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 1a3g_1_A DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWXXXXXXX XXXQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVNQ 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 0.000 176.237 176.600 -0.606 0.000 0.988 4 K CA 0.000 55.779 56.287 -0.847 0.000 0.838 4 K CB 0.000 31.953 32.500 -0.911 0.000 1.064 5 A N 1.510 123.868 122.820 -0.770 0.000 3.065 5 A HA 0.714 5.035 4.320 0.002 0.000 0.293 5 A C -1.861 175.729 177.584 0.010 0.000 1.213 5 A CA -0.492 51.443 52.037 -0.171 0.000 0.667 5 A CB 0.875 19.947 19.000 0.119 0.000 1.412 5 A HN 0.710 nan 8.150 nan 0.000 0.601 6 D N -1.526 118.954 120.400 0.134 0.000 2.350 6 D HA 0.611 5.252 4.640 0.002 0.000 0.238 6 D C -1.527 174.865 176.300 0.154 0.000 0.989 6 D CA -0.141 53.862 54.000 0.005 0.000 0.921 6 D CB 0.442 41.044 40.800 -0.331 0.000 1.297 6 D HN 0.504 nan 8.370 nan 0.000 0.490 7 Y N -1.023 119.453 120.300 0.293 0.000 2.557 7 Y HA -0.178 4.373 4.550 0.002 0.000 0.028 7 Y C -0.661 175.387 175.900 0.247 0.000 1.751 7 Y CA -0.107 58.130 58.100 0.229 0.000 1.382 7 Y CB -0.948 37.626 38.460 0.188 0.000 2.030 7 Y HN 0.410 nan 8.280 nan 0.000 0.262 8 I N 3.101 123.883 120.570 0.352 0.000 2.571 8 I HA 0.182 4.354 4.170 0.002 0.000 0.289 8 I C -0.531 175.769 176.117 0.305 0.000 1.115 8 I CA -0.794 60.642 61.300 0.227 0.000 1.045 8 I CB 1.343 39.323 38.000 -0.032 0.000 1.238 8 I HN 0.669 nan 8.210 nan 0.000 0.424 9 W N 8.123 129.499 121.300 0.127 0.000 2.181 9 W HA 0.378 5.039 4.660 0.001 0.000 0.335 9 W C -1.283 175.363 176.519 0.213 0.000 1.310 9 W CA 0.401 57.829 57.345 0.138 0.000 1.226 9 W CB 0.663 30.178 29.460 0.093 0.000 1.155 9 W HN 0.325 nan 8.180 nan 0.000 0.565 10 F N 7.496 127.125 119.950 -0.536 0.000 2.651 10 F HA 0.167 4.695 4.527 0.002 0.000 0.329 10 F C -0.017 175.309 175.800 -0.790 0.000 1.186 10 F CA -1.838 55.917 58.000 -0.409 0.000 1.046 10 F CB 0.211 39.107 39.000 -0.174 0.000 1.296 10 F HN 0.559 nan 8.300 nan 0.000 0.497 11 N N 3.564 122.090 118.700 -0.290 0.000 2.666 11 N HA -0.207 4.534 4.740 0.002 0.000 0.248 11 N C 1.067 176.179 175.510 -0.664 0.000 1.118 11 N CA 2.081 54.877 53.050 -0.423 0.000 0.722 11 N CB -0.990 37.358 38.487 -0.231 0.000 1.050 11 N HN 1.435 nan 8.380 nan 0.000 0.550 12 G N -1.324 106.642 108.800 -1.390 0.000 2.391 12 G HA2 -0.229 3.732 3.960 0.002 0.000 0.204 12 G HA3 -0.229 3.732 3.960 0.002 0.000 0.204 12 G C -0.268 174.267 174.900 -0.609 0.000 1.012 12 G CA 0.253 44.963 45.100 -0.650 0.000 0.651 12 G HN 0.699 nan 8.290 nan 0.000 0.494 13 E N 0.858 120.648 120.200 -0.684 0.000 2.299 13 E HA 0.788 5.139 4.350 0.002 0.000 0.265 13 E C -0.223 176.194 176.600 -0.306 0.000 0.911 13 E CA -1.350 54.827 56.400 -0.373 0.000 0.789 13 E CB 1.316 30.880 29.700 -0.226 0.000 1.246 13 E HN 0.006 nan 8.360 nan 0.000 0.427 14 M N 2.026 121.565 119.600 -0.102 0.000 2.162 14 M HA 0.280 4.761 4.480 0.002 0.000 0.356 14 M C -0.709 175.632 176.300 0.068 0.000 1.303 14 M CA -0.538 54.769 55.300 0.012 0.000 1.116 14 M CB 0.756 33.291 32.600 -0.109 0.000 1.632 14 M HN 0.448 nan 8.290 nan 0.000 0.469 15 V N 4.461 124.502 119.914 0.212 0.000 2.823 15 V HA 0.465 4.586 4.120 0.002 0.000 0.312 15 V C 0.424 176.752 176.094 0.390 0.000 1.072 15 V CA -1.074 61.371 62.300 0.242 0.000 0.937 15 V CB 2.496 34.417 31.823 0.163 0.000 1.013 15 V HN 0.770 nan 8.190 nan 0.000 0.430 16 R N 2.004 122.685 120.500 0.301 0.000 2.698 16 R HA -0.037 4.304 4.340 0.002 0.000 0.266 16 R C 1.152 177.532 176.300 0.134 0.000 1.026 16 R CA -0.050 56.106 56.100 0.094 0.000 1.102 16 R CB 0.448 30.765 30.300 0.028 0.000 0.978 16 R HN 0.903 nan 8.270 nan 0.000 0.436 17 W N 2.677 123.953 121.300 -0.040 0.000 2.308 17 W HA -0.259 4.402 4.660 0.002 0.000 0.301 17 W C 0.699 177.234 176.519 0.027 0.000 1.220 17 W CA 2.052 59.408 57.345 0.018 0.000 1.240 17 W CB 0.165 29.618 29.460 -0.012 0.000 1.142 17 W HN 0.661 nan 8.180 nan 0.000 0.521 18 E N -0.342 119.988 120.200 0.217 0.000 2.358 18 E HA -0.128 4.223 4.350 0.002 0.000 0.195 18 E C 1.056 177.694 176.600 0.063 0.000 1.010 18 E CA 1.163 57.652 56.400 0.148 0.000 0.856 18 E CB -0.516 29.267 29.700 0.137 0.000 0.795 18 E HN 0.142 nan 8.360 nan 0.000 0.504 19 D N 0.339 120.772 120.400 0.055 0.000 2.363 19 D HA 0.130 4.771 4.640 0.002 0.000 0.214 19 D C -0.096 176.250 176.300 0.077 0.000 1.093 19 D CA 0.087 54.120 54.000 0.054 0.000 0.837 19 D CB 0.373 41.206 40.800 0.055 0.000 0.948 19 D HN 0.111 nan 8.370 nan 0.000 0.507 20 A N 1.320 124.162 122.820 0.037 0.000 3.004 20 A HA 0.285 4.606 4.320 0.002 0.000 0.286 20 A C 0.347 177.956 177.584 0.041 0.000 1.632 20 A CA -0.111 51.985 52.037 0.099 0.000 1.339 20 A CB -0.239 18.685 19.000 -0.127 0.000 1.136 20 A HN -0.078 nan 8.150 nan 0.000 0.577 21 K N -0.101 120.393 120.400 0.156 0.000 2.350 21 K HA 0.801 5.122 4.320 0.002 0.000 0.241 21 K C -1.138 175.568 176.600 0.176 0.000 0.994 21 K CA -0.749 55.592 56.287 0.090 0.000 0.839 21 K CB 2.694 35.228 32.500 0.057 0.000 1.244 21 K HN 0.260 nan 8.250 nan 0.000 0.443 22 V N 0.497 120.477 119.914 0.111 0.000 3.147 22 V HA 0.235 4.356 4.120 0.002 0.000 0.306 22 V C -1.460 174.712 176.094 0.130 0.000 1.209 22 V CA -0.731 61.678 62.300 0.181 0.000 1.023 22 V CB 2.019 33.964 31.823 0.203 0.000 1.059 22 V HN 0.851 nan 8.190 nan 0.000 0.435 23 H N 2.090 121.216 119.070 0.093 0.000 2.815 23 H HA 0.266 4.822 4.556 0.001 0.000 0.350 23 H C 0.810 176.173 175.328 0.059 0.000 1.080 23 H CA 1.064 57.149 56.048 0.063 0.000 1.433 23 H CB 1.730 31.528 29.762 0.060 0.000 1.432 23 H HN 0.377 nan 8.280 nan 0.000 0.592 24 V N 4.638 124.314 119.914 -0.396 0.000 3.186 24 V HA -0.173 3.948 4.120 0.002 0.000 0.270 24 V C 1.146 177.326 176.094 0.143 0.000 1.149 24 V CA 1.386 63.595 62.300 -0.153 0.000 1.160 24 V CB -0.458 31.212 31.823 -0.254 0.000 0.758 24 V HN 0.783 nan 8.190 nan 0.000 0.516 25 M N -1.051 118.762 119.600 0.355 0.000 2.484 25 M HA 0.250 4.732 4.480 0.002 0.000 0.307 25 M C 0.708 177.076 176.300 0.114 0.000 1.149 25 M CA 0.102 55.542 55.300 0.233 0.000 0.972 25 M CB 0.081 32.805 32.600 0.208 0.000 1.400 25 M HN 0.144 nan 8.290 nan 0.000 0.508 26 S N 0.460 116.284 115.700 0.206 0.000 2.558 26 S HA -0.022 4.449 4.470 0.002 0.000 0.288 26 S C 1.187 175.894 174.600 0.179 0.000 1.318 26 S CA 0.023 58.351 58.200 0.214 0.000 1.056 26 S CB 0.894 64.260 63.200 0.277 0.000 0.853 26 S HN 0.436 nan 8.310 nan 0.000 0.505 27 H N 2.909 122.019 119.070 0.067 0.000 2.319 27 H HA -0.107 4.449 4.556 0.000 0.000 0.299 27 H C 2.153 177.535 175.328 0.090 0.000 1.092 27 H CA 2.131 58.208 56.048 0.049 0.000 1.302 27 H CB -0.396 29.385 29.762 0.031 0.000 1.373 27 H HN 0.745 nan 8.280 nan 0.000 0.497 28 A N 0.359 123.317 122.820 0.230 0.000 1.986 28 A HA -0.182 4.139 4.320 0.002 0.000 0.220 28 A C 2.441 180.029 177.584 0.008 0.000 1.171 28 A CA 1.665 53.773 52.037 0.117 0.000 0.640 28 A CB -0.890 18.178 19.000 0.113 0.000 0.811 28 A HN 0.509 nan 8.150 nan 0.000 0.451 29 L N -2.052 119.175 121.223 0.008 0.000 2.291 29 L HA -0.121 4.220 4.340 0.002 0.000 0.214 29 L C 2.209 178.924 176.870 -0.259 0.000 1.120 29 L CA 1.182 55.954 54.840 -0.114 0.000 0.799 29 L CB -0.256 41.734 42.059 -0.115 0.000 0.925 29 L HN 0.529 nan 8.230 nan 0.000 0.446 30 H N -3.249 115.617 119.070 -0.340 0.000 2.545 30 H HA 0.064 4.621 4.556 0.001 0.000 0.283 30 H C 0.821 175.833 175.328 -0.527 0.000 0.997 30 H CA 0.692 56.414 56.048 -0.544 0.000 1.269 30 H CB 0.226 29.375 29.762 -1.021 0.000 1.451 30 H HN 0.137 nan 8.280 nan 0.000 0.508 31 Y N -0.957 119.317 120.300 -0.043 0.000 2.467 31 Y HA 0.394 4.948 4.550 0.006 0.000 0.250 31 Y C 1.746 177.633 175.900 -0.022 0.000 1.155 31 Y CA 0.170 58.220 58.100 -0.082 0.000 1.249 31 Y CB 0.599 38.922 38.460 -0.228 0.000 1.146 31 Y HN 0.319 nan 8.280 nan 0.000 0.524 32 G N 0.093 108.958 108.800 0.108 0.000 2.199 32 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 32 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 32 G C 0.677 175.634 174.900 0.095 0.000 0.982 32 G CA 0.403 45.553 45.100 0.085 0.000 0.632 32 G HN 0.395 nan 8.290 nan 0.000 0.529 33 T N 0.481 115.115 114.554 0.134 0.000 4.578 33 T HA 0.541 4.892 4.350 0.002 0.000 0.236 33 T C 0.612 175.298 174.700 -0.024 0.000 1.038 33 T CA 0.826 62.983 62.100 0.095 0.000 1.067 33 T CB -0.148 68.818 68.868 0.164 0.000 1.390 33 T HN 1.547 nan 8.240 nan 0.000 1.076 34 S N -0.035 115.733 115.700 0.113 0.000 2.732 34 S HA 0.865 5.336 4.470 0.002 0.000 0.293 34 S C -1.002 173.788 174.600 0.317 0.000 1.159 34 S CA -0.935 57.371 58.200 0.177 0.000 0.847 34 S CB 2.100 65.396 63.200 0.159 0.000 1.169 34 S HN 0.358 nan 8.310 nan 0.000 0.501 35 V N 1.813 121.936 119.914 0.350 0.000 2.932 35 V HA 0.795 4.916 4.120 0.002 0.000 0.307 35 V C -1.614 174.689 176.094 0.349 0.000 1.147 35 V CA -0.653 61.851 62.300 0.340 0.000 0.951 35 V CB 1.747 33.783 31.823 0.355 0.000 1.031 35 V HN 1.045 nan 8.190 nan 0.000 0.426 36 F N 2.518 122.522 119.950 0.090 0.000 2.726 36 F HA 0.931 5.459 4.527 0.002 0.000 0.324 36 F C -0.745 175.079 175.800 0.039 0.000 1.140 36 F CA -0.713 57.316 58.000 0.047 0.000 0.964 36 F CB 1.588 40.584 39.000 -0.006 0.000 1.399 36 F HN 0.355 nan 8.300 nan 0.000 0.491 37 E N -0.471 119.813 120.200 0.141 0.000 2.456 37 E HA 0.616 4.967 4.350 0.002 0.000 0.276 37 E C -1.442 175.169 176.600 0.018 0.000 0.981 37 E CA -1.011 55.380 56.400 -0.015 0.000 0.814 37 E CB 2.111 31.805 29.700 -0.009 0.000 1.382 37 E HN 1.053 nan 8.360 nan 0.000 0.459 38 G N 0.848 109.552 108.800 -0.159 0.000 2.723 38 G HA2 0.674 4.635 3.960 0.002 0.000 0.295 38 G HA3 0.674 4.635 3.960 0.002 0.000 0.295 38 G C -0.892 173.558 174.900 -0.750 0.000 1.464 38 G CA -0.312 44.566 45.100 -0.370 0.000 1.012 38 G HN 0.237 nan 8.290 nan 0.000 0.522 39 I N 1.632 121.646 120.570 -0.926 0.000 2.730 39 I HA 0.566 4.737 4.170 0.002 0.000 0.298 39 I C -0.432 175.268 176.117 -0.696 0.000 1.089 39 I CA -1.157 59.646 61.300 -0.829 0.000 1.041 39 I CB 2.620 40.237 38.000 -0.638 0.000 1.235 39 I HN 0.194 nan 8.210 nan 0.000 0.423 40 R N 2.104 122.364 120.500 -0.401 0.000 2.828 40 R HA 0.659 5.000 4.340 0.002 0.000 0.264 40 R C -1.263 174.850 176.300 -0.311 0.000 1.022 40 R CA -0.680 55.183 56.100 -0.395 0.000 1.021 40 R CB 1.955 32.050 30.300 -0.342 0.000 1.163 40 R HN 0.710 nan 8.270 nan 0.000 0.494 41 C N 2.465 121.529 119.300 -0.393 0.000 2.432 41 C HA 0.600 5.061 4.460 0.002 0.000 0.334 41 C C -1.232 173.577 174.990 -0.303 0.000 1.155 41 C CA -0.632 58.249 59.018 -0.228 0.000 1.335 41 C CB -0.524 27.103 27.740 -0.189 0.000 1.964 41 C HN 0.701 nan 8.230 nan 0.000 0.444 42 Y N 2.570 122.753 120.300 -0.195 0.000 2.457 42 Y HA 0.470 5.021 4.550 0.001 0.000 0.333 42 Y C 0.399 176.210 175.900 -0.148 0.000 1.119 42 Y CA -0.256 57.675 58.100 -0.283 0.000 1.143 42 Y CB 0.840 38.801 38.460 -0.833 0.000 1.230 42 Y HN 0.612 nan 8.280 nan 0.000 0.469 43 D N 1.311 121.752 120.400 0.069 0.000 2.313 43 D HA 0.253 4.894 4.640 0.002 0.000 0.239 43 D C -0.369 175.982 176.300 0.086 0.000 1.142 43 D CA 0.006 54.044 54.000 0.063 0.000 0.847 43 D CB 0.795 41.632 40.800 0.062 0.000 1.082 43 D HN 0.560 nan 8.370 nan 0.000 0.480 44 S N 2.384 118.120 115.700 0.061 0.000 2.786 44 S HA 0.276 4.747 4.470 0.002 0.000 0.307 44 S C 1.229 175.818 174.600 -0.018 0.000 1.121 44 S CA -0.437 57.784 58.200 0.035 0.000 0.975 44 S CB 0.593 63.754 63.200 -0.065 0.000 1.220 44 S HN 0.599 nan 8.310 nan 0.000 0.550 45 H N -0.172 118.978 119.070 0.133 0.000 2.557 45 H HA 0.171 4.728 4.556 0.002 0.000 0.287 45 H C 1.161 176.537 175.328 0.081 0.000 1.043 45 H CA 1.450 57.552 56.048 0.091 0.000 1.226 45 H CB -0.408 29.397 29.762 0.072 0.000 1.361 45 H HN 0.753 nan 8.280 nan 0.000 0.592 46 K N -0.744 119.557 120.400 -0.164 0.000 2.567 46 K HA 0.245 4.566 4.320 0.002 0.000 0.218 46 K C 1.213 177.799 176.600 -0.024 0.000 1.440 46 K CA 0.128 56.395 56.287 -0.033 0.000 0.995 46 K CB 0.332 32.819 32.500 -0.021 0.000 1.186 46 K HN 0.178 nan 8.250 nan 0.000 0.593 47 G N 2.661 111.428 108.800 -0.054 0.000 2.716 47 G HA2 0.203 4.164 3.960 0.002 0.000 0.251 47 G HA3 0.203 4.164 3.960 0.002 0.000 0.251 47 G C -2.368 172.548 174.900 0.026 0.000 1.224 47 G CA -0.998 44.108 45.100 0.009 0.000 0.891 47 G HN -0.076 nan 8.290 nan 0.000 0.561 48 P HA 0.069 nan 4.420 nan 0.000 0.255 48 P C -0.528 176.799 177.300 0.045 0.000 1.141 48 P CA 0.452 63.572 63.100 0.033 0.000 0.767 48 P CB 0.300 32.015 31.700 0.026 0.000 0.726 49 V N 5.038 124.990 119.914 0.064 0.000 2.760 49 V HA 0.276 4.397 4.120 0.002 0.000 0.309 49 V C 0.005 176.168 176.094 0.115 0.000 1.077 49 V CA -0.788 61.577 62.300 0.108 0.000 0.910 49 V CB 2.597 34.522 31.823 0.170 0.000 1.008 49 V HN 0.084 nan 8.190 nan 0.000 0.424 50 V N 4.165 124.128 119.914 0.081 0.000 2.439 50 V HA 0.385 4.506 4.120 0.002 0.000 0.282 50 V C -0.347 175.857 176.094 0.184 0.000 1.039 50 V CA -0.407 61.895 62.300 0.004 0.000 0.913 50 V CB 1.351 33.014 31.823 -0.266 0.000 0.983 50 V HN 0.701 nan 8.190 nan 0.000 0.460 51 F N 6.014 126.057 119.950 0.156 0.000 2.445 51 F HA 0.463 4.991 4.527 0.002 0.000 0.359 51 F C 1.177 177.094 175.800 0.195 0.000 1.101 51 F CA -0.820 57.339 58.000 0.265 0.000 1.177 51 F CB -0.021 39.237 39.000 0.430 0.000 1.110 51 F HN 0.631 nan 8.300 nan 0.000 0.522 52 R N 4.325 124.479 120.500 -0.578 0.000 3.264 52 R HA -0.309 4.032 4.340 0.002 0.000 0.251 52 R C 1.007 177.274 176.300 -0.055 0.000 0.971 52 R CA 1.046 56.845 56.100 -0.502 0.000 0.658 52 R CB -2.357 27.325 30.300 -1.030 0.000 1.095 52 R HN 0.946 nan 8.270 nan 0.000 0.443 53 H N 0.923 119.964 119.070 -0.048 0.000 2.254 53 H HA -0.172 4.385 4.556 0.002 0.000 0.294 53 H C 2.396 177.708 175.328 -0.028 0.000 1.071 53 H CA 1.973 58.016 56.048 -0.008 0.000 1.228 53 H CB 0.142 29.896 29.762 -0.013 0.000 1.358 53 H HN 0.400 nan 8.280 nan 0.000 0.495 54 R N 0.551 121.103 120.500 0.086 0.000 2.117 54 R HA -0.190 4.151 4.340 0.002 0.000 0.243 54 R C 1.942 178.214 176.300 -0.047 0.000 1.143 54 R CA 2.230 58.304 56.100 -0.043 0.000 0.968 54 R CB -0.005 30.263 30.300 -0.054 0.000 0.863 54 R HN 0.492 nan 8.270 nan 0.000 0.444 55 E N -1.441 118.712 120.200 -0.077 0.000 2.208 55 E HA -0.142 4.210 4.350 0.002 0.000 0.193 55 E C 1.693 178.175 176.600 -0.197 0.000 0.988 55 E CA 1.303 57.606 56.400 -0.162 0.000 0.828 55 E CB -0.086 29.465 29.700 -0.248 0.000 0.763 55 E HN 0.567 nan 8.360 nan 0.000 0.478 56 H N -0.702 118.327 119.070 -0.069 0.000 2.395 56 H HA 0.059 4.616 4.556 0.002 0.000 0.299 56 H C 1.576 176.890 175.328 -0.024 0.000 1.070 56 H CA 1.106 57.120 56.048 -0.056 0.000 1.356 56 H CB 0.244 29.968 29.762 -0.063 0.000 1.401 56 H HN 0.060 nan 8.280 nan 0.000 0.524 57 M N 0.022 119.682 119.600 0.100 0.000 2.419 57 M HA -0.077 4.404 4.480 0.002 0.000 0.264 57 M C 2.029 178.336 176.300 0.013 0.000 1.082 57 M CA 0.999 56.332 55.300 0.055 0.000 1.119 57 M CB -0.369 32.224 32.600 -0.011 0.000 1.398 57 M HN 0.300 nan 8.290 nan 0.000 0.453 58 Q N 0.747 120.523 119.800 -0.039 0.000 2.245 58 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 58 Q C 2.020 178.019 176.000 -0.002 0.000 0.955 58 Q CA 1.444 57.212 55.803 -0.059 0.000 0.870 58 Q CB -0.155 28.534 28.738 -0.082 0.000 0.945 58 Q HN 0.406 nan 8.270 nan 0.000 0.461 59 R N -0.522 119.969 120.500 -0.016 0.000 2.090 59 R HA -0.006 4.335 4.340 0.002 0.000 0.228 59 R C 2.164 178.483 176.300 0.031 0.000 1.110 59 R CA 0.990 57.078 56.100 -0.021 0.000 0.973 59 R CB -0.295 29.969 30.300 -0.059 0.000 0.869 59 R HN 0.394 nan 8.270 nan 0.000 0.440 60 L N 0.088 121.355 121.223 0.074 0.000 1.971 60 L HA -0.270 4.071 4.340 0.002 0.000 0.215 60 L C 2.133 179.092 176.870 0.150 0.000 1.072 60 L CA 1.924 56.830 54.840 0.110 0.000 0.758 60 L CB -0.436 41.711 42.059 0.147 0.000 0.889 60 L HN 0.371 nan 8.230 nan 0.000 0.433 61 H N -0.124 118.954 119.070 0.013 0.000 2.387 61 H HA -0.185 4.372 4.556 0.002 0.000 0.299 61 H C 1.921 177.249 175.328 -0.001 0.000 1.099 61 H CA 1.743 57.798 56.048 0.013 0.000 1.315 61 H CB -0.137 29.624 29.762 -0.002 0.000 1.380 61 H HN 0.403 nan 8.280 nan 0.000 0.513 62 D N -0.683 119.779 120.400 0.104 0.000 2.178 62 D HA -0.088 4.553 4.640 0.002 0.000 0.202 62 D C 2.165 178.460 176.300 -0.010 0.000 0.974 62 D CA 1.011 55.025 54.000 0.022 0.000 0.841 62 D CB -0.226 40.563 40.800 -0.018 0.000 0.953 62 D HN 0.255 nan 8.370 nan 0.000 0.478 63 S N 0.669 116.378 115.700 0.014 0.000 2.382 63 S HA -0.130 4.341 4.470 0.002 0.000 0.228 63 S C 2.109 176.737 174.600 0.047 0.000 1.027 63 S CA 1.127 59.350 58.200 0.039 0.000 0.991 63 S CB -0.115 63.131 63.200 0.076 0.000 0.823 63 S HN 0.375 nan 8.310 nan 0.000 0.469 64 A N 1.539 124.380 122.820 0.035 0.000 1.929 64 A HA -0.032 4.289 4.320 0.002 0.000 0.216 64 A C 2.005 179.528 177.584 -0.101 0.000 1.176 64 A CA 1.473 53.500 52.037 -0.017 0.000 0.628 64 A CB -0.446 18.579 19.000 0.042 0.000 0.816 64 A HN 0.449 nan 8.150 nan 0.000 0.444 65 K N -0.374 119.988 120.400 -0.063 0.000 2.032 65 K HA -0.176 4.145 4.320 0.002 0.000 0.209 65 K C 1.712 178.230 176.600 -0.137 0.000 1.048 65 K CA 1.801 58.044 56.287 -0.073 0.000 0.927 65 K CB -0.357 32.121 32.500 -0.037 0.000 0.712 65 K HN 0.327 nan 8.250 nan 0.000 0.441 66 I N 0.377 120.835 120.570 -0.186 0.000 2.194 66 I HA -0.287 3.884 4.170 0.002 0.000 0.246 66 I C 1.788 177.628 176.117 -0.462 0.000 1.093 66 I CA 1.522 62.631 61.300 -0.318 0.000 1.355 66 I CB -0.258 37.503 38.000 -0.399 0.000 1.046 66 I HN 0.222 nan 8.210 nan 0.000 0.413 67 Y N 0.080 120.189 120.300 -0.318 0.000 2.503 67 Y HA 0.156 4.709 4.550 0.005 0.000 0.278 67 Y C 0.827 176.459 175.900 -0.447 0.000 1.111 67 Y CA -0.035 57.768 58.100 -0.495 0.000 1.270 67 Y CB 0.076 37.910 38.460 -1.043 0.000 1.063 67 Y HN 0.040 nan 8.280 nan 0.000 0.548 68 R N -1.285 119.084 120.500 -0.219 0.000 3.390 68 R HA -0.153 4.188 4.340 0.002 0.000 0.280 68 R C -1.542 174.837 176.300 0.132 0.000 1.126 68 R CA -0.010 56.064 56.100 -0.044 0.000 0.757 68 R CB -2.693 27.618 30.300 0.017 0.000 1.296 68 R HN -0.012 nan 8.270 nan 0.000 0.431 69 F N 2.461 122.482 119.950 0.117 0.000 2.404 69 F HA 0.297 4.827 4.527 0.005 0.000 0.358 69 F C -1.189 174.586 175.800 -0.042 0.000 1.120 69 F CA -3.180 54.883 58.000 0.105 0.000 1.144 69 F CB 0.295 39.370 39.000 0.125 0.000 1.133 69 F HN -0.097 nan 8.300 nan 0.000 0.495 70 P HA 0.109 nan 4.420 nan 0.000 0.268 70 P C -0.752 176.498 177.300 -0.083 0.000 1.204 70 P CA 0.143 63.176 63.100 -0.112 0.000 0.768 70 P CB 1.564 33.092 31.700 -0.287 0.000 0.842 71 V N 2.902 122.764 119.914 -0.086 0.000 2.577 71 V HA 0.144 4.265 4.120 0.002 0.000 0.303 71 V C 1.359 177.418 176.094 -0.058 0.000 1.042 71 V CA -0.102 62.139 62.300 -0.100 0.000 0.872 71 V CB 1.652 33.326 31.823 -0.248 0.000 0.998 71 V HN 0.694 nan 8.190 nan 0.000 0.423 72 S N 2.765 118.456 115.700 -0.014 0.000 2.470 72 S HA 0.131 4.602 4.470 0.002 0.000 0.222 72 S C 0.648 175.290 174.600 0.071 0.000 1.024 72 S CA -0.202 58.011 58.200 0.021 0.000 0.931 72 S CB 0.077 63.285 63.200 0.013 0.000 0.791 72 S HN 0.690 nan 8.310 nan 0.000 0.513 73 Q N 2.692 122.554 119.800 0.103 0.000 2.368 73 Q HA 0.541 4.882 4.340 0.002 0.000 0.237 73 Q C 0.264 176.384 176.000 0.201 0.000 0.987 73 Q CA -0.049 55.840 55.803 0.143 0.000 0.896 73 Q CB 1.029 29.866 28.738 0.165 0.000 1.241 73 Q HN 0.539 nan 8.270 nan 0.000 0.485 74 S N 0.043 115.818 115.700 0.126 0.000 2.713 74 S HA 0.360 4.831 4.470 0.002 0.000 0.283 74 S C 0.693 175.277 174.600 -0.027 0.000 1.161 74 S CA -0.596 57.639 58.200 0.059 0.000 0.999 74 S CB 0.553 63.754 63.200 0.001 0.000 1.039 74 S HN 0.468 nan 8.310 nan 0.000 0.548 75 I N 1.355 121.803 120.570 -0.202 0.000 2.361 75 I HA -0.105 4.066 4.170 0.002 0.000 0.251 75 I C 2.029 178.039 176.117 -0.178 0.000 1.133 75 I CA 1.351 62.507 61.300 -0.240 0.000 1.413 75 I CB -0.609 37.209 38.000 -0.303 0.000 1.073 75 I HN 0.692 nan 8.210 nan 0.000 0.424 76 D N 0.165 120.482 120.400 -0.138 0.000 2.149 76 D HA -0.148 4.493 4.640 0.002 0.000 0.201 76 D C 2.004 178.238 176.300 -0.111 0.000 0.972 76 D CA 0.963 54.887 54.000 -0.127 0.000 0.835 76 D CB 0.008 40.755 40.800 -0.088 0.000 0.966 76 D HN 0.471 nan 8.370 nan 0.000 0.476 77 E N 0.557 120.714 120.200 -0.072 0.000 2.047 77 E HA -0.070 4.281 4.350 0.002 0.000 0.191 77 E C 2.415 178.939 176.600 -0.127 0.000 0.987 77 E CA 0.350 56.719 56.400 -0.050 0.000 0.799 77 E CB 0.063 29.772 29.700 0.016 0.000 0.752 77 E HN 0.190 nan 8.360 nan 0.000 0.449 78 L N 0.191 121.334 121.223 -0.132 0.000 2.083 78 L HA -0.180 4.161 4.340 0.002 0.000 0.209 78 L C 2.517 179.244 176.870 -0.238 0.000 1.083 78 L CA 0.909 55.619 54.840 -0.216 0.000 0.752 78 L CB -0.225 41.779 42.059 -0.093 0.000 0.899 78 L HN 0.251 nan 8.230 nan 0.000 0.433 79 M N -1.204 118.244 119.600 -0.253 0.000 2.175 79 M HA -0.158 4.323 4.480 0.002 0.000 0.264 79 M C 2.204 178.404 176.300 -0.165 0.000 1.063 79 M CA 1.208 56.286 55.300 -0.370 0.000 1.119 79 M CB -0.246 31.935 32.600 -0.699 0.000 1.377 79 M HN 0.139 nan 8.290 nan 0.000 0.415 80 E N 0.727 120.833 120.200 -0.156 0.000 2.038 80 E HA -0.187 4.164 4.350 0.002 0.000 0.195 80 E C 2.058 178.584 176.600 -0.123 0.000 1.000 80 E CA 1.736 58.078 56.400 -0.097 0.000 0.803 80 E CB -0.327 29.327 29.700 -0.076 0.000 0.750 80 E HN 0.463 nan 8.360 nan 0.000 0.448 81 A N 0.970 123.631 122.820 -0.265 0.000 1.869 81 A HA -0.284 4.037 4.320 0.002 0.000 0.218 81 A C 2.697 180.073 177.584 -0.347 0.000 1.203 81 A CA 2.223 53.946 52.037 -0.524 0.000 0.638 81 A CB -1.454 16.823 19.000 -1.206 0.000 0.831 81 A HN 0.528 nan 8.150 nan 0.000 0.450 82 C N -0.134 119.017 119.300 -0.248 0.000 2.413 82 C HA -0.117 4.344 4.460 0.002 0.000 0.277 82 C C 2.828 177.790 174.990 -0.047 0.000 1.265 82 C CA 1.484 60.435 59.018 -0.112 0.000 1.752 82 C CB -1.467 26.275 27.740 0.003 0.000 1.998 82 C HN 0.607 nan 8.230 nan 0.000 0.489 83 R N 0.326 120.830 120.500 0.008 0.000 2.092 83 R HA -0.068 4.273 4.340 0.002 0.000 0.231 83 R C 1.818 178.123 176.300 0.008 0.000 1.119 83 R CA 1.728 57.840 56.100 0.020 0.000 0.970 83 R CB -0.466 29.862 30.300 0.046 0.000 0.864 83 R HN 0.594 nan 8.270 nan 0.000 0.440 84 D N 0.409 120.807 120.400 -0.005 0.000 2.084 84 D HA -0.116 4.525 4.640 0.002 0.000 0.194 84 D C 2.037 178.368 176.300 0.053 0.000 0.990 84 D CA 0.995 55.012 54.000 0.028 0.000 0.826 84 D CB -0.339 40.491 40.800 0.050 0.000 0.971 84 D HN -0.072 nan 8.370 nan 0.000 0.453 85 V N 1.358 121.306 119.914 0.056 0.000 2.324 85 V HA -0.262 3.859 4.120 0.002 0.000 0.250 85 V C 2.516 178.665 176.094 0.092 0.000 1.060 85 V CA 1.286 63.652 62.300 0.110 0.000 1.042 85 V CB -0.397 31.486 31.823 0.099 0.000 0.650 85 V HN 0.215 nan 8.190 nan 0.000 0.450 86 I N -0.907 119.685 120.570 0.038 0.000 2.142 86 I HA -0.253 3.918 4.170 0.002 0.000 0.240 86 I C 2.777 178.926 176.117 0.054 0.000 1.078 86 I CA 1.774 63.091 61.300 0.029 0.000 1.343 86 I CB -0.439 37.553 38.000 -0.013 0.000 1.046 86 I HN 0.187 nan 8.210 nan 0.000 0.405 87 R N 1.071 121.600 120.500 0.047 0.000 2.080 87 R HA -0.253 4.088 4.340 0.002 0.000 0.236 87 R C 2.364 178.708 176.300 0.072 0.000 1.137 87 R CA 1.989 58.120 56.100 0.052 0.000 0.943 87 R CB -0.186 30.138 30.300 0.040 0.000 0.846 87 R HN 0.117 nan 8.270 nan 0.000 0.431 88 K N 0.195 120.644 120.400 0.081 0.000 2.152 88 K HA -0.120 4.201 4.320 0.002 0.000 0.206 88 K C 1.404 178.116 176.600 0.187 0.000 1.048 88 K CA 1.616 57.964 56.287 0.102 0.000 0.933 88 K CB 0.030 32.567 32.500 0.061 0.000 0.721 88 K HN 0.169 nan 8.250 nan 0.000 0.447 89 N N 0.780 119.593 118.700 0.188 0.000 2.398 89 N HA -0.064 4.677 4.740 0.002 0.000 0.188 89 N C -0.334 175.258 175.510 0.136 0.000 1.122 89 N CA 0.359 53.531 53.050 0.203 0.000 0.866 89 N CB 0.113 38.724 38.487 0.206 0.000 0.970 89 N HN 0.219 nan 8.380 nan 0.000 0.462 90 N N 0.384 119.149 118.700 0.109 0.000 2.727 90 N HA -0.175 4.566 4.740 0.002 0.000 0.249 90 N C -1.165 174.386 175.510 0.067 0.000 1.048 90 N CA 0.361 53.459 53.050 0.079 0.000 0.714 90 N CB -1.284 37.248 38.487 0.076 0.000 0.959 90 N HN 0.262 nan 8.380 nan 0.000 0.544 91 L N -0.837 120.425 121.223 0.065 0.000 2.357 91 L HA 0.449 4.790 4.340 0.002 0.000 0.273 91 L C 1.841 178.733 176.870 0.036 0.000 1.080 91 L CA 0.185 55.057 54.840 0.054 0.000 0.803 91 L CB 1.396 43.486 42.059 0.053 0.000 1.174 91 L HN 0.382 nan 8.230 nan 0.000 0.443 92 T N -3.998 110.576 114.554 0.033 0.000 3.125 92 T HA 0.093 4.444 4.350 0.002 0.000 0.252 92 T C 0.515 175.220 174.700 0.008 0.000 0.981 92 T CA 0.247 62.362 62.100 0.025 0.000 1.069 92 T CB 0.276 69.164 68.868 0.034 0.000 1.091 92 T HN 0.496 nan 8.240 nan 0.000 0.460 93 S N 1.095 116.806 115.700 0.019 0.000 2.566 93 S HA 0.871 5.342 4.470 0.002 0.000 0.324 93 S C -0.454 174.165 174.600 0.031 0.000 1.081 93 S CA -0.599 57.598 58.200 -0.005 0.000 1.105 93 S CB 1.359 64.575 63.200 0.026 0.000 0.981 93 S HN 0.911 nan 8.310 nan 0.000 0.464 94 A N 2.429 125.218 122.820 -0.052 0.000 2.564 94 A HA 0.788 5.109 4.320 0.002 0.000 0.288 94 A C -1.901 175.545 177.584 -0.229 0.000 1.164 94 A CA -0.911 51.098 52.037 -0.047 0.000 0.712 94 A CB 1.035 19.988 19.000 -0.078 0.000 1.303 94 A HN 0.999 nan 8.150 nan 0.000 0.418 95 Y N 0.802 120.783 120.300 -0.531 0.000 2.331 95 Y HA 0.628 5.179 4.550 0.001 0.000 0.338 95 Y C -0.966 174.477 175.900 -0.760 0.000 0.976 95 Y CA -0.753 56.868 58.100 -0.799 0.000 1.137 95 Y CB 0.725 38.466 38.460 -1.198 0.000 1.172 95 Y HN 0.487 nan 8.280 nan 0.000 0.478 96 I N 5.857 125.844 120.570 -0.972 0.000 2.488 96 I HA 0.443 4.614 4.170 0.002 0.000 0.299 96 I C -0.483 175.209 176.117 -0.710 0.000 0.984 96 I CA -0.703 60.195 61.300 -0.669 0.000 1.250 96 I CB 1.556 39.261 38.000 -0.491 0.000 1.389 96 I HN 0.530 nan 8.210 nan 0.000 0.488 97 R N 5.720 125.999 120.500 -0.368 0.000 2.607 97 R HA 0.545 4.887 4.340 0.002 0.000 0.278 97 R C -2.944 173.327 176.300 -0.048 0.000 1.637 97 R CA -1.889 54.110 56.100 -0.169 0.000 1.325 97 R CB 0.789 31.093 30.300 0.008 0.000 1.211 97 R HN 0.239 nan 8.270 nan 0.000 0.565 98 P HA 0.282 nan 4.420 nan 0.000 0.282 98 P C -1.160 176.216 177.300 0.126 0.000 1.249 98 P CA -0.514 62.613 63.100 0.044 0.000 0.806 98 P CB 1.114 32.831 31.700 0.028 0.000 0.984 99 L N 3.577 124.894 121.223 0.155 0.000 2.445 99 L HA 0.573 4.914 4.340 0.002 0.000 0.262 99 L C -1.348 175.683 176.870 0.269 0.000 0.974 99 L CA -0.770 54.196 54.840 0.210 0.000 0.822 99 L CB 1.712 43.848 42.059 0.129 0.000 1.339 99 L HN 0.335 nan 8.230 nan 0.000 0.409 100 I N 4.874 125.616 120.570 0.287 0.000 2.468 100 I HA 0.362 4.533 4.170 0.002 0.000 0.285 100 I C -1.123 175.156 176.117 0.270 0.000 1.039 100 I CA -0.474 60.963 61.300 0.229 0.000 1.074 100 I CB 1.655 39.766 38.000 0.185 0.000 1.228 100 I HN 0.407 nan 8.210 nan 0.000 0.436 101 F N 5.144 125.088 119.950 -0.009 0.000 2.603 101 F HA 0.723 5.250 4.527 0.001 0.000 0.317 101 F C -1.025 174.702 175.800 -0.122 0.000 1.066 101 F CA -1.321 56.626 58.000 -0.088 0.000 0.941 101 F CB 0.767 39.735 39.000 -0.052 0.000 1.291 101 F HN -0.086 nan 8.300 nan 0.000 0.472 102 V N 2.835 122.697 119.914 -0.087 0.000 2.427 102 V HA 0.507 4.628 4.120 0.002 0.000 0.268 102 V C 0.823 176.941 176.094 0.041 0.000 1.046 102 V CA 0.359 62.564 62.300 -0.158 0.000 0.970 102 V CB 0.217 31.861 31.823 -0.298 0.000 1.001 102 V HN 1.117 nan 8.190 nan 0.000 0.476 103 G N 3.274 112.017 108.800 -0.096 0.000 2.666 103 G HA2 0.121 4.082 3.960 0.002 0.000 0.207 103 G HA3 0.121 4.082 3.960 0.002 0.000 0.207 103 G C -0.212 174.748 174.900 0.100 0.000 1.481 103 G CA -0.384 44.748 45.100 0.053 0.000 1.071 103 G HN 0.613 nan 8.290 nan 0.000 0.572 104 D N -0.201 120.257 120.400 0.097 0.000 2.342 104 D HA 0.385 5.027 4.640 0.002 0.000 0.260 104 D C -0.096 176.208 176.300 0.006 0.000 1.278 104 D CA 0.295 54.328 54.000 0.056 0.000 0.910 104 D CB 0.604 41.418 40.800 0.024 0.000 1.079 104 D HN 0.002 nan 8.370 nan 0.000 0.496 105 V N 2.392 122.306 119.914 -0.000 0.000 3.181 105 V HA 0.639 4.760 4.120 0.002 0.000 0.307 105 V C 1.252 177.344 176.094 -0.003 0.000 1.310 105 V CA -0.486 61.791 62.300 -0.039 0.000 1.067 105 V CB 1.628 33.366 31.823 -0.141 0.000 1.081 105 V HN 0.587 nan 8.190 nan 0.000 0.453 106 G N -0.163 108.633 108.800 -0.006 0.000 2.418 106 G HA2 0.228 4.189 3.960 0.002 0.000 0.276 106 G HA3 0.228 4.189 3.960 0.002 0.000 0.276 106 G C 0.120 175.078 174.900 0.098 0.000 1.442 106 G CA 0.088 45.204 45.100 0.028 0.000 1.066 106 G HN 0.478 nan 8.290 nan 0.000 0.553 107 M N 0.837 120.483 119.600 0.077 0.000 2.576 107 M HA 0.352 4.833 4.480 0.002 0.000 0.322 107 M C 0.710 177.121 176.300 0.186 0.000 1.184 107 M CA -0.880 54.480 55.300 0.100 0.000 0.967 107 M CB 0.412 33.015 32.600 0.006 0.000 1.372 107 M HN 0.455 nan 8.290 nan 0.000 0.509 108 G N -0.832 108.066 108.800 0.163 0.000 2.348 108 G HA2 0.477 4.438 3.960 0.002 0.000 0.312 108 G HA3 0.477 4.438 3.960 0.002 0.000 0.312 108 G C 0.764 175.706 174.900 0.070 0.000 1.126 108 G CA -0.673 44.472 45.100 0.074 0.000 0.865 108 G HN 0.121 nan 8.290 nan 0.000 0.474 109 V N 2.611 122.421 119.914 -0.173 0.000 2.287 109 V HA -0.160 3.961 4.120 0.002 0.000 0.248 109 V C 1.272 177.373 176.094 0.011 0.000 1.053 109 V CA 1.373 63.502 62.300 -0.287 0.000 1.027 109 V CB -0.754 30.847 31.823 -0.371 0.000 0.646 109 V HN 0.642 nan 8.190 nan 0.000 0.447 110 N N 1.882 120.569 118.700 -0.022 0.000 2.448 110 N HA 0.225 4.966 4.740 0.002 0.000 0.250 110 N C -2.454 172.994 175.510 -0.104 0.000 1.136 110 N CA -1.005 52.028 53.050 -0.027 0.000 0.953 110 N CB 0.420 38.904 38.487 -0.005 0.000 1.251 110 N HN 0.395 nan 8.380 nan 0.000 0.502 111 P HA 0.026 nan 4.420 nan 0.000 0.267 111 P C -2.566 174.575 177.300 -0.266 0.000 1.195 111 P CA -0.716 62.057 63.100 -0.546 0.000 0.773 111 P CB -0.020 30.880 31.700 -1.333 0.000 0.837 112 P HA 0.176 nan 4.420 nan 0.000 0.274 112 P C -0.206 177.184 177.300 0.151 0.000 1.231 112 P CA -0.240 62.862 63.100 0.003 0.000 0.790 112 P CB 0.244 31.945 31.700 0.001 0.000 0.951 113 A N 2.103 124.998 122.820 0.125 0.000 2.577 113 A HA 0.341 4.662 4.320 0.002 0.000 0.233 113 A C 1.559 179.218 177.584 0.126 0.000 1.076 113 A CA 0.599 52.716 52.037 0.133 0.000 0.767 113 A CB -1.478 17.562 19.000 0.067 0.000 1.017 113 A HN 0.919 nan 8.150 nan 0.000 0.511 114 G N -0.084 108.746 108.800 0.050 0.000 2.402 114 G HA2 -0.282 3.679 3.960 0.002 0.000 0.300 114 G HA3 -0.282 3.679 3.960 0.002 0.000 0.300 114 G C 0.120 175.007 174.900 -0.021 0.000 0.987 114 G CA 1.417 46.502 45.100 -0.025 0.000 0.881 114 G HN 1.944 nan 8.290 nan 0.000 0.512 115 Y N -1.055 119.226 120.300 -0.032 0.000 2.282 115 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 115 Y C 0.535 176.402 175.900 -0.054 0.000 1.335 115 Y CA -0.886 57.183 58.100 -0.052 0.000 1.529 115 Y CB 0.918 39.334 38.460 -0.073 0.000 1.429 115 Y HN 0.314 nan 8.280 nan 0.000 0.563 116 S N -0.877 114.834 115.700 0.019 0.000 2.638 116 S HA 0.600 5.071 4.470 0.002 0.000 0.274 116 S C -1.041 173.568 174.600 0.016 0.000 1.157 116 S CA -0.421 57.692 58.200 -0.146 0.000 0.826 116 S CB 0.989 64.113 63.200 -0.127 0.000 1.139 116 S HN 1.103 nan 8.310 nan 0.000 0.474 117 T N 0.341 114.843 114.554 -0.088 0.000 2.927 117 T HA 0.621 4.972 4.350 0.002 0.000 0.281 117 T C -1.041 173.524 174.700 -0.225 0.000 0.998 117 T CA -0.740 61.270 62.100 -0.149 0.000 1.019 117 T CB 0.898 69.709 68.868 -0.095 0.000 1.061 117 T HN 0.472 nan 8.240 nan 0.000 0.518 118 D N 0.468 120.583 120.400 -0.474 0.000 2.252 118 D HA 0.571 5.212 4.640 0.002 0.000 0.245 118 D C -0.857 175.261 176.300 -0.304 0.000 1.009 118 D CA -0.348 53.419 54.000 -0.388 0.000 0.870 118 D CB 2.468 42.887 40.800 -0.636 0.000 1.251 118 D HN 0.348 nan 8.370 nan 0.000 0.460 119 V N 2.802 122.741 119.914 0.040 0.000 2.656 119 V HA 0.447 4.568 4.120 0.002 0.000 0.307 119 V C -0.317 175.990 176.094 0.354 0.000 1.051 119 V CA -0.723 61.713 62.300 0.227 0.000 0.893 119 V CB 2.393 34.421 31.823 0.343 0.000 0.999 119 V HN 0.426 nan 8.190 nan 0.000 0.426 120 I N 4.807 125.562 120.570 0.309 0.000 2.730 120 I HA 0.569 4.741 4.170 0.002 0.000 0.298 120 I C -0.704 175.577 176.117 0.273 0.000 1.089 120 I CA -0.630 60.802 61.300 0.220 0.000 1.041 120 I CB 2.320 40.279 38.000 -0.068 0.000 1.235 120 I HN 0.492 nan 8.210 nan 0.000 0.423 121 I N 4.746 125.504 120.570 0.314 0.000 2.540 121 I HA 0.422 4.593 4.170 0.002 0.000 0.280 121 I C -0.285 175.907 176.117 0.125 0.000 1.083 121 I CA -0.342 61.049 61.300 0.153 0.000 1.080 121 I CB 1.785 39.814 38.000 0.047 0.000 1.205 121 I HN 0.580 nan 8.210 nan 0.000 0.459 122 A N 4.836 127.687 122.820 0.052 0.000 2.337 122 A HA 0.997 5.318 4.320 0.002 0.000 0.331 122 A C -0.673 176.915 177.584 0.007 0.000 1.137 122 A CA -0.442 51.651 52.037 0.094 0.000 0.807 122 A CB 1.770 20.831 19.000 0.102 0.000 1.250 122 A HN 0.744 nan 8.150 nan 0.000 0.468 123 A N 0.393 123.271 122.820 0.097 0.000 2.539 123 A HA 0.937 5.258 4.320 0.002 0.000 0.296 123 A C -1.015 176.601 177.584 0.052 0.000 1.073 123 A CA -0.527 51.411 52.037 -0.164 0.000 0.700 123 A CB 0.910 19.856 19.000 -0.090 0.000 1.296 123 A HN 1.713 nan 8.150 nan 0.000 0.405 124 F N -1.054 118.982 119.950 0.142 0.000 2.668 124 F HA 0.769 5.297 4.527 0.001 0.000 0.309 124 F C -2.941 172.941 175.800 0.137 0.000 1.117 124 F CA -2.775 55.296 58.000 0.118 0.000 0.951 124 F CB 1.140 40.197 39.000 0.096 0.000 1.323 124 F HN 0.309 nan 8.300 nan 0.000 0.451 125 P HA -0.004 nan 4.420 nan 0.000 0.268 125 P C -0.891 176.744 177.300 0.559 0.000 1.205 125 P CA 0.145 63.437 63.100 0.320 0.000 0.771 125 P CB 1.292 33.108 31.700 0.194 0.000 0.858 138 G N 0.074 108.918 108.800 0.073 0.000 2.514 138 G HA2 0.450 4.411 3.960 0.002 0.000 0.245 138 G HA3 0.450 4.411 3.960 0.002 0.000 0.245 138 G C 0.501 175.456 174.900 0.091 0.000 1.488 138 G CA 0.413 45.568 45.100 0.093 0.000 1.063 138 G HN 0.759 nan 8.290 nan 0.000 0.557 139 I N -4.903 115.732 120.570 0.108 0.000 4.887 139 I HA 0.284 4.455 4.170 0.002 0.000 0.349 139 I C -1.119 175.081 176.117 0.140 0.000 1.266 139 I CA -0.092 61.274 61.300 0.111 0.000 1.376 139 I CB 0.554 38.623 38.000 0.115 0.000 1.556 139 I HN 0.287 nan 8.210 nan 0.000 0.530 140 D N 2.843 123.335 120.400 0.154 0.000 5.036 140 D HA -0.032 4.609 4.640 0.002 0.000 0.231 140 D C -0.139 176.319 176.300 0.263 0.000 1.396 140 D CA 1.002 55.135 54.000 0.220 0.000 1.180 140 D CB -0.587 40.364 40.800 0.252 0.000 0.614 140 D HN 0.583 nan 8.370 nan 0.000 0.300 141 A N 2.267 125.189 122.820 0.171 0.000 2.452 141 A HA 0.940 5.262 4.320 0.002 0.000 0.285 141 A C 0.043 177.538 177.584 -0.149 0.000 1.209 141 A CA -0.569 51.512 52.037 0.073 0.000 0.940 141 A CB 1.886 20.914 19.000 0.047 0.000 1.440 141 A HN 0.627 nan 8.150 nan 0.000 0.480 142 M N -0.249 119.170 119.600 -0.302 0.000 2.520 142 M HA 0.533 5.014 4.480 0.002 0.000 0.280 142 M C -2.096 174.071 176.300 -0.221 0.000 1.232 142 M CA -0.556 54.419 55.300 -0.543 0.000 0.892 142 M CB 1.879 33.774 32.600 -1.174 0.000 1.728 142 M HN 0.411 nan 8.290 nan 0.000 0.475 143 V N 2.543 122.372 119.914 -0.142 0.000 2.465 143 V HA 0.390 4.511 4.120 0.002 0.000 0.279 143 V C 0.232 176.306 176.094 -0.034 0.000 1.045 143 V CA -0.233 62.030 62.300 -0.062 0.000 0.938 143 V CB 1.388 33.191 31.823 -0.033 0.000 0.986 143 V HN 0.878 nan 8.190 nan 0.000 0.467 144 S N 3.111 118.813 115.700 0.003 0.000 2.632 144 S HA 0.233 4.704 4.470 0.002 0.000 0.271 144 S C 1.226 175.846 174.600 0.034 0.000 1.260 144 S CA -0.001 58.230 58.200 0.051 0.000 1.010 144 S CB 1.458 64.723 63.200 0.109 0.000 0.965 144 S HN 0.916 nan 8.310 nan 0.000 0.534 145 S N 1.490 117.193 115.700 0.005 0.000 2.593 145 S HA 0.161 4.632 4.470 0.002 0.000 0.217 145 S C -0.232 174.255 174.600 -0.187 0.000 0.966 145 S CA -0.469 57.649 58.200 -0.135 0.000 0.914 145 S CB -0.352 62.687 63.200 -0.270 0.000 0.776 145 S HN 0.688 nan 8.310 nan 0.000 0.523 146 W N 2.680 123.974 121.300 -0.010 0.000 2.433 146 W HA 0.495 5.154 4.660 -0.000 0.000 0.315 146 W C 0.009 176.517 176.519 -0.018 0.000 1.087 146 W CA -0.978 56.359 57.345 -0.012 0.000 1.205 146 W CB 0.600 30.053 29.460 -0.012 0.000 1.288 146 W HN 0.069 nan 8.180 nan 0.000 0.504 147 N N 2.165 121.002 118.700 0.229 0.000 2.493 147 N HA 0.425 5.166 4.740 0.002 0.000 0.275 147 N C -0.041 175.539 175.510 0.116 0.000 1.186 147 N CA -0.901 52.222 53.050 0.122 0.000 0.978 147 N CB 1.010 39.542 38.487 0.075 0.000 1.184 147 N HN 0.245 nan 8.380 nan 0.000 0.487 148 R N 0.577 121.117 120.500 0.066 0.000 2.577 148 R HA 0.372 4.713 4.340 0.002 0.000 0.269 148 R C -0.138 176.189 176.300 0.045 0.000 1.084 148 R CA -0.662 55.464 56.100 0.044 0.000 1.163 148 R CB 0.585 30.898 30.300 0.022 0.000 1.100 148 R HN 0.605 nan 8.270 nan 0.000 0.547 149 A N 1.634 124.475 122.820 0.034 0.000 2.580 149 A HA 0.209 4.530 4.320 0.002 0.000 0.244 149 A C 0.363 177.972 177.584 0.040 0.000 1.045 149 A CA 0.408 52.468 52.037 0.039 0.000 0.761 149 A CB -0.201 18.819 19.000 0.034 0.000 0.962 149 A HN 0.776 nan 8.150 nan 0.000 0.512 150 A N 4.984 127.829 122.820 0.042 0.000 2.366 150 A HA 0.486 4.808 4.320 0.002 0.000 0.250 150 A C -0.889 176.717 177.584 0.036 0.000 1.099 150 A CA -0.546 51.514 52.037 0.039 0.000 0.794 150 A CB -0.618 18.404 19.000 0.036 0.000 1.056 150 A HN 0.670 nan 8.150 nan 0.000 0.499 151 P HA -0.164 nan 4.420 nan 0.000 0.203 151 P C 0.463 177.776 177.300 0.021 0.000 0.967 151 P CA 1.773 64.891 63.100 0.029 0.000 0.946 151 P CB -0.013 31.705 31.700 0.030 0.000 0.690 152 N N -1.511 117.200 118.700 0.018 0.000 3.303 152 N HA 0.033 4.774 4.740 0.002 0.000 0.304 152 N C 0.462 175.982 175.510 0.016 0.000 1.302 152 N CA 0.304 53.360 53.050 0.009 0.000 1.213 152 N CB -0.477 38.014 38.487 0.006 0.000 1.481 152 N HN 0.149 nan 8.380 nan 0.000 0.546 153 T N -1.739 112.829 114.554 0.023 0.000 3.330 153 T HA 0.326 4.677 4.350 0.002 0.000 0.240 153 T C 0.369 175.097 174.700 0.048 0.000 0.988 153 T CA -0.056 62.065 62.100 0.035 0.000 1.253 153 T CB 0.058 68.950 68.868 0.040 0.000 1.163 153 T HN 0.080 nan 8.240 nan 0.000 0.382 154 I N 3.152 123.756 120.570 0.056 0.000 2.493 154 I HA 0.384 4.555 4.170 0.002 0.000 0.279 154 I C -2.749 173.410 176.117 0.070 0.000 1.045 154 I CA -2.493 58.862 61.300 0.091 0.000 1.106 154 I CB 2.012 40.080 38.000 0.114 0.000 1.216 154 I HN 0.116 nan 8.210 nan 0.000 0.459 155 P HA -0.143 nan 4.420 nan 0.000 0.231 155 P C 1.137 178.445 177.300 0.013 0.000 1.048 155 P CA 0.651 63.738 63.100 -0.023 0.000 0.925 155 P CB 0.032 31.652 31.700 -0.135 0.000 0.852 156 T N -0.273 114.284 114.554 0.006 0.000 3.113 156 T HA -0.014 4.337 4.350 0.002 0.000 0.263 156 T C 1.568 176.247 174.700 -0.033 0.000 1.143 156 T CA 0.724 62.827 62.100 0.005 0.000 1.090 156 T CB -0.161 68.713 68.868 0.011 0.000 0.922 156 T HN 0.280 nan 8.240 nan 0.000 0.521 157 A N 1.233 124.011 122.820 -0.069 0.000 2.021 157 A HA 0.684 5.005 4.320 0.002 0.000 0.216 157 A C 1.603 179.128 177.584 -0.099 0.000 1.163 157 A CA 0.381 52.335 52.037 -0.139 0.000 0.676 157 A CB -0.627 18.273 19.000 -0.167 0.000 0.818 157 A HN 0.744 nan 8.150 nan 0.000 0.453 158 A N 0.263 123.058 122.820 -0.041 0.000 2.362 158 A HA 0.458 4.779 4.320 0.002 0.000 0.276 158 A C 0.386 178.007 177.584 0.062 0.000 1.153 158 A CA -0.346 51.704 52.037 0.020 0.000 0.813 158 A CB -0.011 19.039 19.000 0.082 0.000 1.081 158 A HN 0.292 nan 8.150 nan 0.000 0.507 159 K N 2.687 123.095 120.400 0.013 0.000 2.518 159 K HA 0.424 4.745 4.320 0.002 0.000 0.244 159 K C 0.115 176.712 176.600 -0.005 0.000 1.232 159 K CA -0.072 56.186 56.287 -0.048 0.000 1.189 159 K CB -0.242 32.107 32.500 -0.252 0.000 1.737 159 K HN 0.780 nan 8.250 nan 0.000 0.333 160 A N 0.723 123.659 122.820 0.193 0.000 2.304 160 A HA 0.432 4.754 4.320 0.002 0.000 0.301 160 A C 1.296 179.100 177.584 0.366 0.000 1.132 160 A CA -0.223 51.968 52.037 0.257 0.000 0.819 160 A CB 0.925 20.043 19.000 0.197 0.000 1.094 160 A HN 0.686 nan 8.150 nan 0.000 0.492 161 G N 1.370 110.390 108.800 0.367 0.000 2.469 161 G HA2 -0.094 3.868 3.960 0.002 0.000 0.219 161 G HA3 -0.094 3.868 3.960 0.002 0.000 0.219 161 G C 1.243 176.288 174.900 0.242 0.000 1.150 161 G CA 1.278 46.558 45.100 0.299 0.000 0.763 161 G HN 1.268 nan 8.290 nan 0.000 0.561 162 G N 0.060 108.967 108.800 0.178 0.000 2.848 162 G HA2 -0.059 3.902 3.960 0.002 0.000 0.208 162 G HA3 -0.059 3.902 3.960 0.002 0.000 0.208 162 G C 1.511 176.510 174.900 0.165 0.000 1.152 162 G CA 0.471 45.655 45.100 0.140 0.000 0.789 162 G HN 0.331 nan 8.290 nan 0.000 0.531 163 N N 0.261 119.113 118.700 0.253 0.000 2.216 163 N HA -0.060 4.681 4.740 0.002 0.000 0.183 163 N C 1.179 176.778 175.510 0.149 0.000 1.017 163 N CA 0.465 53.632 53.050 0.195 0.000 0.861 163 N CB -0.325 38.310 38.487 0.246 0.000 0.986 163 N HN 0.366 nan 8.380 nan 0.000 0.428 164 Y N 1.277 121.634 120.300 0.096 0.000 2.716 164 Y HA 0.059 4.610 4.550 0.001 0.000 0.302 164 Y C 1.915 177.813 175.900 -0.004 0.000 1.160 164 Y CA 0.155 58.292 58.100 0.062 0.000 1.362 164 Y CB -0.533 37.981 38.460 0.089 0.000 0.988 164 Y HN 0.078 nan 8.280 nan 0.000 0.546 165 L N -1.778 119.481 121.223 0.060 0.000 2.056 165 L HA -0.222 4.119 4.340 0.002 0.000 0.207 165 L C 2.638 179.434 176.870 -0.123 0.000 1.078 165 L CA 1.594 56.413 54.840 -0.036 0.000 0.749 165 L CB -0.676 41.351 42.059 -0.053 0.000 0.901 165 L HN 0.168 nan 8.230 nan 0.000 0.433 166 S N -0.642 114.981 115.700 -0.129 0.000 2.368 166 S HA -0.178 4.293 4.470 0.002 0.000 0.225 166 S C 2.172 176.660 174.600 -0.186 0.000 1.030 166 S CA 1.774 59.867 58.200 -0.178 0.000 0.999 166 S CB -0.068 63.056 63.200 -0.126 0.000 0.844 166 S HN 0.371 nan 8.310 nan 0.000 0.459 167 S N 1.341 116.908 115.700 -0.223 0.000 2.419 167 S HA 0.049 4.520 4.470 0.002 0.000 0.233 167 S C 1.690 176.244 174.600 -0.077 0.000 1.016 167 S CA 0.830 58.912 58.200 -0.197 0.000 0.974 167 S CB -0.402 62.578 63.200 -0.367 0.000 0.786 167 S HN 0.502 nan 8.310 nan 0.000 0.492 168 L N 1.260 122.445 121.223 -0.063 0.000 2.027 168 L HA -0.043 4.298 4.340 0.002 0.000 0.206 168 L C 1.981 178.777 176.870 -0.123 0.000 1.074 168 L CA 1.439 56.246 54.840 -0.055 0.000 0.745 168 L CB -0.542 41.484 42.059 -0.055 0.000 0.898 168 L HN 0.355 nan 8.230 nan 0.000 0.433 169 L N -0.967 120.109 121.223 -0.245 0.000 1.989 169 L HA -0.248 4.093 4.340 0.002 0.000 0.211 169 L C 2.575 179.334 176.870 -0.186 0.000 1.071 169 L CA 1.202 55.798 54.840 -0.408 0.000 0.749 169 L CB -0.723 40.762 42.059 -0.957 0.000 0.890 169 L HN 0.106 nan 8.230 nan 0.000 0.431 170 V N 0.206 120.055 119.914 -0.108 0.000 2.261 170 V HA -0.231 3.890 4.120 0.002 0.000 0.246 170 V C 2.618 178.728 176.094 0.027 0.000 1.047 170 V CA 2.128 64.442 62.300 0.024 0.000 1.015 170 V CB -1.313 30.516 31.823 0.010 0.000 0.642 170 V HN 0.589 nan 8.190 nan 0.000 0.446 171 G N 0.223 109.026 108.800 0.005 0.000 2.421 171 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 171 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 171 G C 1.846 176.764 174.900 0.030 0.000 1.171 171 G CA 1.355 46.473 45.100 0.031 0.000 0.775 171 G HN 0.624 nan 8.290 nan 0.000 0.543 172 S N 0.681 116.385 115.700 0.006 0.000 2.368 172 S HA -0.135 4.336 4.470 0.002 0.000 0.225 172 S C 2.015 176.609 174.600 -0.009 0.000 1.030 172 S CA 1.583 59.783 58.200 0.000 0.000 0.999 172 S CB -0.483 62.707 63.200 -0.016 0.000 0.844 172 S HN 0.590 nan 8.310 nan 0.000 0.459 173 E N 1.954 122.153 120.200 -0.002 0.000 2.097 173 E HA -0.226 4.125 4.350 0.002 0.000 0.196 173 E C 2.092 178.654 176.600 -0.064 0.000 1.000 173 E CA 1.255 57.624 56.400 -0.053 0.000 0.804 173 E CB -0.454 29.293 29.700 0.078 0.000 0.740 173 E HN 0.641 nan 8.360 nan 0.000 0.454 174 A N 0.953 123.806 122.820 0.056 0.000 1.855 174 A HA -0.137 4.184 4.320 0.002 0.000 0.215 174 A C 2.174 179.888 177.584 0.216 0.000 1.191 174 A CA 1.444 53.580 52.037 0.165 0.000 0.613 174 A CB -0.460 18.621 19.000 0.135 0.000 0.829 174 A HN 0.169 nan 8.150 nan 0.000 0.442 175 R N -0.985 119.586 120.500 0.119 0.000 2.105 175 R HA -0.086 4.255 4.340 0.002 0.000 0.239 175 R C 2.374 178.719 176.300 0.074 0.000 1.135 175 R CA 1.430 57.587 56.100 0.096 0.000 0.967 175 R CB -0.264 30.069 30.300 0.056 0.000 0.861 175 R HN 0.416 nan 8.270 nan 0.000 0.442 176 R N -0.237 120.273 120.500 0.017 0.000 2.328 176 R HA -0.100 4.241 4.340 0.002 0.000 0.207 176 R C 0.377 176.721 176.300 0.074 0.000 1.056 176 R CA 1.155 57.243 56.100 -0.019 0.000 1.016 176 R CB 0.075 30.295 30.300 -0.133 0.000 0.872 176 R HN 0.507 nan 8.270 nan 0.000 0.471 177 H N -2.691 116.454 119.070 0.126 0.000 2.785 177 H HA 0.203 4.760 4.556 0.002 0.000 0.268 177 H C 0.836 176.136 175.328 -0.046 0.000 1.153 177 H CA 0.084 56.194 56.048 0.104 0.000 1.111 177 H CB 1.542 31.451 29.762 0.245 0.000 1.633 177 H HN 0.387 nan 8.280 nan 0.000 0.576 178 G N 0.142 108.971 108.800 0.048 0.000 2.238 178 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 178 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 178 G C -0.226 174.527 174.900 -0.246 0.000 0.996 178 G CA -0.369 44.633 45.100 -0.164 0.000 0.632 178 G HN 0.265 nan 8.290 nan 0.000 0.503 179 Y N 0.295 120.654 120.300 0.099 0.000 2.289 179 Y HA 0.577 5.128 4.550 0.003 0.000 0.332 179 Y C 1.788 177.729 175.900 0.069 0.000 1.324 179 Y CA 0.201 58.350 58.100 0.082 0.000 1.478 179 Y CB 0.514 39.030 38.460 0.093 0.000 1.378 179 Y HN 0.046 nan 8.280 nan 0.000 0.558 180 Q N -0.349 119.609 119.800 0.264 0.000 2.247 180 Q HA 0.180 4.521 4.340 0.002 0.000 0.211 180 Q C -0.664 175.430 176.000 0.157 0.000 0.861 180 Q CA 0.187 56.090 55.803 0.166 0.000 0.949 180 Q CB 0.853 29.670 28.738 0.131 0.000 1.115 180 Q HN 0.463 nan 8.270 nan 0.000 0.507 181 E N -1.219 119.086 120.200 0.174 0.000 2.380 181 E HA 0.568 4.919 4.350 0.002 0.000 0.281 181 E C -1.429 175.210 176.600 0.065 0.000 0.999 181 E CA -0.455 56.013 56.400 0.113 0.000 0.800 181 E CB 1.585 31.347 29.700 0.103 0.000 1.228 181 E HN 0.070 nan 8.360 nan 0.000 0.436 182 G N 2.664 111.492 108.800 0.047 0.000 2.478 182 G HA2 0.641 4.602 3.960 0.002 0.000 0.317 182 G HA3 0.641 4.602 3.960 0.002 0.000 0.317 182 G C -0.672 174.236 174.900 0.013 0.000 1.259 182 G CA -0.495 44.614 45.100 0.015 0.000 0.933 182 G HN 0.430 nan 8.290 nan 0.000 0.478 183 I N 1.772 122.337 120.570 -0.009 0.000 2.359 183 I HA 0.530 4.701 4.170 0.002 0.000 0.294 183 I C 0.601 176.715 176.117 -0.005 0.000 0.987 183 I CA -0.613 60.681 61.300 -0.010 0.000 1.225 183 I CB 1.959 39.943 38.000 -0.028 0.000 1.366 183 I HN 0.528 nan 8.210 nan 0.000 0.466 184 A N 7.268 130.089 122.820 0.002 0.000 2.320 184 A HA 0.821 5.142 4.320 0.002 0.000 0.334 184 A C -0.588 177.000 177.584 0.006 0.000 1.147 184 A CA -0.587 51.460 52.037 0.017 0.000 0.820 184 A CB 1.060 20.077 19.000 0.028 0.000 1.218 184 A HN 0.657 nan 8.150 nan 0.000 0.482 185 L N 0.831 122.059 121.223 0.009 0.000 2.365 185 L HA 0.431 4.772 4.340 0.002 0.000 0.267 185 L C 0.031 176.911 176.870 0.017 0.000 1.033 185 L CA -0.971 53.870 54.840 0.002 0.000 0.802 185 L CB 1.399 43.443 42.059 -0.024 0.000 1.267 185 L HN 0.961 nan 8.230 nan 0.000 0.457 186 D N -0.519 119.894 120.400 0.022 0.000 2.564 186 D HA 0.139 4.780 4.640 0.002 0.000 0.273 186 D C 0.813 177.117 176.300 0.007 0.000 1.192 186 D CA -0.524 53.496 54.000 0.033 0.000 1.080 186 D CB 0.833 41.673 40.800 0.066 0.000 1.160 186 D HN 0.271 nan 8.370 nan 0.000 0.607 187 V N -2.155 117.769 119.914 0.015 0.000 3.241 187 V HA -0.041 4.080 4.120 0.002 0.000 0.269 187 V C 0.934 177.000 176.094 -0.047 0.000 1.151 187 V CA 0.981 63.278 62.300 -0.006 0.000 1.158 187 V CB -0.952 30.878 31.823 0.012 0.000 0.764 187 V HN 0.399 nan 8.190 nan 0.000 0.508 188 N N 1.074 119.732 118.700 -0.071 0.000 2.373 188 N HA 0.193 4.934 4.740 0.002 0.000 0.181 188 N C 1.593 176.836 175.510 -0.445 0.000 1.082 188 N CA 1.115 54.044 53.050 -0.201 0.000 0.885 188 N CB 0.995 39.424 38.487 -0.096 0.000 0.977 188 N HN 0.779 nan 8.380 nan 0.000 0.462 189 G N 0.086 108.697 108.800 -0.314 0.000 2.144 189 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 189 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 189 G C -0.536 174.174 174.900 -0.318 0.000 0.988 189 G CA -0.235 44.680 45.100 -0.309 0.000 0.659 189 G HN 0.235 nan 8.290 nan 0.000 0.522 190 Y N -0.070 120.207 120.300 -0.039 0.000 2.534 190 Y HA 0.697 5.247 4.550 -0.000 0.000 0.329 190 Y C 1.371 177.235 175.900 -0.059 0.000 1.154 190 Y CA -1.676 56.392 58.100 -0.053 0.000 1.192 190 Y CB 0.734 39.165 38.460 -0.047 0.000 1.275 190 Y HN 0.099 nan 8.280 nan 0.000 0.491 191 I N 1.169 121.803 120.570 0.106 0.000 2.618 191 I HA -0.049 4.122 4.170 0.002 0.000 0.284 191 I C 0.919 177.042 176.117 0.011 0.000 1.146 191 I CA 0.611 61.917 61.300 0.011 0.000 1.425 191 I CB 1.057 39.029 38.000 -0.047 0.000 1.383 191 I HN 0.741 nan 8.210 nan 0.000 0.562 192 S N 4.878 120.577 115.700 -0.002 0.000 2.942 192 S HA 0.189 4.660 4.470 0.002 0.000 0.220 192 S C 0.106 174.689 174.600 -0.028 0.000 0.945 192 S CA 0.371 58.570 58.200 -0.002 0.000 0.851 192 S CB 0.408 63.618 63.200 0.018 0.000 0.820 192 S HN 0.861 nan 8.310 nan 0.000 0.624 193 E N -1.312 118.873 120.200 -0.026 0.000 2.395 193 E HA 0.453 4.805 4.350 0.002 0.000 0.273 193 E C -0.067 176.524 176.600 -0.015 0.000 1.206 193 E CA -0.770 55.609 56.400 -0.034 0.000 0.899 193 E CB -0.069 29.617 29.700 -0.023 0.000 1.405 193 E HN 0.364 nan 8.360 nan 0.000 0.418 194 G N -0.439 108.360 108.800 -0.002 0.000 2.588 194 G HA2 0.398 4.359 3.960 0.002 0.000 0.278 194 G HA3 0.398 4.359 3.960 0.002 0.000 0.278 194 G C 0.921 175.828 174.900 0.011 0.000 1.307 194 G CA -0.115 44.995 45.100 0.017 0.000 1.016 194 G HN 0.730 nan 8.290 nan 0.000 0.503 195 A N -0.865 121.966 122.820 0.019 0.000 1.873 195 A HA 0.144 4.465 4.320 0.002 0.000 0.218 195 A C 2.024 179.590 177.584 -0.029 0.000 1.193 195 A CA 2.400 54.434 52.037 -0.005 0.000 0.629 195 A CB -0.604 18.409 19.000 0.022 0.000 0.826 195 A HN 1.586 nan 8.150 nan 0.000 0.447 196 G N -0.926 107.901 108.800 0.046 0.000 4.424 196 G HA2 0.460 4.422 3.960 0.002 0.000 0.287 196 G HA3 0.460 4.422 3.960 0.002 0.000 0.287 196 G C -0.287 174.699 174.900 0.143 0.000 1.023 196 G CA 0.515 45.673 45.100 0.098 0.000 0.790 196 G HN 0.633 nan 8.290 nan 0.000 0.468 197 E N 0.227 120.490 120.200 0.104 0.000 2.390 197 E HA 0.195 4.546 4.350 0.002 0.000 0.280 197 E C -1.515 175.133 176.600 0.081 0.000 0.992 197 E CA -0.904 55.569 56.400 0.121 0.000 0.790 197 E CB 0.599 30.395 29.700 0.159 0.000 1.248 197 E HN -0.080 nan 8.360 nan 0.000 0.447 198 N N 1.204 119.954 118.700 0.084 0.000 2.482 198 N HA 0.165 4.906 4.740 0.002 0.000 0.260 198 N C -0.522 174.956 175.510 -0.053 0.000 1.236 198 N CA -0.264 52.782 53.050 -0.005 0.000 0.938 198 N CB 0.775 39.250 38.487 -0.021 0.000 1.128 198 N HN 0.408 nan 8.380 nan 0.000 0.448 199 L N 2.596 123.689 121.223 -0.218 0.000 2.325 199 L HA 0.498 4.839 4.340 0.002 0.000 0.281 199 L C -1.366 175.187 176.870 -0.528 0.000 1.004 199 L CA -0.399 54.295 54.840 -0.242 0.000 0.823 199 L CB 0.188 42.154 42.059 -0.156 0.000 1.236 199 L HN 0.390 nan 8.230 nan 0.000 0.415 200 F N 3.086 122.789 119.950 -0.412 0.000 2.469 200 F HA 0.492 5.021 4.527 0.003 0.000 0.332 200 F C 0.493 176.027 175.800 -0.444 0.000 1.103 200 F CA -0.525 57.153 58.000 -0.537 0.000 0.979 200 F CB 1.921 40.229 39.000 -1.153 0.000 1.137 200 F HN 0.420 nan 8.300 nan 0.000 0.463 201 E N 1.460 121.628 120.200 -0.053 0.000 2.227 201 E HA 0.632 4.983 4.350 0.002 0.000 0.268 201 E C -1.433 175.248 176.600 0.134 0.000 0.907 201 E CA -0.938 55.456 56.400 -0.010 0.000 0.786 201 E CB 2.893 32.537 29.700 -0.092 0.000 1.191 201 E HN 0.256 nan 8.360 nan 0.000 0.411 202 V N 3.798 123.800 119.914 0.147 0.000 2.407 202 V HA 0.202 4.324 4.120 0.002 0.000 0.291 202 V C 0.397 176.591 176.094 0.165 0.000 1.018 202 V CA -0.546 61.890 62.300 0.226 0.000 0.842 202 V CB 1.371 33.329 31.823 0.225 0.000 0.996 202 V HN 0.568 nan 8.190 nan 0.000 0.426 203 K N 1.945 122.481 120.400 0.227 0.000 3.946 203 K HA 0.315 4.636 4.320 0.002 0.000 0.173 203 K C 0.194 176.884 176.600 0.151 0.000 1.146 203 K CA 0.094 56.456 56.287 0.125 0.000 1.694 203 K CB 0.221 32.746 32.500 0.042 0.000 2.333 203 K HN 0.539 nan 8.250 nan 0.000 0.498 204 D N 1.085 121.588 120.400 0.172 0.000 2.619 204 D HA 0.213 4.854 4.640 0.002 0.000 0.224 204 D C 0.312 176.681 176.300 0.116 0.000 1.133 204 D CA 0.309 54.380 54.000 0.118 0.000 1.017 204 D CB -0.273 40.584 40.800 0.095 0.000 1.077 204 D HN 0.704 nan 8.370 nan 0.000 0.503 205 G N 0.591 109.462 108.800 0.119 0.000 2.155 205 G HA2 -0.282 3.679 3.960 0.002 0.000 0.257 205 G HA3 -0.282 3.679 3.960 0.002 0.000 0.257 205 G C 0.416 175.378 174.900 0.104 0.000 0.983 205 G CA 0.158 45.319 45.100 0.102 0.000 0.676 205 G HN 0.425 nan 8.290 nan 0.000 0.528 206 V N 0.900 120.902 119.914 0.148 0.000 2.547 206 V HA 0.519 4.640 4.120 0.002 0.000 0.299 206 V C 1.656 177.835 176.094 0.142 0.000 1.040 206 V CA -0.584 61.760 62.300 0.073 0.000 0.913 206 V CB 1.736 33.558 31.823 -0.001 0.000 0.992 206 V HN 0.177 nan 8.190 nan 0.000 0.449 207 L N 2.868 124.099 121.223 0.013 0.000 1.925 207 L HA 0.148 4.489 4.340 0.002 0.000 0.214 207 L C -0.082 176.917 176.870 0.216 0.000 1.091 207 L CA 1.403 56.317 54.840 0.124 0.000 0.768 207 L CB -0.074 42.060 42.059 0.126 0.000 0.887 207 L HN 0.681 nan 8.230 nan 0.000 0.433 208 F N -0.565 119.421 119.950 0.060 0.000 2.160 208 F HA -0.167 4.361 4.527 0.001 0.000 0.500 208 F C -0.170 175.583 175.800 -0.078 0.000 1.264 208 F CA 0.249 58.243 58.000 -0.009 0.000 1.610 208 F CB -1.882 37.100 39.000 -0.030 0.000 2.559 208 F HN 0.241 nan 8.300 nan 0.000 0.729 209 T N 1.149 115.706 114.554 0.006 0.000 2.864 209 T HA 0.820 5.172 4.350 0.002 0.000 0.299 209 T C -3.116 171.475 174.700 -0.180 0.000 1.166 209 T CA -2.459 59.486 62.100 -0.259 0.000 1.007 209 T CB 3.208 71.739 68.868 -0.562 0.000 1.219 209 T HN 0.048 nan 8.240 nan 0.000 0.506 210 P HA 0.396 nan 4.420 nan 0.000 0.277 210 P C -2.383 174.790 177.300 -0.212 0.000 1.240 210 P CA -1.516 61.485 63.100 -0.165 0.000 0.798 210 P CB 0.000 31.624 31.700 -0.127 0.000 0.979 211 P HA 0.138 nan 4.420 nan 0.000 0.279 211 P C 0.247 177.389 177.300 -0.262 0.000 1.282 211 P CA -0.173 62.703 63.100 -0.372 0.000 0.788 211 P CB 0.505 32.032 31.700 -0.289 0.000 1.139 212 F N -0.791 119.132 119.950 -0.045 0.000 2.407 212 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 212 F C 2.293 178.076 175.800 -0.027 0.000 1.097 212 F CA 1.474 59.452 58.000 -0.037 0.000 1.422 212 F CB -2.260 36.722 39.000 -0.030 0.000 1.067 212 F HN 0.248 nan 8.300 nan 0.000 0.539 213 T N -4.282 110.328 114.554 0.094 0.000 3.113 213 T HA -0.044 4.307 4.350 0.002 0.000 0.263 213 T C 1.432 176.162 174.700 0.050 0.000 1.143 213 T CA 0.741 62.880 62.100 0.065 0.000 1.090 213 T CB -0.397 68.484 68.868 0.021 0.000 0.922 213 T HN 0.076 nan 8.240 nan 0.000 0.521 214 S N 1.517 117.240 115.700 0.039 0.000 2.582 214 S HA 0.319 4.790 4.470 0.002 0.000 0.249 214 S C 0.656 175.291 174.600 0.059 0.000 1.072 214 S CA -0.321 57.905 58.200 0.043 0.000 1.115 214 S CB -0.683 62.517 63.200 0.001 0.000 0.790 214 S HN 0.568 nan 8.310 nan 0.000 0.459 215 S N 0.819 116.562 115.700 0.072 0.000 3.462 215 S HA -0.230 4.241 4.470 0.002 0.000 0.370 215 S C 0.416 175.051 174.600 0.059 0.000 1.028 215 S CA 0.559 58.796 58.200 0.062 0.000 1.119 215 S CB -1.656 61.571 63.200 0.045 0.000 0.906 215 S HN 0.811 nan 8.310 nan 0.000 0.471 216 A N 0.021 122.901 122.820 0.100 0.000 2.279 216 A HA 0.812 5.133 4.320 0.002 0.000 0.303 216 A C -0.084 177.573 177.584 0.122 0.000 1.108 216 A CA -0.596 51.503 52.037 0.103 0.000 0.830 216 A CB 0.739 19.811 19.000 0.119 0.000 1.106 216 A HN 0.546 nan 8.150 nan 0.000 0.493 217 L N 1.740 122.998 121.223 0.059 0.000 2.317 217 L HA 0.495 4.836 4.340 0.002 0.000 0.281 217 L C -2.222 174.610 176.870 -0.064 0.000 1.024 217 L CA -2.136 52.679 54.840 -0.041 0.000 0.810 217 L CB 2.075 44.118 42.059 -0.027 0.000 1.240 217 L HN 0.384 nan 8.230 nan 0.000 0.427 218 P HA 0.018 nan 4.420 nan 0.000 0.232 218 P C -0.133 177.111 177.300 -0.095 0.000 1.606 218 P CA 0.163 63.040 63.100 -0.371 0.000 1.105 218 P CB -0.219 31.087 31.700 -0.657 0.000 1.919 219 G N 1.124 109.946 108.800 0.036 0.000 2.491 219 G HA2 -0.015 3.946 3.960 0.002 0.000 0.238 219 G HA3 -0.015 3.946 3.960 0.002 0.000 0.238 219 G C 1.001 175.919 174.900 0.030 0.000 1.277 219 G CA -0.375 44.760 45.100 0.058 0.000 0.851 219 G HN 0.338 nan 8.290 nan 0.000 0.573 220 I N 0.957 121.517 120.570 -0.017 0.000 2.876 220 I HA -0.066 4.105 4.170 0.002 0.000 0.264 220 I C 2.577 178.673 176.117 -0.035 0.000 1.204 220 I CA 0.749 61.974 61.300 -0.126 0.000 1.485 220 I CB 0.157 37.926 38.000 -0.385 0.000 1.103 220 I HN 0.528 nan 8.210 nan 0.000 0.446 221 T N 0.165 114.783 114.554 0.105 0.000 2.809 221 T HA -0.135 4.216 4.350 0.002 0.000 0.260 221 T C 1.990 176.765 174.700 0.124 0.000 1.039 221 T CA 0.796 62.986 62.100 0.151 0.000 1.141 221 T CB -0.254 68.714 68.868 0.167 0.000 0.869 221 T HN 0.285 nan 8.240 nan 0.000 0.437 222 R N 1.291 121.922 120.500 0.218 0.000 2.117 222 R HA -0.215 4.126 4.340 0.002 0.000 0.243 222 R C 2.017 178.479 176.300 0.270 0.000 1.143 222 R CA 2.226 58.566 56.100 0.401 0.000 0.968 222 R CB -0.464 30.040 30.300 0.340 0.000 0.863 222 R HN 0.403 nan 8.270 nan 0.000 0.444 223 D N -0.328 120.146 120.400 0.124 0.000 2.077 223 D HA -0.100 4.541 4.640 0.002 0.000 0.196 223 D C 1.889 178.174 176.300 -0.025 0.000 0.986 223 D CA 1.893 55.922 54.000 0.048 0.000 0.829 223 D CB -0.130 40.648 40.800 -0.036 0.000 0.983 223 D HN 0.355 nan 8.370 nan 0.000 0.453 224 A N 0.543 123.273 122.820 -0.150 0.000 1.948 224 A HA -0.194 4.127 4.320 0.002 0.000 0.220 224 A C 2.395 179.972 177.584 -0.011 0.000 1.177 224 A CA 1.392 53.285 52.037 -0.239 0.000 0.636 224 A CB -0.898 17.883 19.000 -0.366 0.000 0.815 224 A HN 0.412 nan 8.150 nan 0.000 0.449 225 I N -0.635 119.923 120.570 -0.021 0.000 2.076 225 I HA -0.278 3.893 4.170 0.002 0.000 0.237 225 I C 2.381 178.476 176.117 -0.038 0.000 1.059 225 I CA 1.825 63.072 61.300 -0.089 0.000 1.317 225 I CB -0.716 37.108 38.000 -0.293 0.000 1.037 225 I HN 0.282 nan 8.210 nan 0.000 0.398 226 I N 0.748 121.340 120.570 0.037 0.000 2.315 226 I HA -0.327 3.844 4.170 0.002 0.000 0.251 226 I C 2.513 178.668 176.117 0.063 0.000 1.125 226 I CA 1.557 62.906 61.300 0.082 0.000 1.392 226 I CB -0.321 37.756 38.000 0.128 0.000 1.065 226 I HN 0.222 nan 8.210 nan 0.000 0.424 227 K N 0.416 120.843 120.400 0.045 0.000 1.991 227 K HA -0.065 4.256 4.320 0.002 0.000 0.207 227 K C 2.061 178.707 176.600 0.077 0.000 1.045 227 K CA 1.152 57.464 56.287 0.042 0.000 0.937 227 K CB -0.227 32.208 32.500 -0.108 0.000 0.720 227 K HN 0.183 nan 8.250 nan 0.000 0.438 228 L N 0.873 122.116 121.223 0.034 0.000 2.013 228 L HA -0.286 4.055 4.340 0.002 0.000 0.212 228 L C 2.595 179.517 176.870 0.087 0.000 1.073 228 L CA 1.435 56.330 54.840 0.093 0.000 0.753 228 L CB -0.770 41.330 42.059 0.068 0.000 0.890 228 L HN 0.283 nan 8.230 nan 0.000 0.432 229 A N -0.009 122.840 122.820 0.049 0.000 1.927 229 A HA -0.298 4.024 4.320 0.002 0.000 0.220 229 A C 2.327 179.948 177.584 0.062 0.000 1.185 229 A CA 2.290 54.354 52.037 0.045 0.000 0.639 229 A CB -0.471 18.552 19.000 0.038 0.000 0.820 229 A HN 0.402 nan 8.150 nan 0.000 0.451 230 K N -0.935 119.514 120.400 0.082 0.000 1.984 230 K HA -0.115 4.206 4.320 0.002 0.000 0.209 230 K C 2.067 178.728 176.600 0.102 0.000 1.046 230 K CA 1.258 57.599 56.287 0.089 0.000 0.934 230 K CB -0.217 32.346 32.500 0.106 0.000 0.717 230 K HN 0.370 nan 8.250 nan 0.000 0.438 231 E N 1.162 121.455 120.200 0.155 0.000 2.097 231 E HA -0.196 4.155 4.350 0.002 0.000 0.196 231 E C 1.896 178.543 176.600 0.078 0.000 1.000 231 E CA 1.042 57.522 56.400 0.133 0.000 0.804 231 E CB -0.242 29.579 29.700 0.201 0.000 0.740 231 E HN 0.317 nan 8.360 nan 0.000 0.454 232 L N -0.312 120.956 121.223 0.075 0.000 2.549 232 L HA -0.069 4.272 4.340 0.002 0.000 0.229 232 L C 1.360 178.252 176.870 0.037 0.000 1.158 232 L CA 0.936 55.805 54.840 0.049 0.000 0.842 232 L CB -0.694 41.391 42.059 0.043 0.000 0.952 232 L HN 0.310 nan 8.230 nan 0.000 0.452 233 G N 0.697 109.520 108.800 0.039 0.000 2.141 233 G HA2 -0.273 3.688 3.960 0.002 0.000 0.242 233 G HA3 -0.273 3.688 3.960 0.002 0.000 0.242 233 G C 0.166 175.081 174.900 0.025 0.000 0.982 233 G CA -0.260 44.857 45.100 0.028 0.000 0.662 233 G HN 0.318 nan 8.290 nan 0.000 0.527 234 I N 1.293 121.881 120.570 0.030 0.000 2.325 234 I HA 0.260 4.431 4.170 0.002 0.000 0.291 234 I C 0.900 177.022 176.117 0.010 0.000 1.019 234 I CA -0.504 60.811 61.300 0.026 0.000 1.302 234 I CB 1.230 39.253 38.000 0.038 0.000 1.401 234 I HN 0.221 nan 8.210 nan 0.000 0.485 235 E N 5.524 125.718 120.200 -0.009 0.000 2.398 235 E HA 0.247 4.598 4.350 0.002 0.000 0.263 235 E C -1.309 175.247 176.600 -0.073 0.000 1.046 235 E CA -0.262 56.112 56.400 -0.043 0.000 0.908 235 E CB 1.142 30.803 29.700 -0.065 0.000 0.963 235 E HN 0.323 nan 8.360 nan 0.000 0.431 236 V N 5.393 125.254 119.914 -0.089 0.000 2.483 236 V HA 0.387 4.508 4.120 0.002 0.000 0.297 236 V C -0.293 175.687 176.094 -0.190 0.000 1.027 236 V CA -0.612 61.626 62.300 -0.104 0.000 0.855 236 V CB 1.728 33.545 31.823 -0.010 0.000 0.995 236 V HN 0.657 nan 8.190 nan 0.000 0.424 237 R N 2.919 123.209 120.500 -0.350 0.000 2.437 237 R HA 0.505 4.846 4.340 0.002 0.000 0.310 237 R C -0.649 175.533 176.300 -0.197 0.000 0.955 237 R CA -0.586 55.303 56.100 -0.351 0.000 0.851 237 R CB 2.050 31.956 30.300 -0.656 0.000 1.161 237 R HN 0.688 nan 8.270 nan 0.000 0.446 238 E N 3.972 124.097 120.200 -0.126 0.000 2.109 238 E HA 0.131 4.482 4.350 0.002 0.000 0.278 238 E C -0.780 175.765 176.600 -0.091 0.000 0.954 238 E CA -0.307 56.027 56.400 -0.109 0.000 0.779 238 E CB 1.636 31.242 29.700 -0.156 0.000 1.093 238 E HN 0.522 nan 8.360 nan 0.000 0.401 239 Q N -0.384 119.385 119.800 -0.052 0.000 2.756 239 Q HA 0.342 4.683 4.340 0.002 0.000 0.295 239 Q C -1.115 174.829 176.000 -0.094 0.000 0.903 239 Q CA -0.957 54.807 55.803 -0.065 0.000 0.768 239 Q CB 0.653 29.390 28.738 -0.001 0.000 1.472 239 Q HN 0.146 nan 8.270 nan 0.000 0.416 240 V N 2.090 121.901 119.914 -0.170 0.000 2.458 240 V HA 0.063 4.184 4.120 0.002 0.000 0.287 240 V C -0.157 175.803 176.094 -0.222 0.000 1.009 240 V CA 0.420 62.555 62.300 -0.276 0.000 1.091 240 V CB -0.514 30.986 31.823 -0.538 0.000 0.960 240 V HN 0.473 nan 8.190 nan 0.000 0.476 241 L N 5.555 126.692 121.223 -0.144 0.000 2.322 241 L HA 0.537 4.878 4.340 0.002 0.000 0.279 241 L C 0.577 177.439 176.870 -0.013 0.000 1.036 241 L CA -0.164 54.613 54.840 -0.105 0.000 0.807 241 L CB 1.881 43.868 42.059 -0.120 0.000 1.226 241 L HN 0.757 nan 8.230 nan 0.000 0.433 242 S N 1.968 117.663 115.700 -0.009 0.000 2.687 242 S HA 0.374 4.845 4.470 0.002 0.000 0.283 242 S C 0.954 175.519 174.600 -0.058 0.000 1.170 242 S CA -0.820 57.423 58.200 0.072 0.000 1.008 242 S CB 2.005 65.247 63.200 0.071 0.000 1.026 242 S HN 0.666 nan 8.310 nan 0.000 0.541 243 R N 0.838 121.292 120.500 -0.077 0.000 2.112 243 R HA -0.205 4.136 4.340 0.002 0.000 0.242 243 R C 1.714 177.792 176.300 -0.370 0.000 1.137 243 R CA 2.451 58.437 56.100 -0.190 0.000 0.944 243 R CB -0.949 29.262 30.300 -0.149 0.000 0.857 243 R HN 0.871 nan 8.270 nan 0.000 0.435 244 E N 0.152 120.189 120.200 -0.272 0.000 2.147 244 E HA -0.203 4.148 4.350 0.002 0.000 0.199 244 E C 1.889 178.317 176.600 -0.285 0.000 1.005 244 E CA 1.956 58.196 56.400 -0.267 0.000 0.810 244 E CB -0.248 29.416 29.700 -0.060 0.000 0.736 244 E HN 0.522 nan 8.360 nan 0.000 0.460 245 S N 0.565 116.133 115.700 -0.221 0.000 2.407 245 S HA -0.228 4.243 4.470 0.002 0.000 0.235 245 S C 1.943 176.420 174.600 -0.206 0.000 1.036 245 S CA 1.167 59.249 58.200 -0.197 0.000 1.013 245 S CB -0.600 62.469 63.200 -0.217 0.000 0.820 245 S HN 0.221 nan 8.310 nan 0.000 0.476 246 L N -0.530 120.497 121.223 -0.326 0.000 2.127 246 L HA -0.093 4.248 4.340 0.002 0.000 0.211 246 L C 2.392 179.245 176.870 -0.028 0.000 1.089 246 L CA 1.322 56.018 54.840 -0.241 0.000 0.757 246 L CB -0.686 41.157 42.059 -0.359 0.000 0.899 246 L HN 0.314 nan 8.230 nan 0.000 0.434 247 Y N -0.919 119.368 120.300 -0.023 0.000 2.475 247 Y HA 0.026 4.577 4.550 0.003 0.000 0.289 247 Y C 2.042 177.934 175.900 -0.014 0.000 1.121 247 Y CA 0.230 58.323 58.100 -0.012 0.000 1.257 247 Y CB -0.462 37.991 38.460 -0.012 0.000 1.026 247 Y HN 0.100 nan 8.280 nan 0.000 0.555 248 L N -1.207 120.081 121.223 0.108 0.000 2.590 248 L HA 0.376 4.717 4.340 0.002 0.000 0.227 248 L C 1.428 178.305 176.870 0.011 0.000 1.099 248 L CA -0.109 54.759 54.840 0.047 0.000 0.872 248 L CB -0.418 41.648 42.059 0.011 0.000 1.088 248 L HN -0.011 nan 8.230 nan 0.000 0.479 249 A N 0.513 123.328 122.820 -0.008 0.000 2.387 249 A HA 0.005 4.326 4.320 0.002 0.000 0.251 249 A C 0.604 178.207 177.584 0.032 0.000 1.113 249 A CA 0.324 52.352 52.037 -0.016 0.000 0.794 249 A CB 0.160 19.144 19.000 -0.027 0.000 1.069 249 A HN 0.207 nan 8.150 nan 0.000 0.506 250 D N -0.709 119.721 120.400 0.051 0.000 2.422 250 D HA 0.139 4.780 4.640 0.002 0.000 0.218 250 D C 0.004 176.359 176.300 0.093 0.000 1.047 250 D CA 0.773 54.815 54.000 0.070 0.000 0.885 250 D CB 0.427 41.272 40.800 0.075 0.000 1.035 250 D HN 0.692 nan 8.370 nan 0.000 0.502 251 E N 0.271 120.540 120.200 0.114 0.000 2.340 251 E HA 0.511 4.863 4.350 0.002 0.000 0.273 251 E C -1.419 175.276 176.600 0.158 0.000 0.891 251 E CA -0.789 55.709 56.400 0.163 0.000 0.757 251 E CB 3.678 33.513 29.700 0.225 0.000 1.231 251 E HN -0.180 nan 8.360 nan 0.000 0.439 252 V N 3.045 123.070 119.914 0.185 0.000 2.808 252 V HA 0.820 4.941 4.120 0.002 0.000 0.308 252 V C -2.023 174.216 176.094 0.242 0.000 1.099 252 V CA -0.525 61.845 62.300 0.117 0.000 0.920 252 V CB 1.331 33.185 31.823 0.051 0.000 1.014 252 V HN 0.675 nan 8.190 nan 0.000 0.425 253 F N 5.294 125.330 119.950 0.143 0.000 2.665 253 F HA 0.832 5.360 4.527 0.003 0.000 0.308 253 F C -1.352 174.567 175.800 0.198 0.000 1.112 253 F CA -1.255 56.830 58.000 0.141 0.000 0.972 253 F CB 1.576 40.638 39.000 0.103 0.000 1.295 253 F HN 0.515 nan 8.300 nan 0.000 0.440 254 M N 2.860 122.694 119.600 0.390 0.000 2.528 254 M HA 0.693 5.174 4.480 0.002 0.000 0.318 254 M C -0.430 176.107 176.300 0.396 0.000 1.195 254 M CA -0.633 54.845 55.300 0.296 0.000 1.000 254 M CB 1.922 34.639 32.600 0.195 0.000 1.615 254 M HN 0.879 nan 8.290 nan 0.000 0.469 255 S N -0.191 115.710 115.700 0.335 0.000 2.569 255 S HA 1.008 5.479 4.470 0.002 0.000 0.280 255 S C -0.519 174.210 174.600 0.216 0.000 1.111 255 S CA -0.495 57.871 58.200 0.278 0.000 0.887 255 S CB 2.567 65.981 63.200 0.358 0.000 1.095 255 S HN 1.163 nan 8.310 nan 0.000 0.476 256 G N 0.102 109.013 108.800 0.185 0.000 2.411 256 G HA2 0.436 4.397 3.960 0.002 0.000 0.295 256 G HA3 0.436 4.397 3.960 0.002 0.000 0.295 256 G C 0.090 175.132 174.900 0.237 0.000 1.542 256 G CA -0.149 45.078 45.100 0.211 0.000 0.814 256 G HN 0.605 nan 8.290 nan 0.000 0.557 257 T N 0.947 115.662 114.554 0.269 0.000 2.720 257 T HA -0.067 4.284 4.350 0.002 0.000 0.268 257 T C 2.694 177.582 174.700 0.313 0.000 1.037 257 T CA 2.765 65.040 62.100 0.293 0.000 1.144 257 T CB -0.228 68.762 68.868 0.204 0.000 0.864 257 T HN 0.947 nan 8.240 nan 0.000 0.444 258 A N 0.973 123.985 122.820 0.321 0.000 1.898 258 A HA 0.391 4.712 4.320 0.002 0.000 0.214 258 A C 2.565 180.391 177.584 0.403 0.000 1.183 258 A CA 1.465 53.729 52.037 0.379 0.000 0.622 258 A CB -0.887 18.300 19.000 0.311 0.000 0.824 258 A HN 0.487 nan 8.150 nan 0.000 0.444 259 A N -1.737 121.263 122.820 0.300 0.000 1.874 259 A HA 0.204 4.525 4.320 0.002 0.000 0.214 259 A C 1.116 178.833 177.584 0.222 0.000 1.189 259 A CA 1.683 53.868 52.037 0.246 0.000 0.615 259 A CB -0.278 18.845 19.000 0.205 0.000 0.830 259 A HN 0.574 nan 8.150 nan 0.000 0.443 260 E N -2.233 118.068 120.200 0.168 0.000 3.028 260 E HA -0.219 4.132 4.350 0.002 0.000 0.346 260 E C -0.466 176.072 176.600 -0.103 0.000 1.360 260 E CA 1.374 57.760 56.400 -0.024 0.000 1.303 260 E CB -1.238 28.529 29.700 0.112 0.000 1.682 260 E HN 0.447 nan 8.360 nan 0.000 0.509 261 I N 1.577 122.110 120.570 -0.061 0.000 2.476 261 I HA 0.273 4.444 4.170 0.002 0.000 0.281 261 I C -0.900 175.256 176.117 0.065 0.000 1.040 261 I CA -0.288 60.979 61.300 -0.055 0.000 1.094 261 I CB 1.861 39.675 38.000 -0.309 0.000 1.219 261 I HN 0.098 nan 8.210 nan 0.000 0.450 262 T N 6.970 121.625 114.554 0.170 0.000 2.801 262 T HA 0.331 4.682 4.350 0.002 0.000 0.306 262 T C -2.491 172.339 174.700 0.217 0.000 1.020 262 T CA -1.391 60.812 62.100 0.172 0.000 0.948 262 T CB 1.017 69.987 68.868 0.170 0.000 0.962 262 T HN 0.178 nan 8.240 nan 0.000 0.465 263 P HA 0.175 nan 4.420 nan 0.000 0.268 263 P C -0.830 176.575 177.300 0.175 0.000 1.204 263 P CA -0.311 62.897 63.100 0.180 0.000 0.768 263 P CB 0.553 32.316 31.700 0.106 0.000 0.842 264 V N 5.267 125.295 119.914 0.189 0.000 2.334 264 V HA 0.243 4.364 4.120 0.002 0.000 0.281 264 V C 1.354 177.528 176.094 0.134 0.000 1.016 264 V CA -0.257 62.134 62.300 0.150 0.000 0.832 264 V CB 1.120 33.026 31.823 0.138 0.000 0.999 264 V HN 0.542 nan 8.190 nan 0.000 0.439 265 R N 2.927 123.498 120.500 0.118 0.000 2.317 265 R HA 0.307 4.648 4.340 0.002 0.000 0.208 265 R C 0.490 176.852 176.300 0.103 0.000 0.914 265 R CA 0.438 56.600 56.100 0.104 0.000 1.060 265 R CB 0.383 30.735 30.300 0.086 0.000 1.015 265 R HN 0.630 nan 8.270 nan 0.000 0.498 266 S N -0.984 114.787 115.700 0.119 0.000 2.547 266 S HA 0.595 5.066 4.470 0.002 0.000 0.270 266 S C -1.183 173.504 174.600 0.145 0.000 1.150 266 S CA -0.774 57.501 58.200 0.126 0.000 0.850 266 S CB 2.318 65.593 63.200 0.125 0.000 1.118 266 S HN -0.061 nan 8.310 nan 0.000 0.461 267 V N 2.441 122.449 119.914 0.156 0.000 2.567 267 V HA 0.458 4.579 4.120 0.002 0.000 0.298 267 V C -0.986 175.214 176.094 0.176 0.000 1.047 267 V CA -0.539 61.858 62.300 0.162 0.000 0.880 267 V CB 1.343 33.285 31.823 0.199 0.000 1.009 267 V HN 1.103 nan 8.190 nan 0.000 0.429 268 D N 3.908 124.366 120.400 0.098 0.000 2.837 268 D HA -0.193 4.449 4.640 0.002 0.000 0.230 268 D C 1.391 177.756 176.300 0.108 0.000 1.152 268 D CA 2.269 56.320 54.000 0.085 0.000 0.736 268 D CB -1.183 39.671 40.800 0.090 0.000 1.084 268 D HN 1.516 nan 8.370 nan 0.000 0.429 269 G N -0.923 107.981 108.800 0.173 0.000 2.284 269 G HA2 -0.361 3.600 3.960 0.002 0.000 0.247 269 G HA3 -0.361 3.600 3.960 0.002 0.000 0.247 269 G C 0.471 175.393 174.900 0.035 0.000 1.012 269 G CA 0.201 45.366 45.100 0.108 0.000 0.618 269 G HN 0.536 nan 8.290 nan 0.000 0.521 270 I N 2.014 122.576 120.570 -0.014 0.000 2.471 270 I HA 0.152 4.324 4.170 0.002 0.000 0.286 270 I C 1.094 177.227 176.117 0.026 0.000 1.079 270 I CA -0.151 61.115 61.300 -0.057 0.000 1.398 270 I CB 1.151 39.016 38.000 -0.225 0.000 1.403 270 I HN 0.256 nan 8.210 nan 0.000 0.530 271 Q N 4.953 124.769 119.800 0.026 0.000 2.337 271 Q HA 0.146 4.487 4.340 0.002 0.000 0.270 271 Q C -0.885 175.157 176.000 0.070 0.000 1.002 271 Q CA -0.168 55.666 55.803 0.051 0.000 0.888 271 Q CB 1.188 29.948 28.738 0.038 0.000 1.222 271 Q HN 0.456 nan 8.270 nan 0.000 0.400 272 V N 4.381 124.346 119.914 0.085 0.000 2.284 272 V HA 0.245 4.366 4.120 0.002 0.000 0.260 272 V C 0.281 176.423 176.094 0.079 0.000 1.084 272 V CA 0.413 62.768 62.300 0.093 0.000 0.894 272 V CB 0.277 32.163 31.823 0.105 0.000 1.119 272 V HN 1.024 nan 8.190 nan 0.000 0.484 273 G N 4.788 113.629 108.800 0.067 0.000 2.329 273 G HA2 -0.197 3.764 3.960 0.002 0.000 0.204 273 G HA3 -0.197 3.764 3.960 0.002 0.000 0.204 273 G C 0.374 175.307 174.900 0.055 0.000 0.435 273 G CA 0.718 45.853 45.100 0.059 0.000 0.977 273 G HN 1.082 nan 8.290 nan 0.000 0.366 274 E N -1.246 118.981 120.200 0.045 0.000 3.673 274 E HA -0.187 4.165 4.350 0.002 0.000 0.309 274 E C 1.790 178.415 176.600 0.042 0.000 0.819 274 E CA 2.511 58.935 56.400 0.040 0.000 1.111 274 E CB -1.360 28.364 29.700 0.040 0.000 1.561 274 E HN 2.615 nan 8.360 nan 0.000 0.450 275 G N 0.529 109.359 108.800 0.049 0.000 2.289 275 G HA2 -0.326 3.636 3.960 0.002 0.000 0.280 275 G HA3 -0.326 3.636 3.960 0.002 0.000 0.280 275 G C -0.220 174.713 174.900 0.055 0.000 1.089 275 G CA 0.483 45.613 45.100 0.051 0.000 0.939 275 G HN 0.504 nan 8.290 nan 0.000 0.499 276 R N -2.384 118.155 120.500 0.065 0.000 1.094 276 R HA -0.157 4.185 4.340 0.002 0.000 0.425 276 R C 0.785 177.119 176.300 0.056 0.000 1.354 276 R CA 1.946 58.088 56.100 0.069 0.000 1.170 276 R CB -1.519 28.821 30.300 0.067 0.000 3.409 276 R HN 1.478 nan 8.270 nan 0.000 0.505 277 C N -0.026 119.309 119.300 0.058 0.000 4.957 277 C HA 0.270 4.731 4.460 0.002 0.000 0.458 277 C C 1.343 176.362 174.990 0.047 0.000 0.924 277 C CA 0.443 59.489 59.018 0.047 0.000 2.440 277 C CB -0.809 26.958 27.740 0.044 0.000 2.982 277 C HN 1.846 nan 8.230 nan 0.000 0.375 278 G N 3.701 112.539 108.800 0.063 0.000 2.247 278 G HA2 -0.156 3.805 3.960 0.002 0.000 0.265 278 G HA3 -0.156 3.805 3.960 0.002 0.000 0.265 278 G C -0.765 174.160 174.900 0.042 0.000 0.861 278 G CA 0.535 45.674 45.100 0.066 0.000 1.289 278 G HN 0.530 nan 8.290 nan 0.000 0.403 279 P HA -0.128 nan 4.420 nan 0.000 0.215 279 P C 2.062 179.380 177.300 0.031 0.000 1.157 279 P CA 1.242 64.364 63.100 0.036 0.000 0.863 279 P CB 0.125 31.850 31.700 0.042 0.000 0.787 280 V N 0.416 120.362 119.914 0.053 0.000 2.343 280 V HA -0.213 3.908 4.120 0.002 0.000 0.247 280 V C 2.683 178.767 176.094 -0.016 0.000 1.051 280 V CA 2.618 64.948 62.300 0.050 0.000 1.036 280 V CB -2.018 29.872 31.823 0.110 0.000 0.654 280 V HN 0.178 nan 8.190 nan 0.000 0.451 281 T N -0.462 114.064 114.554 -0.047 0.000 2.665 281 T HA -0.225 4.126 4.350 0.002 0.000 0.268 281 T C 2.065 176.641 174.700 -0.207 0.000 1.035 281 T CA 1.406 63.341 62.100 -0.276 0.000 1.151 281 T CB -0.259 68.472 68.868 -0.228 0.000 0.862 281 T HN 0.264 nan 8.240 nan 0.000 0.438 282 K N 1.088 121.440 120.400 -0.081 0.000 2.032 282 K HA -0.032 4.289 4.320 0.002 0.000 0.209 282 K C 2.495 179.083 176.600 -0.021 0.000 1.048 282 K CA 1.301 57.570 56.287 -0.030 0.000 0.927 282 K CB -0.343 32.158 32.500 0.003 0.000 0.712 282 K HN 0.385 nan 8.250 nan 0.000 0.441 283 R N 0.420 120.906 120.500 -0.023 0.000 2.080 283 R HA -0.078 4.264 4.340 0.002 0.000 0.236 283 R C 2.394 178.676 176.300 -0.031 0.000 1.137 283 R CA 1.388 57.482 56.100 -0.010 0.000 0.943 283 R CB -0.447 29.853 30.300 0.000 0.000 0.846 283 R HN 0.129 nan 8.270 nan 0.000 0.431 284 I N 1.469 121.988 120.570 -0.084 0.000 2.163 284 I HA -0.295 3.876 4.170 0.002 0.000 0.243 284 I C 2.423 178.466 176.117 -0.125 0.000 1.085 284 I CA 1.610 62.836 61.300 -0.122 0.000 1.347 284 I CB -1.273 36.577 38.000 -0.249 0.000 1.044 284 I HN 0.318 nan 8.210 nan 0.000 0.408 285 Q N 0.382 120.098 119.800 -0.141 0.000 2.096 285 Q HA -0.267 4.074 4.340 0.002 0.000 0.208 285 Q C 2.289 178.331 176.000 0.070 0.000 0.993 285 Q CA 1.857 57.630 55.803 -0.050 0.000 0.862 285 Q CB -0.156 28.647 28.738 0.109 0.000 0.915 285 Q HN 0.638 nan 8.270 nan 0.000 0.416 286 Q N -0.319 119.540 119.800 0.099 0.000 2.079 286 Q HA -0.120 4.222 4.340 0.002 0.000 0.200 286 Q C 2.151 178.180 176.000 0.047 0.000 0.974 286 Q CA 1.128 57.008 55.803 0.128 0.000 0.840 286 Q CB -0.232 28.559 28.738 0.087 0.000 0.898 286 Q HN 0.359 nan 8.270 nan 0.000 0.430 287 A N 1.079 123.905 122.820 0.010 0.000 1.908 287 A HA -0.220 4.101 4.320 0.002 0.000 0.218 287 A C 1.886 179.431 177.584 -0.065 0.000 1.181 287 A CA 1.312 53.347 52.037 -0.003 0.000 0.627 287 A CB -0.829 18.184 19.000 0.021 0.000 0.818 287 A HN 0.382 nan 8.150 nan 0.000 0.445 288 F N -0.313 119.451 119.950 -0.310 0.000 2.026 288 F HA -0.163 4.365 4.527 0.002 0.000 0.296 288 F C 1.990 177.375 175.800 -0.691 0.000 1.133 288 F CA 2.046 59.710 58.000 -0.560 0.000 1.188 288 F CB -0.549 37.969 39.000 -0.803 0.000 0.968 288 F HN 0.226 nan 8.300 nan 0.000 0.476 289 F N 0.669 120.594 119.950 -0.041 0.000 2.216 289 F HA 0.010 4.538 4.527 0.002 0.000 0.300 289 F C 2.710 178.387 175.800 -0.205 0.000 1.085 289 F CA 1.035 58.980 58.000 -0.091 0.000 1.326 289 F CB -1.699 37.366 39.000 0.108 0.000 1.027 289 F HN 0.073 nan 8.300 nan 0.000 0.497 290 G N 0.633 109.407 108.800 -0.043 0.000 2.507 290 G HA2 -0.264 3.697 3.960 0.002 0.000 0.221 290 G HA3 -0.264 3.697 3.960 0.002 0.000 0.221 290 G C 1.780 176.581 174.900 -0.165 0.000 1.119 290 G CA 1.121 46.188 45.100 -0.055 0.000 0.751 290 G HN 0.369 nan 8.290 nan 0.000 0.574 291 L N -0.828 120.142 121.223 -0.422 0.000 2.079 291 L HA -0.058 4.283 4.340 0.002 0.000 0.210 291 L C 2.399 179.000 176.870 -0.448 0.000 1.081 291 L CA 0.917 55.438 54.840 -0.531 0.000 0.752 291 L CB -0.433 41.075 42.059 -0.918 0.000 0.896 291 L HN 0.150 nan 8.230 nan 0.000 0.433 292 F N -1.852 118.077 119.950 -0.034 0.000 2.789 292 F HA 0.009 4.537 4.527 0.001 0.000 0.300 292 F C 2.414 178.379 175.800 0.276 0.000 1.132 292 F CA 0.509 58.525 58.000 0.026 0.000 1.404 292 F CB -0.846 38.098 39.000 -0.093 0.000 1.114 292 F HN -0.113 nan 8.300 nan 0.000 0.584 293 T N -1.681 113.062 114.554 0.316 0.000 3.015 293 T HA 0.346 4.697 4.350 0.002 0.000 0.250 293 T C 1.851 176.577 174.700 0.043 0.000 1.057 293 T CA 1.103 63.356 62.100 0.254 0.000 1.066 293 T CB -0.074 68.874 68.868 0.134 0.000 0.959 293 T HN 0.428 nan 8.240 nan 0.000 0.488 294 G N 1.076 109.810 108.800 -0.111 0.000 2.278 294 G HA2 -0.198 3.764 3.960 0.002 0.000 0.210 294 G HA3 -0.198 3.764 3.960 0.002 0.000 0.210 294 G C 0.796 175.572 174.900 -0.207 0.000 1.000 294 G CA 0.427 45.228 45.100 -0.498 0.000 0.635 294 G HN 0.508 nan 8.290 nan 0.000 0.495 295 E N 0.458 120.593 120.200 -0.109 0.000 2.209 295 E HA 0.012 4.363 4.350 0.002 0.000 0.196 295 E C 0.603 177.163 176.600 -0.067 0.000 0.993 295 E CA 1.310 57.668 56.400 -0.071 0.000 0.819 295 E CB -0.041 29.640 29.700 -0.031 0.000 0.745 295 E HN 0.498 nan 8.360 nan 0.000 0.477 296 T N 0.859 115.370 114.554 -0.072 0.000 2.824 296 T HA 0.215 4.566 4.350 0.002 0.000 0.280 296 T C -0.308 174.352 174.700 -0.067 0.000 0.995 296 T CA -0.595 61.470 62.100 -0.059 0.000 1.009 296 T CB 1.884 70.719 68.868 -0.055 0.000 0.955 296 T HN -0.041 nan 8.240 nan 0.000 0.452 297 E N 1.740 121.885 120.200 -0.091 0.000 2.289 297 E HA 0.047 4.398 4.350 0.002 0.000 0.278 297 E C -0.501 175.983 176.600 -0.194 0.000 1.032 297 E CA -0.401 55.910 56.400 -0.150 0.000 0.854 297 E CB 0.682 30.254 29.700 -0.213 0.000 1.046 297 E HN 0.460 nan 8.360 nan 0.000 0.409 298 D N 4.045 124.353 120.400 -0.153 0.000 2.551 298 D HA 0.014 4.655 4.640 0.002 0.000 0.223 298 D C 0.653 176.712 176.300 -0.400 0.000 1.144 298 D CA 0.231 54.142 54.000 -0.149 0.000 1.025 298 D CB 0.123 40.917 40.800 -0.010 0.000 1.085 298 D HN 0.311 nan 8.370 nan 0.000 0.506 299 K N 1.542 121.391 120.400 -0.917 0.000 2.026 299 K HA -0.123 4.198 4.320 0.002 0.000 0.208 299 K C 1.750 177.841 176.600 -0.848 0.000 1.048 299 K CA 1.116 56.742 56.287 -1.101 0.000 0.929 299 K CB 0.058 31.456 32.500 -1.836 0.000 0.713 299 K HN 0.530 nan 8.250 nan 0.000 0.439 300 W N 0.211 121.198 121.300 -0.522 0.000 2.518 300 W HA 0.082 4.744 4.660 0.002 0.000 0.273 300 W C 0.818 177.156 176.519 -0.303 0.000 1.247 300 W CA 0.681 57.746 57.345 -0.467 0.000 1.288 300 W CB -0.383 28.636 29.460 -0.734 0.000 1.107 300 W HN 0.338 nan 8.180 nan 0.000 0.586 301 G N 0.016 108.760 108.800 -0.094 0.000 2.600 301 G HA2 -0.225 3.736 3.960 0.002 0.000 0.251 301 G HA3 -0.225 3.736 3.960 0.002 0.000 0.251 301 G C -0.044 175.036 174.900 0.300 0.000 1.142 301 G CA -0.233 44.915 45.100 0.079 0.000 0.994 301 G HN 0.168 nan 8.290 nan 0.000 0.511 302 W N -0.197 121.205 121.300 0.169 0.000 3.114 302 W HA 0.399 5.061 4.660 0.002 0.000 0.279 302 W C 1.208 177.804 176.519 0.128 0.000 1.277 302 W CA -0.310 57.082 57.345 0.078 0.000 1.630 302 W CB 0.004 29.553 29.460 0.148 0.000 1.087 302 W HN 0.297 nan 8.180 nan 0.000 0.637 303 L N 1.287 122.751 121.223 0.402 0.000 2.289 303 L HA 0.324 4.665 4.340 0.002 0.000 0.285 303 L C -0.631 176.371 176.870 0.220 0.000 1.049 303 L CA -0.203 54.837 54.840 0.334 0.000 0.804 303 L CB 1.234 43.469 42.059 0.293 0.000 1.195 303 L HN -0.250 nan 8.230 nan 0.000 0.428 304 D N 2.338 122.857 120.400 0.199 0.000 2.375 304 D HA 0.213 4.854 4.640 0.002 0.000 0.259 304 D C -0.448 175.931 176.300 0.133 0.000 1.235 304 D CA -0.381 53.716 54.000 0.163 0.000 0.924 304 D CB 0.930 41.856 40.800 0.211 0.000 1.143 304 D HN 0.433 nan 8.370 nan 0.000 0.529 305 Q N 1.536 121.397 119.800 0.102 0.000 2.386 305 Q HA 0.073 4.414 4.340 0.002 0.000 0.282 305 Q C 1.106 177.147 176.000 0.068 0.000 1.050 305 Q CA -0.293 55.555 55.803 0.076 0.000 0.918 305 Q CB 1.757 30.531 28.738 0.059 0.000 1.266 305 Q HN 0.377 nan 8.270 nan 0.000 0.423 306 V N 1.149 121.094 119.914 0.051 0.000 2.407 306 V HA -0.152 3.969 4.120 0.002 0.000 0.245 306 V C 0.646 176.764 176.094 0.039 0.000 1.041 306 V CA 1.181 63.507 62.300 0.042 0.000 1.040 306 V CB -0.174 31.664 31.823 0.025 0.000 0.671 306 V HN 0.700 nan 8.190 nan 0.000 0.455 307 N N 2.302 121.025 118.700 0.037 0.000 3.303 307 N HA 0.123 4.864 4.740 0.002 0.000 0.304 307 N C 0.305 175.835 175.510 0.034 0.000 1.302 307 N CA 0.007 53.077 53.050 0.034 0.000 1.213 307 N CB 0.035 38.542 38.487 0.033 0.000 1.481 307 N HN 0.755 nan 8.380 nan 0.000 0.546 308 Q N 0.000 119.820 119.800 0.034 0.000 2.315 308 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 308 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 308 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481