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 1mu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQEcIENYA KVNGIYIYYK LcKAPEEKAK LMTMHGGPGM SHDYLLSLRD DATA SEQUENCE MTKEGITVLF YDQFGCGRSE EPDQSKFTID YGVEEAEALR SKLFGNEKVF DATA SEQUENCE LMGSSYGGAL ALAYAVKYQD HLKGLIVSGG LSSVPLTVKE MNRLIDELPA DATA SEQUENCE KYRDAIKKYG SSGSYENPEY QEAVNYFYHQ HLLRSEDWPP EVLKSLEYAE DATA SEQUENCE RRNVYRIMNG PNEFTITGTI KDWDITDKIS AIKIPTLITV GEYDEVTPNV DATA SEQUENCE ARVIHEKIAG SELHVFRDCS HLTMWEDREG YNKLLSDFIL KHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 1.747 122.162 120.400 0.025 0.000 2.443 2 D HA 0.127 5.099 4.640 0.552 0.000 0.234 2 D C -0.516 175.804 176.300 0.035 0.000 1.172 2 D CA 0.650 54.671 54.000 0.034 0.000 0.878 2 D CB 0.465 41.290 40.800 0.041 0.000 1.204 2 D HN 0.484 nan 8.370 nan 0.000 0.453 3 Q N 0.696 120.520 119.800 0.041 0.000 2.139 3 Q HA 0.142 4.813 4.340 0.552 0.000 0.301 3 Q C -0.374 175.655 176.000 0.048 0.000 0.874 3 Q CA -0.274 55.553 55.803 0.039 0.000 1.116 3 Q CB 0.946 29.704 28.738 0.033 0.000 1.278 3 Q HN 0.520 nan 8.270 nan 0.000 0.426 4 E N -0.607 119.627 120.200 0.057 0.000 9.227 4 E HA -0.240 4.441 4.350 0.552 0.000 0.395 4 E C -1.285 175.362 176.600 0.079 0.000 1.429 4 E CA 0.668 57.108 56.400 0.067 0.000 2.482 4 E CB -0.103 29.630 29.700 0.056 0.000 1.056 4 E HN 0.477 nan 8.360 nan 0.000 0.417 5 c N 0.875 119.529 118.600 0.089 0.000 2.971 5 c HA 0.692 5.593 4.570 0.552 0.000 0.310 5 c C 0.092 174.226 174.090 0.073 0.000 1.285 5 c CA -0.661 55.726 56.329 0.098 0.000 1.593 5 c CB 0.900 43.496 42.510 0.144 0.000 2.076 5 c HN 0.636 nan 8.230 nan 0.000 0.472 6 I N 2.293 122.901 120.570 0.063 0.000 2.291 6 I HA 0.276 4.777 4.170 0.552 0.000 0.292 6 I C -0.081 176.020 176.117 -0.025 0.000 1.064 6 I CA 0.337 61.656 61.300 0.030 0.000 1.269 6 I CB 0.136 38.160 38.000 0.039 0.000 1.418 6 I HN 0.712 nan 8.210 nan 0.000 0.485 7 E N 6.986 127.161 120.200 -0.041 0.000 2.266 7 E HA 0.363 5.044 4.350 0.552 0.000 0.277 7 E C -0.922 175.550 176.600 -0.215 0.000 1.018 7 E CA -0.541 55.788 56.400 -0.119 0.000 0.840 7 E CB 1.676 31.421 29.700 0.074 0.000 1.082 7 E HN 0.672 nan 8.360 nan 0.000 0.395 8 N N 1.469 119.875 118.700 -0.490 0.000 2.934 8 N HA 0.244 5.315 4.740 0.552 0.000 0.253 8 N C -1.822 173.548 175.510 -0.234 0.000 1.466 8 N CA -0.578 52.205 53.050 -0.445 0.000 0.858 8 N CB 1.446 39.490 38.487 -0.738 0.000 1.459 8 N HN 0.497 nan 8.380 nan 0.000 0.532 9 Y N 1.235 121.464 120.300 -0.118 0.000 2.490 9 Y HA 0.551 5.432 4.550 0.551 0.000 0.346 9 Y C -0.741 175.266 175.900 0.179 0.000 1.023 9 Y CA -0.492 57.676 58.100 0.114 0.000 1.142 9 Y CB 0.231 38.801 38.460 0.184 0.000 1.126 9 Y HN 0.633 nan 8.280 nan 0.000 0.647 10 A N 2.563 125.435 122.820 0.087 0.000 2.287 10 A HA 0.465 5.116 4.320 0.552 0.000 0.273 10 A C -0.626 176.783 177.584 -0.292 0.000 1.091 10 A CA -0.759 51.279 52.037 0.001 0.000 0.817 10 A CB 0.618 19.728 19.000 0.183 0.000 1.069 10 A HN 0.568 nan 8.150 nan 0.000 0.492 11 K N 1.225 121.359 120.400 -0.444 0.000 2.267 11 K HA 0.419 5.071 4.320 0.552 0.000 0.282 11 K C 0.141 176.541 176.600 -0.335 0.000 1.078 11 K CA -0.261 55.636 56.287 -0.651 0.000 0.903 11 K CB 0.207 32.255 32.500 -0.752 0.000 1.111 11 K HN 0.689 nan 8.250 nan 0.000 0.475 12 V N 1.858 121.619 119.914 -0.255 0.000 4.410 12 V HA 0.166 4.617 4.120 0.552 0.000 0.268 12 V C 0.312 176.319 176.094 -0.146 0.000 1.081 12 V CA 0.048 62.240 62.300 -0.180 0.000 0.733 12 V CB -0.169 31.577 31.823 -0.128 0.000 1.170 12 V HN 0.882 nan 8.190 nan 0.000 0.374 13 N N 0.156 118.786 118.700 -0.117 0.000 3.103 13 N HA 0.429 5.500 4.740 0.552 0.000 0.305 13 N C 0.719 176.217 175.510 -0.020 0.000 1.232 13 N CA 0.350 53.351 53.050 -0.082 0.000 1.190 13 N CB 0.183 38.612 38.487 -0.097 0.000 1.461 13 N HN 1.456 nan 8.380 nan 0.000 0.538 14 G N 0.927 109.713 108.800 -0.023 0.000 2.436 14 G HA2 -0.225 4.066 3.960 0.552 0.000 0.204 14 G HA3 -0.225 4.066 3.960 0.552 0.000 0.204 14 G C 0.047 174.986 174.900 0.066 0.000 1.026 14 G CA 0.088 45.209 45.100 0.037 0.000 0.658 14 G HN 0.608 nan 8.290 nan 0.000 0.499 15 I N -2.499 118.109 120.570 0.065 0.000 2.957 15 I HA 0.807 5.308 4.170 0.552 0.000 0.310 15 I C -0.506 175.610 176.117 -0.003 0.000 1.063 15 I CA -1.931 59.451 61.300 0.137 0.000 1.033 15 I CB 1.534 39.675 38.000 0.235 0.000 1.230 15 I HN -0.088 nan 8.210 nan 0.000 0.447 16 Y N 3.859 124.127 120.300 -0.054 0.000 2.404 16 Y HA 0.474 5.355 4.550 0.552 0.000 0.344 16 Y C 0.085 175.816 175.900 -0.282 0.000 0.995 16 Y CA -0.365 57.548 58.100 -0.312 0.000 1.201 16 Y CB 0.601 38.731 38.460 -0.548 0.000 1.151 16 Y HN 0.233 nan 8.280 nan 0.000 0.517 17 I N 4.016 124.508 120.570 -0.130 0.000 2.562 17 I HA 0.161 4.662 4.170 0.552 0.000 0.301 17 I C -0.563 175.684 176.117 0.217 0.000 1.003 17 I CA -1.495 59.876 61.300 0.119 0.000 1.127 17 I CB 1.550 39.667 38.000 0.195 0.000 1.304 17 I HN 0.467 nan 8.210 nan 0.000 0.446 18 Y N 7.200 127.657 120.300 0.262 0.000 2.323 18 Y HA 0.541 5.422 4.550 0.551 0.000 0.331 18 Y C -1.062 175.006 175.900 0.279 0.000 1.092 18 Y CA -0.601 57.666 58.100 0.278 0.000 1.150 18 Y CB 0.922 39.529 38.460 0.245 0.000 1.200 18 Y HN 0.444 nan 8.280 nan 0.000 0.472 19 Y N 2.486 122.402 120.300 -0.640 0.000 2.588 19 Y HA 0.658 5.538 4.550 0.551 0.000 0.343 19 Y C -1.737 173.762 175.900 -0.669 0.000 1.065 19 Y CA -1.750 56.012 58.100 -0.564 0.000 1.038 19 Y CB 1.629 39.959 38.460 -0.217 0.000 1.297 19 Y HN 0.579 nan 8.280 nan 0.000 0.467 20 K N 3.146 123.419 120.400 -0.211 0.000 2.640 20 K HA 0.541 5.192 4.320 0.552 0.000 0.245 20 K C -2.391 174.304 176.600 0.158 0.000 0.962 20 K CA -0.664 55.582 56.287 -0.069 0.000 0.896 20 K CB 1.353 33.840 32.500 -0.022 0.000 1.147 20 K HN 0.801 nan 8.250 nan 0.000 0.445 21 L N 4.860 126.177 121.223 0.157 0.000 2.309 21 L HA 0.559 5.230 4.340 0.552 0.000 0.282 21 L C -1.452 175.492 176.870 0.124 0.000 1.036 21 L CA -0.151 54.779 54.840 0.149 0.000 0.806 21 L CB 1.304 43.462 42.059 0.165 0.000 1.220 21 L HN 0.772 nan 8.230 nan 0.000 0.429 22 c N 4.959 123.620 118.600 0.101 0.000 2.344 22 c HA 0.669 5.570 4.570 0.552 0.000 0.326 22 c C -0.357 173.766 174.090 0.056 0.000 1.201 22 c CA -1.167 55.217 56.329 0.090 0.000 1.410 22 c CB 0.229 42.812 42.510 0.121 0.000 2.070 22 c HN 0.852 nan 8.230 nan 0.000 0.445 23 K N 1.978 122.411 120.400 0.055 0.000 2.400 23 K HA 0.918 5.569 4.320 0.552 0.000 0.246 23 K C -0.089 176.528 176.600 0.028 0.000 0.995 23 K CA -0.145 56.165 56.287 0.038 0.000 0.840 23 K CB 1.617 34.150 32.500 0.056 0.000 1.293 23 K HN 1.350 nan 8.250 nan 0.000 0.445 24 A N -0.030 122.799 122.820 0.015 0.000 6.560 24 A HA -0.108 4.543 4.320 0.552 0.000 0.337 24 A C -2.685 174.905 177.584 0.009 0.000 1.915 24 A CA -0.297 51.746 52.037 0.010 0.000 0.634 24 A CB -2.451 16.558 19.000 0.016 0.000 1.742 24 A HN 0.658 nan 8.150 nan 0.000 0.412 25 P HA 0.477 nan 4.420 nan 0.000 0.276 25 P C -0.375 176.923 177.300 -0.004 0.000 1.244 25 P CA 0.375 63.477 63.100 0.003 0.000 0.801 25 P CB 0.419 32.121 31.700 0.003 0.000 1.006 26 E N -1.119 119.078 120.200 -0.004 0.000 2.252 26 E HA -0.253 4.428 4.350 0.552 0.000 0.218 26 E C -0.047 176.544 176.600 -0.014 0.000 1.253 26 E CA 0.732 57.126 56.400 -0.009 0.000 0.705 26 E CB -1.664 28.029 29.700 -0.013 0.000 1.172 26 E HN 0.615 nan 8.360 nan 0.000 0.369 27 E N 0.704 120.897 120.200 -0.011 0.000 2.465 27 E HA -0.083 4.598 4.350 0.552 0.000 0.260 27 E C 0.933 177.521 176.600 -0.020 0.000 0.980 27 E CA 0.386 56.776 56.400 -0.016 0.000 0.927 27 E CB 0.564 30.259 29.700 -0.008 0.000 0.934 27 E HN 0.041 nan 8.360 nan 0.000 0.459 28 K N 2.009 122.391 120.400 -0.029 0.000 2.403 28 K HA 0.274 4.925 4.320 0.552 0.000 0.199 28 K C -0.208 176.387 176.600 -0.008 0.000 1.199 28 K CA 0.440 56.713 56.287 -0.025 0.000 0.924 28 K CB 1.138 33.613 32.500 -0.041 0.000 1.137 28 K HN 0.467 nan 8.250 nan 0.000 0.510 29 A N 1.210 124.017 122.820 -0.021 0.000 2.572 29 A HA 0.622 5.273 4.320 0.552 0.000 0.295 29 A C -1.352 176.217 177.584 -0.026 0.000 1.072 29 A CA -0.672 51.384 52.037 0.031 0.000 0.691 29 A CB 1.562 20.608 19.000 0.077 0.000 1.291 29 A HN -0.018 nan 8.150 nan 0.000 0.404 30 K N 0.236 120.613 120.400 -0.038 0.000 2.138 30 K HA 0.674 5.325 4.320 0.552 0.000 0.263 30 K C -1.509 175.017 176.600 -0.124 0.000 0.965 30 K CA -0.608 55.563 56.287 -0.193 0.000 0.868 30 K CB 2.087 34.290 32.500 -0.495 0.000 1.083 30 K HN 0.473 nan 8.250 nan 0.000 0.443 31 L N 3.062 124.187 121.223 -0.164 0.000 2.438 31 L HA 0.456 5.127 4.340 0.552 0.000 0.270 31 L C -1.351 175.436 176.870 -0.139 0.000 0.972 31 L CA -0.385 54.396 54.840 -0.099 0.000 0.831 31 L CB 1.775 43.779 42.059 -0.091 0.000 1.273 31 L HN 0.636 nan 8.230 nan 0.000 0.405 32 M N 3.563 123.104 119.600 -0.098 0.000 2.363 32 M HA 0.563 5.374 4.480 0.552 0.000 0.343 32 M C -0.276 176.017 176.300 -0.012 0.000 1.165 32 M CA -0.559 54.713 55.300 -0.046 0.000 1.046 32 M CB 1.933 34.504 32.600 -0.048 0.000 1.648 32 M HN 0.744 nan 8.290 nan 0.000 0.452 33 T N 0.764 115.347 114.554 0.049 0.000 2.863 33 T HA 0.779 5.460 4.350 0.552 0.000 0.285 33 T C -0.573 174.212 174.700 0.141 0.000 1.009 33 T CA -0.989 61.154 62.100 0.071 0.000 0.989 33 T CB 1.433 70.328 68.868 0.047 0.000 1.004 33 T HN 0.678 nan 8.240 nan 0.000 0.455 34 M N 4.671 124.309 119.600 0.063 0.000 2.134 34 M HA 0.338 5.149 4.480 0.552 0.000 0.310 34 M C 0.256 176.552 176.300 -0.006 0.000 0.966 34 M CA -0.956 54.320 55.300 -0.041 0.000 0.922 34 M CB 1.400 33.956 32.600 -0.073 0.000 1.537 34 M HN 0.806 nan 8.290 nan 0.000 0.424 35 H N 1.343 120.440 119.070 0.045 0.000 2.730 35 H HA 0.494 5.380 4.556 0.550 0.000 0.376 35 H C 0.205 175.709 175.328 0.293 0.000 1.299 35 H CA -0.078 56.090 56.048 0.199 0.000 1.447 35 H CB 0.259 30.191 29.762 0.284 0.000 1.493 35 H HN 0.733 nan 8.280 nan 0.000 0.619 36 G N -1.306 107.801 108.800 0.512 0.000 2.928 36 G HA2 0.448 4.739 3.960 0.552 0.000 0.163 36 G HA3 0.448 4.739 3.960 0.552 0.000 0.163 36 G C 0.494 175.565 174.900 0.285 0.000 1.573 36 G CA 0.166 45.490 45.100 0.374 0.000 1.084 36 G HN 1.129 nan 8.290 nan 0.000 0.569 37 G N -0.588 108.321 108.800 0.181 0.000 2.952 37 G HA2 -0.094 4.197 3.960 0.552 0.000 0.226 37 G HA3 -0.094 4.197 3.960 0.552 0.000 0.226 37 G C -2.632 172.251 174.900 -0.028 0.000 1.462 37 G CA -0.013 45.153 45.100 0.109 0.000 1.157 37 G HN 0.781 nan 8.290 nan 0.000 0.544 38 P HA 0.427 nan 4.420 nan 0.000 0.270 38 P C 0.548 177.741 177.300 -0.178 0.000 1.223 38 P CA 2.087 64.784 63.100 -0.672 0.000 0.785 38 P CB 0.549 31.614 31.700 -1.058 0.000 0.923 39 G N -0.006 108.687 108.800 -0.180 0.000 2.325 39 G HA2 -0.192 4.099 3.960 0.552 0.000 0.248 39 G HA3 -0.192 4.099 3.960 0.552 0.000 0.248 39 G C -0.164 174.730 174.900 -0.009 0.000 1.108 39 G CA -0.109 44.944 45.100 -0.078 0.000 0.881 39 G HN 0.373 nan 8.290 nan 0.000 0.494 40 M N -0.808 118.836 119.600 0.074 0.000 2.508 40 M HA 0.763 5.574 4.480 0.552 0.000 0.275 40 M C 0.647 176.821 176.300 -0.211 0.000 1.251 40 M CA -0.029 55.282 55.300 0.019 0.000 1.433 40 M CB 1.618 34.267 32.600 0.081 0.000 1.688 40 M HN 0.839 nan 8.290 nan 0.000 0.777 41 S N -1.398 114.114 115.700 -0.312 0.000 2.587 41 S HA 0.291 5.092 4.470 0.552 0.000 0.269 41 S C 0.156 174.587 174.600 -0.282 0.000 1.154 41 S CA -0.689 57.158 58.200 -0.589 0.000 0.824 41 S CB 0.568 63.617 63.200 -0.250 0.000 1.118 41 S HN 0.840 nan 8.310 nan 0.000 0.462 42 H N 0.797 119.694 119.070 -0.289 0.000 2.457 42 H HA -0.090 4.797 4.556 0.552 0.000 0.297 42 H C 0.882 176.131 175.328 -0.132 0.000 1.092 42 H CA 1.810 57.822 56.048 -0.059 0.000 1.309 42 H CB -0.947 28.872 29.762 0.094 0.000 1.382 42 H HN 0.698 nan 8.280 nan 0.000 0.535 43 D N 1.638 121.549 120.400 -0.814 0.000 2.204 43 D HA -0.263 4.709 4.640 0.552 0.000 0.189 43 D C 1.995 178.198 176.300 -0.162 0.000 1.006 43 D CA 2.355 56.024 54.000 -0.551 0.000 0.855 43 D CB -0.709 39.963 40.800 -0.214 0.000 0.946 43 D HN 0.710 nan 8.370 nan 0.000 0.448 44 Y N 0.255 120.507 120.300 -0.080 0.000 2.680 44 Y HA 0.124 5.004 4.550 0.549 0.000 0.303 44 Y C 1.702 177.789 175.900 0.311 0.000 1.166 44 Y CA 0.326 58.506 58.100 0.134 0.000 1.344 44 Y CB -0.579 37.906 38.460 0.043 0.000 1.002 44 Y HN -0.039 nan 8.280 nan 0.000 0.537 45 L N 0.286 121.238 121.223 -0.452 0.000 2.728 45 L HA 0.194 4.865 4.340 0.552 0.000 0.238 45 L C 1.348 178.032 176.870 -0.310 0.000 1.143 45 L CA -0.087 54.510 54.840 -0.406 0.000 0.937 45 L CB 0.065 41.938 42.059 -0.311 0.000 1.225 45 L HN 0.267 nan 8.230 nan 0.000 0.507 46 L N 0.033 121.004 121.223 -0.420 0.000 2.633 46 L HA -0.130 4.541 4.340 0.552 0.000 0.235 46 L C 2.491 179.202 176.870 -0.266 0.000 1.163 46 L CA 0.904 55.439 54.840 -0.509 0.000 0.859 46 L CB -0.259 41.604 42.059 -0.327 0.000 0.973 46 L HN 0.406 nan 8.230 nan 0.000 0.451 47 S N -0.872 114.528 115.700 -0.499 0.000 2.436 47 S HA -0.070 4.731 4.470 0.552 0.000 0.228 47 S C 1.650 176.101 174.600 -0.247 0.000 1.014 47 S CA 0.242 58.066 58.200 -0.628 0.000 0.950 47 S CB -0.222 62.175 63.200 -1.338 0.000 0.784 47 S HN 0.261 nan 8.310 nan 0.000 0.504 48 L N 1.920 123.099 121.223 -0.074 0.000 2.549 48 L HA 0.234 4.905 4.340 0.552 0.000 0.229 48 L C 2.505 179.462 176.870 0.145 0.000 1.158 48 L CA 0.902 55.788 54.840 0.077 0.000 0.842 48 L CB -0.947 41.210 42.059 0.164 0.000 0.952 48 L HN 0.386 nan 8.230 nan 0.000 0.452 49 R N -0.084 120.549 120.500 0.220 0.000 2.193 49 R HA -0.154 4.517 4.340 0.552 0.000 0.229 49 R C 1.238 177.590 176.300 0.086 0.000 1.110 49 R CA 1.191 57.430 56.100 0.231 0.000 0.988 49 R CB -0.058 30.377 30.300 0.225 0.000 0.871 49 R HN 0.298 nan 8.270 nan 0.000 0.458 50 D N 0.433 120.849 120.400 0.027 0.000 2.310 50 D HA -0.137 4.834 4.640 0.552 0.000 0.212 50 D C 1.441 177.736 176.300 -0.010 0.000 0.965 50 D CA 0.989 54.989 54.000 0.002 0.000 0.879 50 D CB -0.036 40.750 40.800 -0.023 0.000 0.921 50 D HN 0.382 nan 8.370 nan 0.000 0.510 51 M N 0.283 119.873 119.600 -0.017 0.000 2.630 51 M HA -0.060 4.751 4.480 0.552 0.000 0.254 51 M C 1.817 178.092 176.300 -0.041 0.000 1.092 51 M CA 0.856 56.130 55.300 -0.044 0.000 1.087 51 M CB -0.333 32.223 32.600 -0.072 0.000 1.453 51 M HN 0.052 nan 8.290 nan 0.000 0.509 52 T N -0.775 113.769 114.554 -0.017 0.000 2.915 52 T HA -0.127 4.554 4.350 0.552 0.000 0.269 52 T C 1.545 176.237 174.700 -0.014 0.000 1.071 52 T CA 0.986 63.079 62.100 -0.013 0.000 1.132 52 T CB -0.405 68.471 68.868 0.014 0.000 0.878 52 T HN 0.582 nan 8.240 nan 0.000 0.479 53 K N 0.817 121.210 120.400 -0.011 0.000 2.525 53 K HA 0.106 4.758 4.320 0.552 0.000 0.192 53 K C 0.997 177.583 176.600 -0.023 0.000 1.029 53 K CA 0.470 56.750 56.287 -0.012 0.000 1.029 53 K CB 0.221 32.718 32.500 -0.006 0.000 0.814 53 K HN 0.207 nan 8.250 nan 0.000 0.503 54 E N 0.739 120.918 120.200 -0.035 0.000 2.499 54 E HA 0.096 4.777 4.350 0.552 0.000 0.199 54 E C 0.571 177.136 176.600 -0.059 0.000 1.016 54 E CA 0.241 56.612 56.400 -0.049 0.000 0.933 54 E CB 0.879 30.542 29.700 -0.061 0.000 1.050 54 E HN 0.546 nan 8.360 nan 0.000 0.462 55 G N 1.746 110.517 108.800 -0.048 0.000 2.143 55 G HA2 -0.279 4.012 3.960 0.552 0.000 0.248 55 G HA3 -0.279 4.012 3.960 0.552 0.000 0.248 55 G C 0.230 175.090 174.900 -0.066 0.000 0.991 55 G CA 0.152 45.222 45.100 -0.050 0.000 0.689 55 G HN 0.290 nan 8.290 nan 0.000 0.522 56 I N 1.370 121.895 120.570 -0.074 0.000 2.362 56 I HA 0.356 4.858 4.170 0.552 0.000 0.289 56 I C 0.353 176.423 176.117 -0.078 0.000 0.994 56 I CA -0.691 60.551 61.300 -0.097 0.000 1.158 56 I CB 1.836 39.758 38.000 -0.129 0.000 1.315 56 I HN -0.027 nan 8.210 nan 0.000 0.451 57 T N 6.116 120.622 114.554 -0.080 0.000 2.845 57 T HA 0.438 5.119 4.350 0.552 0.000 0.288 57 T C -0.092 174.539 174.700 -0.116 0.000 0.980 57 T CA -0.469 61.591 62.100 -0.066 0.000 1.071 57 T CB 1.349 70.192 68.868 -0.043 0.000 0.941 57 T HN 0.440 nan 8.240 nan 0.000 0.487 58 V N 2.290 122.118 119.914 -0.143 0.000 2.604 58 V HA 0.762 5.213 4.120 0.552 0.000 0.305 58 V C -0.760 175.144 176.094 -0.316 0.000 1.043 58 V CA -1.237 60.875 62.300 -0.314 0.000 0.888 58 V CB 1.548 33.049 31.823 -0.538 0.000 0.995 58 V HN 0.649 nan 8.190 nan 0.000 0.429 59 L N 5.448 126.503 121.223 -0.281 0.000 2.301 59 L HA 0.676 5.347 4.340 0.552 0.000 0.278 59 L C -1.088 175.746 176.870 -0.060 0.000 1.022 59 L CA -0.119 54.673 54.840 -0.079 0.000 0.854 59 L CB 0.363 42.479 42.059 0.095 0.000 1.226 59 L HN 0.615 nan 8.230 nan 0.000 0.429 60 F N 6.038 126.093 119.950 0.176 0.000 2.411 60 F HA 0.526 5.381 4.527 0.546 0.000 0.350 60 F C -0.256 175.627 175.800 0.139 0.000 1.114 60 F CA -0.256 57.858 58.000 0.190 0.000 1.135 60 F CB 0.773 39.912 39.000 0.232 0.000 1.120 60 F HN 0.480 nan 8.300 nan 0.000 0.495 61 Y N -0.094 120.328 120.300 0.204 0.000 2.479 61 Y HA 0.567 5.448 4.550 0.551 0.000 0.338 61 Y C -1.525 174.520 175.900 0.240 0.000 1.055 61 Y CA -2.119 56.039 58.100 0.096 0.000 1.023 61 Y CB 0.791 39.305 38.460 0.091 0.000 1.287 61 Y HN 0.365 nan 8.280 nan 0.000 0.447 62 D N 4.080 124.579 120.400 0.166 0.000 2.317 62 D HA 0.186 5.157 4.640 0.552 0.000 0.252 62 D C -0.211 176.207 176.300 0.197 0.000 1.174 62 D CA 0.061 54.129 54.000 0.113 0.000 0.866 62 D CB 1.254 42.112 40.800 0.098 0.000 1.127 62 D HN 0.697 nan 8.370 nan 0.000 0.467 63 Q N 0.785 120.728 119.800 0.239 0.000 2.697 63 Q HA 0.229 4.900 4.340 0.552 0.000 0.196 63 Q C 0.135 176.230 176.000 0.158 0.000 1.121 63 Q CA -0.660 55.229 55.803 0.144 0.000 1.151 63 Q CB 0.244 28.924 28.738 -0.096 0.000 1.250 63 Q HN 0.505 nan 8.270 nan 0.000 0.658 64 F N -0.838 119.268 119.950 0.259 0.000 2.607 64 F HA 0.282 5.140 4.527 0.553 0.000 0.374 64 F C 1.277 177.178 175.800 0.167 0.000 1.104 64 F CA 0.041 58.204 58.000 0.271 0.000 1.296 64 F CB -0.491 38.758 39.000 0.414 0.000 1.085 64 F HN 0.704 nan 8.300 nan 0.000 0.584 65 G N 1.504 110.458 108.800 0.257 0.000 2.175 65 G HA2 -0.312 3.979 3.960 0.552 0.000 0.265 65 G HA3 -0.312 3.979 3.960 0.552 0.000 0.265 65 G C -0.065 174.815 174.900 -0.033 0.000 0.979 65 G CA 0.120 45.283 45.100 0.105 0.000 0.663 65 G HN 0.989 nan 8.290 nan 0.000 0.533 66 C N -0.486 118.787 119.300 -0.044 0.000 2.397 66 C HA 0.848 5.640 4.460 0.552 0.000 0.343 66 C C 2.060 176.918 174.990 -0.220 0.000 1.188 66 C CA 0.257 59.207 59.018 -0.115 0.000 1.992 66 C CB 0.842 28.561 27.740 -0.036 0.000 2.358 66 C HN 1.770 nan 8.230 nan 0.000 0.518 67 G N 2.450 110.912 108.800 -0.564 0.000 2.699 67 G HA2 -0.333 3.958 3.960 0.552 0.000 0.351 67 G HA3 -0.333 3.958 3.960 0.552 0.000 0.351 67 G C 0.747 175.249 174.900 -0.663 0.000 1.191 67 G CA 1.237 45.581 45.100 -1.260 0.000 0.953 67 G HN 0.829 nan 8.290 nan 0.000 0.557 68 R N 0.542 120.852 120.500 -0.317 0.000 2.427 68 R HA 0.453 5.124 4.340 0.552 0.000 0.262 68 R C 0.343 176.745 176.300 0.171 0.000 0.943 68 R CA 0.307 56.343 56.100 -0.106 0.000 1.081 68 R CB 0.645 30.740 30.300 -0.342 0.000 1.166 68 R HN 0.245 nan 8.270 nan 0.000 0.534 69 S N 1.530 117.347 115.700 0.195 0.000 2.578 69 S HA 0.107 4.908 4.470 0.552 0.000 0.283 69 S C -0.160 174.602 174.600 0.269 0.000 1.195 69 S CA -0.900 57.493 58.200 0.322 0.000 1.050 69 S CB 1.362 64.737 63.200 0.291 0.000 1.012 69 S HN 0.281 nan 8.310 nan 0.000 0.511 70 E N 1.187 121.574 120.200 0.312 0.000 2.373 70 E HA 0.119 4.800 4.350 0.552 0.000 0.267 70 E C -0.250 176.513 176.600 0.272 0.000 1.032 70 E CA -0.510 56.049 56.400 0.265 0.000 0.889 70 E CB 0.523 30.382 29.700 0.265 0.000 0.984 70 E HN 0.617 nan 8.360 nan 0.000 0.425 71 E N 4.383 124.731 120.200 0.246 0.000 2.259 71 E HA 0.148 4.829 4.350 0.552 0.000 0.281 71 E C -1.835 174.950 176.600 0.309 0.000 1.037 71 E CA -2.018 54.569 56.400 0.312 0.000 0.854 71 E CB 0.686 30.555 29.700 0.281 0.000 1.051 71 E HN 0.459 nan 8.360 nan 0.000 0.409 72 P HA 0.116 nan 4.420 nan 0.000 0.302 72 P C -0.671 176.639 177.300 0.016 0.000 1.307 72 P CA -0.471 62.731 63.100 0.170 0.000 0.754 72 P CB 0.432 32.186 31.700 0.089 0.000 1.298 73 D N -0.568 119.742 120.400 -0.150 0.000 2.455 73 D HA -0.068 4.903 4.640 0.552 0.000 0.241 73 D C 1.548 177.481 176.300 -0.612 0.000 1.138 73 D CA 0.253 54.093 54.000 -0.267 0.000 0.877 73 D CB 0.536 41.205 40.800 -0.218 0.000 1.187 73 D HN 0.108 nan 8.370 nan 0.000 0.451 74 Q N 1.816 121.202 119.800 -0.690 0.000 2.217 74 Q HA -0.212 4.459 4.340 0.552 0.000 0.209 74 Q C 1.960 177.402 176.000 -0.930 0.000 0.988 74 Q CA 1.729 56.847 55.803 -1.142 0.000 0.878 74 Q CB -0.526 27.924 28.738 -0.481 0.000 0.909 74 Q HN 0.692 nan 8.270 nan 0.000 0.424 75 S N 0.196 115.588 115.700 -0.513 0.000 2.453 75 S HA -0.054 4.747 4.470 0.552 0.000 0.231 75 S C 1.407 175.816 174.600 -0.320 0.000 1.005 75 S CA 0.584 58.597 58.200 -0.312 0.000 0.949 75 S CB -0.058 63.019 63.200 -0.205 0.000 0.774 75 S HN 0.274 nan 8.310 nan 0.000 0.510 76 K N 0.873 120.974 120.400 -0.498 0.000 2.546 76 K HA 0.210 4.861 4.320 0.552 0.000 0.198 76 K C -0.487 175.927 176.600 -0.310 0.000 1.028 76 K CA -0.017 55.880 56.287 -0.649 0.000 1.150 76 K CB -0.317 31.480 32.500 -1.173 0.000 0.876 76 K HN 0.535 nan 8.250 nan 0.000 0.508 77 F N 2.148 122.025 119.950 -0.122 0.000 2.660 77 F HA 0.047 4.906 4.527 0.553 0.000 0.342 77 F C 0.802 176.699 175.800 0.160 0.000 1.195 77 F CA -0.680 57.423 58.000 0.171 0.000 1.300 77 F CB 0.036 39.125 39.000 0.149 0.000 1.616 77 F HN -0.002 nan 8.300 nan 0.000 0.592 78 T N -3.626 111.121 114.554 0.321 0.000 2.887 78 T HA 0.469 5.150 4.350 0.552 0.000 0.292 78 T C 0.765 175.668 174.700 0.338 0.000 1.087 78 T CA -0.707 61.550 62.100 0.262 0.000 1.009 78 T CB 1.933 70.900 68.868 0.166 0.000 1.203 78 T HN 0.192 nan 8.240 nan 0.000 0.518 79 I N 0.285 120.986 120.570 0.219 0.000 2.617 79 I HA -0.004 4.498 4.170 0.552 0.000 0.256 79 I C 1.432 177.663 176.117 0.191 0.000 1.167 79 I CA 0.679 62.081 61.300 0.170 0.000 1.469 79 I CB -0.228 37.686 38.000 -0.144 0.000 1.098 79 I HN 0.624 nan 8.210 nan 0.000 0.436 80 D N 0.228 120.743 120.400 0.193 0.000 2.219 80 D HA -0.203 4.768 4.640 0.552 0.000 0.205 80 D C 1.817 178.220 176.300 0.171 0.000 0.970 80 D CA 1.156 55.259 54.000 0.172 0.000 0.851 80 D CB -0.140 40.752 40.800 0.153 0.000 0.943 80 D HN 0.362 nan 8.370 nan 0.000 0.488 81 Y N 1.080 121.403 120.300 0.038 0.000 2.337 81 Y HA 0.092 4.973 4.550 0.552 0.000 0.293 81 Y C 2.300 178.212 175.900 0.019 0.000 1.123 81 Y CA 1.398 59.463 58.100 -0.058 0.000 1.201 81 Y CB -0.204 38.087 38.460 -0.281 0.000 1.011 81 Y HN -0.052 nan 8.280 nan 0.000 0.545 82 G N -0.565 108.374 108.800 0.231 0.000 2.408 82 G HA2 -0.201 4.090 3.960 0.552 0.000 0.217 82 G HA3 -0.201 4.090 3.960 0.552 0.000 0.217 82 G C 1.619 176.650 174.900 0.218 0.000 1.150 82 G CA 1.262 46.577 45.100 0.358 0.000 0.776 82 G HN 0.330 nan 8.290 nan 0.000 0.542 83 V N 0.898 120.938 119.914 0.210 0.000 2.427 83 V HA -0.110 4.341 4.120 0.552 0.000 0.248 83 V C 2.721 178.960 176.094 0.241 0.000 1.051 83 V CA 1.806 64.285 62.300 0.298 0.000 1.048 83 V CB -0.263 31.709 31.823 0.248 0.000 0.666 83 V HN 0.304 nan 8.190 nan 0.000 0.456 84 E N 0.009 120.256 120.200 0.077 0.000 2.150 84 E HA -0.215 4.466 4.350 0.552 0.000 0.193 84 E C 2.130 178.649 176.600 -0.136 0.000 0.985 84 E CA 1.071 57.457 56.400 -0.024 0.000 0.814 84 E CB -0.078 29.550 29.700 -0.119 0.000 0.752 84 E HN 0.763 nan 8.360 nan 0.000 0.466 85 E N 0.748 120.843 120.200 -0.174 0.000 2.046 85 E HA -0.100 4.581 4.350 0.552 0.000 0.190 85 E C 2.022 178.590 176.600 -0.053 0.000 0.982 85 E CA 0.872 57.192 56.400 -0.133 0.000 0.800 85 E CB 0.030 29.713 29.700 -0.027 0.000 0.756 85 E HN 0.152 nan 8.360 nan 0.000 0.449 86 A N 1.229 124.089 122.820 0.066 0.000 1.858 86 A HA -0.254 4.397 4.320 0.552 0.000 0.216 86 A C 2.085 179.638 177.584 -0.051 0.000 1.190 86 A CA 1.953 54.008 52.037 0.029 0.000 0.617 86 A CB -0.734 18.366 19.000 0.168 0.000 0.827 86 A HN 0.347 nan 8.150 nan 0.000 0.443 87 E N 0.441 120.652 120.200 0.017 0.000 2.085 87 E HA -0.093 4.588 4.350 0.552 0.000 0.194 87 E C 1.940 178.359 176.600 -0.301 0.000 0.994 87 E CA 1.813 58.064 56.400 -0.248 0.000 0.801 87 E CB -0.550 28.670 29.700 -0.800 0.000 0.743 87 E HN 0.459 nan 8.360 nan 0.000 0.453 88 A N 0.366 123.036 122.820 -0.250 0.000 1.933 88 A HA -0.115 4.536 4.320 0.552 0.000 0.218 88 A C 2.207 179.629 177.584 -0.270 0.000 1.175 88 A CA 1.536 53.431 52.037 -0.238 0.000 0.628 88 A CB -0.767 18.114 19.000 -0.199 0.000 0.814 88 A HN 0.393 nan 8.150 nan 0.000 0.444 89 L N -0.167 120.872 121.223 -0.307 0.000 2.005 89 L HA -0.067 4.605 4.340 0.552 0.000 0.207 89 L C 2.462 179.083 176.870 -0.416 0.000 1.072 89 L CA 2.336 56.921 54.840 -0.424 0.000 0.744 89 L CB -0.657 41.058 42.059 -0.572 0.000 0.895 89 L HN 0.461 nan 8.230 nan 0.000 0.433 90 R N -1.150 119.187 120.500 -0.272 0.000 2.105 90 R HA -0.183 4.488 4.340 0.552 0.000 0.239 90 R C 2.387 178.631 176.300 -0.093 0.000 1.135 90 R CA 1.771 57.840 56.100 -0.051 0.000 0.967 90 R CB -0.380 29.905 30.300 -0.024 0.000 0.861 90 R HN 0.529 nan 8.270 nan 0.000 0.442 91 S N 0.223 115.799 115.700 -0.207 0.000 2.336 91 S HA -0.078 4.724 4.470 0.552 0.000 0.216 91 S C 1.469 175.948 174.600 -0.201 0.000 1.032 91 S CA 1.012 59.096 58.200 -0.193 0.000 0.973 91 S CB -0.026 63.035 63.200 -0.230 0.000 0.888 91 S HN 0.160 nan 8.310 nan 0.000 0.455 92 K N 0.645 120.900 120.400 -0.242 0.000 2.668 92 K HA 0.232 4.883 4.320 0.552 0.000 0.204 92 K C 0.659 177.069 176.600 -0.316 0.000 1.016 92 K CA 0.146 56.291 56.287 -0.237 0.000 1.131 92 K CB -0.023 32.343 32.500 -0.223 0.000 0.891 92 K HN 0.353 nan 8.250 nan 0.000 0.499 93 L N -2.377 118.601 121.223 -0.409 0.000 2.463 93 L HA 0.280 4.951 4.340 0.552 0.000 0.208 93 L C 0.336 176.850 176.870 -0.593 0.000 1.082 93 L CA 0.620 55.082 54.840 -0.631 0.000 0.997 93 L CB 0.196 41.617 42.059 -1.063 0.000 1.953 93 L HN 0.023 nan 8.230 nan 0.000 0.499 94 F N 0.275 120.128 119.950 -0.162 0.000 2.721 94 F HA 0.622 5.481 4.527 0.553 0.000 0.301 94 F C 1.709 177.451 175.800 -0.097 0.000 1.096 94 F CA 0.299 58.227 58.000 -0.119 0.000 1.308 94 F CB -0.229 38.697 39.000 -0.124 0.000 1.086 94 F HN 0.234 nan 8.300 nan 0.000 0.587 95 G N 1.277 110.085 108.800 0.013 0.000 2.559 95 G HA2 -0.319 3.972 3.960 0.552 0.000 0.282 95 G HA3 -0.319 3.972 3.960 0.552 0.000 0.282 95 G C 0.651 175.553 174.900 0.004 0.000 1.177 95 G CA 0.314 45.410 45.100 -0.007 0.000 0.960 95 G HN 0.241 nan 8.290 nan 0.000 0.540 96 N N 2.446 121.163 118.700 0.028 0.000 2.282 96 N HA 0.213 5.285 4.740 0.552 0.000 0.240 96 N C 0.122 175.671 175.510 0.064 0.000 1.182 96 N CA 0.314 53.396 53.050 0.054 0.000 0.874 96 N CB 0.729 39.247 38.487 0.052 0.000 1.126 96 N HN 0.721 nan 8.380 nan 0.000 0.516 97 E N 0.942 121.170 120.200 0.046 0.000 2.392 97 E HA 0.126 4.807 4.350 0.552 0.000 0.259 97 E C -0.012 176.578 176.600 -0.017 0.000 1.108 97 E CA -0.055 56.347 56.400 0.004 0.000 0.916 97 E CB 0.882 30.570 29.700 -0.020 0.000 0.989 97 E HN -0.186 nan 8.360 nan 0.000 0.432 98 K N 1.873 122.233 120.400 -0.067 0.000 2.262 98 K HA 0.292 4.943 4.320 0.552 0.000 0.282 98 K C -0.650 175.820 176.600 -0.217 0.000 1.066 98 K CA -0.343 55.876 56.287 -0.113 0.000 0.901 98 K CB 0.978 33.390 32.500 -0.147 0.000 1.089 98 K HN 0.202 nan 8.250 nan 0.000 0.476 99 V N 3.617 123.399 119.914 -0.220 0.000 2.769 99 V HA 0.437 4.888 4.120 0.552 0.000 0.312 99 V C -0.037 175.899 176.094 -0.263 0.000 1.058 99 V CA -0.976 61.164 62.300 -0.267 0.000 0.952 99 V CB 1.052 32.678 31.823 -0.329 0.000 1.019 99 V HN 0.463 nan 8.190 nan 0.000 0.445 100 F N 2.693 122.558 119.950 -0.141 0.000 2.396 100 F HA 0.463 5.325 4.527 0.559 0.000 0.343 100 F C 0.208 175.953 175.800 -0.092 0.000 1.104 100 F CA -0.062 57.892 58.000 -0.077 0.000 1.161 100 F CB 0.927 39.893 39.000 -0.057 0.000 1.146 100 F HN 0.212 nan 8.300 nan 0.000 0.522 101 L N 5.664 126.951 121.223 0.106 0.000 2.307 101 L HA 0.514 5.185 4.340 0.552 0.000 0.284 101 L C -0.822 176.081 176.870 0.055 0.000 1.023 101 L CA -0.703 54.139 54.840 0.002 0.000 0.810 101 L CB 1.288 43.292 42.059 -0.092 0.000 1.231 101 L HN 0.559 nan 8.230 nan 0.000 0.423 102 M N 4.888 124.500 119.600 0.020 0.000 2.142 102 M HA 0.491 5.302 4.480 0.552 0.000 0.299 102 M C -0.954 175.360 176.300 0.022 0.000 0.960 102 M CA -0.368 54.948 55.300 0.027 0.000 0.920 102 M CB 1.173 33.782 32.600 0.015 0.000 1.541 102 M HN 0.620 nan 8.290 nan 0.000 0.429 103 G N 2.135 110.951 108.800 0.026 0.000 2.461 103 G HA2 0.563 4.855 3.960 0.552 0.000 0.323 103 G HA3 0.563 4.855 3.960 0.552 0.000 0.323 103 G C -1.523 173.402 174.900 0.041 0.000 1.229 103 G CA -0.404 44.707 45.100 0.019 0.000 0.941 103 G HN 0.672 nan 8.290 nan 0.000 0.477 104 S N 1.813 117.547 115.700 0.057 0.000 2.478 104 S HA 0.649 5.450 4.470 0.552 0.000 0.312 104 S C 0.705 175.390 174.600 0.142 0.000 1.094 104 S CA 0.592 58.839 58.200 0.078 0.000 1.081 104 S CB 0.986 64.234 63.200 0.080 0.000 1.007 104 S HN 1.664 nan 8.310 nan 0.000 0.475 105 S N 3.600 119.378 115.700 0.130 0.000 4.116 105 S HA -0.347 4.454 4.470 0.552 0.000 0.623 105 S C 0.875 175.612 174.600 0.228 0.000 1.933 105 S CA 1.594 59.960 58.200 0.277 0.000 4.224 105 S CB -1.957 61.508 63.200 0.441 0.000 0.208 105 S HN 1.366 nan 8.310 nan 0.000 0.527 106 Y N 2.192 122.560 120.300 0.114 0.000 2.256 106 Y HA 0.042 4.923 4.550 0.551 0.000 0.288 106 Y C 2.247 178.137 175.900 -0.017 0.000 1.155 106 Y CA 2.434 60.544 58.100 0.017 0.000 1.203 106 Y CB -1.035 37.409 38.460 -0.027 0.000 0.980 106 Y HN 0.490 nan 8.280 nan 0.000 0.530 107 G N -0.310 108.447 108.800 -0.071 0.000 2.432 107 G HA2 -0.211 4.080 3.960 0.552 0.000 0.219 107 G HA3 -0.211 4.080 3.960 0.552 0.000 0.219 107 G C 1.806 176.629 174.900 -0.129 0.000 1.135 107 G CA 0.661 45.650 45.100 -0.184 0.000 0.767 107 G HN 0.604 nan 8.290 nan 0.000 0.550 108 G N 1.169 109.953 108.800 -0.026 0.000 2.421 108 G HA2 0.043 4.334 3.960 0.552 0.000 0.216 108 G HA3 0.043 4.334 3.960 0.552 0.000 0.216 108 G C 2.069 176.985 174.900 0.027 0.000 1.171 108 G CA 1.514 46.628 45.100 0.025 0.000 0.775 108 G HN 0.600 nan 8.290 nan 0.000 0.543 109 A N 0.470 123.292 122.820 0.003 0.000 1.908 109 A HA 0.010 4.661 4.320 0.552 0.000 0.218 109 A C 2.379 179.946 177.584 -0.027 0.000 1.181 109 A CA 1.805 53.890 52.037 0.081 0.000 0.627 109 A CB -0.496 18.495 19.000 -0.015 0.000 0.818 109 A HN 0.492 nan 8.150 nan 0.000 0.445 110 L N -0.215 120.818 121.223 -0.316 0.000 2.046 110 L HA -0.051 4.620 4.340 0.552 0.000 0.208 110 L C 2.654 179.529 176.870 0.009 0.000 1.077 110 L CA 2.256 56.941 54.840 -0.258 0.000 0.747 110 L CB -0.830 40.948 42.059 -0.467 0.000 0.896 110 L HN 0.339 nan 8.230 nan 0.000 0.432 111 A N -0.411 122.411 122.820 0.003 0.000 1.948 111 A HA -0.207 4.445 4.320 0.552 0.000 0.220 111 A C 2.260 179.949 177.584 0.176 0.000 1.177 111 A CA 2.213 54.297 52.037 0.079 0.000 0.636 111 A CB -0.943 18.080 19.000 0.038 0.000 0.815 111 A HN 0.545 nan 8.150 nan 0.000 0.449 112 L N -1.029 120.292 121.223 0.163 0.000 2.005 112 L HA -0.156 4.515 4.340 0.552 0.000 0.207 112 L C 3.112 180.109 176.870 0.212 0.000 1.072 112 L CA 1.057 56.010 54.840 0.188 0.000 0.744 112 L CB -0.651 41.529 42.059 0.202 0.000 0.895 112 L HN 0.411 nan 8.230 nan 0.000 0.433 113 A N -0.800 122.173 122.820 0.256 0.000 1.986 113 A HA -0.297 4.354 4.320 0.552 0.000 0.220 113 A C 2.174 179.867 177.584 0.181 0.000 1.171 113 A CA 1.706 53.891 52.037 0.246 0.000 0.640 113 A CB -0.887 18.288 19.000 0.291 0.000 0.811 113 A HN 0.504 nan 8.150 nan 0.000 0.451 114 Y N 0.324 120.692 120.300 0.113 0.000 2.109 114 Y HA -0.063 4.819 4.550 0.554 0.000 0.285 114 Y C 2.710 178.682 175.900 0.119 0.000 1.131 114 Y CA 1.604 59.790 58.100 0.144 0.000 1.121 114 Y CB -0.566 37.984 38.460 0.150 0.000 0.987 114 Y HN 0.301 nan 8.280 nan 0.000 0.495 115 A N -0.408 122.607 122.820 0.324 0.000 1.948 115 A HA -0.212 4.439 4.320 0.552 0.000 0.220 115 A C 2.227 179.833 177.584 0.037 0.000 1.177 115 A CA 2.104 54.260 52.037 0.197 0.000 0.636 115 A CB -1.442 17.670 19.000 0.185 0.000 0.815 115 A HN 0.391 nan 8.150 nan 0.000 0.449 116 V N -0.414 119.512 119.914 0.020 0.000 2.568 116 V HA -0.243 4.208 4.120 0.552 0.000 0.253 116 V C 2.374 178.391 176.094 -0.127 0.000 1.072 116 V CA 2.482 64.763 62.300 -0.032 0.000 1.084 116 V CB -0.577 31.243 31.823 -0.005 0.000 0.676 116 V HN 0.721 nan 8.190 nan 0.000 0.469 117 K N -1.316 118.932 120.400 -0.252 0.000 2.325 117 K HA 0.074 4.726 4.320 0.552 0.000 0.203 117 K C 0.963 177.226 176.600 -0.562 0.000 1.128 117 K CA 0.226 56.221 56.287 -0.487 0.000 0.931 117 K CB 0.430 32.475 32.500 -0.759 0.000 1.125 117 K HN 0.423 nan 8.250 nan 0.000 0.487 118 Y N 2.308 122.411 120.300 -0.329 0.000 2.751 118 Y HA 0.161 5.042 4.550 0.551 0.000 0.289 118 Y C 1.307 177.166 175.900 -0.067 0.000 1.110 118 Y CA -0.536 57.409 58.100 -0.257 0.000 1.251 118 Y CB 0.277 38.411 38.460 -0.544 0.000 1.178 118 Y HN 0.201 nan 8.280 nan 0.000 0.540 119 Q N -0.006 119.832 119.800 0.064 0.000 2.181 119 Q HA -0.238 4.434 4.340 0.552 0.000 0.205 119 Q C 0.843 176.881 176.000 0.063 0.000 0.980 119 Q CA 2.129 57.998 55.803 0.111 0.000 0.862 119 Q CB -0.600 28.169 28.738 0.052 0.000 0.905 119 Q HN 0.579 nan 8.270 nan 0.000 0.429 120 D N -0.224 120.166 120.400 -0.016 0.000 2.309 120 D HA -0.207 4.764 4.640 0.552 0.000 0.212 120 D C 1.359 177.568 176.300 -0.152 0.000 0.968 120 D CA 1.085 55.018 54.000 -0.112 0.000 0.882 120 D CB -0.196 40.493 40.800 -0.185 0.000 0.918 120 D HN 0.383 nan 8.370 nan 0.000 0.503 121 H N -0.513 118.595 119.070 0.063 0.000 2.563 121 H HA 0.290 5.177 4.556 0.551 0.000 0.264 121 H C 0.388 175.722 175.328 0.010 0.000 0.957 121 H CA 0.062 56.139 56.048 0.048 0.000 1.173 121 H CB 0.531 30.354 29.762 0.102 0.000 1.420 121 H HN 0.232 nan 8.280 nan 0.000 0.551 122 L N 0.701 121.992 121.223 0.114 0.000 2.343 122 L HA 0.237 4.908 4.340 0.552 0.000 0.275 122 L C 1.465 178.215 176.870 -0.201 0.000 1.056 122 L CA -0.215 54.608 54.840 -0.028 0.000 0.804 122 L CB 2.023 44.122 42.059 0.067 0.000 1.203 122 L HN -0.092 nan 8.230 nan 0.000 0.440 123 K N 0.601 120.713 120.400 -0.481 0.000 2.354 123 K HA 0.277 4.929 4.320 0.552 0.000 0.194 123 K C 0.262 176.441 176.600 -0.702 0.000 1.045 123 K CA 0.223 56.095 56.287 -0.691 0.000 1.026 123 K CB 0.723 32.563 32.500 -1.100 0.000 0.866 123 K HN 0.832 nan 8.250 nan 0.000 0.530 124 G N 0.855 109.344 108.800 -0.517 0.000 2.579 124 G HA2 0.422 4.714 3.960 0.552 0.000 0.292 124 G HA3 0.422 4.714 3.960 0.552 0.000 0.292 124 G C -2.563 172.501 174.900 0.272 0.000 1.484 124 G CA -0.751 44.383 45.100 0.058 0.000 0.813 124 G HN 0.038 nan 8.290 nan 0.000 0.515 125 L N 0.688 122.122 121.223 0.351 0.000 2.386 125 L HA 0.865 5.536 4.340 0.552 0.000 0.271 125 L C -1.036 175.938 176.870 0.173 0.000 0.993 125 L CA -0.973 54.007 54.840 0.234 0.000 0.819 125 L CB 1.755 43.902 42.059 0.147 0.000 1.294 125 L HN 0.491 nan 8.230 nan 0.000 0.414 126 I N 5.628 126.250 120.570 0.086 0.000 2.439 126 I HA 0.424 4.925 4.170 0.552 0.000 0.283 126 I C -1.022 175.088 176.117 -0.012 0.000 1.023 126 I CA -0.790 60.480 61.300 -0.050 0.000 1.100 126 I CB 1.912 39.874 38.000 -0.063 0.000 1.238 126 I HN 0.230 nan 8.210 nan 0.000 0.445 127 V N 4.846 124.748 119.914 -0.020 0.000 2.334 127 V HA 0.359 4.810 4.120 0.552 0.000 0.281 127 V C 0.000 176.117 176.094 0.039 0.000 1.016 127 V CA -0.342 61.975 62.300 0.028 0.000 0.832 127 V CB 1.327 33.179 31.823 0.050 0.000 0.999 127 V HN 0.730 nan 8.190 nan 0.000 0.439 128 S N 3.235 118.970 115.700 0.059 0.000 2.474 128 S HA 0.605 5.406 4.470 0.552 0.000 0.321 128 S C 1.027 175.649 174.600 0.037 0.000 1.080 128 S CA 0.100 58.345 58.200 0.076 0.000 1.106 128 S CB 1.323 64.602 63.200 0.133 0.000 0.984 128 S HN 1.428 nan 8.310 nan 0.000 0.464 129 G N 2.747 111.588 108.800 0.068 0.000 2.203 129 G HA2 -0.206 4.085 3.960 0.552 0.000 0.263 129 G HA3 -0.206 4.085 3.960 0.552 0.000 0.263 129 G C 0.469 175.485 174.900 0.193 0.000 1.012 129 G CA 0.111 45.276 45.100 0.109 0.000 0.749 129 G HN 1.025 nan 8.290 nan 0.000 0.512 130 G N -0.885 108.006 108.800 0.151 0.000 2.525 130 G HA2 0.921 5.212 3.960 0.552 0.000 0.287 130 G HA3 0.921 5.212 3.960 0.552 0.000 0.287 130 G C -0.010 175.004 174.900 0.189 0.000 1.350 130 G CA -0.317 44.886 45.100 0.171 0.000 1.039 130 G HN 1.565 nan 8.290 nan 0.000 0.513 131 L N -3.981 117.372 121.223 0.217 0.000 2.622 131 L HA 0.684 5.355 4.340 0.552 0.000 0.258 131 L C 0.361 177.416 176.870 0.308 0.000 0.996 131 L CA -0.549 54.432 54.840 0.236 0.000 0.858 131 L CB 2.014 44.226 42.059 0.255 0.000 1.449 131 L HN 0.534 nan 8.230 nan 0.000 0.411 132 S N -1.240 114.579 115.700 0.199 0.000 2.559 132 S HA 0.268 5.069 4.470 0.552 0.000 0.226 132 S C 0.470 174.975 174.600 -0.160 0.000 1.030 132 S CA 0.260 58.495 58.200 0.059 0.000 0.956 132 S CB 0.337 63.535 63.200 -0.002 0.000 0.900 132 S HN 0.739 nan 8.310 nan 0.000 0.510 133 S N 0.332 116.054 115.700 0.036 0.000 2.677 133 S HA 0.539 5.341 4.470 0.552 0.000 0.283 133 S C 0.557 175.260 174.600 0.171 0.000 1.159 133 S CA -0.583 57.624 58.200 0.012 0.000 1.001 133 S CB 1.543 64.731 63.200 -0.021 0.000 1.032 133 S HN 0.038 nan 8.310 nan 0.000 0.487 134 V N 6.608 126.675 119.914 0.255 0.000 2.323 134 V HA 0.032 4.483 4.120 0.552 0.000 0.244 134 V C -1.056 175.132 176.094 0.157 0.000 1.041 134 V CA 1.287 63.738 62.300 0.252 0.000 1.025 134 V CB -1.308 30.695 31.823 0.300 0.000 0.656 134 V HN 0.628 nan 8.190 nan 0.000 0.451 135 P HA -0.185 nan 4.420 nan 0.000 0.216 135 P C 1.878 179.227 177.300 0.082 0.000 1.150 135 P CA 1.327 64.481 63.100 0.090 0.000 0.843 135 P CB -0.034 31.705 31.700 0.065 0.000 0.787 136 L N -0.878 120.392 121.223 0.078 0.000 2.005 136 L HA -0.115 4.556 4.340 0.552 0.000 0.207 136 L C 2.033 178.956 176.870 0.088 0.000 1.072 136 L CA 2.243 57.126 54.840 0.072 0.000 0.744 136 L CB -1.646 40.450 42.059 0.062 0.000 0.895 136 L HN -0.082 nan 8.230 nan 0.000 0.433 137 T N -0.923 113.698 114.554 0.111 0.000 2.759 137 T HA -0.161 4.520 4.350 0.552 0.000 0.269 137 T C 1.965 176.736 174.700 0.119 0.000 1.042 137 T CA 1.554 63.727 62.100 0.122 0.000 1.140 137 T CB -0.403 68.554 68.868 0.148 0.000 0.864 137 T HN 0.216 nan 8.240 nan 0.000 0.455 138 V N 1.523 121.507 119.914 0.116 0.000 2.295 138 V HA -0.170 4.281 4.120 0.552 0.000 0.246 138 V C 2.522 178.678 176.094 0.103 0.000 1.049 138 V CA 1.665 64.033 62.300 0.113 0.000 1.024 138 V CB -0.530 31.355 31.823 0.104 0.000 0.648 138 V HN 0.444 nan 8.190 nan 0.000 0.447 139 K N -0.247 120.206 120.400 0.088 0.000 2.063 139 K HA -0.226 4.425 4.320 0.552 0.000 0.208 139 K C 2.171 178.817 176.600 0.076 0.000 1.048 139 K CA 1.626 57.958 56.287 0.075 0.000 0.928 139 K CB -0.084 32.454 32.500 0.062 0.000 0.713 139 K HN 0.421 nan 8.250 nan 0.000 0.442 140 E N 0.444 120.691 120.200 0.079 0.000 2.072 140 E HA -0.167 4.514 4.350 0.552 0.000 0.191 140 E C 2.050 178.698 176.600 0.080 0.000 0.985 140 E CA 1.244 57.687 56.400 0.071 0.000 0.801 140 E CB -0.133 29.608 29.700 0.070 0.000 0.750 140 E HN 0.465 nan 8.360 nan 0.000 0.452 141 M N 0.464 120.133 119.600 0.115 0.000 2.175 141 M HA -0.140 4.671 4.480 0.552 0.000 0.264 141 M C 1.855 178.248 176.300 0.156 0.000 1.063 141 M CA 1.102 56.503 55.300 0.169 0.000 1.119 141 M CB -0.484 32.255 32.600 0.233 0.000 1.377 141 M HN 0.117 nan 8.290 nan 0.000 0.415 142 N N 0.072 118.843 118.700 0.120 0.000 2.149 142 N HA -0.212 4.860 4.740 0.552 0.000 0.188 142 N C 1.803 177.367 175.510 0.089 0.000 1.019 142 N CA 1.026 54.136 53.050 0.099 0.000 0.857 142 N CB -0.219 38.319 38.487 0.086 0.000 0.997 142 N HN 0.325 nan 8.380 nan 0.000 0.426 143 R N 1.530 122.077 120.500 0.079 0.000 2.083 143 R HA -0.094 4.577 4.340 0.552 0.000 0.237 143 R C 2.106 178.453 176.300 0.078 0.000 1.137 143 R CA 1.043 57.184 56.100 0.069 0.000 0.951 143 R CB -0.258 30.075 30.300 0.055 0.000 0.851 143 R HN 0.202 nan 8.270 nan 0.000 0.434 144 L N 0.682 121.949 121.223 0.073 0.000 2.079 144 L HA -0.218 4.453 4.340 0.552 0.000 0.210 144 L C 2.389 179.365 176.870 0.175 0.000 1.081 144 L CA 0.829 55.711 54.840 0.069 0.000 0.752 144 L CB -0.486 41.518 42.059 -0.091 0.000 0.896 144 L HN 0.274 nan 8.230 nan 0.000 0.433 145 I N -0.008 120.666 120.570 0.174 0.000 2.226 145 I HA -0.272 4.229 4.170 0.552 0.000 0.245 145 I C 2.103 178.288 176.117 0.113 0.000 1.100 145 I CA 1.604 62.980 61.300 0.127 0.000 1.374 145 I CB -1.146 36.876 38.000 0.037 0.000 1.057 145 I HN 0.345 nan 8.210 nan 0.000 0.413 146 D N 0.651 121.109 120.400 0.098 0.000 2.269 146 D HA -0.133 4.839 4.640 0.552 0.000 0.208 146 D C 1.828 178.187 176.300 0.098 0.000 0.963 146 D CA 0.732 54.783 54.000 0.086 0.000 0.864 146 D CB -0.001 40.841 40.800 0.070 0.000 0.936 146 D HN 0.514 nan 8.370 nan 0.000 0.505 147 E N 0.014 120.283 120.200 0.115 0.000 2.435 147 E HA -0.010 4.671 4.350 0.552 0.000 0.195 147 E C 0.284 176.975 176.600 0.151 0.000 1.029 147 E CA -0.175 56.299 56.400 0.123 0.000 0.865 147 E CB 0.368 30.143 29.700 0.125 0.000 0.833 147 E HN 0.089 nan 8.360 nan 0.000 0.510 148 L N 2.307 123.639 121.223 0.181 0.000 2.417 148 L HA 0.129 4.800 4.340 0.552 0.000 0.268 148 L C -1.979 175.001 176.870 0.183 0.000 1.158 148 L CA -1.890 53.090 54.840 0.233 0.000 0.819 148 L CB 0.067 42.294 42.059 0.281 0.000 1.112 148 L HN -0.111 nan 8.230 nan 0.000 0.458 149 P HA -0.030 nan 4.420 nan 0.000 0.266 149 P C 0.055 177.434 177.300 0.132 0.000 1.195 149 P CA -0.030 63.148 63.100 0.130 0.000 0.768 149 P CB 0.639 32.402 31.700 0.105 0.000 0.838 150 A N 4.085 126.948 122.820 0.072 0.000 1.971 150 A HA -0.262 4.389 4.320 0.552 0.000 0.222 150 A C 2.173 179.757 177.584 0.001 0.000 1.182 150 A CA 1.760 53.821 52.037 0.041 0.000 0.649 150 A CB -1.116 17.894 19.000 0.017 0.000 0.818 150 A HN 0.486 nan 8.150 nan 0.000 0.458 151 K N -1.363 119.000 120.400 -0.061 0.000 2.173 151 K HA -0.194 4.457 4.320 0.552 0.000 0.207 151 K C 1.449 177.801 176.600 -0.414 0.000 1.046 151 K CA 2.074 58.193 56.287 -0.280 0.000 0.929 151 K CB -0.344 31.885 32.500 -0.451 0.000 0.720 151 K HN 0.737 nan 8.250 nan 0.000 0.453 152 Y N -0.843 119.418 120.300 -0.065 0.000 2.607 152 Y HA 0.209 5.092 4.550 0.555 0.000 0.276 152 Y C 2.283 178.190 175.900 0.011 0.000 1.117 152 Y CA 0.073 58.151 58.100 -0.036 0.000 1.273 152 Y CB -0.289 38.127 38.460 -0.073 0.000 1.282 152 Y HN -0.070 nan 8.280 nan 0.000 0.514 153 R N 1.149 121.759 120.500 0.184 0.000 2.096 153 R HA -0.191 4.480 4.340 0.552 0.000 0.240 153 R C 1.101 177.456 176.300 0.091 0.000 1.139 153 R CA 2.374 58.546 56.100 0.119 0.000 0.952 153 R CB -0.272 30.091 30.300 0.106 0.000 0.854 153 R HN 0.305 nan 8.270 nan 0.000 0.436 154 D N 0.222 120.666 120.400 0.074 0.000 2.117 154 D HA -0.122 4.849 4.640 0.552 0.000 0.198 154 D C 1.809 178.171 176.300 0.102 0.000 0.982 154 D CA 1.432 55.467 54.000 0.058 0.000 0.828 154 D CB -0.337 40.480 40.800 0.027 0.000 0.967 154 D HN 0.403 nan 8.370 nan 0.000 0.464 155 A N 1.012 123.926 122.820 0.157 0.000 1.978 155 A HA -0.154 4.497 4.320 0.552 0.000 0.220 155 A C 2.342 180.189 177.584 0.438 0.000 1.170 155 A CA 0.948 53.188 52.037 0.338 0.000 0.636 155 A CB -0.720 18.431 19.000 0.253 0.000 0.810 155 A HN 0.209 nan 8.150 nan 0.000 0.448 156 I N -0.269 120.471 120.570 0.283 0.000 2.500 156 I HA -0.203 4.298 4.170 0.552 0.000 0.252 156 I C 2.307 178.588 176.117 0.274 0.000 1.142 156 I CA 1.652 63.147 61.300 0.325 0.000 1.451 156 I CB -0.124 37.890 38.000 0.023 0.000 1.093 156 I HN 0.498 nan 8.210 nan 0.000 0.430 157 K N 0.744 121.232 120.400 0.148 0.000 2.393 157 K HA 0.064 4.715 4.320 0.552 0.000 0.193 157 K C 1.487 178.097 176.600 0.015 0.000 1.026 157 K CA 0.335 56.669 56.287 0.079 0.000 1.064 157 K CB 0.243 32.773 32.500 0.050 0.000 0.833 157 K HN 0.209 nan 8.250 nan 0.000 0.521 158 K N 0.266 120.662 120.400 -0.006 0.000 2.218 158 K HA 0.089 4.741 4.320 0.552 0.000 0.214 158 K C 1.600 178.037 176.600 -0.271 0.000 1.033 158 K CA 0.543 56.718 56.287 -0.186 0.000 0.949 158 K CB -0.286 32.013 32.500 -0.335 0.000 0.993 158 K HN -0.005 nan 8.250 nan 0.000 0.464 159 Y N 1.048 121.290 120.300 -0.096 0.000 2.352 159 Y HA -0.072 4.810 4.550 0.552 0.000 0.292 159 Y C 2.224 177.758 175.900 -0.610 0.000 1.136 159 Y CA 1.098 59.025 58.100 -0.289 0.000 1.227 159 Y CB -0.361 37.958 38.460 -0.235 0.000 0.991 159 Y HN 0.243 nan 8.280 nan 0.000 0.545 160 G N -1.996 106.614 108.800 -0.317 0.000 2.920 160 G HA2 -0.101 4.190 3.960 0.552 0.000 0.208 160 G HA3 -0.101 4.190 3.960 0.552 0.000 0.208 160 G C 1.576 176.342 174.900 -0.224 0.000 1.159 160 G CA 0.837 45.696 45.100 -0.402 0.000 0.784 160 G HN 0.358 nan 8.290 nan 0.000 0.535 161 S N 0.091 115.684 115.700 -0.179 0.000 2.505 161 S HA 0.056 4.857 4.470 0.552 0.000 0.216 161 S C 2.057 176.577 174.600 -0.133 0.000 1.018 161 S CA 0.863 58.998 58.200 -0.109 0.000 0.911 161 S CB 0.058 63.214 63.200 -0.073 0.000 0.818 161 S HN 0.365 nan 8.310 nan 0.000 0.497 162 S N -0.358 115.221 115.700 -0.201 0.000 2.578 162 S HA 0.468 5.269 4.470 0.552 0.000 0.231 162 S C 1.220 175.716 174.600 -0.173 0.000 0.994 162 S CA 0.409 58.514 58.200 -0.158 0.000 0.956 162 S CB 0.208 63.315 63.200 -0.155 0.000 0.870 162 S HN 1.010 nan 8.310 nan 0.000 0.494 163 G N 1.248 109.864 108.800 -0.306 0.000 2.176 163 G HA2 -0.245 4.047 3.960 0.552 0.000 0.252 163 G HA3 -0.245 4.047 3.960 0.552 0.000 0.252 163 G C 0.094 174.807 174.900 -0.311 0.000 1.024 163 G CA 0.192 45.120 45.100 -0.287 0.000 0.755 163 G HN 0.636 nan 8.290 nan 0.000 0.507 164 S N 0.197 115.622 115.700 -0.457 0.000 3.208 164 S HA 0.452 5.253 4.470 0.552 0.000 0.195 164 S C 1.083 175.450 174.600 -0.388 0.000 1.394 164 S CA -0.487 57.575 58.200 -0.230 0.000 1.127 164 S CB -0.084 63.123 63.200 0.011 0.000 1.282 164 S HN 0.416 nan 8.310 nan 0.000 0.513 165 Y N 1.512 121.682 120.300 -0.216 0.000 2.457 165 Y HA -0.042 4.839 4.550 0.552 0.000 0.292 165 Y C 2.452 178.373 175.900 0.035 0.000 1.125 165 Y CA 0.477 58.463 58.100 -0.190 0.000 1.254 165 Y CB -0.050 38.383 38.460 -0.045 0.000 1.012 165 Y HN 0.439 nan 8.280 nan 0.000 0.555 166 E N 1.176 121.461 120.200 0.140 0.000 2.516 166 E HA -0.122 4.559 4.350 0.552 0.000 0.199 166 E C -0.336 176.283 176.600 0.032 0.000 1.069 166 E CA 0.172 56.626 56.400 0.090 0.000 0.876 166 E CB -0.889 28.848 29.700 0.062 0.000 0.843 166 E HN 0.375 nan 8.360 nan 0.000 0.530 167 N N 2.955 121.646 118.700 -0.015 0.000 2.497 167 N HA 0.010 5.081 4.740 0.552 0.000 0.268 167 N C -1.413 174.032 175.510 -0.108 0.000 1.171 167 N CA -1.362 51.600 53.050 -0.147 0.000 0.948 167 N CB 1.148 39.365 38.487 -0.449 0.000 1.069 167 N HN -0.198 nan 8.380 nan 0.000 0.460 168 P HA -0.167 nan 4.420 nan 0.000 0.216 168 P C 0.278 177.516 177.300 -0.104 0.000 1.153 168 P CA 1.484 64.534 63.100 -0.085 0.000 0.848 168 P CB 0.286 31.940 31.700 -0.078 0.000 0.787 169 E N -1.016 119.061 120.200 -0.205 0.000 2.077 169 E HA -0.209 4.472 4.350 0.552 0.000 0.193 169 E C 2.274 178.817 176.600 -0.095 0.000 0.989 169 E CA 0.996 57.285 56.400 -0.186 0.000 0.800 169 E CB -0.698 28.844 29.700 -0.263 0.000 0.746 169 E HN 0.268 nan 8.360 nan 0.000 0.452 170 Y N 1.787 121.920 120.300 -0.278 0.000 2.145 170 Y HA -0.266 4.616 4.550 0.553 0.000 0.286 170 Y C 2.459 178.383 175.900 0.041 0.000 1.145 170 Y CA 1.910 59.972 58.100 -0.062 0.000 1.148 170 Y CB -0.136 38.281 38.460 -0.073 0.000 0.981 170 Y HN -0.057 nan 8.280 nan 0.000 0.507 171 Q N 0.841 120.675 119.800 0.057 0.000 2.291 171 Q HA -0.204 4.467 4.340 0.552 0.000 0.206 171 Q C 2.063 178.038 176.000 -0.043 0.000 0.976 171 Q CA 1.917 57.713 55.803 -0.012 0.000 0.875 171 Q CB -0.292 28.469 28.738 0.039 0.000 0.927 171 Q HN 0.712 nan 8.270 nan 0.000 0.450 172 E N -1.507 118.693 120.200 0.001 0.000 2.112 172 E HA -0.080 4.601 4.350 0.552 0.000 0.190 172 E C 1.563 178.287 176.600 0.207 0.000 0.979 172 E CA 0.754 57.203 56.400 0.083 0.000 0.814 172 E CB -0.069 29.672 29.700 0.069 0.000 0.762 172 E HN 0.440 nan 8.360 nan 0.000 0.460 173 A N 0.318 123.250 122.820 0.186 0.000 1.929 173 A HA -0.063 4.589 4.320 0.552 0.000 0.216 173 A C 2.293 179.933 177.584 0.092 0.000 1.176 173 A CA 0.886 53.090 52.037 0.279 0.000 0.628 173 A CB -0.346 18.758 19.000 0.172 0.000 0.816 173 A HN 0.188 nan 8.150 nan 0.000 0.444 174 V N 1.064 120.936 119.914 -0.070 0.000 2.343 174 V HA -0.310 4.141 4.120 0.552 0.000 0.247 174 V C 2.130 178.076 176.094 -0.248 0.000 1.051 174 V CA 2.237 64.481 62.300 -0.095 0.000 1.036 174 V CB -1.237 30.381 31.823 -0.342 0.000 0.654 174 V HN 0.630 nan 8.190 nan 0.000 0.451 175 N N -0.754 117.868 118.700 -0.130 0.000 2.084 175 N HA -0.228 4.843 4.740 0.552 0.000 0.190 175 N C 2.001 177.646 175.510 0.224 0.000 1.030 175 N CA 1.575 54.626 53.050 0.002 0.000 0.849 175 N CB -0.300 38.226 38.487 0.065 0.000 1.012 175 N HN 0.549 nan 8.380 nan 0.000 0.423 176 Y N 1.117 121.423 120.300 0.010 0.000 2.207 176 Y HA -0.251 4.633 4.550 0.556 0.000 0.287 176 Y C 2.099 177.998 175.900 -0.002 0.000 1.156 176 Y CA 1.317 59.349 58.100 -0.114 0.000 1.182 176 Y CB -0.523 37.591 38.460 -0.576 0.000 0.979 176 Y HN 0.040 nan 8.280 nan 0.000 0.521 177 F N -0.736 119.195 119.950 -0.032 0.000 2.102 177 F HA -0.264 4.597 4.527 0.555 0.000 0.298 177 F C 1.883 177.810 175.800 0.212 0.000 1.105 177 F CA 1.664 59.688 58.000 0.041 0.000 1.239 177 F CB -0.795 38.319 39.000 0.191 0.000 0.991 177 F HN 0.039 nan 8.300 nan 0.000 0.474 178 Y N -0.164 120.347 120.300 0.352 0.000 2.224 178 Y HA -0.194 4.688 4.550 0.554 0.000 0.289 178 Y C 2.695 178.651 175.900 0.092 0.000 1.146 178 Y CA 1.316 59.568 58.100 0.254 0.000 1.182 178 Y CB -1.521 37.109 38.460 0.285 0.000 0.983 178 Y HN 0.243 nan 8.280 nan 0.000 0.524 179 H N -0.917 118.320 119.070 0.278 0.000 2.556 179 H HA -0.021 4.865 4.556 0.551 0.000 0.268 179 H C 1.556 176.783 175.328 -0.168 0.000 0.996 179 H CA 0.970 57.114 56.048 0.160 0.000 1.157 179 H CB 0.458 30.267 29.762 0.077 0.000 1.355 179 H HN 0.364 nan 8.280 nan 0.000 0.597 180 Q N -0.828 118.787 119.800 -0.307 0.000 2.532 180 Q HA 0.020 4.691 4.340 0.552 0.000 0.247 180 Q C 1.215 176.807 176.000 -0.681 0.000 0.872 180 Q CA 0.598 55.990 55.803 -0.685 0.000 0.963 180 Q CB 0.761 28.799 28.738 -1.167 0.000 1.159 180 Q HN 0.359 nan 8.270 nan 0.000 0.598 181 H N -1.108 117.773 119.070 -0.315 0.000 3.046 181 H HA 0.218 5.103 4.556 0.549 0.000 0.262 181 H C 0.990 176.268 175.328 -0.085 0.000 1.044 181 H CA 0.265 56.162 56.048 -0.251 0.000 1.209 181 H CB 1.069 30.479 29.762 -0.586 0.000 1.507 181 H HN 0.191 nan 8.280 nan 0.000 0.507 182 L N -0.111 121.131 121.223 0.032 0.000 2.269 182 L HA 0.365 5.036 4.340 0.552 0.000 0.200 182 L C 0.110 176.905 176.870 -0.124 0.000 1.069 182 L CA 1.148 55.974 54.840 -0.022 0.000 0.804 182 L CB 0.856 42.822 42.059 -0.156 0.000 0.987 182 L HN 0.036 nan 8.230 nan 0.000 0.468 183 L N 0.451 121.538 121.223 -0.227 0.000 2.614 183 L HA 0.383 5.054 4.340 0.552 0.000 0.264 183 L C -0.978 175.774 176.870 -0.197 0.000 0.940 183 L CA -0.517 54.092 54.840 -0.385 0.000 0.903 183 L CB 1.505 42.955 42.059 -1.015 0.000 1.306 183 L HN 0.037 nan 8.230 nan 0.000 0.410 184 R N 3.265 123.706 120.500 -0.099 0.000 2.593 184 R HA 0.463 5.135 4.340 0.552 0.000 0.282 184 R C -0.529 175.799 176.300 0.046 0.000 1.300 184 R CA -0.034 56.063 56.100 -0.004 0.000 1.221 184 R CB 0.953 31.244 30.300 -0.016 0.000 1.157 184 R HN 0.472 nan 8.270 nan 0.000 0.555 185 S N 0.990 116.811 115.700 0.201 0.000 2.611 185 S HA 0.141 4.942 4.470 0.552 0.000 0.270 185 S C -0.581 174.310 174.600 0.485 0.000 1.131 185 S CA -0.740 57.606 58.200 0.244 0.000 0.826 185 S CB 1.071 64.337 63.200 0.111 0.000 1.095 185 S HN 0.572 nan 8.310 nan 0.000 0.461 186 E N 0.818 121.194 120.200 0.294 0.000 2.447 186 E HA 0.293 4.974 4.350 0.552 0.000 0.204 186 E C -0.242 176.475 176.600 0.195 0.000 0.977 186 E CA -0.038 56.478 56.400 0.193 0.000 0.950 186 E CB 0.210 29.942 29.700 0.053 0.000 0.975 186 E HN 0.375 nan 8.360 nan 0.000 0.496 187 D N 0.518 121.057 120.400 0.233 0.000 2.863 187 D HA 0.089 5.060 4.640 0.552 0.000 0.323 187 D C -1.077 175.356 176.300 0.222 0.000 1.286 187 D CA -0.844 53.256 54.000 0.165 0.000 0.921 187 D CB -0.277 40.577 40.800 0.089 0.000 1.024 187 D HN -0.048 nan 8.370 nan 0.000 0.505 188 W N 2.966 124.227 121.300 -0.064 0.000 2.343 188 W HA 0.116 5.115 4.660 0.565 0.000 0.337 188 W C -1.558 174.817 176.519 -0.240 0.000 1.320 188 W CA -1.574 55.676 57.345 -0.158 0.000 1.290 188 W CB -0.486 28.886 29.460 -0.146 0.000 1.206 188 W HN 0.248 nan 8.180 nan 0.000 0.565 189 P HA 0.066 nan 4.420 nan 0.000 0.272 189 P C -2.107 174.989 177.300 -0.340 0.000 1.223 189 P CA -0.998 61.843 63.100 -0.432 0.000 0.784 189 P CB 1.096 32.141 31.700 -1.090 0.000 0.923 190 P HA -0.169 nan 4.420 nan 0.000 0.216 190 P C 1.319 178.513 177.300 -0.176 0.000 1.150 190 P CA 1.540 64.549 63.100 -0.153 0.000 0.837 190 P CB 0.049 31.690 31.700 -0.098 0.000 0.786 191 E N -0.688 119.371 120.200 -0.235 0.000 2.097 191 E HA -0.147 4.534 4.350 0.552 0.000 0.196 191 E C 2.010 178.536 176.600 -0.123 0.000 1.000 191 E CA 1.066 57.377 56.400 -0.147 0.000 0.804 191 E CB -1.408 28.282 29.700 -0.018 0.000 0.740 191 E HN 0.043 nan 8.360 nan 0.000 0.454 192 V N 0.640 120.387 119.914 -0.278 0.000 2.270 192 V HA -0.236 4.215 4.120 0.552 0.000 0.245 192 V C 2.258 178.291 176.094 -0.101 0.000 1.043 192 V CA 1.594 63.781 62.300 -0.188 0.000 1.014 192 V CB -0.545 31.046 31.823 -0.388 0.000 0.645 192 V HN 0.253 nan 8.190 nan 0.000 0.447 193 L N -0.126 121.053 121.223 -0.074 0.000 2.129 193 L HA -0.269 4.402 4.340 0.552 0.000 0.212 193 L C 2.550 179.367 176.870 -0.088 0.000 1.087 193 L CA 1.996 56.812 54.840 -0.040 0.000 0.757 193 L CB -0.653 41.379 42.059 -0.044 0.000 0.896 193 L HN 0.347 nan 8.230 nan 0.000 0.434 194 K N -0.222 120.119 120.400 -0.098 0.000 2.062 194 K HA -0.103 4.549 4.320 0.552 0.000 0.205 194 K C 2.252 178.823 176.600 -0.049 0.000 1.051 194 K CA 1.340 57.549 56.287 -0.131 0.000 0.941 194 K CB 0.112 32.554 32.500 -0.097 0.000 0.719 194 K HN 0.121 nan 8.250 nan 0.000 0.440 195 S N 1.219 116.937 115.700 0.029 0.000 2.383 195 S HA -0.060 4.741 4.470 0.552 0.000 0.227 195 S C 1.803 176.378 174.600 -0.042 0.000 1.026 195 S CA 0.901 59.147 58.200 0.076 0.000 0.981 195 S CB -0.144 63.090 63.200 0.056 0.000 0.818 195 S HN 0.240 nan 8.310 nan 0.000 0.472 196 L N 0.972 122.128 121.223 -0.112 0.000 2.056 196 L HA -0.098 4.573 4.340 0.552 0.000 0.207 196 L C 2.705 179.493 176.870 -0.137 0.000 1.078 196 L CA 1.268 56.014 54.840 -0.157 0.000 0.749 196 L CB -0.471 41.533 42.059 -0.092 0.000 0.901 196 L HN 0.247 nan 8.230 nan 0.000 0.433 197 E N -0.122 120.001 120.200 -0.127 0.000 2.085 197 E HA -0.253 4.428 4.350 0.552 0.000 0.194 197 E C 2.029 178.549 176.600 -0.134 0.000 0.994 197 E CA 1.640 57.944 56.400 -0.161 0.000 0.801 197 E CB -0.263 29.294 29.700 -0.238 0.000 0.743 197 E HN 0.356 nan 8.360 nan 0.000 0.453 198 Y N -0.140 120.094 120.300 -0.109 0.000 2.333 198 Y HA -0.031 4.849 4.550 0.551 0.000 0.290 198 Y C 2.171 178.002 175.900 -0.116 0.000 1.144 198 Y CA 1.015 59.057 58.100 -0.097 0.000 1.228 198 Y CB -0.646 37.760 38.460 -0.091 0.000 0.985 198 Y HN 0.185 nan 8.280 nan 0.000 0.542 199 A N -0.511 122.292 122.820 -0.028 0.000 1.968 199 A HA -0.160 4.491 4.320 0.552 0.000 0.217 199 A C 2.129 179.648 177.584 -0.109 0.000 1.169 199 A CA 1.532 53.469 52.037 -0.167 0.000 0.638 199 A CB -0.437 18.250 19.000 -0.521 0.000 0.812 199 A HN 0.479 nan 8.150 nan 0.000 0.446 200 E N -0.879 119.265 120.200 -0.093 0.000 2.385 200 E HA -0.072 4.609 4.350 0.552 0.000 0.194 200 E C 1.641 178.233 176.600 -0.013 0.000 1.013 200 E CA 0.118 56.489 56.400 -0.047 0.000 0.866 200 E CB 0.099 29.762 29.700 -0.062 0.000 0.832 200 E HN 0.340 nan 8.360 nan 0.000 0.500 201 R N 0.238 120.739 120.500 0.001 0.000 2.206 201 R HA 0.162 4.833 4.340 0.552 0.000 0.198 201 R C 1.026 177.355 176.300 0.048 0.000 0.986 201 R CA 0.163 56.276 56.100 0.021 0.000 1.029 201 R CB -0.027 30.283 30.300 0.016 0.000 0.966 201 R HN 0.008 nan 8.270 nan 0.000 0.487 202 R N 0.823 121.356 120.500 0.056 0.000 2.523 202 R HA 0.266 4.937 4.340 0.552 0.000 0.223 202 R C 0.953 177.268 176.300 0.025 0.000 1.280 202 R CA -0.469 55.658 56.100 0.044 0.000 1.047 202 R CB 0.026 30.340 30.300 0.023 0.000 1.650 202 R HN 0.026 nan 8.270 nan 0.000 0.545 203 N N -0.706 117.991 118.700 -0.004 0.000 2.193 203 N HA 0.036 5.107 4.740 0.552 0.000 0.210 203 N C 1.582 177.015 175.510 -0.127 0.000 1.215 203 N CA 0.181 53.226 53.050 -0.008 0.000 0.901 203 N CB 0.426 38.960 38.487 0.079 0.000 1.060 203 N HN 0.036 nan 8.380 nan 0.000 0.508 204 V N 1.211 120.963 119.914 -0.270 0.000 2.233 204 V HA -0.277 4.175 4.120 0.552 0.000 0.247 204 V C 2.089 178.028 176.094 -0.258 0.000 1.050 204 V CA 1.649 63.674 62.300 -0.458 0.000 1.010 204 V CB -0.799 30.724 31.823 -0.500 0.000 0.637 204 V HN 0.225 nan 8.190 nan 0.000 0.444 205 Y N 0.978 121.125 120.300 -0.256 0.000 2.241 205 Y HA -0.287 4.593 4.550 0.551 0.000 0.286 205 Y C 2.778 178.579 175.900 -0.164 0.000 1.166 205 Y CA 2.323 60.298 58.100 -0.208 0.000 1.203 205 Y CB -0.246 38.121 38.460 -0.154 0.000 0.977 205 Y HN 0.110 nan 8.280 nan 0.000 0.529 206 R N 0.058 120.518 120.500 -0.067 0.000 2.057 206 R HA -0.104 4.567 4.340 0.552 0.000 0.229 206 R C 2.076 178.302 176.300 -0.124 0.000 1.136 206 R CA 2.127 58.168 56.100 -0.098 0.000 0.952 206 R CB -0.426 29.861 30.300 -0.021 0.000 0.848 206 R HN 0.440 nan 8.270 nan 0.000 0.430 207 I N -0.028 120.495 120.570 -0.079 0.000 2.761 207 I HA -0.149 4.352 4.170 0.552 0.000 0.261 207 I C 2.070 178.165 176.117 -0.037 0.000 1.198 207 I CA 0.878 62.175 61.300 -0.005 0.000 1.482 207 I CB 0.062 38.157 38.000 0.159 0.000 1.100 207 I HN 0.287 nan 8.210 nan 0.000 0.445 208 M N -0.808 118.703 119.600 -0.148 0.000 2.800 208 M HA 0.014 4.825 4.480 0.552 0.000 0.257 208 M C 1.969 178.129 176.300 -0.234 0.000 1.309 208 M CA 0.627 55.831 55.300 -0.160 0.000 1.202 208 M CB -0.140 32.322 32.600 -0.230 0.000 1.273 208 M HN 0.180 nan 8.290 nan 0.000 0.528 209 N N 0.381 118.843 118.700 -0.396 0.000 2.272 209 N HA 0.132 5.203 4.740 0.552 0.000 0.195 209 N C 0.626 175.877 175.510 -0.433 0.000 1.048 209 N CA 1.816 54.564 53.050 -0.502 0.000 0.912 209 N CB 0.729 38.632 38.487 -0.973 0.000 1.096 209 N HN 0.334 nan 8.380 nan 0.000 0.471 210 G N -0.720 107.735 108.800 -0.574 0.000 2.350 210 G HA2 0.028 4.320 3.960 0.552 0.000 0.282 210 G HA3 0.028 4.320 3.960 0.552 0.000 0.282 210 G C -2.362 172.319 174.900 -0.365 0.000 1.314 210 G CA -0.177 44.706 45.100 -0.362 0.000 0.915 210 G HN 0.144 nan 8.290 nan 0.000 0.499 211 P HA 0.012 nan 4.420 nan 0.000 0.216 211 P C 0.574 177.818 177.300 -0.093 0.000 1.153 211 P CA 2.155 65.061 63.100 -0.324 0.000 0.858 211 P CB -0.028 31.231 31.700 -0.736 0.000 0.789 212 N N -4.205 114.415 118.700 -0.133 0.000 3.344 212 N HA 0.132 5.203 4.740 0.552 0.000 0.296 212 N C 0.447 175.882 175.510 -0.125 0.000 1.571 212 N CA -0.702 52.313 53.050 -0.058 0.000 0.844 212 N CB -0.043 38.231 38.487 -0.355 0.000 1.718 212 N HN -0.363 nan 8.380 nan 0.000 0.589 213 E N -0.358 119.816 120.200 -0.043 0.000 2.110 213 E HA -0.088 4.593 4.350 0.552 0.000 0.193 213 E C 0.761 177.319 176.600 -0.070 0.000 0.988 213 E CA 1.462 57.855 56.400 -0.011 0.000 0.804 213 E CB -0.372 29.379 29.700 0.085 0.000 0.745 213 E HN 0.714 nan 8.360 nan 0.000 0.458 214 F N -0.671 119.227 119.950 -0.086 0.000 2.641 214 F HA 0.366 5.223 4.527 0.550 0.000 0.302 214 F C 0.344 176.127 175.800 -0.029 0.000 1.098 214 F CA -0.302 57.604 58.000 -0.157 0.000 1.318 214 F CB 0.033 38.716 39.000 -0.529 0.000 1.035 214 F HN -0.339 nan 8.300 nan 0.000 0.551 215 T N 2.999 117.510 114.554 -0.073 0.000 3.410 215 T HA 0.312 4.994 4.350 0.552 0.000 0.328 215 T C -0.346 174.343 174.700 -0.017 0.000 1.567 215 T CA -0.269 61.870 62.100 0.065 0.000 1.626 215 T CB 0.150 69.103 68.868 0.143 0.000 0.939 215 T HN 0.342 nan 8.240 nan 0.000 0.656 216 I N 3.008 123.577 120.570 -0.002 0.000 2.379 216 I HA 0.279 4.781 4.170 0.552 0.000 0.290 216 I C 0.784 176.895 176.117 -0.011 0.000 1.063 216 I CA 0.238 61.511 61.300 -0.045 0.000 1.351 216 I CB 0.669 38.657 38.000 -0.019 0.000 1.410 216 I HN 0.467 nan 8.210 nan 0.000 0.505 217 T N 2.115 116.643 114.554 -0.043 0.000 3.209 217 T HA 0.341 5.022 4.350 0.552 0.000 0.295 217 T C 0.802 175.485 174.700 -0.028 0.000 0.977 217 T CA 0.009 62.102 62.100 -0.012 0.000 0.922 217 T CB 0.149 69.018 68.868 0.002 0.000 1.152 217 T HN 0.595 nan 8.240 nan 0.000 0.527 218 G N 2.162 110.924 108.800 -0.063 0.000 2.529 218 G HA2 0.324 4.615 3.960 0.552 0.000 0.234 218 G HA3 0.324 4.615 3.960 0.552 0.000 0.234 218 G C 1.008 175.906 174.900 -0.003 0.000 1.527 218 G CA 0.551 45.614 45.100 -0.061 0.000 1.062 218 G HN 0.459 nan 8.290 nan 0.000 0.558 219 T N -1.568 112.993 114.554 0.012 0.000 3.145 219 T HA 0.235 4.916 4.350 0.552 0.000 0.255 219 T C 1.486 176.237 174.700 0.085 0.000 1.039 219 T CA 0.536 62.671 62.100 0.058 0.000 0.928 219 T CB -0.290 68.629 68.868 0.086 0.000 1.029 219 T HN 0.544 nan 8.240 nan 0.000 0.554 220 I N -1.698 118.915 120.570 0.071 0.000 4.154 220 I HA 0.359 4.861 4.170 0.552 0.000 0.334 220 I C 1.813 178.041 176.117 0.185 0.000 1.371 220 I CA -0.790 60.593 61.300 0.139 0.000 1.110 220 I CB -0.032 38.010 38.000 0.070 0.000 1.085 220 I HN 0.015 nan 8.210 nan 0.000 0.398 221 K N 0.598 121.070 120.400 0.120 0.000 2.362 221 K HA -0.134 4.517 4.320 0.552 0.000 0.202 221 K C 0.235 176.918 176.600 0.138 0.000 1.045 221 K CA 1.781 58.136 56.287 0.114 0.000 0.936 221 K CB -0.292 32.254 32.500 0.075 0.000 0.747 221 K HN 0.306 nan 8.250 nan 0.000 0.467 222 D N -0.835 119.664 120.400 0.164 0.000 2.469 222 D HA 0.040 5.011 4.640 0.552 0.000 0.213 222 D C -0.508 175.904 176.300 0.186 0.000 1.135 222 D CA -0.312 53.774 54.000 0.144 0.000 0.834 222 D CB -0.056 40.808 40.800 0.108 0.000 1.009 222 D HN 0.241 nan 8.370 nan 0.000 0.507 223 W N 2.499 123.839 121.300 0.067 0.000 2.257 223 W HA 0.259 5.248 4.660 0.549 0.000 0.337 223 W C -0.301 176.259 176.519 0.068 0.000 1.321 223 W CA 0.637 58.027 57.345 0.076 0.000 1.267 223 W CB 0.464 29.985 29.460 0.102 0.000 1.187 223 W HN -0.235 nan 8.180 nan 0.000 0.565 224 D N 6.045 126.028 120.400 -0.694 0.000 2.521 224 D HA 0.058 5.029 4.640 0.552 0.000 0.195 224 D C -0.433 175.445 176.300 -0.704 0.000 1.286 224 D CA -0.430 53.184 54.000 -0.642 0.000 0.854 224 D CB 0.105 40.761 40.800 -0.240 0.000 1.723 224 D HN 0.501 nan 8.370 nan 0.000 0.550 225 I N 0.775 120.865 120.570 -0.800 0.000 3.707 225 I HA 0.266 4.767 4.170 0.552 0.000 0.330 225 I C 0.869 176.833 176.117 -0.255 0.000 1.572 225 I CA -0.488 60.530 61.300 -0.470 0.000 1.104 225 I CB 0.620 38.359 38.000 -0.435 0.000 1.240 225 I HN 0.045 nan 8.210 nan 0.000 0.475 226 T N 1.749 116.174 114.554 -0.215 0.000 2.699 226 T HA -0.196 4.486 4.350 0.552 0.000 0.268 226 T C 1.312 175.964 174.700 -0.079 0.000 1.036 226 T CA 2.353 64.385 62.100 -0.112 0.000 1.147 226 T CB -0.437 68.381 68.868 -0.083 0.000 0.862 226 T HN 0.702 nan 8.240 nan 0.000 0.446 227 D N 0.720 121.069 120.400 -0.086 0.000 2.395 227 D HA 0.002 4.973 4.640 0.552 0.000 0.250 227 D C 1.176 177.441 176.300 -0.057 0.000 1.203 227 D CA 0.270 54.233 54.000 -0.061 0.000 0.872 227 D CB 0.111 40.876 40.800 -0.058 0.000 0.941 227 D HN 0.327 nan 8.370 nan 0.000 0.504 228 K N -0.048 120.316 120.400 -0.060 0.000 2.556 228 K HA 0.126 4.778 4.320 0.552 0.000 0.201 228 K C 2.160 178.745 176.600 -0.025 0.000 1.423 228 K CA 0.137 56.397 56.287 -0.045 0.000 1.010 228 K CB 0.248 32.715 32.500 -0.055 0.000 1.409 228 K HN 0.153 nan 8.250 nan 0.000 0.538 229 I N 1.038 121.595 120.570 -0.020 0.000 2.850 229 I HA -0.146 4.355 4.170 0.552 0.000 0.266 229 I C 1.927 178.051 176.117 0.011 0.000 1.257 229 I CA 1.251 62.556 61.300 0.008 0.000 1.465 229 I CB -0.611 37.401 38.000 0.021 0.000 1.091 229 I HN -0.067 nan 8.210 nan 0.000 0.467 230 S N 1.849 117.548 115.700 -0.002 0.000 2.447 230 S HA 0.072 4.873 4.470 0.552 0.000 0.233 230 S C 2.028 176.629 174.600 0.000 0.000 1.006 230 S CA 0.572 58.772 58.200 -0.000 0.000 0.957 230 S CB -0.398 62.796 63.200 -0.010 0.000 0.773 230 S HN 0.583 nan 8.310 nan 0.000 0.507 231 A N 0.903 123.721 122.820 -0.004 0.000 2.235 231 A HA 0.398 5.049 4.320 0.552 0.000 0.208 231 A C 0.793 178.377 177.584 -0.000 0.000 1.172 231 A CA -0.108 51.925 52.037 -0.007 0.000 0.786 231 A CB -0.593 18.396 19.000 -0.017 0.000 0.804 231 A HN 0.602 nan 8.150 nan 0.000 0.479 232 I N -0.100 120.478 120.570 0.013 0.000 2.396 232 I HA 0.149 4.650 4.170 0.552 0.000 0.289 232 I C 0.731 176.861 176.117 0.021 0.000 1.056 232 I CA -0.166 61.149 61.300 0.024 0.000 1.365 232 I CB 1.338 39.365 38.000 0.045 0.000 1.407 232 I HN -0.038 nan 8.210 nan 0.000 0.509 233 K N 5.704 126.112 120.400 0.012 0.000 2.374 233 K HA 0.326 4.977 4.320 0.552 0.000 0.202 233 K C 0.174 176.774 176.600 -0.000 0.000 1.040 233 K CA -0.087 56.204 56.287 0.007 0.000 1.085 233 K CB 0.130 32.628 32.500 -0.003 0.000 0.873 233 K HN 0.579 nan 8.250 nan 0.000 0.539 234 I N -1.480 119.091 120.570 0.001 0.000 2.886 234 I HA 0.394 4.896 4.170 0.552 0.000 0.299 234 I C -2.150 173.955 176.117 -0.020 0.000 1.044 234 I CA -2.625 58.661 61.300 -0.024 0.000 1.310 234 I CB 0.328 38.316 38.000 -0.020 0.000 1.441 234 I HN -0.224 nan 8.210 nan 0.000 0.578 235 P HA 0.101 nan 4.420 nan 0.000 0.263 235 P C -1.052 176.379 177.300 0.219 0.000 1.195 235 P CA 0.358 63.365 63.100 -0.155 0.000 0.762 235 P CB 0.464 31.603 31.700 -0.934 0.000 0.799 236 T N 4.203 118.900 114.554 0.238 0.000 2.841 236 T HA 0.427 5.109 4.350 0.552 0.000 0.285 236 T C -0.782 173.851 174.700 -0.111 0.000 0.991 236 T CA -0.405 61.779 62.100 0.139 0.000 0.966 236 T CB 0.715 69.627 68.868 0.075 0.000 0.962 236 T HN 0.110 nan 8.240 nan 0.000 0.438 237 L N 5.343 126.221 121.223 -0.574 0.000 2.277 237 L HA 0.622 5.293 4.340 0.552 0.000 0.284 237 L C -1.130 175.521 176.870 -0.365 0.000 1.028 237 L CA -0.471 53.906 54.840 -0.772 0.000 0.835 237 L CB 0.070 41.129 42.059 -1.667 0.000 1.215 237 L HN 0.620 nan 8.230 nan 0.000 0.425 238 I N 4.939 125.385 120.570 -0.206 0.000 2.312 238 I HA 0.387 4.888 4.170 0.552 0.000 0.290 238 I C 0.329 176.430 176.117 -0.025 0.000 1.008 238 I CA -0.303 60.943 61.300 -0.090 0.000 1.226 238 I CB 1.425 39.388 38.000 -0.061 0.000 1.371 238 I HN 0.683 nan 8.210 nan 0.000 0.468 239 T N 3.253 117.843 114.554 0.060 0.000 2.940 239 T HA 0.825 5.506 4.350 0.552 0.000 0.288 239 T C -0.604 174.229 174.700 0.223 0.000 1.033 239 T CA -0.870 61.364 62.100 0.224 0.000 1.033 239 T CB 2.368 71.475 68.868 0.398 0.000 1.079 239 T HN 0.387 nan 8.240 nan 0.000 0.496 240 V N 0.248 120.351 119.914 0.316 0.000 3.108 240 V HA 0.727 5.178 4.120 0.552 0.000 0.287 240 V C 0.092 176.361 176.094 0.291 0.000 1.436 240 V CA -0.073 62.363 62.300 0.226 0.000 1.001 240 V CB 1.812 33.728 31.823 0.156 0.000 1.141 240 V HN 1.445 nan 8.190 nan 0.000 0.443 241 G N 1.850 110.768 108.800 0.197 0.000 2.580 241 G HA2 0.416 4.708 3.960 0.552 0.000 0.278 241 G HA3 0.416 4.708 3.960 0.552 0.000 0.278 241 G C 0.333 175.297 174.900 0.107 0.000 1.212 241 G CA 0.514 45.728 45.100 0.190 0.000 0.939 241 G HN 1.041 nan 8.290 nan 0.000 0.513 242 E N -1.246 118.966 120.200 0.021 0.000 2.122 242 E HA -0.038 4.643 4.350 0.552 0.000 0.190 242 E C 0.624 177.049 176.600 -0.291 0.000 0.977 242 E CA 0.708 56.985 56.400 -0.206 0.000 0.820 242 E CB 0.002 29.452 29.700 -0.415 0.000 0.770 242 E HN 0.536 nan 8.360 nan 0.000 0.462 243 Y N 0.938 121.302 120.300 0.106 0.000 2.607 243 Y HA 0.207 5.087 4.550 0.550 0.000 0.266 243 Y C -0.090 175.922 175.900 0.188 0.000 1.178 243 Y CA -0.702 57.492 58.100 0.157 0.000 1.226 243 Y CB 0.244 38.770 38.460 0.110 0.000 1.144 243 Y HN -0.075 nan 8.280 nan 0.000 0.528 244 D N 2.108 122.634 120.400 0.210 0.000 2.487 244 D HA -0.099 4.872 4.640 0.552 0.000 0.243 244 D C 1.247 177.620 176.300 0.121 0.000 1.154 244 D CA 0.385 54.501 54.000 0.194 0.000 0.876 244 D CB 0.881 41.791 40.800 0.184 0.000 1.161 244 D HN 0.650 nan 8.370 nan 0.000 0.478 245 E N 1.722 121.986 120.200 0.107 0.000 2.171 245 E HA -0.162 4.519 4.350 0.552 0.000 0.197 245 E C 0.469 177.113 176.600 0.074 0.000 0.997 245 E CA 0.711 57.140 56.400 0.047 0.000 0.810 245 E CB 0.005 29.773 29.700 0.114 0.000 0.738 245 E HN 0.154 nan 8.360 nan 0.000 0.467 246 V N 3.616 123.598 119.914 0.114 0.000 2.192 246 V HA 0.072 4.524 4.120 0.552 0.000 0.264 246 V C 0.267 176.441 176.094 0.134 0.000 1.155 246 V CA -0.197 62.188 62.300 0.141 0.000 1.005 246 V CB -0.229 31.717 31.823 0.205 0.000 1.201 246 V HN 0.362 nan 8.190 nan 0.000 0.468 247 T N 2.599 117.206 114.554 0.087 0.000 2.856 247 T HA -0.045 4.636 4.350 0.552 0.000 0.327 247 T C -0.783 173.965 174.700 0.079 0.000 1.061 247 T CA -0.009 62.131 62.100 0.067 0.000 1.131 247 T CB 0.271 69.165 68.868 0.044 0.000 1.083 247 T HN 0.495 nan 8.240 nan 0.000 0.518 248 P HA -0.050 nan 4.420 nan 0.000 0.234 248 P C 0.838 178.175 177.300 0.062 0.000 1.167 248 P CA 0.861 64.000 63.100 0.066 0.000 0.763 248 P CB -0.131 31.595 31.700 0.044 0.000 0.835 249 N N -0.210 118.524 118.700 0.056 0.000 2.250 249 N HA -0.048 5.023 4.740 0.552 0.000 0.181 249 N C 1.664 177.214 175.510 0.066 0.000 1.017 249 N CA 0.459 53.541 53.050 0.054 0.000 0.866 249 N CB -0.253 38.261 38.487 0.045 0.000 0.985 249 N HN -0.037 nan 8.380 nan 0.000 0.429 250 V N 1.361 121.321 119.914 0.076 0.000 2.667 250 V HA -0.090 4.361 4.120 0.552 0.000 0.252 250 V C 2.290 178.441 176.094 0.096 0.000 1.065 250 V CA 1.502 63.855 62.300 0.087 0.000 1.083 250 V CB -0.597 31.289 31.823 0.105 0.000 0.692 250 V HN 0.312 nan 8.190 nan 0.000 0.468 251 A N 0.050 122.929 122.820 0.097 0.000 2.014 251 A HA -0.156 4.495 4.320 0.552 0.000 0.218 251 A C 2.409 180.057 177.584 0.108 0.000 1.163 251 A CA 1.420 53.516 52.037 0.099 0.000 0.652 251 A CB -0.477 18.579 19.000 0.092 0.000 0.808 251 A HN 0.446 nan 8.150 nan 0.000 0.449 252 R N 0.063 120.627 120.500 0.106 0.000 2.081 252 R HA -0.102 4.570 4.340 0.552 0.000 0.235 252 R C 1.851 178.221 176.300 0.116 0.000 1.131 252 R CA 1.858 58.036 56.100 0.131 0.000 0.960 252 R CB -0.467 29.887 30.300 0.090 0.000 0.856 252 R HN 0.301 nan 8.270 nan 0.000 0.436 253 V N 1.757 121.720 119.914 0.081 0.000 2.287 253 V HA -0.294 4.157 4.120 0.552 0.000 0.248 253 V C 2.454 178.589 176.094 0.068 0.000 1.053 253 V CA 2.089 64.423 62.300 0.057 0.000 1.027 253 V CB -0.450 31.400 31.823 0.045 0.000 0.646 253 V HN 0.335 nan 8.190 nan 0.000 0.447 254 I N -0.555 120.070 120.570 0.091 0.000 2.208 254 I HA -0.324 4.177 4.170 0.552 0.000 0.245 254 I C 2.502 178.701 176.117 0.137 0.000 1.097 254 I CA 2.204 63.562 61.300 0.096 0.000 1.363 254 I CB -0.726 37.333 38.000 0.099 0.000 1.051 254 I HN 0.455 nan 8.210 nan 0.000 0.413 255 H N 1.285 120.372 119.070 0.029 0.000 2.319 255 H HA -0.204 4.689 4.556 0.561 0.000 0.299 255 H C 2.173 177.512 175.328 0.019 0.000 1.092 255 H CA 1.901 57.963 56.048 0.023 0.000 1.302 255 H CB 0.200 29.975 29.762 0.021 0.000 1.373 255 H HN 0.403 nan 8.280 nan 0.000 0.497 256 E N 0.517 120.710 120.200 -0.012 0.000 2.021 256 E HA -0.213 4.468 4.350 0.552 0.000 0.200 256 E C 2.358 178.936 176.600 -0.036 0.000 1.015 256 E CA 1.293 57.635 56.400 -0.096 0.000 0.824 256 E CB -0.025 29.642 29.700 -0.055 0.000 0.762 256 E HN 0.233 nan 8.360 nan 0.000 0.454 257 K N 0.784 121.186 120.400 0.003 0.000 2.044 257 K HA -0.073 4.579 4.320 0.552 0.000 0.210 257 K C 0.816 177.430 176.600 0.023 0.000 1.049 257 K CA 0.916 57.208 56.287 0.009 0.000 0.927 257 K CB -0.283 32.224 32.500 0.013 0.000 0.713 257 K HN 0.138 nan 8.250 nan 0.000 0.443 258 I N 1.636 122.238 120.570 0.053 0.000 2.347 258 I HA 0.088 4.589 4.170 0.552 0.000 0.294 258 I C 0.038 176.198 176.117 0.073 0.000 1.090 258 I CA -0.782 60.557 61.300 0.065 0.000 1.314 258 I CB 0.719 38.771 38.000 0.087 0.000 1.423 258 I HN 0.046 nan 8.210 nan 0.000 0.503 259 A N 4.829 127.676 122.820 0.045 0.000 2.498 259 A HA 0.430 5.081 4.320 0.552 0.000 0.239 259 A C 1.455 179.080 177.584 0.068 0.000 1.068 259 A CA 0.513 52.575 52.037 0.042 0.000 0.766 259 A CB -0.046 18.968 19.000 0.023 0.000 1.003 259 A HN 1.169 nan 8.150 nan 0.000 0.497 260 G N 1.147 109.995 108.800 0.080 0.000 2.196 260 G HA2 -0.248 4.043 3.960 0.552 0.000 0.268 260 G HA3 -0.248 4.043 3.960 0.552 0.000 0.268 260 G C 0.661 175.645 174.900 0.141 0.000 0.975 260 G CA 1.205 46.367 45.100 0.103 0.000 0.648 260 G HN 2.235 nan 8.290 nan 0.000 0.538 261 S N -0.006 115.791 115.700 0.161 0.000 2.549 261 S HA 0.536 5.337 4.470 0.552 0.000 0.279 261 S C 0.194 174.861 174.600 0.112 0.000 1.321 261 S CA -0.196 58.094 58.200 0.150 0.000 1.054 261 S CB 1.817 65.110 63.200 0.154 0.000 0.899 261 S HN 0.467 nan 8.310 nan 0.000 0.497 262 E N 0.409 120.614 120.200 0.009 0.000 2.345 262 E HA 0.493 5.174 4.350 0.552 0.000 0.259 262 E C -0.960 175.451 176.600 -0.315 0.000 1.117 262 E CA -0.734 55.609 56.400 -0.095 0.000 0.913 262 E CB 1.022 30.712 29.700 -0.016 0.000 1.057 262 E HN 0.536 nan 8.360 nan 0.000 0.432 263 L N 2.313 123.314 121.223 -0.369 0.000 2.482 263 L HA 0.264 4.935 4.340 0.552 0.000 0.269 263 L C -1.631 175.149 176.870 -0.150 0.000 0.967 263 L CA -0.400 54.225 54.840 -0.359 0.000 0.851 263 L CB 1.487 43.143 42.059 -0.672 0.000 1.242 263 L HN 0.499 nan 8.230 nan 0.000 0.404 264 H N 4.716 123.685 119.070 -0.168 0.000 2.609 264 H HA 0.643 5.584 4.556 0.642 0.000 0.344 264 H C -1.654 173.587 175.328 -0.145 0.000 1.040 264 H CA -0.438 55.493 56.048 -0.196 0.000 1.216 264 H CB 2.023 31.624 29.762 -0.269 0.000 1.529 264 H HN 0.442 nan 8.280 nan 0.000 0.519 265 V N 6.875 126.716 119.914 -0.122 0.000 2.398 265 V HA 0.198 4.649 4.120 0.552 0.000 0.286 265 V C -0.240 175.869 176.094 0.025 0.000 1.026 265 V CA -0.594 61.730 62.300 0.041 0.000 0.868 265 V CB 0.826 32.626 31.823 -0.037 0.000 0.982 265 V HN 0.527 nan 8.190 nan 0.000 0.443 266 F N 5.186 125.241 119.950 0.174 0.000 2.404 266 F HA 0.457 4.954 4.527 -0.051 0.000 0.359 266 F C 1.097 176.932 175.800 0.057 0.000 1.134 266 F CA -0.597 57.495 58.000 0.155 0.000 1.160 266 F CB 0.409 39.483 39.000 0.124 0.000 1.186 266 F HN 0.350 nan 8.300 nan 0.000 0.526 267 R N 2.260 122.844 120.500 0.139 0.000 2.679 267 R HA 0.034 4.705 4.340 0.552 0.000 0.268 267 R C 0.187 176.565 176.300 0.129 0.000 1.044 267 R CA -0.021 56.117 56.100 0.063 0.000 1.105 267 R CB 0.025 30.341 30.300 0.026 0.000 0.989 267 R HN 0.685 nan 8.270 nan 0.000 0.447 268 D N -1.047 119.427 120.400 0.123 0.000 2.837 268 D HA -0.175 4.796 4.640 0.552 0.000 0.230 268 D C -0.555 175.894 176.300 0.250 0.000 1.152 268 D CA 0.811 54.960 54.000 0.248 0.000 0.736 268 D CB -1.589 39.317 40.800 0.176 0.000 1.084 268 D HN 0.440 nan 8.370 nan 0.000 0.429 269 C N -0.680 118.766 119.300 0.243 0.000 3.080 269 C HA 0.783 5.574 4.460 0.552 0.000 0.307 269 C C 1.186 176.304 174.990 0.212 0.000 1.311 269 C CA 0.100 59.234 59.018 0.193 0.000 1.533 269 C CB 2.045 29.879 27.740 0.156 0.000 1.970 269 C HN 0.424 nan 8.230 nan 0.000 0.467 270 S N 0.249 116.031 115.700 0.137 0.000 4.359 270 S HA 0.262 5.063 4.470 0.552 0.000 0.202 270 S C 1.046 175.725 174.600 0.130 0.000 1.078 270 S CA 0.304 58.602 58.200 0.164 0.000 1.776 270 S CB -0.260 63.019 63.200 0.131 0.000 0.891 270 S HN 0.848 nan 8.310 nan 0.000 0.780 271 H N 0.905 119.972 119.070 -0.004 0.000 2.287 271 H HA 0.424 5.315 4.556 0.558 0.000 0.309 271 H C 0.461 175.745 175.328 -0.073 0.000 1.059 271 H CA 1.180 57.216 56.048 -0.019 0.000 1.357 271 H CB -0.491 29.262 29.762 -0.014 0.000 1.409 271 H HN 0.335 nan 8.280 nan 0.000 0.515 272 L N 2.696 123.852 121.223 -0.112 0.000 2.384 272 L HA 0.113 4.784 4.340 0.552 0.000 0.258 272 L C 1.047 177.774 176.870 -0.238 0.000 1.266 272 L CA 0.271 55.017 54.840 -0.158 0.000 1.162 272 L CB 0.127 42.172 42.059 -0.024 0.000 1.375 272 L HN 0.450 nan 8.230 nan 0.000 0.420 273 T N -2.441 111.838 114.554 -0.457 0.000 3.163 273 T HA -0.075 4.606 4.350 0.552 0.000 0.260 273 T C 1.536 175.713 174.700 -0.871 0.000 1.156 273 T CA 0.410 62.120 62.100 -0.650 0.000 1.072 273 T CB -0.070 68.253 68.868 -0.910 0.000 0.937 273 T HN 0.379 nan 8.240 nan 0.000 0.528 274 M N -0.201 118.874 119.600 -0.875 0.000 2.175 274 M HA 0.195 5.006 4.480 0.552 0.000 0.264 274 M C 1.281 177.135 176.300 -0.743 0.000 1.063 274 M CA 1.390 56.119 55.300 -0.953 0.000 1.119 274 M CB -0.651 31.400 32.600 -0.915 0.000 1.377 274 M HN 0.422 nan 8.290 nan 0.000 0.415 275 W N -0.273 120.857 121.300 -0.284 0.000 3.013 275 W HA 0.209 5.207 4.660 0.564 0.000 0.280 275 W C 1.914 178.341 176.519 -0.155 0.000 1.249 275 W CA -0.164 57.069 57.345 -0.185 0.000 1.577 275 W CB -0.292 29.059 29.460 -0.182 0.000 1.057 275 W HN 0.178 nan 8.180 nan 0.000 0.613 276 E N 0.175 120.370 120.200 -0.008 0.000 2.107 276 E HA -0.134 4.547 4.350 0.552 0.000 0.191 276 E C 0.102 176.699 176.600 -0.005 0.000 0.982 276 E CA 1.148 57.541 56.400 -0.012 0.000 0.809 276 E CB 0.050 29.721 29.700 -0.048 0.000 0.756 276 E HN -0.040 nan 8.360 nan 0.000 0.459 277 D N -0.741 119.621 120.400 -0.063 0.000 2.846 277 D HA 0.107 5.078 4.640 0.552 0.000 0.279 277 D C 0.448 176.736 176.300 -0.020 0.000 1.222 277 D CA -0.185 53.818 54.000 0.005 0.000 0.769 277 D CB 0.171 41.033 40.800 0.102 0.000 1.299 277 D HN -0.136 nan 8.370 nan 0.000 0.537 278 R N 0.799 121.263 120.500 -0.060 0.000 2.094 278 R HA -0.180 4.492 4.340 0.552 0.000 0.239 278 R C 1.706 177.999 176.300 -0.012 0.000 1.137 278 R CA 1.905 57.949 56.100 -0.094 0.000 0.943 278 R CB 0.134 30.348 30.300 -0.143 0.000 0.850 278 R HN 0.425 nan 8.270 nan 0.000 0.433 279 E N -1.195 119.008 120.200 0.005 0.000 2.051 279 E HA -0.145 4.536 4.350 0.552 0.000 0.192 279 E C 1.804 178.426 176.600 0.037 0.000 0.991 279 E CA 1.402 57.811 56.400 0.014 0.000 0.799 279 E CB -0.265 29.446 29.700 0.018 0.000 0.748 279 E HN 0.556 nan 8.360 nan 0.000 0.449 280 G N -0.390 108.459 108.800 0.080 0.000 2.403 280 G HA2 -0.278 4.013 3.960 0.552 0.000 0.216 280 G HA3 -0.278 4.013 3.960 0.552 0.000 0.216 280 G C 1.334 176.335 174.900 0.169 0.000 1.154 280 G CA 0.740 45.914 45.100 0.124 0.000 0.784 280 G HN 0.353 nan 8.290 nan 0.000 0.538 281 Y N 1.783 122.094 120.300 0.019 0.000 2.114 281 Y HA -0.107 4.730 4.550 0.478 0.000 0.284 281 Y C 2.604 178.464 175.900 -0.066 0.000 1.143 281 Y CA 2.135 60.193 58.100 -0.069 0.000 1.135 281 Y CB -0.519 37.762 38.460 -0.299 0.000 0.980 281 Y HN 0.267 nan 8.280 nan 0.000 0.499 282 N N -0.078 118.587 118.700 -0.059 0.000 2.120 282 N HA -0.217 4.854 4.740 0.552 0.000 0.188 282 N C 1.917 177.345 175.510 -0.137 0.000 1.024 282 N CA 1.169 54.138 53.050 -0.135 0.000 0.852 282 N CB -0.241 38.214 38.487 -0.054 0.000 1.003 282 N HN 0.311 nan 8.380 nan 0.000 0.424 283 K N 1.194 121.548 120.400 -0.077 0.000 2.063 283 K HA -0.158 4.493 4.320 0.552 0.000 0.208 283 K C 2.093 178.641 176.600 -0.087 0.000 1.048 283 K CA 0.955 57.203 56.287 -0.065 0.000 0.928 283 K CB -0.129 32.354 32.500 -0.029 0.000 0.713 283 K HN 0.037 nan 8.250 nan 0.000 0.442 284 L N 0.957 122.111 121.223 -0.115 0.000 2.017 284 L HA -0.127 4.545 4.340 0.552 0.000 0.208 284 L C 1.895 178.682 176.870 -0.139 0.000 1.073 284 L CA 1.464 56.221 54.840 -0.138 0.000 0.745 284 L CB -0.303 41.635 42.059 -0.201 0.000 0.894 284 L HN 0.172 nan 8.230 nan 0.000 0.432 285 L N -1.353 119.718 121.223 -0.253 0.000 2.395 285 L HA -0.032 4.639 4.340 0.552 0.000 0.218 285 L C 2.576 179.385 176.870 -0.101 0.000 1.130 285 L CA 1.405 56.122 54.840 -0.205 0.000 0.826 285 L CB -0.789 41.041 42.059 -0.382 0.000 0.941 285 L HN 0.313 nan 8.230 nan 0.000 0.451 286 S N -0.724 114.902 115.700 -0.123 0.000 2.348 286 S HA -0.136 4.665 4.470 0.552 0.000 0.219 286 S C 1.709 176.241 174.600 -0.113 0.000 1.033 286 S CA 0.997 59.121 58.200 -0.127 0.000 0.974 286 S CB -0.119 63.016 63.200 -0.109 0.000 0.868 286 S HN 0.422 nan 8.310 nan 0.000 0.459 287 D N 0.530 120.888 120.400 -0.070 0.000 2.178 287 D HA -0.096 4.875 4.640 0.552 0.000 0.201 287 D C 1.623 177.889 176.300 -0.056 0.000 0.980 287 D CA 0.904 54.865 54.000 -0.066 0.000 0.842 287 D CB -0.380 40.397 40.800 -0.039 0.000 0.948 287 D HN 0.481 nan 8.370 nan 0.000 0.472 288 F N 1.773 121.642 119.950 -0.135 0.000 2.095 288 F HA -0.155 4.706 4.527 0.557 0.000 0.298 288 F C 2.194 177.944 175.800 -0.083 0.000 1.104 288 F CA 1.141 59.101 58.000 -0.066 0.000 1.232 288 F CB -0.360 38.613 39.000 -0.046 0.000 0.987 288 F HN -0.157 nan 8.300 nan 0.000 0.475 289 I N -0.450 119.894 120.570 -0.376 0.000 2.252 289 I HA -0.280 4.221 4.170 0.552 0.000 0.245 289 I C 2.112 177.900 176.117 -0.549 0.000 1.102 289 I CA 0.723 61.516 61.300 -0.846 0.000 1.385 289 I CB -0.495 36.935 38.000 -0.949 0.000 1.064 289 I HN 0.151 nan 8.210 nan 0.000 0.414 290 L N 1.129 122.152 121.223 -0.334 0.000 2.131 290 L HA -0.196 4.475 4.340 0.552 0.000 0.210 290 L C 2.474 179.228 176.870 -0.193 0.000 1.092 290 L CA 1.782 56.494 54.840 -0.214 0.000 0.759 290 L CB -0.948 41.016 42.059 -0.158 0.000 0.903 290 L HN 0.334 nan 8.230 nan 0.000 0.435 291 K N -1.822 118.412 120.400 -0.276 0.000 2.167 291 K HA -0.082 4.569 4.320 0.552 0.000 0.203 291 K C 1.067 177.439 176.600 -0.380 0.000 1.052 291 K CA 1.123 57.208 56.287 -0.338 0.000 0.956 291 K CB -0.323 31.911 32.500 -0.444 0.000 0.735 291 K HN 0.310 nan 8.250 nan 0.000 0.451 292 H N 0.710 119.678 119.070 -0.169 0.000 2.610 292 H HA 0.190 5.075 4.556 0.548 0.000 0.302 292 H C 0.143 175.531 175.328 0.099 0.000 1.063 292 H CA -0.534 55.468 56.048 -0.077 0.000 1.159 292 H CB -0.264 29.395 29.762 -0.172 0.000 1.427 292 H HN 0.069 nan 8.280 nan 0.000 0.553 293 L N 0.000 121.290 121.223 0.112 0.000 2.949 293 L HA 0.000 4.671 4.340 0.552 0.000 0.249 293 L CA 0.000 54.922 54.840 0.137 0.000 0.813 293 L CB 0.000 42.076 42.059 0.029 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502