0.195 0.000 1.181 174 A CA 1.740 53.818 52.037 0.067 0.000 0.627 174 A CB -0.506 18.520 19.000 0.044 0.000 0.818 174 A HN 0.200 nan 8.150 nan 0.000 0.445 175 R N -0.791 119.768 120.500 0.099 0.000 2.073 175 R HA -0.039 4.289 4.340 -0.020 0.000 0.234 175 R C 2.425 178.780 176.300 0.091 0.000 1.134 175 R CA 1.482 57.637 56.100 0.091 0.000 0.952 175 R CB -0.323 30.000 30.300 0.038 0.000 0.850 175 R HN 0.451 nan 8.270 nan 0.000 0.433 176 R N -0.225 120.299 120.500 0.040 0.000 2.159 176 R HA -0.129 4.199 4.340 -0.020 0.000 0.237 176 R C 1.112 177.534 176.300 0.203 0.000 1.131 176 R CA 1.327 57.461 56.100 0.056 0.000 0.982 176 R CB -0.215 30.068 30.300 -0.029 0.000 0.868 176 R HN 0.554 nan 8.270 nan 0.000 0.453 177 H N -1.320 117.847 119.070 0.162 0.000 2.519 177 H HA 0.149 4.692 4.556 -0.022 0.000 0.289 177 H C 0.831 176.238 175.328 0.131 0.000 1.040 177 H CA -0.087 56.081 56.048 0.201 0.000 1.165 177 H CB 0.774 30.730 29.762 0.323 0.000 1.462 177 H HN 0.440 nan 8.280 nan 0.000 0.555 178 G N 0.390 109.293 108.800 0.173 0.000 2.136 178 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.242 178 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.242 178 G C -0.510 174.314 174.900 -0.127 0.000 0.989 178 G CA -0.142 44.942 45.100 -0.027 0.000 0.682 178 G HN 0.337 nan 8.290 nan 0.000 0.522 179 Y N -0.985 119.356 120.300 0.068 0.000 2.534 179 Y HA 0.598 5.150 4.550 0.003 0.000 0.329 179 Y C 1.513 177.434 175.900 0.035 0.000 1.154 179 Y CA -0.696 57.437 58.100 0.056 0.000 1.192 179 Y CB 1.064 39.568 38.460 0.074 0.000 1.275 179 Y HN -0.006 nan 8.280 nan 0.000 0.491 180 Q N 0.292 120.211 119.800 0.197 0.000 2.212 180 Q HA 0.039 4.368 4.340 -0.020 0.000 0.199 180 Q C -0.202 175.852 176.000 0.091 0.000 0.950 180 Q CA 0.878 56.741 55.803 0.100 0.000 0.863 180 Q CB 0.389 29.171 28.738 0.072 0.000 0.944 180 Q HN 0.542 nan 8.270 nan 0.000 0.465 181 E N -1.837 118.438 120.200 0.126 0.000 2.412 181 E HA 0.594 4.932 4.350 -0.020 0.000 0.279 181 E C -1.300 175.342 176.600 0.069 0.000 0.984 181 E CA -0.517 55.941 56.400 0.097 0.000 0.788 181 E CB 1.386 31.152 29.700 0.111 0.000 1.277 181 E HN 0.047 nan 8.360 nan 0.000 0.455 182 G N 1.725 110.554 108.800 0.048 0.000 2.416 182 G HA2 0.660 4.608 3.960 -0.020 0.000 0.329 182 G HA3 0.660 4.608 3.960 -0.020 0.000 0.329 182 G C -0.736 174.174 174.900 0.016 0.000 1.173 182 G CA -0.583 44.523 45.100 0.009 0.000 0.929 182 G HN 0.427 nan 8.290 nan 0.000 0.475 183 I N 1.643 122.209 120.570 -0.006 0.000 2.362 183 I HA 0.469 4.627 4.170 -0.020 0.000 0.289 183 I C 0.522 176.638 176.117 -0.002 0.000 0.994 183 I CA -0.669 60.629 61.300 -0.004 0.000 1.158 183 I CB 1.881 39.870 38.000 -0.019 0.000 1.315 183 I HN 0.535 nan 8.210 nan 0.000 0.451 184 A N 7.652 130.477 122.820 0.007 0.000 2.306 184 A HA 0.796 5.104 4.320 -0.020 0.000 0.314 184 A C -0.529 177.060 177.584 0.009 0.000 1.164 184 A CA -0.501 51.548 52.037 0.019 0.000 0.822 184 A CB 0.786 19.806 19.000 0.032 0.000 1.130 184 A HN 0.687 nan 8.150 nan 0.000 0.496 185 L N 1.538 122.767 121.223 0.009 0.000 2.360 185 L HA 0.370 4.698 4.340 -0.020 0.000 0.271 185 L C 0.125 177.003 176.870 0.013 0.000 1.057 185 L CA -1.015 53.826 54.840 0.002 0.000 0.803 185 L CB 1.367 43.411 42.059 -0.025 0.000 1.207 185 L HN 0.920 nan 8.230 nan 0.000 0.445 186 D N 0.233 120.647 120.400 0.024 0.000 2.451 186 D HA 0.079 4.707 4.640 -0.020 0.000 0.259 186 D C 1.006 177.304 176.300 -0.004 0.000 1.201 186 D CA -0.576 53.442 54.000 0.030 0.000 1.028 186 D CB 0.707 41.546 40.800 0.064 0.000 1.095 186 D HN 0.294 nan 8.370 nan 0.000 0.539 187 V N -2.259 117.658 119.914 0.004 0.000 3.330 187 V HA -0.109 3.999 4.120 -0.020 0.000 0.273 187 V C 0.867 176.921 176.094 -0.067 0.000 1.179 187 V CA 1.069 63.358 62.300 -0.019 0.000 1.174 187 V CB -1.003 30.821 31.823 0.002 0.000 0.794 187 V HN 0.418 nan 8.190 nan 0.000 0.527 188 N N 1.055 119.696 118.700 -0.097 0.000 2.325 188 N HA 0.206 4.934 4.740 -0.020 0.000 0.182 188 N C 1.583 176.776 175.510 -0.528 0.000 1.088 188 N CA 1.057 53.957 53.050 -0.250 0.000 0.879 188 N CB 0.995 39.402 38.487 -0.133 0.000 0.983 188 N HN 0.783 nan 8.380 nan 0.000 0.471 189 G N 0.336 108.918 108.800 -0.362 0.000 2.134 189 G HA2 -0.239 3.710 3.960 -0.020 0.000 0.209 189 G HA3 -0.239 3.710 3.960 -0.020 0.000 0.209 189 G C -0.407 174.290 174.900 -0.338 0.000 0.993 189 G CA -0.226 44.668 45.100 -0.343 0.000 0.669 189 G HN 0.357 nan 8.290 nan 0.000 0.519 190 Y N -0.554 119.723 120.300 -0.039 0.000 2.534 190 Y HA 0.684 5.222 4.550 -0.020 0.000 0.329 190 Y C 1.367 177.233 175.900 -0.057 0.000 1.154 190 Y CA -1.509 56.560 58.100 -0.052 0.000 1.192 190 Y CB 1.047 39.479 38.460 -0.047 0.000 1.275 190 Y HN 0.053 nan 8.280 nan 0.000 0.491 191 I N 1.127 121.761 120.570 0.106 0.000 2.618 191 I HA -0.072 4.086 4.170 -0.020 0.000 0.284 191 I C 0.856 176.981 176.117 0.014 0.000 1.146 191 I CA 0.590 61.898 61.300 0.013 0.000 1.425 191 I CB 1.100 39.074 38.000 -0.044 0.000 1.383 191 I HN 0.722 nan 8.210 nan 0.000 0.562 192 S N 5.039 120.741 115.700 0.004 0.000 2.583 192 S HA 0.183 4.641 4.470 -0.020 0.000 0.203 192 S C 0.189 174.777 174.600 -0.021 0.000 0.952 192 S CA 0.420 58.623 58.200 0.005 0.000 0.887 192 S CB 0.308 63.519 63.200 0.019 0.000 0.857 192 S HN 0.851 nan 8.310 nan 0.000 0.611 193 E N -1.432 118.757 120.200 -0.018 0.000 2.368 193 E HA 0.440 4.778 4.350 -0.020 0.000 0.267 193 E C -0.292 176.306 176.600 -0.004 0.000 1.216 193 E CA -0.816 55.570 56.400 -0.022 0.000 0.891 193 E CB 0.051 29.744 29.700 -0.013 0.000 1.524 193 E HN 0.387 nan 8.360 nan 0.000 0.445 194 G N -0.602 108.206 108.800 0.013 0.000 2.562 194 G HA2 0.430 4.378 3.960 -0.020 0.000 0.275 194 G HA3 0.430 4.378 3.960 -0.020 0.000 0.275 194 G C 0.871 175.789 174.900 0.030 0.000 1.196 194 G CA -0.162 44.958 45.100 0.035 0.000 0.908 194 G HN 0.683 nan 8.290 nan 0.000 0.524 195 A N -0.515 122.329 122.820 0.041 0.000 1.986 195 A HA 0.169 4.477 4.320 -0.020 0.000 0.220 195 A C 1.857 179.441 177.584 -0.000 0.000 1.171 195 A CA 2.218 54.261 52.037 0.010 0.000 0.640 195 A CB -0.284 18.743 19.000 0.046 0.000 0.811 195 A HN 1.646 nan 8.150 nan 0.000 0.451 196 G N -0.660 108.193 108.800 0.089 0.000 5.021 196 G HA2 0.456 4.404 3.960 -0.020 0.000 0.254 196 G HA3 0.456 4.404 3.960 -0.020 0.000 0.254 196 G C -0.524 174.424 174.900 0.080 0.000 0.932 196 G CA 0.316 45.486 45.100 0.116 0.000 0.743 196 G HN 0.482 nan 8.290 nan 0.000 0.441 197 E N 0.298 120.545 120.200 0.079 0.000 2.363 197 E HA 0.250 4.588 4.350 -0.020 0.000 0.281 197 E C -1.425 175.217 176.600 0.070 0.000 0.953 197 E CA -0.932 55.518 56.400 0.083 0.000 0.778 197 E CB 0.786 30.551 29.700 0.107 0.000 1.220 197 E HN -0.081 nan 8.360 nan 0.000 0.431 198 N N 1.130 119.877 118.700 0.079 0.000 2.399 198 N HA 0.227 4.955 4.740 -0.020 0.000 0.250 198 N C -0.488 175.019 175.510 -0.004 0.000 1.272 198 N CA -0.356 52.703 53.050 0.015 0.000 0.928 198 N CB 0.769 39.261 38.487 0.009 0.000 1.158 198 N HN 0.430 nan 8.380 nan 0.000 0.463 199 L N 1.909 123.038 121.223 -0.157 0.000 2.341 199 L HA 0.538 4.866 4.340 -0.020 0.000 0.278 199 L C -1.378 175.233 176.870 -0.431 0.000 1.005 199 L CA -0.360 54.373 54.840 -0.177 0.000 0.818 199 L CB 0.475 42.457 42.059 -0.128 0.000 1.259 199 L HN 0.391 nan 8.230 nan 0.000 0.418 200 F N 2.600 122.275 119.950 -0.459 0.000 2.546 200 F HA 0.543 5.057 4.527 -0.021 0.000 0.320 200 F C 0.198 175.724 175.800 -0.456 0.000 1.076 200 F CA -0.529 57.106 58.000 -0.609 0.000 0.928 200 F CB 2.140 40.304 39.000 -1.394 0.000 1.189 200 F HN 0.424 nan 8.300 nan 0.000 0.465 201 E N 1.219 121.415 120.200 -0.008 0.000 2.317 201 E HA 0.689 5.027 4.350 -0.020 0.000 0.270 201 E C -1.614 175.127 176.600 0.236 0.000 0.885 201 E CA -0.995 55.444 56.400 0.064 0.000 0.760 201 E CB 3.206 32.903 29.700 -0.005 0.000 1.227 201 E HN 0.246 nan 8.360 nan 0.000 0.434 202 V N 2.404 122.451 119.914 0.222 0.000 2.531 202 V HA 0.442 4.550 4.120 -0.020 0.000 0.301 202 V C -0.734 175.485 176.094 0.209 0.000 1.034 202 V CA -0.741 61.727 62.300 0.281 0.000 0.865 202 V CB 1.703 33.677 31.823 0.252 0.000 0.995 202 V HN 0.504 nan 8.190 nan 0.000 0.424 203 K N 3.167 123.734 120.400 0.278 0.000 2.601 203 K HA 0.511 4.819 4.320 -0.020 0.000 0.249 203 K C -0.471 176.257 176.600 0.214 0.000 0.966 203 K CA -0.234 56.153 56.287 0.166 0.000 0.827 203 K CB 0.971 33.468 32.500 -0.004 0.000 1.178 203 K HN 0.591 nan 8.250 nan 0.000 0.437 204 D N 3.789 124.271 120.400 0.135 0.000 2.772 204 D HA -0.185 4.444 4.640 -0.020 0.000 0.233 204 D C 0.608 176.979 176.300 0.119 0.000 1.143 204 D CA 1.901 55.971 54.000 0.115 0.000 0.700 204 D CB -1.227 39.640 40.800 0.112 0.000 1.076 204 D HN 1.090 nan 8.370 nan 0.000 0.430 205 G N -2.138 106.736 108.800 0.123 0.000 2.184 205 G HA2 -0.312 3.636 3.960 -0.020 0.000 0.264 205 G HA3 -0.312 3.636 3.960 -0.020 0.000 0.264 205 G C 0.364 175.321 174.900 0.095 0.000 0.975 205 G CA 0.423 45.583 45.100 0.101 0.000 0.642 205 G HN 0.625 nan 8.290 nan 0.000 0.536 206 V N 0.991 120.985 119.914 0.133 0.000 2.483 206 V HA 0.711 4.820 4.120 -0.020 0.000 0.295 206 V C 0.344 176.462 176.094 0.041 0.000 1.035 206 V CA -0.917 61.389 62.300 0.010 0.000 0.896 206 V CB 1.788 33.545 31.823 -0.108 0.000 0.986 206 V HN 0.375 nan 8.190 nan 0.000 0.447 207 L N 5.098 126.278 121.223 -0.073 0.000 2.276 207 L HA 0.618 4.947 4.340 -0.020 0.000 0.286 207 L C -0.987 175.806 176.870 -0.130 0.000 1.061 207 L CA 0.462 55.347 54.840 0.074 0.000 0.807 207 L CB 0.488 42.636 42.059 0.148 0.000 1.177 207 L HN 0.444 nan 8.230 nan 0.000 0.429 208 F N 2.856 122.852 119.950 0.076 0.000 2.546 208 F HA 0.735 5.250 4.527 -0.019 0.000 0.320 208 F C 0.368 176.094 175.800 -0.124 0.000 1.076 208 F CA -0.549 57.440 58.000 -0.018 0.000 0.928 208 F CB 2.335 41.307 39.000 -0.047 0.000 1.189 208 F HN 0.408 nan 8.300 nan 0.000 0.465 209 T N 3.050 117.572 114.554 -0.053 0.000 3.097 209 T HA 0.446 4.784 4.350 -0.020 0.000 0.332 209 T C -3.073 171.484 174.700 -0.239 0.000 1.269 209 T CA -1.805 60.091 62.100 -0.340 0.000 1.076 209 T CB 1.749 70.130 68.868 -0.813 0.000 1.209 209 T HN 0.127 nan 8.240 nan 0.000 0.474 210 P HA 0.259 nan 4.420 nan 0.000 0.268 210 P C -2.443 174.740 177.300 -0.194 0.000 1.205 210 P CA -0.927 62.071 63.100 -0.170 0.000 0.771 210 P CB 0.072 31.696 31.700 -0.126 0.000 0.858 211 P HA 0.078 nan 4.420 nan 0.000 0.274 211 P C 0.392 177.589 177.300 -0.172 0.000 1.256 211 P CA -0.165 62.743 63.100 -0.320 0.000 0.795 211 P CB 0.490 32.031 31.700 -0.266 0.000 1.038 212 F N -0.250 119.667 119.950 -0.054 0.000 2.202 212 F HA -0.138 4.377 4.527 -0.020 0.000 0.301 212 F C 2.366 178.147 175.800 -0.030 0.000 1.082 212 F CA 1.839 59.814 58.000 -0.042 0.000 1.313 212 F CB -2.583 36.398 39.000 -0.033 0.000 1.024 212 F HN 0.280 nan 8.300 nan 0.000 0.495 213 T N -3.948 110.667 114.554 0.103 0.000 3.155 213 T HA -0.068 4.270 4.350 -0.020 0.000 0.264 213 T C 1.482 176.210 174.700 0.047 0.000 1.160 213 T CA 0.933 63.070 62.100 0.062 0.000 1.075 213 T CB -0.540 68.340 68.868 0.019 0.000 0.921 213 T HN 0.121 nan 8.240 nan 0.000 0.533 214 S N 1.279 117.002 115.700 0.038 0.000 2.685 214 S HA 0.366 4.824 4.470 -0.020 0.000 0.240 214 S C 0.875 175.509 174.600 0.056 0.000 0.967 214 S CA 0.222 58.447 58.200 0.042 0.000 1.009 214 S CB -0.604 62.599 63.200 0.005 0.000 0.776 214 S HN 0.637 nan 8.310 nan 0.000 0.467 215 S N 0.337 116.077 115.700 0.066 0.000 3.561 215 S HA -0.212 4.246 4.470 -0.020 0.000 0.318 215 S C 0.132 174.764 174.600 0.054 0.000 1.181 215 S CA 0.415 58.650 58.200 0.059 0.000 0.916 215 S CB -1.531 61.699 63.200 0.050 0.000 0.966 215 S HN 0.814 nan 8.310 nan 0.000 0.550 216 A N 0.657 123.523 122.820 0.077 0.000 2.305 216 A HA 0.747 5.056 4.320 -0.020 0.000 0.322 216 A C -0.031 177.598 177.584 0.076 0.000 1.187 216 A CA -0.497 51.582 52.037 0.070 0.000 0.825 216 A CB 0.862 19.902 19.000 0.068 0.000 1.164 216 A HN 0.930 nan 8.150 nan 0.000 0.498 217 L N 3.490 124.725 121.223 0.021 0.000 2.453 217 L HA 0.347 4.675 4.340 -0.020 0.000 0.272 217 L C -2.066 174.743 176.870 -0.103 0.000 1.182 217 L CA -1.225 53.585 54.840 -0.050 0.000 0.858 217 L CB 0.707 42.752 42.059 -0.023 0.000 1.120 217 L HN 0.395 nan 8.230 nan 0.000 0.474 218 P HA 0.100 nan 4.420 nan 0.000 0.252 218 P C -0.201 176.983 177.300 -0.194 0.000 1.694 218 P CA -0.033 62.710 63.100 -0.595 0.000 1.163 218 P CB -0.029 31.020 31.700 -1.085 0.000 1.934 219 G N 1.899 110.687 108.800 -0.019 0.000 2.305 219 G HA2 -0.060 3.889 3.960 -0.020 0.000 0.243 219 G HA3 -0.060 3.889 3.960 -0.020 0.000 0.243 219 G C 1.063 175.964 174.900 0.002 0.000 1.288 219 G CA -0.296 44.817 45.100 0.021 0.000 0.901 219 G HN 0.361 nan 8.290 nan 0.000 0.516 220 I N 1.530 122.070 120.570 -0.049 0.000 2.500 220 I HA -0.118 4.040 4.170 -0.020 0.000 0.252 220 I C 2.822 178.905 176.117 -0.057 0.000 1.142 220 I CA 1.105 62.322 61.300 -0.139 0.000 1.451 220 I CB 0.039 37.820 38.000 -0.364 0.000 1.093 220 I HN 0.520 nan 8.210 nan 0.000 0.430 221 T N 0.286 114.880 114.554 0.066 0.000 2.821 221 T HA -0.190 4.148 4.350 -0.020 0.000 0.267 221 T C 1.992 176.729 174.700 0.062 0.000 1.046 221 T CA 1.093 63.245 62.100 0.087 0.000 1.139 221 T CB -0.248 68.662 68.868 0.070 0.000 0.871 221 T HN 0.316 nan 8.240 nan 0.000 0.454 222 R N 1.159 121.752 120.500 0.155 0.000 2.083 222 R HA -0.171 4.158 4.340 -0.020 0.000 0.237 222 R C 2.171 178.618 176.300 0.245 0.000 1.137 222 R CA 2.209 58.509 56.100 0.334 0.000 0.951 222 R CB -0.472 29.993 30.300 0.276 0.000 0.851 222 R HN 0.383 nan 8.270 nan 0.000 0.434 223 D N -0.274 120.191 120.400 0.108 0.000 2.117 223 D HA -0.117 4.511 4.640 -0.020 0.000 0.197 223 D C 1.816 178.098 176.300 -0.029 0.000 0.987 223 D CA 1.613 55.647 54.000 0.057 0.000 0.829 223 D CB -0.023 40.777 40.800 -0.001 0.000 0.961 223 D HN 0.396 nan 8.370 nan 0.000 0.460 224 A N 0.188 122.900 122.820 -0.179 0.000 1.902 224 A HA -0.138 4.170 4.320 -0.020 0.000 0.217 224 A C 2.376 179.908 177.584 -0.088 0.000 1.181 224 A CA 1.289 53.100 52.037 -0.377 0.000 0.623 224 A CB -0.867 17.834 19.000 -0.497 0.000 0.818 224 A HN 0.397 nan 8.150 nan 0.000 0.443 225 I N -0.344 120.197 120.570 -0.048 0.000 2.226 225 I HA -0.268 3.891 4.170 -0.020 0.000 0.245 225 I C 2.306 178.428 176.117 0.008 0.000 1.100 225 I CA 1.254 62.509 61.300 -0.075 0.000 1.374 225 I CB -0.308 37.528 38.000 -0.272 0.000 1.057 225 I HN 0.331 nan 8.210 nan 0.000 0.413 226 I N 0.690 121.320 120.570 0.099 0.000 2.142 226 I HA -0.306 3.852 4.170 -0.020 0.000 0.240 226 I C 2.477 178.655 176.117 0.102 0.000 1.078 226 I CA 1.603 62.983 61.300 0.134 0.000 1.343 226 I CB -0.377 37.716 38.000 0.155 0.000 1.046 226 I HN 0.161 nan 8.210 nan 0.000 0.405 227 K N 0.627 121.082 120.400 0.091 0.000 2.097 227 K HA -0.124 4.185 4.320 -0.020 0.000 0.206 227 K C 2.103 178.789 176.600 0.142 0.000 1.049 227 K CA 1.177 57.534 56.287 0.116 0.000 0.933 227 K CB -0.155 32.360 32.500 0.025 0.000 0.717 227 K HN 0.286 nan 8.250 nan 0.000 0.442 228 L N 0.466 121.736 121.223 0.079 0.000 2.056 228 L HA -0.177 4.152 4.340 -0.020 0.000 0.207 228 L C 2.598 179.544 176.870 0.127 0.000 1.078 228 L CA 1.079 55.995 54.840 0.127 0.000 0.749 228 L CB -0.560 41.560 42.059 0.100 0.000 0.901 228 L HN 0.220 nan 8.230 nan 0.000 0.433 229 A N 0.149 123.020 122.820 0.084 0.000 1.902 229 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 229 A C 2.294 179.927 177.584 0.082 0.000 1.181 229 A CA 1.729 53.808 52.037 0.070 0.000 0.623 229 A CB -0.352 18.685 19.000 0.061 0.000 0.818 229 A HN 0.322 nan 8.150 nan 0.000 0.443 230 K N -0.557 119.903 120.400 0.101 0.000 2.057 230 K HA -0.135 4.173 4.320 -0.020 0.000 0.207 230 K C 1.948 178.613 176.600 0.108 0.000 1.049 230 K CA 1.316 57.660 56.287 0.096 0.000 0.931 230 K CB -0.120 32.447 32.500 0.111 0.000 0.714 230 K HN 0.350 nan 8.250 nan 0.000 0.440 231 E N 0.949 121.246 120.200 0.161 0.000 2.110 231 E HA -0.127 4.211 4.350 -0.020 0.000 0.193 231 E C 1.799 178.456 176.600 0.095 0.000 0.988 231 E CA 0.981 57.471 56.400 0.151 0.000 0.804 231 E CB -0.063 29.790 29.700 0.255 0.000 0.745 231 E HN 0.316 nan 8.360 nan 0.000 0.458 232 L N -0.370 120.908 121.223 0.091 0.000 2.610 232 L HA 0.059 4.387 4.340 -0.020 0.000 0.232 232 L C 1.352 178.249 176.870 0.045 0.000 1.149 232 L CA 0.495 55.371 54.840 0.061 0.000 0.872 232 L CB -0.262 41.830 42.059 0.055 0.000 0.992 232 L HN 0.229 nan 8.230 nan 0.000 0.447 233 G N 0.599 109.426 108.800 0.045 0.000 2.159 233 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.256 233 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.256 233 G C 0.240 175.157 174.900 0.028 0.000 0.977 233 G CA -0.158 44.961 45.100 0.032 0.000 0.652 233 G HN 0.314 nan 8.290 nan 0.000 0.531 234 I N 1.322 121.912 120.570 0.034 0.000 2.371 234 I HA 0.266 4.425 4.170 -0.020 0.000 0.290 234 I C 0.876 176.999 176.117 0.010 0.000 1.028 234 I CA -0.479 60.837 61.300 0.027 0.000 1.345 234 I CB 1.226 39.249 38.000 0.039 0.000 1.407 234 I HN 0.258 nan 8.210 nan 0.000 0.501 235 E N 6.006 126.197 120.200 -0.015 0.000 2.384 235 E HA 0.260 4.599 4.350 -0.020 0.000 0.266 235 E C -1.324 175.217 176.600 -0.099 0.000 1.012 235 E CA -0.335 56.034 56.400 -0.053 0.000 0.901 235 E CB 0.969 30.626 29.700 -0.071 0.000 0.967 235 E HN 0.365 nan 8.360 nan 0.000 0.435 236 V N 5.436 125.289 119.914 -0.101 0.000 2.604 236 V HA 0.468 4.576 4.120 -0.020 0.000 0.305 236 V C -0.300 175.677 176.094 -0.194 0.000 1.043 236 V CA -0.758 61.466 62.300 -0.127 0.000 0.888 236 V CB 1.813 33.626 31.823 -0.017 0.000 0.995 236 V HN 0.695 nan 8.190 nan 0.000 0.429 237 R N 2.692 123.006 120.500 -0.309 0.000 2.451 237 R HA 0.441 4.769 4.340 -0.020 0.000 0.307 237 R C -0.868 175.336 176.300 -0.160 0.000 0.965 237 R CA -0.540 55.400 56.100 -0.267 0.000 0.865 237 R CB 2.210 32.261 30.300 -0.414 0.000 1.174 237 R HN 0.719 nan 8.270 nan 0.000 0.455 238 E N 4.260 124.385 120.200 -0.125 0.000 2.044 238 E HA 0.060 4.399 4.350 -0.020 0.000 0.282 238 E C -0.454 176.077 176.600 -0.115 0.000 1.031 238 E CA -0.208 56.109 56.400 -0.139 0.000 0.824 238 E CB 1.117 30.703 29.700 -0.190 0.000 1.076 238 E HN 0.476 nan 8.360 nan 0.000 0.395 239 Q N 0.182 119.935 119.800 -0.078 0.000 2.482 239 Q HA 0.409 4.738 4.340 -0.020 0.000 0.286 239 Q C -1.002 174.936 176.000 -0.103 0.000 1.007 239 Q CA -0.979 54.779 55.803 -0.074 0.000 0.801 239 Q CB 0.973 29.709 28.738 -0.004 0.000 1.455 239 Q HN 0.154 nan 8.270 nan 0.000 0.398 240 V N 1.901 121.712 119.914 -0.172 0.000 2.763 240 V HA 0.117 4.225 4.120 -0.020 0.000 0.306 240 V C -0.042 175.924 176.094 -0.212 0.000 1.059 240 V CA 0.286 62.429 62.300 -0.262 0.000 1.138 240 V CB 0.229 31.739 31.823 -0.522 0.000 0.940 240 V HN 0.565 nan 8.190 nan 0.000 0.489 241 L N 4.482 125.608 121.223 -0.162 0.000 2.362 241 L HA 0.483 4.811 4.340 -0.020 0.000 0.275 241 L C 0.404 177.255 176.870 -0.031 0.000 0.998 241 L CA -0.369 54.402 54.840 -0.115 0.000 0.820 241 L CB 2.239 44.229 42.059 -0.115 0.000 1.270 241 L HN 0.794 nan 8.230 nan 0.000 0.415 242 S N 2.335 118.020 115.700 -0.024 0.000 2.593 242 S HA 0.201 4.659 4.470 -0.020 0.000 0.269 242 S C 1.095 175.668 174.600 -0.045 0.000 1.334 242 S CA -0.469 57.760 58.200 0.048 0.000 1.015 242 S CB 1.383 64.592 63.200 0.014 0.000 0.912 242 S HN 0.749 nan 8.310 nan 0.000 0.541 243 R N 1.645 122.115 120.500 -0.050 0.000 2.070 243 R HA -0.139 4.189 4.340 -0.020 0.000 0.233 243 R C 2.101 178.216 176.300 -0.308 0.000 1.137 243 R CA 2.145 58.160 56.100 -0.143 0.000 0.945 243 R CB -0.968 29.272 30.300 -0.099 0.000 0.845 243 R HN 0.975 nan 8.270 nan 0.000 0.430 244 E N 0.796 120.857 120.200 -0.231 0.000 2.333 244 E HA -0.112 4.226 4.350 -0.020 0.000 0.198 244 E C 1.482 177.910 176.600 -0.288 0.000 1.007 244 E CA 1.346 57.573 56.400 -0.288 0.000 0.845 244 E CB -0.272 29.431 29.700 0.004 0.000 0.766 244 E HN 0.418 nan 8.360 nan 0.000 0.507 245 S N 1.089 116.654 115.700 -0.225 0.000 2.442 245 S HA -0.088 4.370 4.470 -0.020 0.000 0.236 245 S C 2.122 176.596 174.600 -0.210 0.000 1.007 245 S CA 0.599 58.686 58.200 -0.188 0.000 0.965 245 S CB -0.662 62.422 63.200 -0.194 0.000 0.773 245 S HN 0.270 nan 8.310 nan 0.000 0.504 246 L N -0.424 120.597 121.223 -0.336 0.000 2.201 246 L HA -0.030 4.298 4.340 -0.020 0.000 0.212 246 L C 2.083 178.871 176.870 -0.137 0.000 1.105 246 L CA 1.306 55.977 54.840 -0.282 0.000 0.775 246 L CB -0.538 41.291 42.059 -0.382 0.000 0.913 246 L HN 0.412 nan 8.230 nan 0.000 0.440 247 Y N -1.379 118.915 120.300 -0.010 0.000 2.523 247 Y HA 0.044 4.582 4.550 -0.020 0.000 0.279 247 Y C 1.944 177.841 175.900 -0.005 0.000 1.139 247 Y CA -0.187 57.913 58.100 -0.000 0.000 1.296 247 Y CB 0.240 38.700 38.460 -0.000 0.000 1.045 247 Y HN 0.097 nan 8.280 nan 0.000 0.538 248 L N -0.662 120.608 121.223 0.078 0.000 2.664 248 L HA 0.361 4.689 4.340 -0.020 0.000 0.233 248 L C 1.097 177.969 176.870 0.004 0.000 1.113 248 L CA -0.420 54.442 54.840 0.036 0.000 0.896 248 L CB -0.001 42.058 42.059 0.001 0.000 1.163 248 L HN 0.009 nan 8.230 nan 0.000 0.497 249 A N 0.268 123.083 122.820 -0.008 0.000 2.407 249 A HA 0.079 4.387 4.320 -0.020 0.000 0.248 249 A C 0.662 178.273 177.584 0.044 0.000 1.082 249 A CA -0.234 51.800 52.037 -0.006 0.000 0.785 249 A CB 0.320 19.311 19.000 -0.014 0.000 1.020 249 A HN 0.135 nan 8.150 nan 0.000 0.489 250 D N 0.559 120.995 120.400 0.061 0.000 2.123 250 D HA -0.004 4.624 4.640 -0.020 0.000 0.200 250 D C 0.396 176.754 176.300 0.097 0.000 0.976 250 D CA 1.424 55.470 54.000 0.078 0.000 0.831 250 D CB 0.289 41.140 40.800 0.086 0.000 0.974 250 D HN 0.769 nan 8.370 nan 0.000 0.469 251 E N -0.729 119.544 120.200 0.122 0.000 2.416 251 E HA 0.580 4.919 4.350 -0.020 0.000 0.273 251 E C -1.326 175.375 176.600 0.169 0.000 0.935 251 E CA -0.855 55.641 56.400 0.160 0.000 0.784 251 E CB 3.580 33.403 29.700 0.206 0.000 1.301 251 E HN -0.199 nan 8.360 nan 0.000 0.454 252 V N 2.151 122.191 119.914 0.209 0.000 3.000 252 V HA 0.743 4.852 4.120 -0.020 0.000 0.300 252 V C -2.072 174.189 176.094 0.279 0.000 1.251 252 V CA -0.489 61.904 62.300 0.155 0.000 0.972 252 V CB 1.327 33.201 31.823 0.086 0.000 1.065 252 V HN 0.716 nan 8.190 nan 0.000 0.431 253 F N 3.696 123.727 119.950 0.134 0.000 2.713 253 F HA 0.849 5.364 4.527 -0.021 0.000 0.311 253 F C -1.258 174.644 175.800 0.171 0.000 1.141 253 F CA -1.220 56.850 58.000 0.116 0.000 0.939 253 F CB 1.656 40.692 39.000 0.060 0.000 1.325 253 F HN 0.502 nan 8.300 nan 0.000 0.453 254 M N 2.183 122.008 119.600 0.376 0.000 2.598 254 M HA 0.689 5.157 4.480 -0.020 0.000 0.317 254 M C -0.779 175.726 176.300 0.341 0.000 1.179 254 M CA -0.848 54.618 55.300 0.276 0.000 0.936 254 M CB 2.491 35.202 32.600 0.185 0.000 1.713 254 M HN 0.803 nan 8.290 nan 0.000 0.460 255 S N 0.207 116.078 115.700 0.285 0.000 2.568 255 S HA 1.021 5.479 4.470 -0.020 0.000 0.293 255 S C -0.584 174.094 174.600 0.130 0.000 1.089 255 S CA -0.641 57.677 58.200 0.196 0.000 0.945 255 S CB 2.275 65.645 63.200 0.283 0.000 1.077 255 S HN 1.108 nan 8.310 nan 0.000 0.485 256 G N 0.212 109.054 108.800 0.069 0.000 2.411 256 G HA2 0.430 4.378 3.960 -0.020 0.000 0.295 256 G HA3 0.430 4.378 3.960 -0.020 0.000 0.295 256 G C 0.040 174.997 174.900 0.094 0.000 1.542 256 G CA -0.217 44.929 45.100 0.078 0.000 0.814 256 G HN 0.580 nan 8.290 nan 0.000 0.557 257 T N 0.989 115.642 114.554 0.164 0.000 2.746 257 T HA -0.007 4.331 4.350 -0.020 0.000 0.267 257 T C 2.727 177.558 174.700 0.219 0.000 1.039 257 T CA 2.676 64.915 62.100 0.233 0.000 1.142 257 T CB -0.236 68.775 68.868 0.238 0.000 0.866 257 T HN 0.931 nan 8.240 nan 0.000 0.444 258 A N 1.225 124.133 122.820 0.147 0.000 1.872 258 A HA 0.378 4.686 4.320 -0.020 0.000 0.214 258 A C 2.442 180.015 177.584 -0.017 0.000 1.187 258 A CA 1.409 53.443 52.037 -0.006 0.000 0.614 258 A CB -0.840 17.913 19.000 -0.412 0.000 0.826 258 A HN 0.480 nan 8.150 nan 0.000 0.442 259 A N -1.262 121.553 122.820 -0.009 0.000 2.238 259 A HA 0.298 4.606 4.320 -0.020 0.000 0.208 259 A C 0.874 178.503 177.584 0.075 0.000 1.177 259 A CA 1.073 53.164 52.037 0.090 0.000 0.804 259 A CB -0.394 18.686 19.000 0.133 0.000 0.823 259 A HN 0.607 nan 8.150 nan 0.000 0.482 260 E N -1.305 118.923 120.200 0.047 0.000 3.365 260 E HA -0.272 4.066 4.350 -0.020 0.000 0.433 260 E C -0.270 176.216 176.600 -0.190 0.000 1.581 260 E CA 1.902 58.255 56.400 -0.079 0.000 1.316 260 E CB -0.958 28.801 29.700 0.098 0.000 1.452 260 E HN 0.505 nan 8.360 nan 0.000 0.452 261 I N 1.320 121.777 120.570 -0.188 0.000 2.437 261 I HA 0.232 4.390 4.170 -0.020 0.000 0.279 261 I C -0.794 175.317 176.117 -0.011 0.000 1.028 261 I CA -0.272 60.925 61.300 -0.172 0.000 1.142 261 I CB 1.659 39.402 38.000 -0.428 0.000 1.266 261 I HN 0.118 nan 8.210 nan 0.000 0.461 262 T N 6.902 121.515 114.554 0.098 0.000 2.788 262 T HA 0.351 4.689 4.350 -0.020 0.000 0.296 262 T C -2.492 172.314 174.700 0.175 0.000 1.009 262 T CA -1.438 60.736 62.100 0.123 0.000 0.949 262 T CB 1.385 70.333 68.868 0.133 0.000 0.946 262 T HN 0.181 nan 8.240 nan 0.000 0.453 263 P HA 0.194 nan 4.420 nan 0.000 0.269 263 P C -0.862 176.538 177.300 0.166 0.000 1.209 263 P CA -0.385 62.813 63.100 0.164 0.000 0.776 263 P CB 0.565 32.320 31.700 0.091 0.000 0.876 264 V N 4.723 124.749 119.914 0.187 0.000 2.326 264 V HA 0.214 4.322 4.120 -0.020 0.000 0.281 264 V C 1.587 177.762 176.094 0.135 0.000 1.015 264 V CA -0.308 62.082 62.300 0.151 0.000 0.823 264 V CB 0.869 32.779 31.823 0.145 0.000 1.009 264 V HN 0.574 nan 8.190 nan 0.000 0.436 265 R N 2.927 123.497 120.500 0.116 0.000 2.240 265 R HA 0.147 4.475 4.340 -0.020 0.000 0.203 265 R C 0.601 176.964 176.300 0.106 0.000 1.011 265 R CA 0.731 56.892 56.100 0.101 0.000 1.007 265 R CB 0.235 30.584 30.300 0.081 0.000 0.911 265 R HN 0.653 nan 8.270 nan 0.000 0.468 266 S N -0.816 114.959 115.700 0.125 0.000 2.565 266 S HA 0.540 4.998 4.470 -0.020 0.000 0.269 266 S C -1.063 173.642 174.600 0.175 0.000 1.153 266 S CA -0.937 57.348 58.200 0.141 0.000 0.835 266 S CB 2.485 65.762 63.200 0.129 0.000 1.122 266 S HN -0.067 nan 8.310 nan 0.000 0.462 267 V N 2.127 122.162 119.914 0.201 0.000 2.569 267 V HA 0.485 4.593 4.120 -0.020 0.000 0.301 267 V C -0.895 175.355 176.094 0.260 0.000 1.044 267 V CA -0.568 61.863 62.300 0.218 0.000 0.874 267 V CB 1.255 33.204 31.823 0.211 0.000 1.002 267 V HN 1.104 nan 8.190 nan 0.000 0.424 268 D N 3.973 124.494 120.400 0.202 0.000 2.772 268 D HA -0.196 4.432 4.640 -0.020 0.000 0.233 268 D C 1.345 177.759 176.300 0.190 0.000 1.143 268 D CA 1.875 55.982 54.000 0.179 0.000 0.700 268 D CB -1.127 39.764 40.800 0.151 0.000 1.076 268 D HN 1.520 nan 8.370 nan 0.000 0.430 269 G N -0.847 108.107 108.800 0.258 0.000 2.205 269 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.261 269 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.261 269 G C 0.408 175.343 174.900 0.058 0.000 0.980 269 G CA 0.275 45.454 45.100 0.132 0.000 0.632 269 G HN 0.537 nan 8.290 nan 0.000 0.533 270 I N 1.719 122.318 120.570 0.048 0.000 2.312 270 I HA 0.216 4.375 4.170 -0.020 0.000 0.291 270 I C 0.933 177.096 176.117 0.078 0.000 1.031 270 I CA -0.470 60.837 61.300 0.011 0.000 1.293 270 I CB 1.423 39.359 38.000 -0.106 0.000 1.403 270 I HN 0.255 nan 8.210 nan 0.000 0.484 271 Q N 5.256 125.090 119.800 0.057 0.000 2.330 271 Q HA 0.148 4.476 4.340 -0.020 0.000 0.279 271 Q C -1.085 174.965 176.000 0.084 0.000 1.024 271 Q CA -0.120 55.724 55.803 0.068 0.000 0.900 271 Q CB 1.037 29.804 28.738 0.048 0.000 1.221 271 Q HN 0.463 nan 8.270 nan 0.000 0.396 272 V N 5.650 125.620 119.914 0.093 0.000 2.364 272 V HA 0.405 4.513 4.120 -0.020 0.000 0.272 272 V C 1.010 177.153 176.094 0.082 0.000 1.036 272 V CA 0.664 63.023 62.300 0.097 0.000 0.880 272 V CB 0.109 31.997 31.823 0.109 0.000 0.991 272 V HN 1.151 nan 8.190 nan 0.000 0.460 273 G N 6.006 114.850 108.800 0.073 0.000 2.611 273 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.301 273 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.301 273 G C 0.529 175.462 174.900 0.054 0.000 1.233 273 G CA 0.743 45.881 45.100 0.064 0.000 0.993 273 G HN 0.703 nan 8.290 nan 0.000 0.553 274 E N 1.575 121.806 120.200 0.052 0.000 2.478 274 E HA 0.396 4.734 4.350 -0.020 0.000 0.194 274 E C 1.871 178.497 176.600 0.043 0.000 1.045 274 E CA 1.673 58.099 56.400 0.043 0.000 0.868 274 E CB -0.072 29.651 29.700 0.039 0.000 0.885 274 E HN 2.072 nan 8.360 nan 0.000 0.505 275 G N 0.274 109.105 108.800 0.052 0.000 2.157 275 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.239 275 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.239 275 G C 0.363 175.293 174.900 0.051 0.000 0.982 275 G CA 0.090 45.221 45.100 0.053 0.000 0.650 275 G HN 0.043 nan 8.290 nan 0.000 0.527 276 R N -1.006 119.524 120.500 0.051 0.000 3.150 276 R HA 0.668 4.996 4.340 -0.020 0.000 0.236 276 R C 0.446 176.778 176.300 0.054 0.000 1.469 276 R CA -0.252 55.876 56.100 0.046 0.000 1.045 276 R CB -0.269 30.053 30.300 0.037 0.000 1.481 276 R HN 0.469 nan 8.270 nan 0.000 0.506 277 C N 1.344 120.672 119.300 0.045 0.000 2.653 277 C HA 0.508 4.956 4.460 -0.020 0.000 0.421 277 C C 1.118 176.134 174.990 0.043 0.000 1.334 277 C CA -0.008 59.036 59.018 0.043 0.000 1.885 277 C CB -0.647 27.108 27.740 0.024 0.000 2.645 277 C HN 0.706 nan 8.230 nan 0.000 0.601 278 G N 6.422 115.255 108.800 0.055 0.000 2.537 278 G HA2 0.431 4.379 3.960 -0.020 0.000 0.273 278 G HA3 0.431 4.379 3.960 -0.020 0.000 0.273 278 G C -1.256 173.667 174.900 0.039 0.000 1.189 278 G CA -0.523 44.614 45.100 0.060 0.000 0.881 278 G HN 0.638 nan 8.290 nan 0.000 0.535 279 P HA -0.124 nan 4.420 nan 0.000 0.215 279 P C 1.928 179.242 177.300 0.023 0.000 1.157 279 P CA 0.942 64.061 63.100 0.031 0.000 0.868 279 P CB 0.116 31.838 31.700 0.038 0.000 0.788 280 V N 0.336 120.274 119.914 0.042 0.000 2.427 280 V HA -0.173 3.935 4.120 -0.020 0.000 0.248 280 V C 2.727 178.805 176.094 -0.027 0.000 1.051 280 V CA 2.477 64.800 62.300 0.037 0.000 1.048 280 V CB -1.952 29.926 31.823 0.092 0.000 0.666 280 V HN 0.181 nan 8.190 nan 0.000 0.456 281 T N -0.504 114.018 114.554 -0.053 0.000 2.746 281 T HA -0.213 4.125 4.350 -0.020 0.000 0.267 281 T C 1.984 176.546 174.700 -0.230 0.000 1.039 281 T CA 1.494 63.427 62.100 -0.280 0.000 1.142 281 T CB -0.196 68.538 68.868 -0.222 0.000 0.866 281 T HN 0.424 nan 8.240 nan 0.000 0.444 282 K N 0.695 121.038 120.400 -0.096 0.000 2.032 282 K HA -0.086 4.222 4.320 -0.020 0.000 0.209 282 K C 2.644 179.223 176.600 -0.036 0.000 1.048 282 K CA 1.237 57.496 56.287 -0.046 0.000 0.927 282 K CB -0.146 32.350 32.500 -0.007 0.000 0.712 282 K HN 0.250 nan 8.250 nan 0.000 0.441 283 R N 0.445 120.926 120.500 -0.032 0.000 2.080 283 R HA -0.141 4.187 4.340 -0.020 0.000 0.236 283 R C 2.315 178.596 176.300 -0.031 0.000 1.137 283 R CA 1.473 57.565 56.100 -0.014 0.000 0.943 283 R CB -0.402 29.897 30.300 -0.002 0.000 0.846 283 R HN 0.168 nan 8.270 nan 0.000 0.431 284 I N 1.090 121.604 120.570 -0.094 0.000 2.163 284 I HA -0.293 3.865 4.170 -0.020 0.000 0.243 284 I C 2.550 178.589 176.117 -0.129 0.000 1.085 284 I CA 1.508 62.727 61.300 -0.135 0.000 1.347 284 I CB -1.291 36.541 38.000 -0.281 0.000 1.044 284 I HN 0.326 nan 8.210 nan 0.000 0.408 285 Q N 0.697 120.398 119.800 -0.164 0.000 2.061 285 Q HA -0.249 4.079 4.340 -0.020 0.000 0.204 285 Q C 2.308 178.389 176.000 0.134 0.000 0.984 285 Q CA 1.883 57.647 55.803 -0.066 0.000 0.846 285 Q CB 0.023 28.756 28.738 -0.007 0.000 0.902 285 Q HN 0.559 nan 8.270 nan 0.000 0.421 286 Q N -0.505 119.369 119.800 0.123 0.000 2.084 286 Q HA -0.166 4.162 4.340 -0.020 0.000 0.202 286 Q C 2.057 178.128 176.000 0.119 0.000 0.978 286 Q CA 1.309 57.207 55.803 0.159 0.000 0.844 286 Q CB -0.204 28.588 28.738 0.089 0.000 0.898 286 Q HN 0.458 nan 8.270 nan 0.000 0.426 287 A N 0.515 123.374 122.820 0.066 0.000 1.969 287 A HA -0.177 4.131 4.320 -0.020 0.000 0.218 287 A C 1.842 179.434 177.584 0.015 0.000 1.169 287 A CA 0.984 53.050 52.037 0.049 0.000 0.635 287 A CB -0.660 18.376 19.000 0.059 0.000 0.810 287 A HN 0.442 nan 8.150 nan 0.000 0.445 288 F N -0.460 119.378 119.950 -0.186 0.000 2.113 288 F HA -0.090 4.426 4.527 -0.019 0.000 0.297 288 F C 1.745 177.269 175.800 -0.459 0.000 1.103 288 F CA 1.593 59.367 58.000 -0.377 0.000 1.248 288 F CB -0.266 38.384 39.000 -0.584 0.000 0.999 288 F HN 0.197 nan 8.300 nan 0.000 0.475 289 F N 0.523 120.434 119.950 -0.064 0.000 2.293 289 F HA 0.157 4.672 4.527 -0.021 0.000 0.297 289 F C 2.663 178.385 175.800 -0.130 0.000 1.089 289 F CA 0.945 58.918 58.000 -0.045 0.000 1.377 289 F CB -1.455 37.644 39.000 0.165 0.000 1.051 289 F HN 0.023 nan 8.300 nan 0.000 0.511 290 G N 0.137 108.965 108.800 0.047 0.000 2.527 290 G HA2 -0.201 3.748 3.960 -0.020 0.000 0.219 290 G HA3 -0.201 3.748 3.960 -0.020 0.000 0.219 290 G C 1.731 176.553 174.900 -0.130 0.000 1.117 290 G CA 0.562 45.657 45.100 -0.009 0.000 0.759 290 G HN 0.344 nan 8.290 nan 0.000 0.556 291 L N -0.983 120.025 121.223 -0.360 0.000 2.141 291 L HA 0.073 4.402 4.340 -0.020 0.000 0.209 291 L C 2.173 178.792 176.870 -0.418 0.000 1.094 291 L CA 0.738 55.285 54.840 -0.489 0.000 0.763 291 L CB -0.225 41.297 42.059 -0.894 0.000 0.908 291 L HN 0.248 nan 8.230 nan 0.000 0.437 292 F N -1.381 118.568 119.950 -0.002 0.000 2.789 292 F HA -0.022 4.493 4.527 -0.020 0.000 0.300 292 F C 2.373 178.325 175.800 0.253 0.000 1.132 292 F CA 0.708 58.771 58.000 0.105 0.000 1.404 292 F CB -0.352 38.640 39.000 -0.014 0.000 1.114 292 F HN 0.080 nan 8.300 nan 0.000 0.584 293 T N -4.136 110.540 114.554 0.203 0.000 3.014 293 T HA 0.412 4.750 4.350 -0.020 0.000 0.250 293 T C 1.812 176.318 174.700 -0.325 0.000 1.060 293 T CA 0.592 62.732 62.100 0.066 0.000 1.040 293 T CB 0.448 69.336 68.868 0.034 0.000 0.971 293 T HN 0.343 nan 8.240 nan 0.000 0.497 294 G N 1.448 109.979 108.800 -0.448 0.000 2.175 294 G HA2 -0.266 3.683 3.960 -0.020 0.000 0.244 294 G HA3 -0.266 3.683 3.960 -0.020 0.000 0.244 294 G C 0.617 175.331 174.900 -0.309 0.000 0.982 294 G CA 0.393 45.032 45.100 -0.769 0.000 0.641 294 G HN 0.562 nan 8.290 nan 0.000 0.527 295 E N -0.113 119.979 120.200 -0.180 0.000 2.152 295 E HA 0.040 4.378 4.350 -0.020 0.000 0.192 295 E C 0.740 177.298 176.600 -0.071 0.000 0.983 295 E CA 1.115 57.456 56.400 -0.099 0.000 0.818 295 E CB 0.063 29.732 29.700 -0.052 0.000 0.758 295 E HN 0.433 nan 8.360 nan 0.000 0.467 296 T N 1.487 116.001 114.554 -0.067 0.000 2.767 296 T HA 0.097 4.435 4.350 -0.020 0.000 0.288 296 T C -0.309 174.371 174.700 -0.032 0.000 0.963 296 T CA -0.375 61.708 62.100 -0.027 0.000 1.019 296 T CB 1.322 70.184 68.868 -0.009 0.000 0.923 296 T HN 0.060 nan 8.240 nan 0.000 0.468 297 E N 2.631 122.803 120.200 -0.047 0.000 2.344 297 E HA -0.025 4.313 4.350 -0.020 0.000 0.270 297 E C -0.332 176.209 176.600 -0.097 0.000 1.021 297 E CA -0.449 55.899 56.400 -0.086 0.000 0.887 297 E CB 0.484 30.100 29.700 -0.141 0.000 0.997 297 E HN 0.445 nan 8.360 nan 0.000 0.429 298 D N 4.651 125.013 120.400 -0.063 0.000 2.608 298 D HA 0.020 4.649 4.640 -0.020 0.000 0.224 298 D C 0.296 176.439 176.300 -0.263 0.000 1.123 298 D CA 0.178 54.150 54.000 -0.047 0.000 1.030 298 D CB 0.092 40.918 40.800 0.043 0.000 1.093 298 D HN 0.369 nan 8.370 nan 0.000 0.497 299 K N 1.024 121.041 120.400 -0.637 0.000 2.439 299 K HA -0.034 4.274 4.320 -0.020 0.000 0.197 299 K C 1.003 177.029 176.600 -0.956 0.000 1.041 299 K CA 0.681 56.420 56.287 -0.914 0.000 0.970 299 K CB 0.316 32.041 32.500 -1.293 0.000 0.773 299 K HN 0.543 nan 8.250 nan 0.000 0.479 300 W N 0.057 120.990 121.300 -0.611 0.000 3.058 300 W HA 0.229 4.878 4.660 -0.019 0.000 0.306 300 W C 0.567 176.818 176.519 -0.448 0.000 1.188 300 W CA 0.209 57.154 57.345 -0.668 0.000 1.651 300 W CB 0.335 28.986 29.460 -1.348 0.000 1.051 300 W HN 0.164 nan 8.180 nan 0.000 0.592 301 G N 1.033 109.755 108.800 -0.130 0.000 2.341 301 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.278 301 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.278 301 G C 0.021 175.030 174.900 0.181 0.000 1.111 301 G CA -0.110 45.002 45.100 0.021 0.000 0.982 301 G HN 0.241 nan 8.290 nan 0.000 0.502 302 W N -0.345 121.015 121.300 0.100 0.000 3.278 302 W HA 0.398 5.046 4.660 -0.019 0.000 0.308 302 W C 0.966 177.502 176.519 0.027 0.000 1.253 302 W CA -0.298 57.023 57.345 -0.039 0.000 1.759 302 W CB 0.043 29.407 29.460 -0.160 0.000 1.093 302 W HN 0.324 nan 8.180 nan 0.000 0.648 303 L N 1.563 122.971 121.223 0.310 0.000 2.301 303 L HA 0.254 4.582 4.340 -0.020 0.000 0.278 303 L C -0.410 176.583 176.870 0.206 0.000 1.022 303 L CA -0.479 54.533 54.840 0.287 0.000 0.854 303 L CB 0.737 42.944 42.059 0.246 0.000 1.226 303 L HN -0.355 nan 8.230 nan 0.000 0.429 304 D N 3.078 123.611 120.400 0.221 0.000 2.277 304 D HA 0.126 4.754 4.640 -0.020 0.000 0.249 304 D C -0.279 176.119 176.300 0.163 0.000 1.134 304 D CA -0.018 54.097 54.000 0.192 0.000 0.863 304 D CB 0.961 41.932 40.800 0.286 0.000 1.143 304 D HN 0.366 nan 8.370 nan 0.000 0.458 305 Q N 2.916 122.785 119.800 0.115 0.000 2.279 305 Q HA 0.152 4.480 4.340 -0.020 0.000 0.256 305 Q C 0.927 176.977 176.000 0.082 0.000 0.937 305 Q CA -0.597 55.258 55.803 0.087 0.000 0.933 305 Q CB 2.104 30.875 28.738 0.055 0.000 1.189 305 Q HN 0.399 nan 8.270 nan 0.000 0.417 306 V N 2.844 122.801 119.914 0.072 0.000 2.358 306 V HA -0.213 3.895 4.120 -0.020 0.000 0.246 306 V C 0.498 176.621 176.094 0.047 0.000 1.047 306 V CA 1.501 63.836 62.300 0.058 0.000 1.035 306 V CB -0.970 30.878 31.823 0.042 0.000 0.658 306 V HN 0.998 nan 8.190 nan 0.000 0.452 307 N N 0.000 118.724 118.700 0.041 0.000 1.763 307 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 307 N CA 0.000 53.070 53.050 0.033 0.000 0.885 307 N CB 0.000 38.506 38.487 0.031 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667