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 1qqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFIPVAEDS DFPIQNLPYG VFSTQSNPKP RIGVAIGDQI LDLSVIKHLF DATA SEQUENCE TGPALSKHQH VFDETTLNNF MGLGQAAWKE ARASLQNLLS ASQARLRDDK DATA SEQUENCE ELRQRAFTSQ ASATMHLPAT IGDYTDFYSS RQHATNVGIM FRGKENALLP DATA SEQUENCE NWLHLPVGYH GRASSIVVSG TPIRRPMGQM RPDNSKPPVY GACRLLDMEL DATA SEQUENCE EMAFFVGPGN RFGEPIPISK AHEHIFGMVL MNDWSARDIQ QWEYVPLGPF DATA SEQUENCE LGKSFGTTIS PWVVPMDALM PFVVPNPKQD PKPLPYLCHS QPYTFDINLS DATA SEQUENCE VSLKGEGMSQ AATICRSNFK HMYWTMLQQL THHSVNGCNL RPGDLLASGT DATA SEQUENCE ISGSDPESFG SMLELSWKGT KAIDVGQGQT RTFLLDGDEV IITGHCQGDG DATA SEQUENCE YRVGFGQCAG KVLPAL 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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 S N -0.758 114.882 115.700 -0.100 0.000 2.704 2 S HA 0.608 5.072 4.470 -0.010 0.000 0.305 2 S C 0.365 174.901 174.600 -0.107 0.000 1.107 2 S CA -0.577 57.526 58.200 -0.162 0.000 0.993 2 S CB 0.876 63.898 63.200 -0.297 0.000 1.110 2 S HN 0.537 nan 8.310 nan 0.000 0.534 3 F N 1.553 121.463 119.950 -0.067 0.000 2.325 3 F HA 0.405 4.926 4.527 -0.010 0.000 0.299 3 F C 0.608 176.329 175.800 -0.130 0.000 1.090 3 F CA -0.097 57.851 58.000 -0.086 0.000 1.392 3 F CB -0.325 38.627 39.000 -0.079 0.000 1.053 3 F HN 0.223 nan 8.300 nan 0.000 0.521 4 I N 4.888 125.104 120.570 -0.591 0.000 2.517 4 I HA 0.110 4.274 4.170 -0.010 0.000 0.285 4 I C -2.045 173.938 176.117 -0.224 0.000 1.106 4 I CA -2.443 58.607 61.300 -0.418 0.000 1.402 4 I CB -0.331 37.336 38.000 -0.556 0.000 1.399 4 I HN -0.019 nan 8.210 nan 0.000 0.535 5 P HA 0.112 nan 4.420 nan 0.000 0.268 5 P C -0.642 176.601 177.300 -0.095 0.000 1.204 5 P CA 0.025 63.069 63.100 -0.093 0.000 0.768 5 P CB 1.012 32.672 31.700 -0.066 0.000 0.842 6 V N 2.953 122.822 119.914 -0.074 0.000 2.482 6 V HA 0.471 4.585 4.120 -0.010 0.000 0.295 6 V C 0.594 176.662 176.094 -0.043 0.000 1.026 6 V CA -1.011 61.252 62.300 -0.062 0.000 0.856 6 V CB 1.392 33.175 31.823 -0.066 0.000 1.001 6 V HN 0.774 nan 8.190 nan 0.000 0.424 7 A N 3.676 126.472 122.820 -0.039 0.000 2.448 7 A HA 0.349 4.663 4.320 -0.010 0.000 0.239 7 A C 1.298 178.861 177.584 -0.034 0.000 1.080 7 A CA -0.100 51.916 52.037 -0.035 0.000 0.779 7 A CB 0.219 19.198 19.000 -0.036 0.000 1.026 7 A HN 0.863 nan 8.150 nan 0.000 0.499 8 E N 1.029 121.212 120.200 -0.028 0.000 2.118 8 E HA -0.195 4.149 4.350 -0.010 0.000 0.195 8 E C 0.656 177.231 176.600 -0.042 0.000 0.992 8 E CA 1.721 58.110 56.400 -0.019 0.000 0.804 8 E CB -0.283 29.407 29.700 -0.017 0.000 0.741 8 E HN 0.864 nan 8.360 nan 0.000 0.458 9 D N 0.130 120.490 120.400 -0.068 0.000 2.325 9 D HA 0.007 4.641 4.640 -0.010 0.000 0.225 9 D C 0.383 176.597 176.300 -0.142 0.000 1.096 9 D CA -0.132 53.801 54.000 -0.111 0.000 0.844 9 D CB -0.104 40.633 40.800 -0.105 0.000 0.925 9 D HN -0.178 nan 8.370 nan 0.000 0.513 10 S N 0.012 115.639 115.700 -0.121 0.000 2.562 10 S HA 0.010 4.474 4.470 -0.010 0.000 0.281 10 S C 0.743 175.169 174.600 -0.290 0.000 1.333 10 S CA -0.449 57.652 58.200 -0.164 0.000 1.052 10 S CB 0.829 63.973 63.200 -0.094 0.000 0.884 10 S HN -0.048 nan 8.310 nan 0.000 0.506 11 D N 2.666 122.736 120.400 -0.551 0.000 2.348 11 D HA 0.055 4.689 4.640 -0.010 0.000 0.216 11 D C -0.233 175.535 176.300 -0.886 0.000 0.970 11 D CA 1.018 54.511 54.000 -0.844 0.000 0.889 11 D CB -0.062 39.927 40.800 -1.352 0.000 0.912 11 D HN 0.602 nan 8.370 nan 0.000 0.524 12 F N 0.545 120.390 119.950 -0.175 0.000 2.597 12 F HA 0.282 4.803 4.527 -0.010 0.000 0.336 12 F C -2.113 173.577 175.800 -0.184 0.000 1.432 12 F CA -1.909 55.949 58.000 -0.236 0.000 1.120 12 F CB 1.220 40.011 39.000 -0.348 0.000 1.253 12 F HN -0.214 nan 8.300 nan 0.000 0.546 13 P HA 0.120 nan 4.420 nan 0.000 0.289 13 P C 1.239 178.494 177.300 -0.076 0.000 1.299 13 P CA -0.243 62.831 63.100 -0.044 0.000 0.766 13 P CB 1.820 33.514 31.700 -0.009 0.000 1.226 14 I N -0.486 120.018 120.570 -0.111 0.000 2.614 14 I HA -0.244 3.920 4.170 -0.010 0.000 0.258 14 I C 1.822 177.867 176.117 -0.120 0.000 1.189 14 I CA 1.342 62.569 61.300 -0.121 0.000 1.462 14 I CB -0.137 37.788 38.000 -0.125 0.000 1.092 14 I HN 0.215 nan 8.210 nan 0.000 0.442 15 Q N 0.152 119.862 119.800 -0.151 0.000 2.436 15 Q HA -0.108 4.226 4.340 -0.010 0.000 0.209 15 Q C 1.526 177.510 176.000 -0.026 0.000 0.965 15 Q CA 0.723 56.441 55.803 -0.140 0.000 0.910 15 Q CB -0.181 28.354 28.738 -0.338 0.000 0.980 15 Q HN 0.470 nan 8.270 nan 0.000 0.491 16 N N 0.177 118.854 118.700 -0.038 0.000 2.429 16 N HA 0.079 4.813 4.740 -0.010 0.000 0.220 16 N C -0.402 175.043 175.510 -0.109 0.000 1.024 16 N CA 0.439 53.458 53.050 -0.053 0.000 1.105 16 N CB 0.253 38.706 38.487 -0.056 0.000 1.376 16 N HN 0.118 nan 8.380 nan 0.000 0.565 17 L N 0.515 121.646 121.223 -0.154 0.000 3.573 17 L HA -0.112 4.222 4.340 -0.010 0.000 0.578 17 L C -2.439 174.191 176.870 -0.399 0.000 1.299 17 L CA -0.467 54.216 54.840 -0.262 0.000 0.914 17 L CB -1.673 40.257 42.059 -0.214 0.000 1.563 17 L HN 0.341 nan 8.230 nan 0.000 0.860 18 P HA 0.239 nan 4.420 nan 0.000 0.276 18 P C -0.849 176.363 177.300 -0.146 0.000 1.244 18 P CA -0.055 62.930 63.100 -0.190 0.000 0.801 18 P CB 0.669 32.371 31.700 0.004 0.000 1.006 19 Y N -0.391 120.120 120.300 0.352 0.000 2.360 19 Y HA 0.660 5.203 4.550 -0.010 0.000 0.337 19 Y C 1.214 177.342 175.900 0.381 0.000 1.039 19 Y CA -0.005 58.331 58.100 0.394 0.000 1.109 19 Y CB 2.017 40.722 38.460 0.409 0.000 1.201 19 Y HN 0.537 nan 8.280 nan 0.000 0.458 20 G N 0.725 109.760 108.800 0.392 0.000 2.695 20 G HA2 0.602 4.556 3.960 -0.010 0.000 0.290 20 G HA3 0.602 4.556 3.960 -0.010 0.000 0.290 20 G C -2.111 172.783 174.900 -0.009 0.000 1.410 20 G CA -0.828 44.197 45.100 -0.125 0.000 0.844 20 G HN 0.410 nan 8.290 nan 0.000 0.478 21 V N 0.872 120.738 119.914 -0.080 0.000 2.417 21 V HA 0.754 4.868 4.120 -0.010 0.000 0.291 21 V C -0.563 175.612 176.094 0.135 0.000 1.024 21 V CA -0.492 61.827 62.300 0.031 0.000 0.861 21 V CB 0.477 32.277 31.823 -0.039 0.000 0.985 21 V HN 0.775 nan 8.190 nan 0.000 0.436 22 F N 2.609 122.544 119.950 -0.025 0.000 2.643 22 F HA 0.966 5.487 4.527 -0.010 0.000 0.314 22 F C -0.246 175.610 175.800 0.094 0.000 1.096 22 F CA -0.614 57.436 58.000 0.084 0.000 0.953 22 F CB 2.012 41.020 39.000 0.014 0.000 1.345 22 F HN 0.483 nan 8.300 nan 0.000 0.468 23 S N -0.080 115.686 115.700 0.111 0.000 2.685 23 S HA 0.921 5.385 4.470 -0.010 0.000 0.282 23 S C -0.944 173.748 174.600 0.153 0.000 1.159 23 S CA -0.157 58.012 58.200 -0.053 0.000 0.833 23 S CB 1.614 64.847 63.200 0.054 0.000 1.151 23 S HN 1.281 nan 8.310 nan 0.000 0.485 24 T N -2.100 112.509 114.554 0.091 0.000 2.838 24 T HA 0.507 4.851 4.350 -0.010 0.000 0.292 24 T C 0.669 175.414 174.700 0.075 0.000 1.113 24 T CA -0.543 61.631 62.100 0.124 0.000 1.008 24 T CB 1.476 70.433 68.868 0.149 0.000 1.259 24 T HN 0.563 nan 8.240 nan 0.000 0.520 25 Q N 1.080 120.923 119.800 0.071 0.000 2.084 25 Q HA -0.090 4.244 4.340 -0.010 0.000 0.202 25 Q C 2.340 178.364 176.000 0.039 0.000 0.978 25 Q CA 2.619 58.452 55.803 0.050 0.000 0.844 25 Q CB -0.669 28.097 28.738 0.047 0.000 0.898 25 Q HN 0.840 nan 8.270 nan 0.000 0.426 26 S N -0.905 114.821 115.700 0.044 0.000 2.461 26 S HA -0.018 4.446 4.470 -0.010 0.000 0.228 26 S C 0.547 175.160 174.600 0.022 0.000 1.005 26 S CA 0.611 58.832 58.200 0.034 0.000 0.942 26 S CB 0.013 63.238 63.200 0.042 0.000 0.776 26 S HN 0.363 nan 8.310 nan 0.000 0.514 27 N N 1.346 120.056 118.700 0.017 0.000 2.607 27 N HA 0.388 5.122 4.740 -0.010 0.000 0.271 27 N C -2.730 172.760 175.510 -0.033 0.000 1.142 27 N CA -2.030 51.012 53.050 -0.013 0.000 0.810 27 N CB 1.996 40.468 38.487 -0.024 0.000 1.306 27 N HN -0.037 nan 8.380 nan 0.000 0.536 28 P HA 0.004 nan 4.420 nan 0.000 0.245 28 P C -0.089 177.168 177.300 -0.071 0.000 1.212 28 P CA 0.299 63.387 63.100 -0.020 0.000 0.774 28 P CB 0.268 31.969 31.700 0.001 0.000 0.999 29 K N 2.191 122.525 120.400 -0.110 0.000 2.383 29 K HA 0.196 4.510 4.320 -0.010 0.000 0.286 29 K C -2.246 174.191 176.600 -0.272 0.000 1.051 29 K CA -2.064 54.128 56.287 -0.159 0.000 0.974 29 K CB 0.175 32.600 32.500 -0.125 0.000 0.968 29 K HN -0.054 nan 8.250 nan 0.000 0.475 30 P HA -0.016 nan 4.420 nan 0.000 0.265 30 P C -1.159 175.919 177.300 -0.370 0.000 1.193 30 P CA 0.252 63.041 63.100 -0.519 0.000 0.765 30 P CB 0.531 31.843 31.700 -0.647 0.000 0.823 31 R N 1.924 122.169 120.500 -0.426 0.000 2.734 31 R HA 0.617 4.951 4.340 -0.010 0.000 0.271 31 R C -1.014 175.214 176.300 -0.121 0.000 1.021 31 R CA -1.123 54.809 56.100 -0.280 0.000 0.893 31 R CB 0.883 30.992 30.300 -0.318 0.000 1.244 31 R HN 0.170 nan 8.270 nan 0.000 0.464 32 I N 1.077 121.688 120.570 0.069 0.000 2.395 32 I HA 0.439 4.603 4.170 -0.010 0.000 0.289 32 I C 0.472 176.833 176.117 0.406 0.000 1.023 32 I CA -0.024 61.410 61.300 0.224 0.000 1.350 32 I CB 1.610 39.722 38.000 0.187 0.000 1.409 32 I HN 0.824 nan 8.210 nan 0.000 0.507 33 G N 4.804 113.886 108.800 0.469 0.000 2.658 33 G HA2 0.701 4.655 3.960 -0.010 0.000 0.292 33 G HA3 0.701 4.655 3.960 -0.010 0.000 0.292 33 G C -1.560 173.526 174.900 0.310 0.000 1.320 33 G CA -0.455 44.843 45.100 0.331 0.000 0.933 33 G HN 0.321 nan 8.290 nan 0.000 0.476 34 V N 0.422 120.392 119.914 0.094 0.000 2.540 34 V HA 0.674 4.788 4.120 -0.010 0.000 0.302 34 V C 0.486 176.368 176.094 -0.353 0.000 1.035 34 V CA -0.784 61.465 62.300 -0.085 0.000 0.873 34 V CB 1.426 33.143 31.823 -0.176 0.000 0.992 34 V HN 1.159 nan 8.190 nan 0.000 0.428 35 A N 5.152 127.461 122.820 -0.851 0.000 2.409 35 A HA 0.767 5.081 4.320 -0.010 0.000 0.262 35 A C -0.693 176.518 177.584 -0.621 0.000 1.113 35 A CA 0.033 51.357 52.037 -1.187 0.000 0.790 35 A CB 0.187 17.657 19.000 -2.549 0.000 1.046 35 A HN 0.908 nan 8.150 nan 0.000 0.496 36 I N 2.171 122.503 120.570 -0.397 0.000 2.586 36 I HA 0.580 4.744 4.170 -0.010 0.000 0.288 36 I C 0.630 176.661 176.117 -0.143 0.000 1.147 36 I CA 1.217 62.397 61.300 -0.200 0.000 1.047 36 I CB 1.230 39.139 38.000 -0.151 0.000 1.244 36 I HN 1.630 nan 8.210 nan 0.000 0.429 37 G N 6.490 115.251 108.800 -0.065 0.000 2.622 37 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.307 37 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.307 37 G C 0.302 175.203 174.900 0.001 0.000 1.226 37 G CA 0.790 45.868 45.100 -0.037 0.000 0.997 37 G HN 1.155 nan 8.290 nan 0.000 0.551 38 D N 0.819 121.200 120.400 -0.031 0.000 2.388 38 D HA 0.250 4.884 4.640 -0.010 0.000 0.221 38 D C 0.692 176.960 176.300 -0.053 0.000 1.133 38 D CA 0.370 54.360 54.000 -0.016 0.000 0.831 38 D CB 0.169 40.972 40.800 0.005 0.000 0.962 38 D HN 0.471 nan 8.370 nan 0.000 0.502 39 Q N 0.082 119.828 119.800 -0.090 0.000 2.297 39 Q HA 0.536 4.870 4.340 -0.010 0.000 0.269 39 Q C -0.115 175.811 176.000 -0.124 0.000 1.051 39 Q CA -0.760 55.012 55.803 -0.051 0.000 0.869 39 Q CB 2.576 31.331 28.738 0.027 0.000 1.346 39 Q HN 0.183 nan 8.270 nan 0.000 0.457 40 I N 1.737 122.250 120.570 -0.094 0.000 2.406 40 I HA 0.210 4.374 4.170 -0.010 0.000 0.290 40 I C -0.658 175.364 176.117 -0.159 0.000 0.999 40 I CA -1.032 60.135 61.300 -0.222 0.000 1.124 40 I CB 1.575 39.275 38.000 -0.502 0.000 1.289 40 I HN 0.260 nan 8.210 nan 0.000 0.441 41 L N 6.583 127.685 121.223 -0.202 0.000 2.260 41 L HA 0.348 4.682 4.340 -0.010 0.000 0.289 41 L C -0.158 176.598 176.870 -0.191 0.000 1.057 41 L CA 0.069 54.686 54.840 -0.372 0.000 0.811 41 L CB 0.661 42.489 42.059 -0.385 0.000 1.184 41 L HN 0.435 nan 8.230 nan 0.000 0.429 42 D N 4.722 125.049 120.400 -0.121 0.000 2.352 42 D HA 0.075 4.709 4.640 -0.010 0.000 0.245 42 D C 1.040 177.376 176.300 0.060 0.000 1.224 42 D CA 0.075 54.156 54.000 0.134 0.000 0.879 42 D CB 0.770 41.711 40.800 0.234 0.000 1.057 42 D HN 0.665 nan 8.370 nan 0.000 0.491 43 L N 2.895 124.181 121.223 0.104 0.000 2.291 43 L HA -0.124 4.210 4.340 -0.010 0.000 0.214 43 L C 2.383 179.315 176.870 0.104 0.000 1.120 43 L CA 0.655 55.519 54.840 0.041 0.000 0.799 43 L CB -0.428 41.604 42.059 -0.046 0.000 0.925 43 L HN 0.387 nan 8.230 nan 0.000 0.446 44 S N -0.630 115.150 115.700 0.135 0.000 2.402 44 S HA -0.105 4.359 4.470 -0.010 0.000 0.229 44 S C 1.844 176.520 174.600 0.126 0.000 1.021 44 S CA 0.879 59.159 58.200 0.133 0.000 0.974 44 S CB -0.508 62.741 63.200 0.082 0.000 0.800 44 S HN 0.180 nan 8.310 nan 0.000 0.484 45 V N 2.459 122.433 119.914 0.100 0.000 2.488 45 V HA 0.085 4.199 4.120 -0.010 0.000 0.246 45 V C 2.069 178.245 176.094 0.136 0.000 1.046 45 V CA 1.630 63.993 62.300 0.104 0.000 1.053 45 V CB -0.704 31.155 31.823 0.060 0.000 0.679 45 V HN 0.810 nan 8.190 nan 0.000 0.458 46 I N -1.290 119.294 120.570 0.024 0.000 3.889 46 I HA 0.201 4.365 4.170 -0.010 0.000 0.332 46 I C 1.856 177.877 176.117 -0.159 0.000 1.493 46 I CA -0.007 61.196 61.300 -0.162 0.000 1.158 46 I CB -0.398 37.436 38.000 -0.276 0.000 1.117 46 I HN 0.214 nan 8.210 nan 0.000 0.411 47 K N 1.730 122.206 120.400 0.126 0.000 2.211 47 K HA -0.226 4.088 4.320 -0.010 0.000 0.204 47 K C 1.750 178.522 176.600 0.287 0.000 1.047 47 K CA 1.856 58.326 56.287 0.306 0.000 0.935 47 K CB -0.783 31.930 32.500 0.354 0.000 0.728 47 K HN 0.659 nan 8.250 nan 0.000 0.452 48 H N 0.979 120.126 119.070 0.129 0.000 2.559 48 H HA 0.060 4.610 4.556 -0.010 0.000 0.273 48 H C 1.532 176.876 175.328 0.026 0.000 1.000 48 H CA 0.440 56.541 56.048 0.089 0.000 1.195 48 H CB -0.261 29.532 29.762 0.051 0.000 1.368 48 H HN 0.241 nan 8.280 nan 0.000 0.592 49 L N -0.095 120.840 121.223 -0.479 0.000 2.554 49 L HA 0.116 4.450 4.340 -0.010 0.000 0.226 49 L C 0.113 176.736 176.870 -0.412 0.000 1.137 49 L CA 0.025 54.584 54.840 -0.468 0.000 0.863 49 L CB -0.240 41.446 42.059 -0.623 0.000 0.985 49 L HN 0.012 nan 8.230 nan 0.000 0.451 50 F N 0.534 120.443 119.950 -0.068 0.000 2.451 50 F HA 0.091 4.613 4.527 -0.010 0.000 0.356 50 F C 1.509 177.348 175.800 0.065 0.000 1.178 50 F CA -0.346 57.663 58.000 0.015 0.000 1.210 50 F CB 0.438 39.483 39.000 0.075 0.000 1.504 50 F HN -0.079 nan 8.300 nan 0.000 0.598 51 T N -1.621 113.024 114.554 0.151 0.000 3.054 51 T HA 0.280 4.624 4.350 -0.010 0.000 0.255 51 T C 1.096 175.867 174.700 0.119 0.000 1.035 51 T CA -0.067 62.103 62.100 0.118 0.000 0.941 51 T CB -0.037 68.867 68.868 0.060 0.000 1.026 51 T HN 0.456 nan 8.240 nan 0.000 0.533 52 G N 2.491 111.381 108.800 0.150 0.000 2.653 52 G HA2 0.413 4.367 3.960 -0.010 0.000 0.265 52 G HA3 0.413 4.367 3.960 -0.010 0.000 0.265 52 G C -1.200 173.774 174.900 0.124 0.000 1.237 52 G CA -1.155 44.022 45.100 0.128 0.000 0.946 52 G HN 0.074 nan 8.290 nan 0.000 0.522 53 P HA -0.053 nan 4.420 nan 0.000 0.219 53 P C 1.619 178.985 177.300 0.109 0.000 1.150 53 P CA 1.801 64.954 63.100 0.088 0.000 0.814 53 P CB 0.158 31.898 31.700 0.066 0.000 0.787 54 A N -0.997 121.895 122.820 0.120 0.000 2.072 54 A HA 0.092 4.406 4.320 -0.010 0.000 0.216 54 A C 2.105 179.808 177.584 0.198 0.000 1.156 54 A CA 0.824 52.934 52.037 0.121 0.000 0.701 54 A CB -0.940 18.100 19.000 0.068 0.000 0.816 54 A HN 0.151 nan 8.150 nan 0.000 0.458 55 L N -0.679 120.674 121.223 0.217 0.000 2.781 55 L HA 0.037 4.370 4.340 -0.010 0.000 0.245 55 L C 2.440 179.439 176.870 0.216 0.000 1.118 55 L CA 0.820 55.808 54.840 0.247 0.000 0.918 55 L CB 0.176 42.414 42.059 0.298 0.000 1.246 55 L HN 0.445 nan 8.230 nan 0.000 0.526 56 S N -0.065 115.737 115.700 0.170 0.000 2.399 56 S HA -0.109 4.355 4.470 -0.010 0.000 0.231 56 S C 1.617 176.249 174.600 0.052 0.000 1.022 56 S CA 0.837 59.112 58.200 0.125 0.000 0.983 56 S CB -0.109 63.150 63.200 0.098 0.000 0.803 56 S HN 0.224 nan 8.310 nan 0.000 0.480 57 K N 0.509 120.883 120.400 -0.043 0.000 2.372 57 K HA 0.226 4.540 4.320 -0.010 0.000 0.200 57 K C -0.180 176.176 176.600 -0.407 0.000 1.022 57 K CA 0.222 56.391 56.287 -0.196 0.000 1.125 57 K CB -0.070 32.271 32.500 -0.265 0.000 0.855 57 K HN 0.650 nan 8.250 nan 0.000 0.524 58 H N -0.404 118.619 119.070 -0.078 0.000 2.575 58 H HA 0.211 4.761 4.556 -0.010 0.000 0.256 58 H C 0.975 176.029 175.328 -0.457 0.000 1.162 58 H CA -0.116 55.720 56.048 -0.354 0.000 0.969 58 H CB 0.666 30.263 29.762 -0.276 0.000 1.796 58 H HN 0.078 nan 8.280 nan 0.000 0.607 59 Q N 0.240 119.990 119.800 -0.084 0.000 2.291 59 Q HA -0.156 4.178 4.340 -0.010 0.000 0.205 59 Q C 1.749 177.760 176.000 0.018 0.000 0.970 59 Q CA 1.154 57.009 55.803 0.087 0.000 0.876 59 Q CB -0.034 28.838 28.738 0.223 0.000 0.935 59 Q HN 0.796 nan 8.270 nan 0.000 0.455 60 H N -0.488 118.610 119.070 0.047 0.000 2.489 60 H HA -0.086 4.464 4.556 -0.010 0.000 0.295 60 H C 1.952 177.242 175.328 -0.063 0.000 1.082 60 H CA 1.422 57.478 56.048 0.013 0.000 1.295 60 H CB -0.474 29.292 29.762 0.006 0.000 1.380 60 H HN 0.268 nan 8.280 nan 0.000 0.548 61 V N -1.189 118.494 119.914 -0.386 0.000 2.594 61 V HA -0.190 3.924 4.120 -0.010 0.000 0.253 61 V C 2.018 177.873 176.094 -0.399 0.000 1.069 61 V CA 1.434 63.513 62.300 -0.369 0.000 1.082 61 V CB -1.505 29.992 31.823 -0.544 0.000 0.680 61 V HN 0.228 nan 8.190 nan 0.000 0.469 62 F N 0.412 120.292 119.950 -0.117 0.000 2.811 62 F HA 0.187 4.708 4.527 -0.010 0.000 0.301 62 F C 1.822 177.605 175.800 -0.029 0.000 1.151 62 F CA 0.844 58.771 58.000 -0.122 0.000 1.412 62 F CB -0.113 38.798 39.000 -0.149 0.000 1.113 62 F HN 0.223 nan 8.300 nan 0.000 0.579 63 D N -0.466 120.008 120.400 0.123 0.000 2.369 63 D HA 0.015 4.649 4.640 -0.010 0.000 0.211 63 D C 0.765 177.086 176.300 0.034 0.000 1.077 63 D CA 0.292 54.345 54.000 0.089 0.000 0.842 63 D CB 0.177 41.037 40.800 0.101 0.000 0.947 63 D HN 0.048 nan 8.370 nan 0.000 0.509 64 E N -0.688 119.521 120.200 0.015 0.000 2.345 64 E HA 0.106 4.450 4.350 -0.010 0.000 0.259 64 E C 1.253 177.825 176.600 -0.047 0.000 1.117 64 E CA 0.135 56.526 56.400 -0.016 0.000 0.913 64 E CB 0.886 30.574 29.700 -0.020 0.000 1.057 64 E HN 0.084 nan 8.360 nan 0.000 0.432 65 T N -3.074 111.438 114.554 -0.071 0.000 3.113 65 T HA 0.023 4.367 4.350 -0.010 0.000 0.256 65 T C 0.809 175.443 174.700 -0.110 0.000 1.131 65 T CA 0.341 62.373 62.100 -0.112 0.000 1.074 65 T CB -0.218 68.576 68.868 -0.123 0.000 0.944 65 T HN 0.478 nan 8.240 nan 0.000 0.516 66 T N -1.608 112.895 114.554 -0.085 0.000 2.865 66 T HA 0.615 4.959 4.350 -0.010 0.000 0.294 66 T C 0.441 175.083 174.700 -0.097 0.000 1.119 66 T CA -1.017 61.026 62.100 -0.095 0.000 1.007 66 T CB 1.359 70.170 68.868 -0.095 0.000 1.225 66 T HN -0.002 nan 8.240 nan 0.000 0.515 67 L N 1.039 122.174 121.223 -0.146 0.000 2.591 67 L HA 0.152 4.486 4.340 -0.010 0.000 0.228 67 L C 1.874 178.609 176.870 -0.225 0.000 1.133 67 L CA 0.083 54.819 54.840 -0.174 0.000 0.880 67 L CB -0.709 41.188 42.059 -0.270 0.000 1.033 67 L HN 0.625 nan 8.230 nan 0.000 0.450 68 N N 0.486 119.075 118.700 -0.185 0.000 2.061 68 N HA -0.208 4.526 4.740 -0.010 0.000 0.193 68 N C 1.531 176.967 175.510 -0.123 0.000 1.030 68 N CA 1.520 54.474 53.050 -0.160 0.000 0.856 68 N CB -0.210 38.221 38.487 -0.093 0.000 1.023 68 N HN 0.242 nan 8.380 nan 0.000 0.424 69 N N -0.171 118.482 118.700 -0.078 0.000 2.188 69 N HA -0.091 4.643 4.740 -0.010 0.000 0.184 69 N C 1.437 176.913 175.510 -0.056 0.000 1.018 69 N CA 0.456 53.476 53.050 -0.049 0.000 0.858 69 N CB -0.505 37.977 38.487 -0.009 0.000 0.989 69 N HN 0.196 nan 8.380 nan 0.000 0.426 70 F N 1.561 121.354 119.950 -0.262 0.000 2.102 70 F HA -0.047 4.473 4.527 -0.010 0.000 0.298 70 F C 2.141 177.907 175.800 -0.057 0.000 1.105 70 F CA 1.185 59.028 58.000 -0.262 0.000 1.239 70 F CB -0.412 38.374 39.000 -0.356 0.000 0.991 70 F HN -0.061 nan 8.300 nan 0.000 0.474 71 M N -0.008 119.347 119.600 -0.408 0.000 2.106 71 M HA -0.179 4.295 4.480 -0.010 0.000 0.259 71 M C 2.421 178.769 176.300 0.080 0.000 1.068 71 M CA 1.940 56.997 55.300 -0.405 0.000 1.100 71 M CB -1.340 30.899 32.600 -0.602 0.000 1.351 71 M HN 0.299 nan 8.290 nan 0.000 0.404 72 G N -0.098 108.686 108.800 -0.026 0.000 2.509 72 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.218 72 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.218 72 G C 1.461 176.304 174.900 -0.095 0.000 1.124 72 G CA 0.342 45.432 45.100 -0.017 0.000 0.776 72 G HN 0.354 nan 8.290 nan 0.000 0.547 73 L N 0.036 121.168 121.223 -0.152 0.000 2.201 73 L HA 0.197 4.531 4.340 -0.010 0.000 0.212 73 L C 1.676 178.258 176.870 -0.480 0.000 1.105 73 L CA 0.606 55.262 54.840 -0.308 0.000 0.775 73 L CB -0.819 41.051 42.059 -0.315 0.000 0.913 73 L HN 0.447 nan 8.230 nan 0.000 0.440 74 G N -0.767 107.591 108.800 -0.737 0.000 2.710 74 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.668 74 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.668 74 G C 0.045 173.813 174.900 -1.888 0.000 1.320 74 G CA -0.062 44.294 45.100 -1.240 0.000 0.860 74 G HN 0.136 nan 8.290 nan 0.000 0.538 75 Q N -0.486 118.434 119.800 -1.466 0.000 2.124 75 Q HA -0.053 4.281 4.340 -0.010 0.000 0.202 75 Q C 3.201 178.944 176.000 -0.427 0.000 0.977 75 Q CA 2.396 57.653 55.803 -0.910 0.000 0.850 75 Q CB -0.263 28.246 28.738 -0.382 0.000 0.901 75 Q HN 1.034 nan 8.270 nan 0.000 0.429 76 A N 0.865 123.474 122.820 -0.352 0.000 1.902 76 A HA -0.150 4.164 4.320 -0.010 0.000 0.217 76 A C 2.249 179.776 177.584 -0.095 0.000 1.181 76 A CA 1.637 53.581 52.037 -0.154 0.000 0.623 76 A CB -0.732 18.193 19.000 -0.125 0.000 0.818 76 A HN 0.423 nan 8.150 nan 0.000 0.443 77 A N -0.965 121.734 122.820 -0.203 0.000 1.898 77 A HA -0.116 4.198 4.320 -0.010 0.000 0.216 77 A C 2.001 179.705 177.584 0.200 0.000 1.181 77 A CA 1.457 53.474 52.037 -0.034 0.000 0.620 77 A CB -0.804 18.113 19.000 -0.137 0.000 0.819 77 A HN 0.749 nan 8.150 nan 0.000 0.442 78 W N 0.393 121.703 121.300 0.016 0.000 2.358 78 W HA -0.064 4.590 4.660 -0.010 0.000 0.303 78 W C 2.094 178.721 176.519 0.181 0.000 1.208 78 W CA 1.111 58.499 57.345 0.073 0.000 1.274 78 W CB -1.047 28.359 29.460 -0.090 0.000 1.138 78 W HN 0.355 nan 8.180 nan 0.000 0.515 79 K N 0.251 120.843 120.400 0.319 0.000 2.057 79 K HA -0.191 4.123 4.320 -0.010 0.000 0.207 79 K C 1.918 178.657 176.600 0.233 0.000 1.049 79 K CA 1.613 58.044 56.287 0.240 0.000 0.931 79 K CB -0.412 32.180 32.500 0.154 0.000 0.714 79 K HN 0.149 nan 8.250 nan 0.000 0.440 80 E N 0.727 121.061 120.200 0.224 0.000 2.072 80 E HA -0.185 4.159 4.350 -0.010 0.000 0.191 80 E C 1.955 178.754 176.600 0.332 0.000 0.985 80 E CA 0.955 57.496 56.400 0.235 0.000 0.801 80 E CB -0.011 29.813 29.700 0.207 0.000 0.750 80 E HN 0.303 nan 8.360 nan 0.000 0.452 81 A N 1.566 124.636 122.820 0.417 0.000 1.883 81 A HA -0.233 4.081 4.320 -0.010 0.000 0.217 81 A C 2.208 180.075 177.584 0.472 0.000 1.186 81 A CA 1.749 54.078 52.037 0.487 0.000 0.624 81 A CB -0.618 18.693 19.000 0.518 0.000 0.822 81 A HN 0.236 nan 8.150 nan 0.000 0.444 82 R N -0.502 120.243 120.500 0.408 0.000 2.081 82 R HA -0.093 4.241 4.340 -0.010 0.000 0.235 82 R C 2.306 178.723 176.300 0.194 0.000 1.131 82 R CA 1.467 57.740 56.100 0.287 0.000 0.960 82 R CB -0.409 30.042 30.300 0.252 0.000 0.856 82 R HN 0.444 nan 8.270 nan 0.000 0.436 83 A N 0.005 122.937 122.820 0.187 0.000 1.902 83 A HA -0.121 4.193 4.320 -0.010 0.000 0.217 83 A C 2.199 179.848 177.584 0.109 0.000 1.181 83 A CA 1.839 53.952 52.037 0.127 0.000 0.623 83 A CB -0.547 18.524 19.000 0.119 0.000 0.818 83 A HN 0.418 nan 8.150 nan 0.000 0.443 84 S N -0.146 115.647 115.700 0.155 0.000 2.370 84 S HA -0.116 4.348 4.470 -0.010 0.000 0.226 84 S C 1.831 176.423 174.600 -0.013 0.000 1.033 84 S CA 1.542 59.780 58.200 0.063 0.000 1.011 84 S CB -0.454 62.802 63.200 0.092 0.000 0.852 84 S HN 0.505 nan 8.310 nan 0.000 0.457 85 L N 1.125 122.393 121.223 0.075 0.000 2.056 85 L HA -0.161 4.173 4.340 -0.010 0.000 0.207 85 L C 2.717 179.587 176.870 -0.001 0.000 1.078 85 L CA 1.205 56.055 54.840 0.017 0.000 0.749 85 L CB -0.519 41.587 42.059 0.079 0.000 0.901 85 L HN 0.336 nan 8.230 nan 0.000 0.433 86 Q N -0.321 119.492 119.800 0.021 0.000 2.084 86 Q HA -0.182 4.152 4.340 -0.010 0.000 0.202 86 Q C 2.028 178.031 176.000 0.005 0.000 0.978 86 Q CA 1.450 57.254 55.803 0.001 0.000 0.844 86 Q CB -0.121 28.623 28.738 0.011 0.000 0.898 86 Q HN 0.499 nan 8.270 nan 0.000 0.426 87 N N 0.470 119.177 118.700 0.012 0.000 2.142 87 N HA -0.096 4.638 4.740 -0.010 0.000 0.186 87 N C 1.817 177.340 175.510 0.023 0.000 1.023 87 N CA 0.960 54.018 53.050 0.013 0.000 0.852 87 N CB -0.146 38.345 38.487 0.007 0.000 0.998 87 N HN 0.219 nan 8.380 nan 0.000 0.424 88 L N 0.537 121.762 121.223 0.003 0.000 2.093 88 L HA -0.038 4.296 4.340 -0.010 0.000 0.208 88 L C 1.967 178.949 176.870 0.186 0.000 1.085 88 L CA 0.725 55.590 54.840 0.041 0.000 0.755 88 L CB -0.213 41.812 42.059 -0.057 0.000 0.904 88 L HN 0.093 nan 8.230 nan 0.000 0.435 89 L N -1.161 120.116 121.223 0.089 0.000 2.509 89 L HA 0.034 4.368 4.340 -0.010 0.000 0.222 89 L C 1.448 178.329 176.870 0.018 0.000 1.123 89 L CA -0.287 54.551 54.840 -0.004 0.000 0.856 89 L CB -0.003 41.975 42.059 -0.135 0.000 0.985 89 L HN 0.120 nan 8.230 nan 0.000 0.456 90 S N 0.124 115.875 115.700 0.085 0.000 2.563 90 S HA 0.112 4.576 4.470 -0.010 0.000 0.284 90 S C 1.406 176.117 174.600 0.186 0.000 1.331 90 S CA 0.216 58.462 58.200 0.078 0.000 1.047 90 S CB 1.434 64.663 63.200 0.048 0.000 0.859 90 S HN 0.298 nan 8.310 nan 0.000 0.514 91 A N 3.377 126.273 122.820 0.126 0.000 2.067 91 A HA 0.023 4.337 4.320 -0.010 0.000 0.219 91 A C 2.121 179.765 177.584 0.101 0.000 1.158 91 A CA 1.510 53.644 52.037 0.161 0.000 0.661 91 A CB -0.726 18.322 19.000 0.081 0.000 0.801 91 A HN 1.219 nan 8.150 nan 0.000 0.452 92 S N -1.265 114.473 115.700 0.063 0.000 2.556 92 S HA 0.189 4.653 4.470 -0.010 0.000 0.216 92 S C 0.375 174.985 174.600 0.017 0.000 0.970 92 S CA -0.439 57.777 58.200 0.027 0.000 0.912 92 S CB 0.115 63.325 63.200 0.017 0.000 0.790 92 S HN 0.418 nan 8.310 nan 0.000 0.504 93 Q N 0.733 120.555 119.800 0.036 0.000 2.256 93 Q HA 0.636 4.970 4.340 -0.010 0.000 0.257 93 Q C 0.617 176.596 176.000 -0.034 0.000 0.936 93 Q CA 0.027 55.838 55.803 0.012 0.000 0.903 93 Q CB 1.723 30.482 28.738 0.035 0.000 1.263 93 Q HN 0.328 nan 8.270 nan 0.000 0.440 94 A N 2.824 125.612 122.820 -0.055 0.000 2.030 94 A HA -0.087 4.227 4.320 -0.010 0.000 0.215 94 A C 1.913 179.432 177.584 -0.108 0.000 1.164 94 A CA 0.769 52.749 52.037 -0.095 0.000 0.697 94 A CB -0.015 18.945 19.000 -0.067 0.000 0.827 94 A HN 0.588 nan 8.150 nan 0.000 0.457 95 R N 0.103 120.560 120.500 -0.071 0.000 2.103 95 R HA -0.161 4.173 4.340 -0.010 0.000 0.234 95 R C 1.877 178.135 176.300 -0.069 0.000 1.132 95 R CA 2.295 58.358 56.100 -0.061 0.000 0.925 95 R CB -1.014 29.253 30.300 -0.055 0.000 0.842 95 R HN 0.420 nan 8.270 nan 0.000 0.430 96 L N 0.654 121.843 121.223 -0.056 0.000 2.095 96 L HA 0.089 4.423 4.340 -0.010 0.000 0.204 96 L C 2.440 179.222 176.870 -0.148 0.000 1.080 96 L CA 1.766 56.600 54.840 -0.010 0.000 0.759 96 L CB -0.704 41.432 42.059 0.128 0.000 0.914 96 L HN 0.270 nan 8.230 nan 0.000 0.439 97 R N -0.539 119.681 120.500 -0.467 0.000 2.103 97 R HA -0.184 4.150 4.340 -0.010 0.000 0.242 97 R C 0.926 176.956 176.300 -0.450 0.000 1.142 97 R CA 2.085 57.603 56.100 -0.969 0.000 0.960 97 R CB -0.188 29.515 30.300 -0.996 0.000 0.858 97 R HN 0.425 nan 8.270 nan 0.000 0.439 98 D N -0.273 119.975 120.400 -0.254 0.000 2.369 98 D HA -0.001 4.633 4.640 -0.010 0.000 0.211 98 D C -0.462 175.785 176.300 -0.089 0.000 1.077 98 D CA 0.225 54.133 54.000 -0.153 0.000 0.842 98 D CB 0.167 40.897 40.800 -0.117 0.000 0.947 98 D HN 0.132 nan 8.370 nan 0.000 0.509 99 D N 1.580 121.938 120.400 -0.070 0.000 2.453 99 D HA -0.003 4.631 4.640 -0.010 0.000 0.223 99 D C 1.281 177.579 176.300 -0.002 0.000 1.183 99 D CA -0.091 53.895 54.000 -0.023 0.000 0.933 99 D CB 0.640 41.439 40.800 -0.001 0.000 1.038 99 D HN -0.085 nan 8.370 nan 0.000 0.513 100 K N 2.896 123.292 120.400 -0.006 0.000 2.032 100 K HA -0.234 4.080 4.320 -0.010 0.000 0.209 100 K C 1.505 178.125 176.600 0.034 0.000 1.048 100 K CA 1.606 57.898 56.287 0.008 0.000 0.927 100 K CB 0.252 32.751 32.500 -0.001 0.000 0.712 100 K HN 0.350 nan 8.250 nan 0.000 0.441 101 E N 0.868 121.086 120.200 0.030 0.000 2.107 101 E HA -0.195 4.149 4.350 -0.010 0.000 0.191 101 E C 1.997 178.629 176.600 0.054 0.000 0.982 101 E CA 1.004 57.427 56.400 0.038 0.000 0.809 101 E CB -0.548 29.168 29.700 0.026 0.000 0.756 101 E HN 0.282 nan 8.360 nan 0.000 0.459 102 L N 0.861 122.118 121.223 0.057 0.000 2.027 102 L HA 0.017 4.351 4.340 -0.010 0.000 0.206 102 L C 2.647 179.572 176.870 0.091 0.000 1.074 102 L CA 2.059 56.943 54.840 0.073 0.000 0.745 102 L CB -0.600 41.506 42.059 0.078 0.000 0.898 102 L HN 0.163 nan 8.230 nan 0.000 0.433 103 R N -0.895 119.678 120.500 0.122 0.000 2.091 103 R HA -0.199 4.135 4.340 -0.010 0.000 0.238 103 R C 2.263 178.720 176.300 0.262 0.000 1.136 103 R CA 1.947 58.196 56.100 0.249 0.000 0.959 103 R CB -0.218 30.209 30.300 0.211 0.000 0.856 103 R HN 0.573 nan 8.270 nan 0.000 0.437 104 Q N -0.507 119.385 119.800 0.154 0.000 2.167 104 Q HA -0.138 4.196 4.340 -0.010 0.000 0.202 104 Q C 2.038 178.112 176.000 0.124 0.000 0.970 104 Q CA 1.303 57.185 55.803 0.132 0.000 0.855 104 Q CB 0.059 28.848 28.738 0.084 0.000 0.911 104 Q HN 0.371 nan 8.270 nan 0.000 0.438 105 R N -0.380 120.181 120.500 0.101 0.000 2.200 105 R HA 0.089 4.423 4.340 -0.010 0.000 0.208 105 R C 1.916 178.259 176.300 0.071 0.000 1.033 105 R CA 0.778 56.927 56.100 0.083 0.000 1.000 105 R CB 0.094 30.433 30.300 0.065 0.000 0.906 105 R HN 0.116 nan 8.270 nan 0.000 0.462 106 A N 0.384 123.228 122.820 0.040 0.000 2.030 106 A HA 0.142 4.456 4.320 -0.010 0.000 0.215 106 A C 0.367 177.814 177.584 -0.229 0.000 1.164 106 A CA 0.395 52.358 52.037 -0.123 0.000 0.697 106 A CB 0.250 19.085 19.000 -0.275 0.000 0.827 106 A HN 0.073 nan 8.150 nan 0.000 0.457 107 F N 0.622 120.606 119.950 0.057 0.000 2.444 107 F HA 0.500 5.021 4.527 -0.010 0.000 0.342 107 F C 0.656 176.472 175.800 0.027 0.000 1.121 107 F CA -0.098 57.916 58.000 0.023 0.000 0.997 107 F CB 2.100 41.115 39.000 0.025 0.000 1.130 107 F HN 0.086 nan 8.300 nan 0.000 0.454 108 T N -1.518 113.139 114.554 0.172 0.000 2.864 108 T HA 0.591 4.935 4.350 -0.010 0.000 0.289 108 T C -0.323 174.417 174.700 0.067 0.000 1.082 108 T CA -1.061 61.112 62.100 0.121 0.000 1.009 108 T CB 1.419 70.367 68.868 0.133 0.000 1.234 108 T HN 0.524 nan 8.240 nan 0.000 0.526 109 S N 0.255 115.990 115.700 0.059 0.000 2.545 109 S HA 0.201 4.665 4.470 -0.010 0.000 0.275 109 S C 1.110 175.726 174.600 0.027 0.000 1.299 109 S CA -0.607 57.614 58.200 0.035 0.000 1.048 109 S CB 0.923 64.148 63.200 0.042 0.000 0.938 109 S HN 0.795 nan 8.310 nan 0.000 0.496 110 Q N 2.351 122.158 119.800 0.011 0.000 2.135 110 Q HA -0.143 4.191 4.340 -0.010 0.000 0.204 110 Q C 2.363 178.410 176.000 0.078 0.000 0.981 110 Q CA 1.724 57.555 55.803 0.047 0.000 0.856 110 Q CB -0.554 28.209 28.738 0.042 0.000 0.902 110 Q HN 1.016 nan 8.270 nan 0.000 0.425 111 A N -0.073 122.786 122.820 0.066 0.000 2.178 111 A HA -0.091 4.223 4.320 -0.010 0.000 0.218 111 A C 1.842 179.467 177.584 0.068 0.000 1.157 111 A CA 1.310 53.388 52.037 0.067 0.000 0.689 111 A CB 0.022 19.054 19.000 0.054 0.000 0.787 111 A HN 0.192 nan 8.150 nan 0.000 0.465 112 S N -1.137 114.607 115.700 0.074 0.000 2.539 112 S HA 0.523 4.987 4.470 -0.010 0.000 0.221 112 S C 0.662 175.326 174.600 0.108 0.000 0.987 112 S CA 0.200 58.449 58.200 0.081 0.000 0.929 112 S CB 0.238 63.485 63.200 0.079 0.000 0.832 112 S HN 0.699 nan 8.310 nan 0.000 0.492 113 A N 1.456 124.350 122.820 0.124 0.000 2.295 113 A HA 0.665 4.979 4.320 -0.010 0.000 0.318 113 A C 0.029 177.695 177.584 0.137 0.000 1.134 113 A CA -0.320 51.828 52.037 0.183 0.000 0.827 113 A CB 0.460 19.591 19.000 0.218 0.000 1.136 113 A HN 0.165 nan 8.150 nan 0.000 0.493 114 T N 3.968 118.608 114.554 0.144 0.000 2.749 114 T HA 0.441 4.785 4.350 -0.010 0.000 0.287 114 T C 0.015 174.720 174.700 0.009 0.000 0.970 114 T CA -0.317 61.800 62.100 0.028 0.000 0.980 114 T CB 0.384 69.234 68.868 -0.029 0.000 0.924 114 T HN 0.523 nan 8.240 nan 0.000 0.456 115 M N 3.641 123.191 119.600 -0.082 0.000 2.314 115 M HA 0.391 4.865 4.480 -0.010 0.000 0.342 115 M C 0.394 176.547 176.300 -0.244 0.000 1.171 115 M CA -0.383 54.853 55.300 -0.107 0.000 1.098 115 M CB 0.581 33.071 32.600 -0.182 0.000 1.559 115 M HN 0.611 nan 8.290 nan 0.000 0.459 116 H N 1.017 120.036 119.070 -0.086 0.000 2.812 116 H HA 0.517 5.067 4.556 -0.010 0.000 0.355 116 H C -0.523 174.762 175.328 -0.073 0.000 1.207 116 H CA -1.028 54.981 56.048 -0.064 0.000 1.217 116 H CB 1.485 31.210 29.762 -0.062 0.000 1.874 116 H HN 0.498 nan 8.280 nan 0.000 0.581 117 L N 2.764 124.039 121.223 0.086 0.000 2.525 117 L HA -0.033 4.301 4.340 -0.010 0.000 0.278 117 L C -1.087 175.784 176.870 0.001 0.000 1.218 117 L CA -1.110 53.757 54.840 0.045 0.000 0.878 117 L CB 0.337 42.427 42.059 0.052 0.000 1.127 117 L HN 0.458 nan 8.230 nan 0.000 0.492 118 P HA 0.017 nan 4.420 nan 0.000 0.225 118 P C -0.085 177.074 177.300 -0.235 0.000 1.156 118 P CA 0.689 63.700 63.100 -0.148 0.000 0.787 118 P CB 0.490 32.074 31.700 -0.195 0.000 0.802 119 A N -1.263 121.430 122.820 -0.211 0.000 2.594 119 A HA 0.560 4.874 4.320 -0.010 0.000 0.291 119 A C -0.763 176.794 177.584 -0.046 0.000 1.105 119 A CA -0.377 51.544 52.037 -0.194 0.000 0.694 119 A CB 0.522 19.309 19.000 -0.354 0.000 1.291 119 A HN -0.177 nan 8.150 nan 0.000 0.410 120 T N 2.055 116.587 114.554 -0.036 0.000 2.738 120 T HA 0.360 4.704 4.350 -0.010 0.000 0.294 120 T C 0.060 174.786 174.700 0.043 0.000 0.914 120 T CA 0.518 62.621 62.100 0.005 0.000 1.052 120 T CB -0.746 68.115 68.868 -0.010 0.000 0.897 120 T HN 0.354 nan 8.240 nan 0.000 0.522 121 I N 3.544 124.162 120.570 0.080 0.000 2.294 121 I HA 0.196 4.360 4.170 -0.010 0.000 0.295 121 I C 1.692 177.856 176.117 0.079 0.000 1.098 121 I CA -0.277 61.093 61.300 0.116 0.000 1.277 121 I CB 0.762 38.843 38.000 0.135 0.000 1.434 121 I HN 0.765 nan 8.210 nan 0.000 0.498 122 G N 5.337 114.175 108.800 0.064 0.000 2.418 122 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.217 122 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.217 122 G C 0.417 175.345 174.900 0.047 0.000 1.158 122 G CA 0.618 45.742 45.100 0.042 0.000 0.771 122 G HN 0.537 nan 8.290 nan 0.000 0.545 123 D N -2.065 118.371 120.400 0.059 0.000 2.934 123 D HA 0.328 4.962 4.640 -0.010 0.000 0.230 123 D C -1.773 174.595 176.300 0.113 0.000 1.204 123 D CA -0.525 53.515 54.000 0.066 0.000 0.873 123 D CB 2.352 43.169 40.800 0.028 0.000 1.645 123 D HN 0.213 nan 8.370 nan 0.000 0.502 124 Y N 0.698 120.988 120.300 -0.018 0.000 2.364 124 Y HA 0.503 5.047 4.550 -0.010 0.000 0.340 124 Y C -1.087 174.766 175.900 -0.078 0.000 0.975 124 Y CA -0.268 57.793 58.100 -0.064 0.000 1.089 124 Y CB 1.671 40.091 38.460 -0.065 0.000 1.192 124 Y HN 0.111 nan 8.280 nan 0.000 0.454 125 T N 5.345 119.691 114.554 -0.346 0.000 2.861 125 T HA 0.195 4.539 4.350 -0.010 0.000 0.287 125 T C -1.763 172.487 174.700 -0.750 0.000 1.003 125 T CA -0.610 61.124 62.100 -0.611 0.000 0.977 125 T CB 1.304 70.031 68.868 -0.235 0.000 0.996 125 T HN 0.611 nan 8.240 nan 0.000 0.448 126 D N 1.520 121.267 120.400 -1.087 0.000 2.381 126 D HA 0.535 5.169 4.640 -0.010 0.000 0.235 126 D C -0.578 175.392 176.300 -0.550 0.000 1.068 126 D CA -0.409 53.184 54.000 -0.680 0.000 0.832 126 D CB 0.550 40.842 40.800 -0.846 0.000 1.101 126 D HN 0.211 nan 8.370 nan 0.000 0.515 127 F N 1.753 121.674 119.950 -0.048 0.000 2.251 127 F HA 0.341 4.863 4.527 -0.008 0.000 0.302 127 F C 0.299 176.273 175.800 0.290 0.000 1.143 127 F CA -0.405 57.641 58.000 0.078 0.000 1.104 127 F CB 0.535 39.596 39.000 0.101 0.000 1.516 127 F HN 0.311 nan 8.300 nan 0.000 0.511 128 Y N -0.242 120.297 120.300 0.398 0.000 2.779 128 Y HA 0.266 4.812 4.550 -0.008 0.000 0.271 128 Y C 0.341 176.601 175.900 0.599 0.000 0.940 128 Y CA -0.749 57.621 58.100 0.451 0.000 1.112 128 Y CB 0.083 38.811 38.460 0.447 0.000 1.200 128 Y HN 0.365 nan 8.280 nan 0.000 0.643 129 S N -0.804 115.207 115.700 0.518 0.000 2.556 129 S HA 0.069 4.533 4.470 -0.010 0.000 0.216 129 S C 0.654 175.614 174.600 0.600 0.000 0.970 129 S CA 0.139 58.659 58.200 0.534 0.000 0.912 129 S CB 0.167 63.605 63.200 0.396 0.000 0.790 129 S HN 0.344 nan 8.310 nan 0.000 0.504 130 S N 1.780 117.757 115.700 0.462 0.000 2.416 130 S HA 0.294 4.758 4.470 -0.010 0.000 0.287 130 S C 1.152 175.892 174.600 0.233 0.000 1.139 130 S CA -0.669 57.728 58.200 0.328 0.000 1.058 130 S CB 0.578 63.909 63.200 0.218 0.000 0.967 130 S HN 0.440 nan 8.310 nan 0.000 0.495 131 R N 3.131 123.739 120.500 0.182 0.000 2.081 131 R HA -0.125 4.209 4.340 -0.010 0.000 0.235 131 R C 2.011 178.093 176.300 -0.363 0.000 1.131 131 R CA 1.799 57.710 56.100 -0.314 0.000 0.960 131 R CB -0.226 29.930 30.300 -0.241 0.000 0.856 131 R HN 0.664 nan 8.270 nan 0.000 0.436 132 Q N -0.610 119.097 119.800 -0.156 0.000 2.172 132 Q HA -0.179 4.155 4.340 -0.010 0.000 0.200 132 Q C 1.697 177.560 176.000 -0.229 0.000 0.964 132 Q CA 1.974 57.673 55.803 -0.174 0.000 0.855 132 Q CB -0.188 28.504 28.738 -0.076 0.000 0.918 132 Q HN 0.545 nan 8.270 nan 0.000 0.444 133 H N -0.738 118.191 119.070 -0.234 0.000 2.299 133 H HA 0.044 4.593 4.556 -0.011 0.000 0.302 133 H C 1.632 176.760 175.328 -0.334 0.000 1.078 133 H CA 2.110 58.014 56.048 -0.240 0.000 1.323 133 H CB -0.284 29.404 29.762 -0.122 0.000 1.381 133 H HN 0.274 nan 8.280 nan 0.000 0.498 134 A N -0.515 121.945 122.820 -0.600 0.000 1.933 134 A HA -0.167 4.147 4.320 -0.010 0.000 0.218 134 A C 2.470 179.710 177.584 -0.573 0.000 1.175 134 A CA 2.023 53.580 52.037 -0.800 0.000 0.628 134 A CB -1.045 17.247 19.000 -1.181 0.000 0.814 134 A HN 0.591 nan 8.150 nan 0.000 0.444 135 T N 0.732 114.964 114.554 -0.537 0.000 2.708 135 T HA -0.138 4.205 4.350 -0.010 0.000 0.266 135 T C 1.866 176.424 174.700 -0.236 0.000 1.037 135 T CA 1.523 63.410 62.100 -0.355 0.000 1.146 135 T CB -0.403 68.280 68.868 -0.308 0.000 0.865 135 T HN 0.495 nan 8.240 nan 0.000 0.435 136 N N 0.915 119.449 118.700 -0.275 0.000 2.084 136 N HA -0.057 4.677 4.740 -0.010 0.000 0.190 136 N C 1.998 177.313 175.510 -0.324 0.000 1.030 136 N CA 0.741 53.661 53.050 -0.217 0.000 0.849 136 N CB -0.841 37.437 38.487 -0.347 0.000 1.012 136 N HN 0.185 nan 8.380 nan 0.000 0.423 137 V N 0.858 120.566 119.914 -0.343 0.000 2.332 137 V HA -0.178 3.936 4.120 -0.010 0.000 0.248 137 V C 2.414 178.517 176.094 0.016 0.000 1.055 137 V CA 2.066 64.282 62.300 -0.140 0.000 1.038 137 V CB -1.284 30.448 31.823 -0.151 0.000 0.651 137 V HN 0.363 nan 8.190 nan 0.000 0.450 138 G N -0.031 108.734 108.800 -0.058 0.000 2.446 138 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.217 138 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.217 138 G C 1.570 176.472 174.900 0.004 0.000 1.168 138 G CA 1.208 46.306 45.100 -0.004 0.000 0.771 138 G HN 0.499 nan 8.290 nan 0.000 0.551 139 I N 0.297 120.850 120.570 -0.027 0.000 2.163 139 I HA -0.211 3.953 4.170 -0.010 0.000 0.243 139 I C 2.958 179.047 176.117 -0.047 0.000 1.085 139 I CA 1.237 62.551 61.300 0.024 0.000 1.347 139 I CB -0.194 37.904 38.000 0.164 0.000 1.044 139 I HN 0.160 nan 8.210 nan 0.000 0.408 140 M N -0.821 118.634 119.600 -0.242 0.000 2.229 140 M HA -0.155 4.319 4.480 -0.010 0.000 0.264 140 M C 1.673 177.639 176.300 -0.558 0.000 1.063 140 M CA 2.027 57.003 55.300 -0.542 0.000 1.114 140 M CB -0.082 31.953 32.600 -0.940 0.000 1.387 140 M HN 0.156 nan 8.290 nan 0.000 0.420 141 F N -1.737 118.153 119.950 -0.099 0.000 2.712 141 F HA 0.179 4.701 4.527 -0.009 0.000 0.297 141 F C 2.019 177.816 175.800 -0.005 0.000 1.114 141 F CA 0.179 58.155 58.000 -0.040 0.000 1.305 141 F CB 0.309 39.295 39.000 -0.024 0.000 1.086 141 F HN -0.110 nan 8.300 nan 0.000 0.599 142 R N -0.328 120.252 120.500 0.133 0.000 2.453 142 R HA 0.413 4.747 4.340 -0.010 0.000 0.233 142 R C 0.288 176.619 176.300 0.052 0.000 0.895 142 R CA 0.452 56.608 56.100 0.093 0.000 1.028 142 R CB 1.157 31.511 30.300 0.089 0.000 1.255 142 R HN 0.212 nan 8.270 nan 0.000 0.571 143 G N 1.380 110.201 108.800 0.036 0.000 2.619 143 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.686 143 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.686 143 G C -0.155 174.764 174.900 0.031 0.000 1.256 143 G CA -0.558 44.562 45.100 0.033 0.000 0.826 143 G HN 0.055 nan 8.290 nan 0.000 0.619 144 K N 0.091 120.511 120.400 0.034 0.000 2.209 144 K HA -0.071 4.243 4.320 -0.010 0.000 0.204 144 K C 2.119 178.726 176.600 0.011 0.000 1.048 144 K CA 1.915 58.216 56.287 0.024 0.000 0.940 144 K CB -0.002 32.513 32.500 0.024 0.000 0.729 144 K HN 0.568 nan 8.250 nan 0.000 0.451 145 E N 0.353 120.562 120.200 0.015 0.000 2.347 145 E HA -0.031 4.312 4.350 -0.010 0.000 0.196 145 E C 0.433 177.042 176.600 0.015 0.000 1.008 145 E CA 0.628 57.036 56.400 0.013 0.000 0.852 145 E CB 0.170 29.880 29.700 0.017 0.000 0.783 145 E HN 0.200 nan 8.360 nan 0.000 0.505 146 N N -0.289 118.422 118.700 0.018 0.000 2.480 146 N HA 0.220 4.954 4.740 -0.010 0.000 0.281 146 N C 0.333 175.851 175.510 0.012 0.000 1.381 146 N CA 0.303 53.367 53.050 0.024 0.000 0.903 146 N CB 1.260 39.769 38.487 0.036 0.000 1.274 146 N HN 0.055 nan 8.380 nan 0.000 0.505 147 A N 0.464 123.276 122.820 -0.013 0.000 1.908 147 A HA -0.017 4.297 4.320 -0.010 0.000 0.218 147 A C 0.977 178.506 177.584 -0.092 0.000 1.181 147 A CA 1.022 53.028 52.037 -0.051 0.000 0.627 147 A CB -0.053 18.902 19.000 -0.075 0.000 0.818 147 A HN 0.267 nan 8.150 nan 0.000 0.445 148 L N 0.111 121.282 121.223 -0.086 0.000 2.329 148 L HA 0.424 4.757 4.340 -0.010 0.000 0.279 148 L C -0.436 176.462 176.870 0.047 0.000 1.014 148 L CA -0.786 54.004 54.840 -0.084 0.000 0.814 148 L CB 1.714 43.691 42.059 -0.138 0.000 1.257 148 L HN 0.232 nan 8.230 nan 0.000 0.424 149 L N 3.326 124.621 121.223 0.119 0.000 2.472 149 L HA 0.152 4.486 4.340 -0.010 0.000 0.260 149 L C -1.253 175.739 176.870 0.204 0.000 1.209 149 L CA -1.312 53.623 54.840 0.157 0.000 0.817 149 L CB 0.261 42.427 42.059 0.178 0.000 1.106 149 L HN 0.435 nan 8.230 nan 0.000 0.479 150 P HA -0.117 nan 4.420 nan 0.000 0.220 150 P C 0.591 178.073 177.300 0.304 0.000 1.148 150 P CA 1.030 64.254 63.100 0.207 0.000 0.803 150 P CB -0.045 31.742 31.700 0.145 0.000 0.782 151 N N -2.032 116.834 118.700 0.277 0.000 2.412 151 N HA -0.125 4.609 4.740 -0.010 0.000 0.184 151 N C 1.495 177.199 175.510 0.323 0.000 1.101 151 N CA 0.180 53.405 53.050 0.291 0.000 0.881 151 N CB -1.376 37.211 38.487 0.168 0.000 0.969 151 N HN 0.232 nan 8.380 nan 0.000 0.459 152 W N 1.085 122.495 121.300 0.184 0.000 2.388 152 W HA 0.180 4.833 4.660 -0.011 0.000 0.294 152 W C 1.230 177.921 176.519 0.286 0.000 1.212 152 W CA 0.859 58.318 57.345 0.191 0.000 1.271 152 W CB 0.036 29.578 29.460 0.137 0.000 1.126 152 W HN 0.016 nan 8.180 nan 0.000 0.535 153 L N -0.340 121.143 121.223 0.433 0.000 2.599 153 L HA -0.023 4.311 4.340 -0.010 0.000 0.230 153 L C 1.176 178.155 176.870 0.182 0.000 1.141 153 L CA 0.597 55.594 54.840 0.263 0.000 0.877 153 L CB -0.551 41.525 42.059 0.028 0.000 1.009 153 L HN 0.073 nan 8.230 nan 0.000 0.447 154 H N -0.952 118.347 119.070 0.382 0.000 2.729 154 H HA 0.298 4.848 4.556 -0.010 0.000 0.263 154 H C -0.403 174.958 175.328 0.055 0.000 0.961 154 H CA -0.097 56.116 56.048 0.274 0.000 1.217 154 H CB 0.694 30.549 29.762 0.155 0.000 1.447 154 H HN 0.095 nan 8.280 nan 0.000 0.496 155 L N -3.078 118.001 121.223 -0.240 0.000 2.518 155 L HA 0.514 4.848 4.340 -0.010 0.000 0.257 155 L C -2.993 172.942 176.870 -1.557 0.000 0.980 155 L CA -2.552 51.707 54.840 -0.968 0.000 0.837 155 L CB 1.701 43.396 42.059 -0.605 0.000 1.410 155 L HN -0.335 nan 8.230 nan 0.000 0.410 156 P HA 0.136 nan 4.420 nan 0.000 0.268 156 P C -0.106 176.916 177.300 -0.462 0.000 1.541 156 P CA -0.029 62.239 63.100 -1.386 0.000 1.093 156 P CB 0.739 31.799 31.700 -1.067 0.000 1.551 157 V N 3.516 123.215 119.914 -0.359 0.000 2.788 157 V HA 0.341 4.455 4.120 -0.010 0.000 0.307 157 V C 1.325 177.482 176.094 0.105 0.000 1.069 157 V CA 1.454 63.730 62.300 -0.041 0.000 1.173 157 V CB 0.235 32.106 31.823 0.080 0.000 0.925 157 V HN 0.826 nan 8.190 nan 0.000 0.492 158 G N 3.582 112.344 108.800 -0.064 0.000 2.608 158 G HA2 0.666 4.620 3.960 -0.010 0.000 0.291 158 G HA3 0.666 4.620 3.960 -0.010 0.000 0.291 158 G C -1.688 173.019 174.900 -0.321 0.000 1.425 158 G CA -0.513 44.387 45.100 -0.333 0.000 0.787 158 G HN 0.908 nan 8.290 nan 0.000 0.484 159 Y N -1.680 118.309 120.300 -0.518 0.000 2.581 159 Y HA 0.753 5.298 4.550 -0.009 0.000 0.345 159 Y C -0.367 175.214 175.900 -0.531 0.000 1.036 159 Y CA -1.515 56.288 58.100 -0.495 0.000 1.042 159 Y CB 0.763 39.045 38.460 -0.297 0.000 1.289 159 Y HN 0.669 nan 8.280 nan 0.000 0.471 160 H N 0.981 119.937 119.070 -0.190 0.000 2.886 160 H HA 0.465 5.014 4.556 -0.012 0.000 0.329 160 H C 0.489 175.683 175.328 -0.222 0.000 1.044 160 H CA 0.485 56.391 56.048 -0.236 0.000 1.456 160 H CB 0.944 30.665 29.762 -0.068 0.000 1.464 160 H HN 1.004 nan 8.280 nan 0.000 0.573 161 G N 1.437 109.999 108.800 -0.398 0.000 2.613 161 G HA2 0.367 4.321 3.960 -0.010 0.000 0.303 161 G HA3 0.367 4.321 3.960 -0.010 0.000 0.303 161 G C -0.643 174.294 174.900 0.063 0.000 1.312 161 G CA -0.983 43.915 45.100 -0.337 0.000 1.036 161 G HN 0.531 nan 8.290 nan 0.000 0.513 162 R N -0.346 120.294 120.500 0.234 0.000 2.207 162 R HA 0.541 4.875 4.340 -0.010 0.000 0.334 162 R C 0.992 177.443 176.300 0.251 0.000 1.013 162 R CA 0.398 56.616 56.100 0.197 0.000 0.858 162 R CB 0.907 31.274 30.300 0.112 0.000 1.094 162 R HN 0.425 nan 8.270 nan 0.000 0.457 163 A N 2.818 125.747 122.820 0.182 0.000 1.930 163 A HA -0.098 4.216 4.320 -0.010 0.000 0.215 163 A C 1.865 179.489 177.584 0.067 0.000 1.176 163 A CA 1.394 53.514 52.037 0.138 0.000 0.632 163 A CB -0.621 18.447 19.000 0.113 0.000 0.819 163 A HN 0.865 nan 8.150 nan 0.000 0.445 164 S N 0.757 116.491 115.700 0.057 0.000 2.400 164 S HA -0.150 4.314 4.470 -0.010 0.000 0.232 164 S C 1.713 176.325 174.600 0.020 0.000 1.025 164 S CA 1.755 59.975 58.200 0.034 0.000 0.993 164 S CB -0.773 62.445 63.200 0.030 0.000 0.808 164 S HN 0.878 nan 8.310 nan 0.000 0.478 165 S N 0.535 116.245 115.700 0.017 0.000 2.597 165 S HA 0.405 4.869 4.470 -0.010 0.000 0.224 165 S C 0.317 174.903 174.600 -0.023 0.000 0.955 165 S CA -0.712 57.487 58.200 -0.002 0.000 0.933 165 S CB -0.765 62.430 63.200 -0.009 0.000 0.788 165 S HN 0.520 nan 8.310 nan 0.000 0.488 166 I N 3.304 123.852 120.570 -0.038 0.000 2.517 166 I HA 0.222 4.386 4.170 -0.010 0.000 0.285 166 I C 0.084 176.189 176.117 -0.019 0.000 1.106 166 I CA -0.502 60.754 61.300 -0.074 0.000 1.402 166 I CB 0.768 38.684 38.000 -0.139 0.000 1.399 166 I HN 0.175 nan 8.210 nan 0.000 0.535 167 V N 4.963 124.878 119.914 0.002 0.000 2.914 167 V HA 0.556 4.670 4.120 -0.010 0.000 0.314 167 V C -0.221 175.895 176.094 0.037 0.000 1.084 167 V CA -0.910 61.403 62.300 0.021 0.000 0.963 167 V CB 1.850 33.685 31.823 0.021 0.000 1.025 167 V HN 0.413 nan 8.190 nan 0.000 0.432 168 V N 2.471 122.401 119.914 0.027 0.000 2.881 168 V HA 0.358 4.472 4.120 -0.010 0.000 0.303 168 V C 1.098 177.219 176.094 0.045 0.000 1.070 168 V CA 0.717 63.033 62.300 0.026 0.000 1.074 168 V CB 1.727 33.543 31.823 -0.011 0.000 1.012 168 V HN 1.383 nan 8.190 nan 0.000 0.482 169 S N 4.044 119.780 115.700 0.060 0.000 2.573 169 S HA 0.307 4.771 4.470 -0.010 0.000 0.297 169 S C 1.212 175.853 174.600 0.069 0.000 1.280 169 S CA 0.990 59.243 58.200 0.088 0.000 1.061 169 S CB -0.176 63.082 63.200 0.096 0.000 0.812 169 S HN 2.301 nan 8.310 nan 0.000 0.500 170 G N 3.195 112.049 108.800 0.090 0.000 2.194 170 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.236 170 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.236 170 G C 0.205 175.130 174.900 0.043 0.000 0.987 170 G CA 0.152 45.292 45.100 0.066 0.000 0.635 170 G HN 0.936 nan 8.290 nan 0.000 0.520 171 T N 3.930 118.508 114.554 0.040 0.000 2.834 171 T HA 0.479 4.823 4.350 -0.010 0.000 0.298 171 T C -2.004 172.685 174.700 -0.019 0.000 0.966 171 T CA -0.300 61.804 62.100 0.007 0.000 1.141 171 T CB 1.532 70.403 68.868 0.006 0.000 0.905 171 T HN 0.157 nan 8.240 nan 0.000 0.535 172 P HA 0.222 nan 4.420 nan 0.000 0.268 172 P C -0.648 176.568 177.300 -0.139 0.000 1.205 172 P CA -0.380 62.674 63.100 -0.078 0.000 0.771 172 P CB 0.402 32.071 31.700 -0.050 0.000 0.858 173 I N 2.794 123.215 120.570 -0.249 0.000 2.382 173 I HA 0.332 4.496 4.170 -0.010 0.000 0.286 173 I C 0.739 176.735 176.117 -0.201 0.000 1.002 173 I CA -0.693 60.415 61.300 -0.320 0.000 1.135 173 I CB 1.081 38.603 38.000 -0.798 0.000 1.288 173 I HN 0.319 nan 8.210 nan 0.000 0.448 174 R N 5.287 125.729 120.500 -0.096 0.000 2.340 174 R HA 0.213 4.546 4.340 -0.010 0.000 0.300 174 R C 0.440 176.669 176.300 -0.118 0.000 1.069 174 R CA -0.590 55.459 56.100 -0.086 0.000 0.984 174 R CB 0.797 31.064 30.300 -0.055 0.000 1.003 174 R HN 0.574 nan 8.270 nan 0.000 0.459 175 R N 5.958 126.370 120.500 -0.147 0.000 2.504 175 R HA 0.019 4.353 4.340 -0.010 0.000 0.291 175 R C -2.047 174.085 176.300 -0.280 0.000 0.974 175 R CA -0.792 55.175 56.100 -0.220 0.000 1.077 175 R CB 0.401 30.612 30.300 -0.149 0.000 0.926 175 R HN 0.434 nan 8.270 nan 0.000 0.407 176 P HA 0.094 nan 4.420 nan 0.000 0.284 176 P C -0.469 176.663 177.300 -0.279 0.000 1.253 176 P CA -0.283 62.580 63.100 -0.394 0.000 0.800 176 P CB 1.048 32.347 31.700 -0.668 0.000 0.961 177 M N 1.399 120.884 119.600 -0.192 0.000 2.247 177 M HA 0.607 5.081 4.480 -0.010 0.000 0.326 177 M C 1.017 177.232 176.300 -0.142 0.000 1.134 177 M CA 0.240 55.402 55.300 -0.229 0.000 1.136 177 M CB 0.604 33.090 32.600 -0.189 0.000 1.454 177 M HN 0.718 nan 8.290 nan 0.000 0.467 178 G N 1.195 109.881 108.800 -0.191 0.000 2.348 178 G HA2 0.388 4.342 3.960 -0.010 0.000 0.296 178 G HA3 0.388 4.342 3.960 -0.010 0.000 0.296 178 G C -2.020 172.924 174.900 0.073 0.000 1.258 178 G CA -0.744 44.380 45.100 0.039 0.000 0.868 178 G HN 0.736 nan 8.290 nan 0.000 0.488 179 Q N -0.802 119.113 119.800 0.191 0.000 2.266 179 Q HA 0.805 5.139 4.340 -0.010 0.000 0.261 179 Q C -0.266 175.854 176.000 0.200 0.000 0.985 179 Q CA -0.967 54.961 55.803 0.208 0.000 0.873 179 Q CB 2.335 31.256 28.738 0.305 0.000 1.306 179 Q HN 0.778 nan 8.270 nan 0.000 0.447 180 M N 0.238 119.845 119.600 0.012 0.000 2.618 180 M HA 0.546 5.020 4.480 -0.010 0.000 0.281 180 M C -1.470 174.577 176.300 -0.422 0.000 1.267 180 M CA -0.813 54.426 55.300 -0.101 0.000 0.845 180 M CB 2.103 34.660 32.600 -0.072 0.000 1.732 180 M HN 0.879 nan 8.290 nan 0.000 0.461 181 R N 1.744 121.955 120.500 -0.482 0.000 2.547 181 R HA 0.417 4.751 4.340 -0.010 0.000 0.280 181 R C -2.027 174.104 176.300 -0.282 0.000 1.630 181 R CA -1.134 54.611 56.100 -0.591 0.000 1.470 181 R CB 1.039 30.655 30.300 -1.141 0.000 1.178 181 R HN 0.556 nan 8.270 nan 0.000 0.591 182 P HA -0.026 nan 4.420 nan 0.000 0.222 182 P C -0.260 176.983 177.300 -0.094 0.000 1.153 182 P CA 0.778 63.811 63.100 -0.112 0.000 0.798 182 P CB 0.342 31.986 31.700 -0.093 0.000 0.796 183 D N -0.171 120.156 120.400 -0.121 0.000 2.481 183 D HA 0.106 4.739 4.640 -0.010 0.000 0.246 183 D C 0.572 176.805 176.300 -0.111 0.000 1.109 183 D CA -0.521 53.425 54.000 -0.090 0.000 0.845 183 D CB 0.559 41.314 40.800 -0.074 0.000 1.160 183 D HN -0.301 nan 8.370 nan 0.000 0.534 184 N N 1.132 119.788 118.700 -0.073 0.000 2.520 184 N HA -0.113 4.621 4.740 -0.010 0.000 0.185 184 N C 1.281 176.765 175.510 -0.042 0.000 1.068 184 N CA 0.498 53.512 53.050 -0.059 0.000 0.911 184 N CB 0.237 38.719 38.487 -0.007 0.000 0.961 184 N HN 0.437 nan 8.380 nan 0.000 0.446 185 S N -1.243 114.434 115.700 -0.039 0.000 2.575 185 S HA 0.195 4.659 4.470 -0.010 0.000 0.215 185 S C 0.573 175.152 174.600 -0.036 0.000 0.966 185 S CA 0.021 58.206 58.200 -0.026 0.000 0.911 185 S CB 0.587 63.777 63.200 -0.017 0.000 0.780 185 S HN -0.113 nan 8.310 nan 0.000 0.514 186 K N 1.481 121.843 120.400 -0.063 0.000 2.400 186 K HA 0.601 4.914 4.320 -0.010 0.000 0.246 186 K C -3.221 173.319 176.600 -0.100 0.000 0.995 186 K CA -2.402 53.846 56.287 -0.066 0.000 0.840 186 K CB 0.908 33.368 32.500 -0.066 0.000 1.293 186 K HN -0.054 nan 8.250 nan 0.000 0.445 187 P HA 0.122 nan 4.420 nan 0.000 0.270 187 P C -2.296 174.905 177.300 -0.165 0.000 1.223 187 P CA -0.793 62.259 63.100 -0.080 0.000 0.785 187 P CB -0.305 31.381 31.700 -0.023 0.000 0.923 188 P HA 0.019 nan 4.420 nan 0.000 0.271 188 P C -0.688 176.536 177.300 -0.126 0.000 1.233 188 P CA 0.147 63.045 63.100 -0.337 0.000 0.789 188 P CB 0.374 31.867 31.700 -0.345 0.000 0.951 189 V N -1.316 118.530 119.914 -0.114 0.000 3.046 189 V HA 0.556 4.670 4.120 -0.010 0.000 0.316 189 V C -1.012 175.120 176.094 0.064 0.000 1.104 189 V CA -1.160 61.131 62.300 -0.015 0.000 1.006 189 V CB 1.719 33.514 31.823 -0.046 0.000 1.058 189 V HN 0.529 nan 8.190 nan 0.000 0.440 190 Y N 1.344 121.631 120.300 -0.022 0.000 2.341 190 Y HA 0.874 5.418 4.550 -0.010 0.000 0.337 190 Y C 0.206 176.094 175.900 -0.021 0.000 1.014 190 Y CA 0.550 58.645 58.100 -0.008 0.000 1.111 190 Y CB 1.327 39.790 38.460 0.005 0.000 1.194 190 Y HN 1.353 nan 8.280 nan 0.000 0.462 191 G N 2.454 110.833 108.800 -0.701 0.000 2.342 191 G HA2 0.486 4.440 3.960 -0.010 0.000 0.297 191 G HA3 0.486 4.440 3.960 -0.010 0.000 0.297 191 G C -1.806 172.813 174.900 -0.468 0.000 1.313 191 G CA -0.553 44.218 45.100 -0.548 0.000 0.830 191 G HN 0.915 nan 8.290 nan 0.000 0.506 192 A N -0.634 122.002 122.820 -0.305 0.000 2.477 192 A HA 0.480 4.794 4.320 -0.010 0.000 0.246 192 A C 1.139 178.605 177.584 -0.197 0.000 1.078 192 A CA 0.517 52.413 52.037 -0.235 0.000 0.770 192 A CB -0.160 18.740 19.000 -0.166 0.000 1.011 192 A HN 2.247 nan 8.150 nan 0.000 0.494 193 C N 3.390 122.567 119.300 -0.205 0.000 2.378 193 C HA 0.034 4.488 4.460 -0.010 0.000 0.395 193 C C 1.569 176.473 174.990 -0.143 0.000 1.476 193 C CA 0.230 59.139 59.018 -0.181 0.000 1.541 193 C CB -1.001 26.599 27.740 -0.233 0.000 2.524 193 C HN 0.923 nan 8.230 nan 0.000 0.595 194 R N 3.362 123.780 120.500 -0.136 0.000 2.282 194 R HA 0.212 4.546 4.340 -0.010 0.000 0.195 194 R C -0.037 176.170 176.300 -0.156 0.000 0.909 194 R CA 0.403 56.435 56.100 -0.113 0.000 1.039 194 R CB 0.072 30.313 30.300 -0.098 0.000 1.015 194 R HN 0.679 nan 8.270 nan 0.000 0.513 195 L N 2.426 123.489 121.223 -0.266 0.000 2.599 195 L HA 0.334 4.668 4.340 -0.010 0.000 0.241 195 L C -0.938 175.746 176.870 -0.310 0.000 1.207 195 L CA -0.688 53.798 54.840 -0.589 0.000 0.987 195 L CB 0.944 42.470 42.059 -0.888 0.000 1.318 195 L HN -0.047 nan 8.230 nan 0.000 0.458 196 L N 1.418 122.630 121.223 -0.018 0.000 2.305 196 L HA 0.558 4.892 4.340 -0.010 0.000 0.281 196 L C -0.470 176.636 176.870 0.393 0.000 1.085 196 L CA 0.648 55.588 54.840 0.166 0.000 0.813 196 L CB 1.070 43.210 42.059 0.135 0.000 1.157 196 L HN 0.260 nan 8.230 nan 0.000 0.436 197 D N 3.044 123.707 120.400 0.438 0.000 2.552 197 D HA 0.535 5.168 4.640 -0.010 0.000 0.239 197 D C -0.866 175.649 176.300 0.358 0.000 1.139 197 D CA -0.477 53.790 54.000 0.445 0.000 0.914 197 D CB 1.774 42.855 40.800 0.469 0.000 1.461 197 D HN 0.488 nan 8.370 nan 0.000 0.462 198 M N -0.172 119.534 119.600 0.176 0.000 2.444 198 M HA 0.653 5.127 4.480 -0.010 0.000 0.319 198 M C -0.670 175.599 176.300 -0.052 0.000 1.183 198 M CA 0.011 55.251 55.300 -0.099 0.000 1.032 198 M CB 1.516 33.977 32.600 -0.232 0.000 1.569 198 M HN 0.038 nan 8.290 nan 0.000 0.468 199 E N 1.635 121.744 120.200 -0.151 0.000 2.244 199 E HA 0.389 4.733 4.350 -0.010 0.000 0.260 199 E C -1.767 174.760 176.600 -0.122 0.000 0.884 199 E CA -0.886 55.465 56.400 -0.081 0.000 0.777 199 E CB 2.222 31.907 29.700 -0.026 0.000 1.197 199 E HN 0.759 nan 8.360 nan 0.000 0.416 200 L N 3.654 124.831 121.223 -0.077 0.000 2.433 200 L HA 0.201 4.535 4.340 -0.010 0.000 0.275 200 L C -0.544 176.314 176.870 -0.021 0.000 1.128 200 L CA 0.912 55.717 54.840 -0.058 0.000 0.875 200 L CB -0.031 42.022 42.059 -0.009 0.000 1.171 200 L HN 0.496 nan 8.230 nan 0.000 0.463 201 E N 4.962 125.146 120.200 -0.027 0.000 2.433 201 E HA 0.565 4.909 4.350 -0.010 0.000 0.273 201 E C -1.199 175.389 176.600 -0.021 0.000 0.950 201 E CA -0.972 55.446 56.400 0.030 0.000 0.796 201 E CB 2.140 31.866 29.700 0.042 0.000 1.330 201 E HN 0.550 nan 8.360 nan 0.000 0.455 202 M N 0.534 120.137 119.600 0.005 0.000 2.690 202 M HA 0.768 5.242 4.480 -0.010 0.000 0.302 202 M C -1.030 175.240 176.300 -0.050 0.000 1.234 202 M CA -0.809 54.388 55.300 -0.172 0.000 0.853 202 M CB 2.327 34.568 32.600 -0.599 0.000 1.748 202 M HN 0.649 nan 8.290 nan 0.000 0.469 203 A N 1.318 124.085 122.820 -0.088 0.000 2.539 203 A HA 0.900 5.214 4.320 -0.010 0.000 0.296 203 A C -1.619 175.958 177.584 -0.012 0.000 1.073 203 A CA -0.639 51.365 52.037 -0.054 0.000 0.700 203 A CB 1.302 20.200 19.000 -0.170 0.000 1.296 203 A HN 0.779 nan 8.150 nan 0.000 0.405 204 F N -0.840 119.079 119.950 -0.053 0.000 2.522 204 F HA 0.877 5.398 4.527 -0.009 0.000 0.324 204 F C -1.147 174.604 175.800 -0.081 0.000 1.077 204 F CA -1.536 56.464 58.000 0.001 0.000 0.944 204 F CB 0.915 39.992 39.000 0.129 0.000 1.175 204 F HN 0.352 nan 8.300 nan 0.000 0.468 205 F N 2.013 122.167 119.950 0.339 0.000 2.394 205 F HA 0.523 5.045 4.527 -0.010 0.000 0.340 205 F C 0.146 176.143 175.800 0.328 0.000 1.105 205 F CA -0.949 57.181 58.000 0.215 0.000 1.124 205 F CB 1.592 40.677 39.000 0.142 0.000 1.145 205 F HN 0.300 nan 8.300 nan 0.000 0.505 206 V N 3.583 123.741 119.914 0.406 0.000 2.686 206 V HA 0.290 4.404 4.120 -0.010 0.000 0.295 206 V C 0.805 177.092 176.094 0.322 0.000 1.055 206 V CA 0.121 62.652 62.300 0.384 0.000 1.050 206 V CB 0.821 32.798 31.823 0.257 0.000 0.984 206 V HN 0.977 nan 8.190 nan 0.000 0.482 207 G N 5.474 114.527 108.800 0.421 0.000 3.311 207 G HA2 0.295 4.249 3.960 -0.010 0.000 0.169 207 G HA3 0.295 4.249 3.960 -0.010 0.000 0.169 207 G C -2.479 172.593 174.900 0.287 0.000 1.852 207 G CA -0.583 44.806 45.100 0.482 0.000 1.010 207 G HN 0.611 nan 8.290 nan 0.000 0.530 208 P HA 0.217 nan 4.420 nan 0.000 0.266 208 P C 0.454 177.908 177.300 0.257 0.000 1.195 208 P CA 0.081 63.241 63.100 0.099 0.000 0.768 208 P CB 0.735 32.386 31.700 -0.082 0.000 0.838 209 G N 2.389 111.288 108.800 0.166 0.000 2.588 209 G HA2 0.227 4.181 3.960 -0.010 0.000 0.278 209 G HA3 0.227 4.181 3.960 -0.010 0.000 0.278 209 G C -0.319 174.676 174.900 0.158 0.000 1.307 209 G CA -0.555 44.636 45.100 0.153 0.000 1.016 209 G HN 0.666 nan 8.290 nan 0.000 0.503 210 N N -0.632 118.105 118.700 0.062 0.000 2.384 210 N HA 0.252 4.986 4.740 -0.010 0.000 0.301 210 N C -0.447 175.094 175.510 0.052 0.000 1.133 210 N CA -0.798 52.273 53.050 0.035 0.000 0.853 210 N CB 1.797 40.255 38.487 -0.048 0.000 1.241 210 N HN 0.355 nan 8.380 nan 0.000 0.502 211 R N 0.303 120.835 120.500 0.052 0.000 2.590 211 R HA 0.066 4.400 4.340 -0.010 0.000 0.274 211 R C -0.117 176.241 176.300 0.097 0.000 1.061 211 R CA -0.411 55.735 56.100 0.078 0.000 1.081 211 R CB 0.189 30.525 30.300 0.060 0.000 0.984 211 R HN 0.566 nan 8.270 nan 0.000 0.448 212 F N 1.892 121.837 119.950 -0.007 0.000 2.549 212 F HA -0.039 4.481 4.527 -0.011 0.000 0.400 212 F C 1.274 177.068 175.800 -0.011 0.000 1.011 212 F CA 1.926 59.920 58.000 -0.010 0.000 1.148 212 F CB 0.103 39.097 39.000 -0.010 0.000 0.993 212 F HN 0.854 nan 8.300 nan 0.000 0.540 213 G N 3.939 112.413 108.800 -0.544 0.000 2.175 213 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.244 213 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.244 213 G C -0.032 174.741 174.900 -0.211 0.000 0.982 213 G CA 0.073 44.896 45.100 -0.461 0.000 0.641 213 G HN 0.633 nan 8.290 nan 0.000 0.527 214 E N 1.492 121.614 120.200 -0.129 0.000 2.141 214 E HA 0.396 4.740 4.350 -0.010 0.000 0.259 214 E C -2.612 173.949 176.600 -0.066 0.000 0.883 214 E CA -2.004 54.350 56.400 -0.075 0.000 0.744 214 E CB 2.052 31.731 29.700 -0.035 0.000 1.150 214 E HN 0.156 nan 8.360 nan 0.000 0.420 215 P HA 0.025 nan 4.420 nan 0.000 0.269 215 P C -0.419 176.851 177.300 -0.049 0.000 1.215 215 P CA 0.141 63.208 63.100 -0.056 0.000 0.780 215 P CB 0.658 32.327 31.700 -0.052 0.000 0.898 216 I N 3.913 124.445 120.570 -0.063 0.000 2.297 216 I HA 0.226 4.390 4.170 -0.010 0.000 0.291 216 I C -1.884 174.216 176.117 -0.030 0.000 1.033 216 I CA -2.397 58.849 61.300 -0.089 0.000 1.253 216 I CB 0.980 38.843 38.000 -0.229 0.000 1.396 216 I HN 0.170 nan 8.210 nan 0.000 0.476 217 P HA 0.072 nan 4.420 nan 0.000 0.269 217 P C 0.946 178.224 177.300 -0.038 0.000 1.209 217 P CA -0.075 63.026 63.100 0.002 0.000 0.776 217 P CB 1.345 33.049 31.700 0.006 0.000 0.876 218 I N 2.211 122.744 120.570 -0.060 0.000 2.335 218 I HA -0.302 3.862 4.170 -0.010 0.000 0.251 218 I C 1.999 177.869 176.117 -0.410 0.000 1.129 218 I CA 2.032 63.225 61.300 -0.178 0.000 1.402 218 I CB -0.094 37.813 38.000 -0.155 0.000 1.069 218 I HN 0.394 nan 8.210 nan 0.000 0.424 219 S N 0.153 115.620 115.700 -0.389 0.000 2.442 219 S HA -0.116 4.348 4.470 -0.010 0.000 0.236 219 S C 1.702 176.290 174.600 -0.021 0.000 1.007 219 S CA 0.688 58.675 58.200 -0.354 0.000 0.965 219 S CB -0.228 62.948 63.200 -0.040 0.000 0.773 219 S HN 0.400 nan 8.310 nan 0.000 0.504 220 K N 0.782 121.181 120.400 -0.001 0.000 2.358 220 K HA 0.457 4.771 4.320 -0.010 0.000 0.197 220 K C 1.978 178.610 176.600 0.053 0.000 1.025 220 K CA 0.651 56.962 56.287 0.041 0.000 1.104 220 K CB -0.182 32.356 32.500 0.064 0.000 0.855 220 K HN 0.422 nan 8.250 nan 0.000 0.531 221 A N 2.375 125.212 122.820 0.029 0.000 1.940 221 A HA -0.219 4.095 4.320 -0.010 0.000 0.219 221 A C 2.025 179.634 177.584 0.041 0.000 1.176 221 A CA 1.697 53.754 52.037 0.034 0.000 0.631 221 A CB -0.921 18.046 19.000 -0.053 0.000 0.814 221 A HN 0.502 nan 8.150 nan 0.000 0.446 222 H N -0.368 118.655 119.070 -0.079 0.000 2.489 222 H HA -0.046 4.504 4.556 -0.010 0.000 0.293 222 H C 1.301 176.697 175.328 0.112 0.000 1.066 222 H CA 1.412 57.421 56.048 -0.065 0.000 1.305 222 H CB -0.529 29.186 29.762 -0.078 0.000 1.386 222 H HN 0.645 nan 8.280 nan 0.000 0.551 223 E N 0.464 120.311 120.200 -0.588 0.000 2.265 223 E HA -0.126 4.218 4.350 -0.010 0.000 0.196 223 E C 1.043 177.521 176.600 -0.204 0.000 0.996 223 E CA 0.609 56.744 56.400 -0.442 0.000 0.832 223 E CB -0.025 29.349 29.700 -0.542 0.000 0.756 223 E HN 0.767 nan 8.360 nan 0.000 0.491 224 H N -0.734 118.384 119.070 0.080 0.000 2.594 224 H HA 0.240 4.790 4.556 -0.010 0.000 0.279 224 H C 0.191 175.736 175.328 0.361 0.000 1.042 224 H CA 0.046 56.229 56.048 0.226 0.000 1.177 224 H CB 0.765 30.611 29.762 0.141 0.000 1.524 224 H HN 0.042 nan 8.280 nan 0.000 0.537 225 I N 1.309 122.129 120.570 0.415 0.000 2.328 225 I HA -0.021 4.143 4.170 -0.010 0.000 0.287 225 I C 0.678 176.942 176.117 0.245 0.000 1.012 225 I CA -0.426 61.070 61.300 0.327 0.000 1.195 225 I CB 0.949 39.007 38.000 0.097 0.000 1.350 225 I HN 0.028 nan 8.210 nan 0.000 0.464 226 F N 6.113 126.046 119.950 -0.027 0.000 2.179 226 F HA 0.379 4.900 4.527 -0.010 0.000 0.292 226 F C 1.123 176.753 175.800 -0.283 0.000 1.089 226 F CA 1.008 58.651 58.000 -0.595 0.000 1.295 226 F CB 0.383 39.031 39.000 -0.587 0.000 1.041 226 F HN 0.417 nan 8.300 nan 0.000 0.487 227 G N -0.118 108.743 108.800 0.103 0.000 2.322 227 G HA2 0.399 4.353 3.960 -0.010 0.000 0.295 227 G HA3 0.399 4.353 3.960 -0.010 0.000 0.295 227 G C -1.759 173.345 174.900 0.340 0.000 1.369 227 G CA -0.894 44.246 45.100 0.066 0.000 0.821 227 G HN 0.066 nan 8.290 nan 0.000 0.536 228 M N -0.021 119.758 119.600 0.299 0.000 2.644 228 M HA 0.724 5.198 4.480 -0.010 0.000 0.304 228 M C -0.110 176.450 176.300 0.434 0.000 1.215 228 M CA -1.116 54.373 55.300 0.315 0.000 0.871 228 M CB 2.564 35.274 32.600 0.183 0.000 1.740 228 M HN 0.884 nan 8.290 nan 0.000 0.464 229 V N -0.467 119.612 119.914 0.275 0.000 3.130 229 V HA 0.667 4.781 4.120 -0.010 0.000 0.310 229 V C -0.889 175.223 176.094 0.030 0.000 1.158 229 V CA -1.142 61.327 62.300 0.282 0.000 1.029 229 V CB 1.792 33.781 31.823 0.277 0.000 1.057 229 V HN 0.820 nan 8.190 nan 0.000 0.436 230 L N 2.275 123.518 121.223 0.034 0.000 2.418 230 L HA 0.660 4.994 4.340 -0.010 0.000 0.265 230 L C -0.012 176.828 176.870 -0.050 0.000 1.143 230 L CA -0.137 54.654 54.840 -0.082 0.000 0.809 230 L CB 1.300 43.336 42.059 -0.039 0.000 1.124 230 L HN 0.824 nan 8.230 nan 0.000 0.456 231 M N 2.789 122.337 119.600 -0.086 0.000 2.433 231 M HA 0.386 4.860 4.480 -0.010 0.000 0.290 231 M C -1.667 174.547 176.300 -0.145 0.000 1.173 231 M CA -0.569 54.672 55.300 -0.099 0.000 0.905 231 M CB 2.177 34.714 32.600 -0.105 0.000 1.692 231 M HN 0.484 nan 8.290 nan 0.000 0.462 232 N N 2.935 121.505 118.700 -0.217 0.000 2.518 232 N HA 0.216 4.950 4.740 -0.010 0.000 0.254 232 N C -1.804 173.433 175.510 -0.454 0.000 0.979 232 N CA -0.193 52.596 53.050 -0.434 0.000 0.930 232 N CB 1.209 39.250 38.487 -0.744 0.000 1.152 232 N HN 0.681 nan 8.380 nan 0.000 0.505 233 D N 3.779 124.020 120.400 -0.265 0.000 2.483 233 D HA 0.103 4.737 4.640 -0.010 0.000 0.220 233 D C -0.326 175.920 176.300 -0.090 0.000 1.173 233 D CA -0.313 53.620 54.000 -0.111 0.000 0.964 233 D CB -0.175 40.649 40.800 0.041 0.000 1.046 233 D HN 0.342 nan 8.370 nan 0.000 0.517 234 W N 2.378 123.633 121.300 -0.076 0.000 2.231 234 W HA 0.178 4.832 4.660 -0.011 0.000 0.341 234 W C 0.610 177.128 176.519 -0.001 0.000 1.298 234 W CA -0.257 57.072 57.345 -0.027 0.000 1.266 234 W CB 0.542 29.944 29.460 -0.097 0.000 1.172 234 W HN 0.113 nan 8.180 nan 0.000 0.568 235 S N 1.593 117.593 115.700 0.499 0.000 2.571 235 S HA 0.669 5.133 4.470 -0.010 0.000 0.284 235 S C -0.690 174.186 174.600 0.460 0.000 1.128 235 S CA -0.920 57.534 58.200 0.423 0.000 0.970 235 S CB 1.639 64.990 63.200 0.251 0.000 1.039 235 S HN 0.539 nan 8.310 nan 0.000 0.485 236 A N 3.230 126.296 122.820 0.411 0.000 2.444 236 A HA 0.403 4.716 4.320 -0.010 0.000 0.332 236 A C 1.180 178.786 177.584 0.037 0.000 1.430 236 A CA -0.587 51.516 52.037 0.111 0.000 0.975 236 A CB 0.123 19.076 19.000 -0.078 0.000 1.147 236 A HN 0.785 nan 8.150 nan 0.000 0.524 237 R N 1.459 121.939 120.500 -0.033 0.000 2.115 237 R HA -0.109 4.225 4.340 -0.010 0.000 0.226 237 R C 0.901 177.162 176.300 -0.066 0.000 1.100 237 R CA 1.563 57.626 56.100 -0.061 0.000 0.980 237 R CB -0.082 30.157 30.300 -0.102 0.000 0.875 237 R HN 0.866 nan 8.270 nan 0.000 0.445 238 D N 0.916 121.263 120.400 -0.088 0.000 2.144 238 D HA -0.137 4.497 4.640 -0.010 0.000 0.200 238 D C 1.967 178.290 176.300 0.039 0.000 0.978 238 D CA 0.887 54.864 54.000 -0.037 0.000 0.833 238 D CB -0.540 40.211 40.800 -0.082 0.000 0.961 238 D HN 0.217 nan 8.370 nan 0.000 0.470 239 I N 0.396 120.983 120.570 0.029 0.000 2.202 239 I HA -0.260 3.904 4.170 -0.010 0.000 0.242 239 I C 2.882 179.077 176.117 0.129 0.000 1.091 239 I CA 1.122 62.481 61.300 0.097 0.000 1.368 239 I CB -0.360 37.671 38.000 0.052 0.000 1.058 239 I HN 0.028 nan 8.210 nan 0.000 0.410 240 Q N 0.648 120.486 119.800 0.063 0.000 2.061 240 Q HA -0.331 4.003 4.340 -0.010 0.000 0.204 240 Q C 2.239 178.264 176.000 0.043 0.000 0.984 240 Q CA 2.083 57.893 55.803 0.013 0.000 0.846 240 Q CB -0.069 28.605 28.738 -0.107 0.000 0.902 240 Q HN 0.335 nan 8.270 nan 0.000 0.421 241 Q N -0.047 119.772 119.800 0.032 0.000 2.135 241 Q HA -0.188 4.146 4.340 -0.010 0.000 0.204 241 Q C 1.472 177.687 176.000 0.358 0.000 0.981 241 Q CA 2.003 57.884 55.803 0.131 0.000 0.856 241 Q CB -0.630 28.163 28.738 0.092 0.000 0.902 241 Q HN 0.679 nan 8.270 nan 0.000 0.425 242 W N 0.954 122.310 121.300 0.093 0.000 2.476 242 W HA -0.092 4.561 4.660 -0.011 0.000 0.281 242 W C 1.302 177.870 176.519 0.082 0.000 1.230 242 W CA 1.387 58.777 57.345 0.075 0.000 1.287 242 W CB 0.215 29.703 29.460 0.046 0.000 1.108 242 W HN 0.447 nan 8.180 nan 0.000 0.567 243 E N -0.024 120.190 120.200 0.023 0.000 2.340 243 E HA -0.218 4.126 4.350 -0.010 0.000 0.194 243 E C 1.798 178.351 176.600 -0.078 0.000 0.996 243 E CA 0.737 57.057 56.400 -0.133 0.000 0.869 243 E CB -1.337 28.385 29.700 0.036 0.000 0.835 243 E HN 0.522 nan 8.360 nan 0.000 0.493 244 Y N 0.441 120.655 120.300 -0.144 0.000 2.523 244 Y HA 0.348 4.893 4.550 -0.009 0.000 0.279 244 Y C 0.317 176.118 175.900 -0.165 0.000 1.139 244 Y CA -0.481 57.529 58.100 -0.149 0.000 1.296 244 Y CB 0.324 38.691 38.460 -0.156 0.000 1.045 244 Y HN -0.242 nan 8.280 nan 0.000 0.538 245 V N 4.729 124.207 119.914 -0.726 0.000 2.432 245 V HA 0.201 4.315 4.120 -0.010 0.000 0.275 245 V C -1.405 174.477 176.094 -0.353 0.000 1.043 245 V CA -1.118 60.829 62.300 -0.588 0.000 0.925 245 V CB 1.253 32.734 31.823 -0.570 0.000 0.985 245 V HN 0.315 nan 8.190 nan 0.000 0.466 246 P HA 0.299 nan 4.420 nan 0.000 0.282 246 P C 0.598 177.773 177.300 -0.208 0.000 1.327 246 P CA 0.092 63.041 63.100 -0.251 0.000 0.949 246 P CB 0.638 32.230 31.700 -0.180 0.000 1.445 247 L N -1.067 120.036 121.223 -0.200 0.000 2.640 247 L HA 0.445 4.779 4.340 -0.010 0.000 0.230 247 L C 1.000 177.788 176.870 -0.137 0.000 1.123 247 L CA 0.390 55.133 54.840 -0.161 0.000 0.900 247 L CB -0.272 41.677 42.059 -0.184 0.000 1.146 247 L HN 0.109 nan 8.230 nan 0.000 0.484 248 G N 0.399 109.126 108.800 -0.122 0.000 2.525 248 G HA2 -0.116 3.838 3.960 -0.010 0.000 0.685 248 G HA3 -0.116 3.838 3.960 -0.010 0.000 0.685 248 G C -2.993 171.870 174.900 -0.061 0.000 1.290 248 G CA -1.249 43.794 45.100 -0.095 0.000 0.915 248 G HN -0.121 nan 8.290 nan 0.000 0.548 249 P HA 0.492 nan 4.420 nan 0.000 0.265 249 P C -0.155 177.170 177.300 0.042 0.000 1.193 249 P CA 0.138 63.123 63.100 -0.192 0.000 0.765 249 P CB 0.605 31.990 31.700 -0.525 0.000 0.823 250 F N 2.001 121.925 119.950 -0.043 0.000 1.952 250 F HA 0.235 4.758 4.527 -0.007 0.000 0.219 250 F C 1.429 177.278 175.800 0.083 0.000 1.272 250 F CA 0.157 58.171 58.000 0.024 0.000 1.255 250 F CB -0.618 38.388 39.000 0.010 0.000 1.971 250 F HN -0.003 nan 8.300 nan 0.000 0.130 251 L N 0.888 122.066 121.223 -0.075 0.000 2.275 251 L HA 0.014 4.348 4.340 -0.010 0.000 0.215 251 L C 2.248 179.202 176.870 0.140 0.000 1.119 251 L CA 1.224 56.019 54.840 -0.074 0.000 0.790 251 L CB -1.215 40.844 42.059 -0.000 0.000 0.919 251 L HN 0.599 nan 8.230 nan 0.000 0.443 252 G N -0.381 108.513 108.800 0.156 0.000 2.559 252 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.216 252 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.216 252 G C 1.737 176.823 174.900 0.311 0.000 1.126 252 G CA 0.411 45.639 45.100 0.213 0.000 0.778 252 G HN 0.175 nan 8.290 nan 0.000 0.543 253 K N 0.161 120.676 120.400 0.190 0.000 2.436 253 K HA 0.075 4.389 4.320 -0.010 0.000 0.198 253 K C 2.348 178.912 176.600 -0.060 0.000 1.174 253 K CA 0.859 57.200 56.287 0.091 0.000 0.951 253 K CB 0.347 32.938 32.500 0.151 0.000 1.040 253 K HN 0.342 nan 8.250 nan 0.000 0.536 254 S N 0.903 116.608 115.700 0.009 0.000 2.593 254 S HA -0.009 4.455 4.470 -0.010 0.000 0.217 254 S C 1.579 176.162 174.600 -0.028 0.000 0.966 254 S CA -0.309 57.869 58.200 -0.037 0.000 0.914 254 S CB -0.753 62.380 63.200 -0.112 0.000 0.776 254 S HN 0.301 nan 8.310 nan 0.000 0.523 255 F N 0.894 120.848 119.950 0.007 0.000 2.748 255 F HA 0.601 5.121 4.527 -0.012 0.000 0.299 255 F C 0.787 176.589 175.800 0.003 0.000 1.154 255 F CA -0.155 57.841 58.000 -0.008 0.000 1.446 255 F CB -0.534 38.454 39.000 -0.020 0.000 1.112 255 F HN 0.309 nan 8.300 nan 0.000 0.584 256 G N -0.355 108.131 108.800 -0.524 0.000 2.380 256 G HA2 0.417 4.371 3.960 -0.010 0.000 0.305 256 G HA3 0.417 4.371 3.960 -0.010 0.000 0.305 256 G C -1.581 173.260 174.900 -0.099 0.000 1.672 256 G CA -0.750 44.193 45.100 -0.261 0.000 0.904 256 G HN 0.056 nan 8.290 nan 0.000 0.686 257 T N 1.645 116.225 114.554 0.044 0.000 3.011 257 T HA 0.634 4.978 4.350 -0.010 0.000 0.303 257 T C -0.200 174.548 174.700 0.081 0.000 0.997 257 T CA -0.390 61.753 62.100 0.071 0.000 1.007 257 T CB 1.731 70.530 68.868 -0.114 0.000 1.017 257 T HN 0.569 nan 8.240 nan 0.000 0.443 258 T N 4.399 119.048 114.554 0.157 0.000 2.829 258 T HA 0.712 5.056 4.350 -0.010 0.000 0.282 258 T C 0.278 174.991 174.700 0.022 0.000 0.990 258 T CA -0.619 61.571 62.100 0.149 0.000 1.028 258 T CB 0.353 69.423 68.868 0.336 0.000 0.951 258 T HN 0.627 nan 8.240 nan 0.000 0.460 259 I N -0.399 120.188 120.570 0.027 0.000 2.740 259 I HA 0.733 4.897 4.170 -0.010 0.000 0.303 259 I C 0.360 176.525 176.117 0.079 0.000 1.044 259 I CA -1.142 60.176 61.300 0.029 0.000 1.064 259 I CB 2.064 40.079 38.000 0.025 0.000 1.249 259 I HN 0.593 nan 8.210 nan 0.000 0.433 260 S N 3.273 119.038 115.700 0.109 0.000 2.584 260 S HA 0.350 4.814 4.470 -0.010 0.000 0.270 260 S C -1.719 172.968 174.600 0.145 0.000 1.346 260 S CA -0.716 57.576 58.200 0.153 0.000 1.018 260 S CB 0.537 63.873 63.200 0.228 0.000 0.899 260 S HN 0.716 nan 8.310 nan 0.000 0.542 261 P HA 0.136 nan 4.420 nan 0.000 0.228 261 P C -0.446 176.784 177.300 -0.116 0.000 1.166 261 P CA 0.377 63.421 63.100 -0.094 0.000 0.812 261 P CB 0.041 31.556 31.700 -0.308 0.000 0.857 262 W N 1.184 122.584 121.300 0.167 0.000 2.387 262 W HA 0.291 4.945 4.660 -0.010 0.000 0.310 262 W C -0.146 176.485 176.519 0.185 0.000 1.181 262 W CA -0.706 56.722 57.345 0.138 0.000 1.333 262 W CB 0.859 30.387 29.460 0.114 0.000 1.286 262 W HN -0.356 nan 8.180 nan 0.000 0.455 263 V N 5.840 126.023 119.914 0.448 0.000 2.372 263 V HA 0.072 4.185 4.120 -0.010 0.000 0.261 263 V C 0.223 176.498 176.094 0.302 0.000 1.055 263 V CA -0.810 61.745 62.300 0.425 0.000 0.930 263 V CB 0.259 32.369 31.823 0.478 0.000 1.031 263 V HN 0.233 nan 8.190 nan 0.000 0.479 264 V N 9.372 129.367 119.914 0.135 0.000 2.427 264 V HA 0.205 4.319 4.120 -0.010 0.000 0.268 264 V C -1.629 174.425 176.094 -0.067 0.000 1.046 264 V CA -1.374 60.869 62.300 -0.095 0.000 0.970 264 V CB 1.071 32.584 31.823 -0.516 0.000 1.001 264 V HN 0.721 nan 8.190 nan 0.000 0.476 265 P HA 0.136 nan 4.420 nan 0.000 0.271 265 P C 0.786 177.982 177.300 -0.174 0.000 1.218 265 P CA -0.363 62.579 63.100 -0.265 0.000 0.780 265 P CB 0.747 32.342 31.700 -0.175 0.000 0.901 266 M N 1.011 120.499 119.600 -0.188 0.000 2.202 266 M HA -0.130 4.344 4.480 -0.010 0.000 0.262 266 M C 1.134 177.437 176.300 0.004 0.000 1.063 266 M CA 1.715 56.961 55.300 -0.090 0.000 1.097 266 M CB -1.701 30.912 32.600 0.022 0.000 1.382 266 M HN 0.354 nan 8.290 nan 0.000 0.413 267 D N 0.643 121.067 120.400 0.040 0.000 2.182 267 D HA -0.088 4.546 4.640 -0.010 0.000 0.201 267 D C 1.935 178.282 176.300 0.079 0.000 0.986 267 D CA 1.590 55.643 54.000 0.088 0.000 0.847 267 D CB -0.127 40.739 40.800 0.109 0.000 0.942 267 D HN 0.384 nan 8.370 nan 0.000 0.467 268 A N -0.035 122.814 122.820 0.049 0.000 2.066 268 A HA -0.018 4.296 4.320 -0.010 0.000 0.218 268 A C 2.174 179.876 177.584 0.196 0.000 1.157 268 A CA 0.606 52.694 52.037 0.085 0.000 0.670 268 A CB -0.320 18.685 19.000 0.009 0.000 0.804 268 A HN 0.227 nan 8.150 nan 0.000 0.453 269 L N -1.038 120.272 121.223 0.146 0.000 2.554 269 L HA 0.052 4.386 4.340 -0.010 0.000 0.225 269 L C 2.024 179.142 176.870 0.414 0.000 1.104 269 L CA -0.145 54.850 54.840 0.259 0.000 0.866 269 L CB -0.193 41.785 42.059 -0.135 0.000 1.047 269 L HN 0.226 nan 8.230 nan 0.000 0.468 270 M N 0.042 119.807 119.600 0.275 0.000 2.279 270 M HA -0.074 4.400 4.480 -0.010 0.000 0.264 270 M C -0.406 175.950 176.300 0.093 0.000 1.062 270 M CA 1.456 56.910 55.300 0.257 0.000 1.099 270 M CB -2.006 30.696 32.600 0.170 0.000 1.394 270 M HN 0.021 nan 8.290 nan 0.000 0.426 271 P HA -0.072 nan 4.420 nan 0.000 0.230 271 P C 0.704 177.644 177.300 -0.600 0.000 1.158 271 P CA 1.081 63.946 63.100 -0.392 0.000 0.769 271 P CB -0.207 31.134 31.700 -0.598 0.000 0.807 272 F N -2.311 117.718 119.950 0.132 0.000 2.647 272 F HA 0.165 4.686 4.527 -0.010 0.000 0.300 272 F C 1.006 176.845 175.800 0.065 0.000 1.106 272 F CA -0.502 57.564 58.000 0.111 0.000 1.313 272 F CB 0.041 39.134 39.000 0.156 0.000 1.007 272 F HN -0.318 nan 8.300 nan 0.000 0.536 273 V N 2.592 122.527 119.914 0.036 0.000 2.715 273 V HA 0.409 4.523 4.120 -0.010 0.000 0.299 273 V C 0.043 176.013 176.094 -0.206 0.000 1.054 273 V CA -0.268 61.852 62.300 -0.300 0.000 1.077 273 V CB 1.225 32.820 31.823 -0.379 0.000 0.972 273 V HN 0.071 nan 8.190 nan 0.000 0.484 274 V N 4.422 124.178 119.914 -0.263 0.000 3.141 274 V HA 0.767 4.881 4.120 -0.010 0.000 0.312 274 V C -2.718 173.266 176.094 -0.184 0.000 1.157 274 V CA -2.380 59.821 62.300 -0.165 0.000 1.041 274 V CB 1.828 33.583 31.823 -0.114 0.000 1.071 274 V HN 0.736 nan 8.190 nan 0.000 0.441 275 P HA 0.131 nan 4.420 nan 0.000 0.267 275 P C -0.696 176.519 177.300 -0.141 0.000 1.200 275 P CA 0.096 63.120 63.100 -0.127 0.000 0.772 275 P CB 0.172 31.812 31.700 -0.099 0.000 0.855 276 N N 2.660 121.274 118.700 -0.143 0.000 2.492 276 N HA 0.155 4.889 4.740 -0.010 0.000 0.260 276 N C -2.131 173.271 175.510 -0.179 0.000 1.215 276 N CA -1.086 51.867 53.050 -0.163 0.000 0.923 276 N CB -1.015 37.377 38.487 -0.159 0.000 1.092 276 N HN 0.301 nan 8.380 nan 0.000 0.448 277 P HA -0.003 nan 4.420 nan 0.000 0.264 277 P C -0.204 176.921 177.300 -0.292 0.000 1.183 277 P CA 0.186 63.161 63.100 -0.208 0.000 0.763 277 P CB 0.456 32.037 31.700 -0.199 0.000 0.807 278 K N 2.987 123.270 120.400 -0.194 0.000 2.350 278 K HA 0.126 4.440 4.320 -0.010 0.000 0.279 278 K C 0.321 176.767 176.600 -0.257 0.000 1.027 278 K CA 0.241 56.413 56.287 -0.191 0.000 0.969 278 K CB 0.310 32.749 32.500 -0.101 0.000 0.954 278 K HN 0.493 nan 8.250 nan 0.000 0.474 279 Q N 1.556 121.171 119.800 -0.310 0.000 2.307 279 Q HA 0.270 4.604 4.340 -0.010 0.000 0.262 279 Q C -0.974 174.970 176.000 -0.092 0.000 0.961 279 Q CA -0.590 55.016 55.803 -0.328 0.000 0.882 279 Q CB 1.688 30.078 28.738 -0.579 0.000 1.264 279 Q HN 0.362 nan 8.270 nan 0.000 0.446 280 D N 3.414 123.837 120.400 0.038 0.000 2.736 280 D HA 0.305 4.939 4.640 -0.010 0.000 0.243 280 D C -2.447 173.878 176.300 0.041 0.000 1.304 280 D CA -1.581 52.435 54.000 0.028 0.000 0.934 280 D CB 1.539 42.353 40.800 0.024 0.000 1.382 280 D HN 0.210 nan 8.370 nan 0.000 0.571 281 P HA 0.250 nan 4.420 nan 0.000 0.274 281 P C -0.406 176.903 177.300 0.015 0.000 1.237 281 P CA -0.574 62.542 63.100 0.026 0.000 0.793 281 P CB 0.716 32.454 31.700 0.065 0.000 0.977 282 K N 2.144 122.557 120.400 0.022 0.000 2.401 282 K HA 0.212 4.526 4.320 -0.010 0.000 0.278 282 K C -1.757 174.875 176.600 0.054 0.000 1.018 282 K CA -1.256 55.033 56.287 0.003 0.000 0.981 282 K CB -0.437 32.063 32.500 0.001 0.000 0.933 282 K HN 0.463 nan 8.250 nan 0.000 0.477 283 P HA 0.091 nan 4.420 nan 0.000 0.272 283 P C 0.143 177.501 177.300 0.097 0.000 1.230 283 P CA -0.343 62.826 63.100 0.114 0.000 0.788 283 P CB 0.562 32.327 31.700 0.108 0.000 0.949 284 L N 2.569 123.870 121.223 0.130 0.000 2.492 284 L HA -0.041 4.293 4.340 -0.010 0.000 0.280 284 L C -0.908 176.024 176.870 0.102 0.000 1.240 284 L CA -0.970 53.962 54.840 0.153 0.000 0.831 284 L CB -0.574 41.657 42.059 0.286 0.000 1.100 284 L HN 0.335 nan 8.230 nan 0.000 0.505 285 P HA -0.233 nan 4.420 nan 0.000 0.216 285 P C 1.229 178.611 177.300 0.137 0.000 1.150 285 P CA 1.483 64.655 63.100 0.120 0.000 0.843 285 P CB -0.088 31.686 31.700 0.123 0.000 0.787 286 Y N -1.251 119.088 120.300 0.066 0.000 2.483 286 Y HA 0.007 4.551 4.550 -0.010 0.000 0.291 286 Y C 1.382 177.325 175.900 0.071 0.000 1.143 286 Y CA 0.804 58.938 58.100 0.058 0.000 1.289 286 Y CB -1.301 37.191 38.460 0.053 0.000 0.983 286 Y HN -0.133 nan 8.280 nan 0.000 0.556 287 L N 0.290 121.254 121.223 -0.433 0.000 2.769 287 L HA 0.236 4.570 4.340 -0.010 0.000 0.240 287 L C 0.034 176.859 176.870 -0.074 0.000 1.163 287 L CA -0.440 54.206 54.840 -0.323 0.000 0.962 287 L CB 0.507 42.329 42.059 -0.395 0.000 1.258 287 L HN 0.330 nan 8.230 nan 0.000 0.513 288 C N 0.531 119.823 119.300 -0.013 0.000 2.264 288 C HA 0.651 5.105 4.460 -0.010 0.000 0.324 288 C C -0.405 174.657 174.990 0.121 0.000 1.267 288 C CA -0.220 58.818 59.018 0.033 0.000 1.618 288 C CB -0.519 27.239 27.740 0.030 0.000 2.278 288 C HN 0.460 nan 8.230 nan 0.000 0.499 289 H N 2.080 121.127 119.070 -0.039 0.000 3.046 289 H HA 0.369 4.919 4.556 -0.010 0.000 0.363 289 H C 0.530 175.831 175.328 -0.044 0.000 1.203 289 H CA 0.288 56.317 56.048 -0.032 0.000 1.169 289 H CB 2.129 31.874 29.762 -0.028 0.000 1.851 289 H HN 0.541 nan 8.280 nan 0.000 0.546 290 S N 2.169 117.611 115.700 -0.430 0.000 2.548 290 S HA 0.004 4.468 4.470 -0.010 0.000 0.215 290 S C 0.754 175.191 174.600 -0.271 0.000 0.976 290 S CA -0.215 57.814 58.200 -0.284 0.000 0.908 290 S CB -0.018 63.044 63.200 -0.230 0.000 0.781 290 S HN 0.655 nan 8.310 nan 0.000 0.519 291 Q N 3.002 122.580 119.800 -0.369 0.000 2.255 291 Q HA 0.180 4.514 4.340 -0.010 0.000 0.280 291 Q C -2.580 173.406 176.000 -0.024 0.000 1.068 291 Q CA -1.902 53.815 55.803 -0.143 0.000 0.911 291 Q CB 0.264 28.983 28.738 -0.031 0.000 1.157 291 Q HN 0.172 nan 8.270 nan 0.000 0.380 292 P HA -0.085 nan 4.420 nan 0.000 0.263 292 P C -1.393 175.911 177.300 0.007 0.000 1.195 292 P CA 0.647 63.710 63.100 -0.061 0.000 0.762 292 P CB 0.148 31.781 31.700 -0.111 0.000 0.799 293 Y N 1.198 121.360 120.300 -0.230 0.000 3.034 293 Y HA 0.183 4.727 4.550 -0.010 0.000 0.235 293 Y C -0.600 175.117 175.900 -0.305 0.000 0.928 293 Y CA -0.000 57.957 58.100 -0.238 0.000 1.130 293 Y CB 0.453 38.928 38.460 0.026 0.000 1.239 293 Y HN 0.165 nan 8.280 nan 0.000 0.667 294 T N 1.384 115.624 114.554 -0.524 0.000 2.856 294 T HA 0.582 4.926 4.350 -0.010 0.000 0.283 294 T C -1.151 173.184 174.700 -0.609 0.000 1.008 294 T CA -0.213 61.661 62.100 -0.376 0.000 0.997 294 T CB 1.084 69.816 68.868 -0.226 0.000 0.992 294 T HN 0.035 nan 8.240 nan 0.000 0.454 295 F N 1.359 121.326 119.950 0.029 0.000 2.529 295 F HA 0.342 4.863 4.527 -0.010 0.000 0.320 295 F C 0.305 176.163 175.800 0.096 0.000 1.118 295 F CA -1.210 56.855 58.000 0.109 0.000 0.915 295 F CB 1.464 40.588 39.000 0.206 0.000 1.161 295 F HN 0.392 nan 8.300 nan 0.000 0.445 296 D N 4.544 125.079 120.400 0.225 0.000 2.470 296 D HA 0.279 4.913 4.640 -0.010 0.000 0.226 296 D C -0.606 175.725 176.300 0.052 0.000 1.196 296 D CA 0.249 54.309 54.000 0.100 0.000 0.979 296 D CB -0.122 40.733 40.800 0.092 0.000 1.059 296 D HN 0.369 nan 8.370 nan 0.000 0.515 297 I N 3.045 123.641 120.570 0.044 0.000 2.382 297 I HA 0.203 4.367 4.170 -0.010 0.000 0.285 297 I C 0.239 176.283 176.117 -0.122 0.000 1.007 297 I CA -0.962 60.301 61.300 -0.061 0.000 1.142 297 I CB 1.137 39.111 38.000 -0.044 0.000 1.289 297 I HN 0.038 nan 8.210 nan 0.000 0.453 298 N N 7.653 126.197 118.700 -0.260 0.000 2.483 298 N HA 0.353 5.087 4.740 -0.010 0.000 0.264 298 N C -0.740 174.689 175.510 -0.134 0.000 1.197 298 N CA 0.200 53.113 53.050 -0.229 0.000 0.927 298 N CB 1.492 39.728 38.487 -0.417 0.000 1.065 298 N HN 0.432 nan 8.380 nan 0.000 0.461 299 L N 0.617 121.812 121.223 -0.046 0.000 2.370 299 L HA 0.470 4.804 4.340 -0.010 0.000 0.266 299 L C 0.092 176.974 176.870 0.020 0.000 1.002 299 L CA -0.579 54.251 54.840 -0.017 0.000 0.818 299 L CB 2.091 44.146 42.059 -0.006 0.000 1.325 299 L HN 0.394 nan 8.230 nan 0.000 0.418 300 S N 1.105 116.822 115.700 0.027 0.000 2.546 300 S HA 0.808 5.272 4.470 -0.010 0.000 0.274 300 S C -1.334 173.281 174.600 0.025 0.000 1.121 300 S CA -0.460 57.760 58.200 0.034 0.000 0.887 300 S CB 1.971 65.198 63.200 0.045 0.000 1.094 300 S HN 0.253 nan 8.310 nan 0.000 0.474 301 V N 3.741 123.669 119.914 0.024 0.000 2.531 301 V HA 0.692 4.806 4.120 -0.010 0.000 0.301 301 V C -0.045 176.065 176.094 0.027 0.000 1.034 301 V CA -0.732 61.579 62.300 0.019 0.000 0.865 301 V CB 1.515 33.344 31.823 0.010 0.000 0.995 301 V HN 0.933 nan 8.190 nan 0.000 0.424 302 S N 5.210 120.930 115.700 0.033 0.000 2.578 302 S HA 0.891 5.355 4.470 -0.010 0.000 0.301 302 S C -0.933 173.699 174.600 0.053 0.000 1.091 302 S CA -0.730 57.494 58.200 0.040 0.000 1.032 302 S CB 2.114 65.338 63.200 0.041 0.000 1.064 302 S HN 0.748 nan 8.310 nan 0.000 0.508 303 L N 1.358 122.613 121.223 0.054 0.000 2.385 303 L HA 0.698 5.032 4.340 -0.010 0.000 0.273 303 L C -1.026 175.881 176.870 0.062 0.000 0.990 303 L CA -0.495 54.387 54.840 0.069 0.000 0.821 303 L CB 1.798 43.898 42.059 0.067 0.000 1.279 303 L HN 0.938 nan 8.230 nan 0.000 0.412 304 K N 3.459 123.901 120.400 0.070 0.000 2.507 304 K HA 0.592 4.906 4.320 -0.010 0.000 0.252 304 K C -0.462 176.175 176.600 0.061 0.000 0.943 304 K CA -0.587 55.735 56.287 0.058 0.000 0.808 304 K CB 1.803 34.335 32.500 0.053 0.000 1.142 304 K HN 0.771 nan 8.250 nan 0.000 0.426 305 G N 2.566 111.397 108.800 0.051 0.000 2.476 305 G HA2 0.120 4.074 3.960 -0.010 0.000 0.269 305 G HA3 0.120 4.074 3.960 -0.010 0.000 0.269 305 G C -0.530 174.394 174.900 0.041 0.000 1.195 305 G CA -0.542 44.587 45.100 0.049 0.000 0.843 305 G HN 0.773 nan 8.290 nan 0.000 0.545 306 E N 0.262 120.485 120.200 0.038 0.000 2.442 306 E HA 0.371 4.715 4.350 -0.010 0.000 0.262 306 E C 1.142 177.758 176.600 0.026 0.000 1.004 306 E CA 0.064 56.482 56.400 0.030 0.000 0.928 306 E CB 0.551 30.267 29.700 0.026 0.000 0.937 306 E HN 1.150 nan 8.360 nan 0.000 0.446 307 G N 3.440 112.254 108.800 0.023 0.000 3.079 307 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.214 307 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.214 307 G C 0.356 175.269 174.900 0.021 0.000 1.335 307 G CA 0.079 45.192 45.100 0.021 0.000 0.822 307 G HN 0.580 nan 8.290 nan 0.000 0.545 308 M N 2.367 121.981 119.600 0.024 0.000 2.240 308 M HA 0.259 4.733 4.480 -0.010 0.000 0.346 308 M C 1.998 178.312 176.300 0.023 0.000 1.236 308 M CA 0.900 56.214 55.300 0.024 0.000 0.986 308 M CB 0.965 33.582 32.600 0.028 0.000 1.786 308 M HN 0.682 nan 8.290 nan 0.000 0.457 309 S N 1.616 117.328 115.700 0.020 0.000 2.425 309 S HA 0.049 4.513 4.470 -0.010 0.000 0.225 309 S C 0.490 175.102 174.600 0.021 0.000 1.024 309 S CA 0.302 58.513 58.200 0.019 0.000 0.951 309 S CB 0.366 63.575 63.200 0.016 0.000 0.796 309 S HN 0.730 nan 8.310 nan 0.000 0.498 310 Q N 0.548 120.361 119.800 0.021 0.000 2.394 310 Q HA 0.752 5.086 4.340 -0.010 0.000 0.273 310 Q C -0.894 175.121 176.000 0.026 0.000 1.089 310 Q CA -0.605 55.211 55.803 0.022 0.000 0.812 310 Q CB 1.884 30.632 28.738 0.017 0.000 1.353 310 Q HN 0.362 nan 8.270 nan 0.000 0.438 311 A N 0.951 123.789 122.820 0.029 0.000 2.371 311 A HA 0.680 4.994 4.320 -0.010 0.000 0.257 311 A C -0.291 177.310 177.584 0.028 0.000 1.089 311 A CA 0.058 52.115 52.037 0.033 0.000 0.794 311 A CB 0.307 19.331 19.000 0.039 0.000 1.029 311 A HN 0.688 nan 8.150 nan 0.000 0.488 312 A N 1.595 124.432 122.820 0.029 0.000 2.305 312 A HA 0.624 4.938 4.320 -0.010 0.000 0.322 312 A C 0.330 177.928 177.584 0.023 0.000 1.187 312 A CA -0.375 51.676 52.037 0.022 0.000 0.825 312 A CB 0.242 19.254 19.000 0.021 0.000 1.164 312 A HN 0.788 nan 8.150 nan 0.000 0.498 313 T N 2.979 117.544 114.554 0.018 0.000 2.727 313 T HA 0.309 4.653 4.350 -0.010 0.000 0.295 313 T C 1.305 176.012 174.700 0.013 0.000 0.915 313 T CA 0.275 62.386 62.100 0.017 0.000 1.066 313 T CB -0.258 68.619 68.868 0.014 0.000 0.891 313 T HN 0.589 nan 8.240 nan 0.000 0.516 314 I N -0.185 120.395 120.570 0.018 0.000 3.968 314 I HA 0.462 4.626 4.170 -0.010 0.000 0.328 314 I C 0.565 176.691 176.117 0.014 0.000 1.290 314 I CA -0.338 60.970 61.300 0.014 0.000 1.163 314 I CB 0.454 38.466 38.000 0.021 0.000 1.024 314 I HN 0.483 nan 8.210 nan 0.000 0.413 315 C N 1.896 121.208 119.300 0.019 0.000 2.811 315 C HA 0.569 5.023 4.460 -0.010 0.000 0.352 315 C C -0.940 174.066 174.990 0.026 0.000 1.098 315 C CA -0.419 58.615 59.018 0.026 0.000 1.295 315 C CB 1.665 29.433 27.740 0.048 0.000 1.758 315 C HN 0.463 nan 8.230 nan 0.000 0.488 316 R N 4.045 124.559 120.500 0.023 0.000 2.409 316 R HA 0.709 5.043 4.340 -0.010 0.000 0.313 316 R C -0.552 175.784 176.300 0.059 0.000 0.953 316 R CA -0.105 56.015 56.100 0.033 0.000 0.849 316 R CB 2.102 32.415 30.300 0.021 0.000 1.171 316 R HN 0.788 nan 8.270 nan 0.000 0.458 317 S N 1.488 117.236 115.700 0.081 0.000 2.903 317 S HA 0.534 4.998 4.470 -0.010 0.000 0.314 317 S C -1.636 173.037 174.600 0.122 0.000 1.177 317 S CA -0.740 57.552 58.200 0.154 0.000 0.859 317 S CB 1.777 65.085 63.200 0.180 0.000 1.265 317 S HN 0.616 nan 8.310 nan 0.000 0.584 318 N N 0.052 118.847 118.700 0.158 0.000 2.446 318 N HA 0.297 5.031 4.740 -0.010 0.000 0.272 318 N C -0.775 174.743 175.510 0.014 0.000 1.127 318 N CA -0.401 52.640 53.050 -0.014 0.000 0.896 318 N CB 1.327 39.693 38.487 -0.201 0.000 1.658 318 N HN 0.531 nan 8.380 nan 0.000 0.483 319 F N 3.398 123.291 119.950 -0.096 0.000 2.546 319 F HA 0.059 4.580 4.527 -0.011 0.000 0.298 319 F C 2.151 177.933 175.800 -0.031 0.000 1.120 319 F CA 1.172 59.154 58.000 -0.030 0.000 1.456 319 F CB 0.228 39.215 39.000 -0.022 0.000 1.088 319 F HN 0.622 nan 8.300 nan 0.000 0.572 320 K N -0.782 119.493 120.400 -0.208 0.000 2.442 320 K HA -0.149 4.165 4.320 -0.010 0.000 0.198 320 K C 0.162 176.589 176.600 -0.288 0.000 1.042 320 K CA 1.119 57.238 56.287 -0.281 0.000 0.958 320 K CB -0.754 31.601 32.500 -0.242 0.000 0.766 320 K HN 0.258 nan 8.250 nan 0.000 0.474 321 H N 1.200 120.235 119.070 -0.058 0.000 2.983 321 H HA 0.231 4.781 4.556 -0.010 0.000 0.222 321 H C -0.731 174.580 175.328 -0.028 0.000 1.828 321 H CA 0.194 56.234 56.048 -0.013 0.000 1.309 321 H CB -0.653 29.136 29.762 0.044 0.000 1.644 321 H HN 0.257 nan 8.280 nan 0.000 0.561 322 M N 0.684 120.273 119.600 -0.019 0.000 2.204 322 M HA 0.083 4.557 4.480 -0.010 0.000 0.293 322 M C -0.131 176.206 176.300 0.061 0.000 0.994 322 M CA -0.782 54.519 55.300 0.002 0.000 0.925 322 M CB 1.579 34.039 32.600 -0.233 0.000 1.577 322 M HN 0.200 nan 8.290 nan 0.000 0.439 323 Y N 4.181 124.501 120.300 0.033 0.000 2.314 323 Y HA 0.187 4.731 4.550 -0.010 0.000 0.294 323 Y C -0.565 175.131 175.900 -0.340 0.000 1.119 323 Y CA 1.179 59.203 58.100 -0.126 0.000 1.179 323 Y CB 0.428 38.881 38.460 -0.012 0.000 1.025 323 Y HN 0.636 nan 8.280 nan 0.000 0.541 324 W N 1.801 123.124 121.300 0.038 0.000 2.390 324 W HA 0.360 5.015 4.660 -0.009 0.000 0.312 324 W C 0.412 176.877 176.519 -0.090 0.000 1.123 324 W CA -0.657 56.623 57.345 -0.108 0.000 1.202 324 W CB 0.720 30.084 29.460 -0.160 0.000 1.251 324 W HN -0.087 nan 8.180 nan 0.000 0.511 325 T N -0.100 114.530 114.554 0.128 0.000 2.816 325 T HA 0.212 4.555 4.350 -0.010 0.000 0.282 325 T C 1.050 175.840 174.700 0.150 0.000 0.993 325 T CA -0.535 61.640 62.100 0.125 0.000 0.994 325 T CB 0.876 69.817 68.868 0.122 0.000 1.025 325 T HN 0.528 nan 8.240 nan 0.000 0.529 326 M N 0.376 120.113 119.600 0.228 0.000 2.213 326 M HA -0.004 4.470 4.480 -0.010 0.000 0.263 326 M C 2.129 178.411 176.300 -0.030 0.000 1.062 326 M CA 1.469 56.838 55.300 0.114 0.000 1.105 326 M CB -0.747 31.828 32.600 -0.042 0.000 1.385 326 M HN 0.584 nan 8.290 nan 0.000 0.417 327 L N -0.357 120.835 121.223 -0.052 0.000 2.017 327 L HA -0.249 4.085 4.340 -0.010 0.000 0.208 327 L C 2.501 179.356 176.870 -0.025 0.000 1.073 327 L CA 1.502 56.270 54.840 -0.119 0.000 0.745 327 L CB -0.936 41.016 42.059 -0.178 0.000 0.894 327 L HN 0.383 nan 8.230 nan 0.000 0.432 328 Q N -0.204 119.606 119.800 0.015 0.000 2.084 328 Q HA -0.248 4.086 4.340 -0.010 0.000 0.202 328 Q C 2.295 178.277 176.000 -0.031 0.000 0.978 328 Q CA 1.531 57.348 55.803 0.023 0.000 0.844 328 Q CB -0.163 28.668 28.738 0.155 0.000 0.898 328 Q HN 0.571 nan 8.270 nan 0.000 0.426 329 Q N 0.452 120.181 119.800 -0.119 0.000 2.050 329 Q HA -0.169 4.165 4.340 -0.010 0.000 0.202 329 Q C 2.181 178.216 176.000 0.058 0.000 0.980 329 Q CA 1.228 56.801 55.803 -0.384 0.000 0.840 329 Q CB -0.183 28.090 28.738 -0.775 0.000 0.898 329 Q HN 0.308 nan 8.270 nan 0.000 0.424 330 L N 0.219 121.566 121.223 0.207 0.000 2.056 330 L HA -0.174 4.160 4.340 -0.010 0.000 0.207 330 L C 2.155 179.141 176.870 0.194 0.000 1.078 330 L CA 1.549 56.562 54.840 0.288 0.000 0.749 330 L CB -0.388 41.825 42.059 0.256 0.000 0.901 330 L HN 0.172 nan 8.230 nan 0.000 0.433 331 T N -1.849 112.783 114.554 0.131 0.000 2.674 331 T HA -0.274 4.070 4.350 -0.010 0.000 0.265 331 T C 1.771 176.616 174.700 0.242 0.000 1.039 331 T CA 1.762 63.944 62.100 0.137 0.000 1.150 331 T CB -0.489 68.435 68.868 0.093 0.000 0.864 331 T HN 0.533 nan 8.240 nan 0.000 0.427 332 H N 0.256 119.421 119.070 0.160 0.000 2.352 332 H HA -0.086 4.463 4.556 -0.010 0.000 0.299 332 H C 2.117 177.579 175.328 0.223 0.000 1.097 332 H CA 2.024 58.202 56.048 0.217 0.000 1.311 332 H CB -0.469 29.331 29.762 0.064 0.000 1.377 332 H HN 0.599 nan 8.280 nan 0.000 0.504 333 H N -1.123 118.049 119.070 0.169 0.000 2.489 333 H HA -0.067 4.483 4.556 -0.010 0.000 0.293 333 H C 1.574 176.913 175.328 0.018 0.000 1.066 333 H CA 1.176 57.294 56.048 0.116 0.000 1.305 333 H CB 0.294 30.214 29.762 0.263 0.000 1.386 333 H HN 0.478 nan 8.280 nan 0.000 0.551 334 S N -1.023 114.775 115.700 0.163 0.000 2.559 334 S HA 0.037 4.501 4.470 -0.010 0.000 0.226 334 S C 1.673 176.268 174.600 -0.007 0.000 1.000 334 S CA 0.148 58.381 58.200 0.055 0.000 0.948 334 S CB 0.402 63.604 63.200 0.004 0.000 0.870 334 S HN 0.206 nan 8.310 nan 0.000 0.497 335 V N 3.819 123.720 119.914 -0.022 0.000 2.626 335 V HA -0.138 3.976 4.120 -0.010 0.000 0.252 335 V C 1.947 177.956 176.094 -0.141 0.000 1.067 335 V CA 2.154 64.402 62.300 -0.086 0.000 1.081 335 V CB -0.741 31.000 31.823 -0.135 0.000 0.686 335 V HN 0.821 nan 8.190 nan 0.000 0.468 336 N N 0.077 118.698 118.700 -0.132 0.000 2.398 336 N HA 0.180 4.914 4.740 -0.010 0.000 0.188 336 N C 1.290 176.718 175.510 -0.137 0.000 1.122 336 N CA 1.073 54.044 53.050 -0.131 0.000 0.866 336 N CB 0.472 38.890 38.487 -0.114 0.000 0.970 336 N HN 0.593 nan 8.380 nan 0.000 0.462 337 G N -0.431 108.290 108.800 -0.131 0.000 2.176 337 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.232 337 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.232 337 G C 0.144 174.950 174.900 -0.156 0.000 0.986 337 G CA -0.059 44.928 45.100 -0.189 0.000 0.643 337 G HN 0.644 nan 8.290 nan 0.000 0.522 338 C N 2.817 122.088 119.300 -0.049 0.000 2.563 338 C HA 0.448 4.902 4.460 -0.010 0.000 0.411 338 C C 0.950 175.969 174.990 0.048 0.000 1.386 338 C CA 0.014 59.062 59.018 0.050 0.000 1.703 338 C CB -0.640 27.179 27.740 0.132 0.000 2.596 338 C HN 0.648 nan 8.230 nan 0.000 0.605 339 N N 7.144 125.909 118.700 0.108 0.000 2.500 339 N HA 0.254 4.988 4.740 -0.010 0.000 0.236 339 N C -0.781 174.746 175.510 0.028 0.000 1.022 339 N CA -0.215 52.888 53.050 0.088 0.000 0.935 339 N CB 0.278 38.872 38.487 0.178 0.000 1.147 339 N HN 0.707 nan 8.380 nan 0.000 0.512 340 L N 1.756 122.966 121.223 -0.022 0.000 2.456 340 L HA 0.261 4.595 4.340 -0.010 0.000 0.272 340 L C 1.015 177.898 176.870 0.022 0.000 1.189 340 L CA -0.066 54.748 54.840 -0.044 0.000 0.846 340 L CB 0.376 42.400 42.059 -0.060 0.000 1.111 340 L HN 0.349 nan 8.230 nan 0.000 0.475 341 R N 2.474 122.992 120.500 0.031 0.000 2.807 341 R HA 0.432 4.766 4.340 -0.010 0.000 0.276 341 R C -2.566 173.776 176.300 0.072 0.000 0.979 341 R CA -2.143 53.987 56.100 0.050 0.000 0.928 341 R CB 1.558 31.876 30.300 0.031 0.000 1.191 341 R HN 0.286 nan 8.270 nan 0.000 0.471 342 P HA -0.049 nan 4.420 nan 0.000 0.261 342 P C 0.555 177.882 177.300 0.045 0.000 1.183 342 P CA 1.163 64.298 63.100 0.057 0.000 0.761 342 P CB 0.434 32.142 31.700 0.014 0.000 0.785 343 G N 2.083 110.935 108.800 0.086 0.000 2.195 343 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.246 343 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.246 343 G C 0.030 175.105 174.900 0.291 0.000 0.984 343 G CA -0.336 44.855 45.100 0.152 0.000 0.633 343 G HN 0.482 nan 8.290 nan 0.000 0.525 344 D N -0.008 120.496 120.400 0.174 0.000 2.449 344 D HA 0.411 5.045 4.640 -0.010 0.000 0.236 344 D C 0.243 176.566 176.300 0.038 0.000 1.149 344 D CA 0.264 54.324 54.000 0.099 0.000 0.878 344 D CB 1.315 42.130 40.800 0.026 0.000 1.198 344 D HN 0.282 nan 8.370 nan 0.000 0.446 345 L N 2.905 124.086 121.223 -0.071 0.000 2.343 345 L HA 0.341 4.675 4.340 -0.010 0.000 0.278 345 L C -1.558 175.200 176.870 -0.187 0.000 0.996 345 L CA -0.594 54.059 54.840 -0.312 0.000 0.831 345 L CB 1.226 43.058 42.059 -0.379 0.000 1.232 345 L HN 0.160 nan 8.230 nan 0.000 0.413 346 L N 5.439 126.395 121.223 -0.445 0.000 2.294 346 L HA 0.803 5.137 4.340 -0.010 0.000 0.283 346 L C 0.163 176.916 176.870 -0.195 0.000 1.015 346 L CA -0.016 54.627 54.840 -0.329 0.000 0.831 346 L CB 1.313 42.991 42.059 -0.634 0.000 1.217 346 L HN 0.731 nan 8.230 nan 0.000 0.420 347 A N 1.605 124.494 122.820 0.115 0.000 2.294 347 A HA 0.629 4.943 4.320 -0.010 0.000 0.330 347 A C 0.986 178.774 177.584 0.340 0.000 1.133 347 A CA 0.150 52.299 52.037 0.186 0.000 0.836 347 A CB 0.991 20.118 19.000 0.212 0.000 1.190 347 A HN 0.758 nan 8.150 nan 0.000 0.492 348 S N 0.419 116.324 115.700 0.341 0.000 2.461 348 S HA 0.406 4.870 4.470 -0.010 0.000 0.228 348 S C 1.124 175.950 174.600 0.377 0.000 1.005 348 S CA 0.726 59.177 58.200 0.418 0.000 0.942 348 S CB -0.889 62.618 63.200 0.512 0.000 0.776 348 S HN 2.702 nan 8.310 nan 0.000 0.514 349 G N 0.498 109.479 108.800 0.302 0.000 2.746 349 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.685 349 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.685 349 G C -0.411 174.565 174.900 0.128 0.000 1.350 349 G CA -0.625 44.642 45.100 0.278 0.000 0.837 349 G HN 0.525 nan 8.290 nan 0.000 0.564 350 T N 0.701 115.206 114.554 -0.082 0.000 2.905 350 T HA 0.315 4.659 4.350 -0.010 0.000 0.299 350 T C 1.092 175.708 174.700 -0.139 0.000 1.024 350 T CA 0.679 62.604 62.100 -0.291 0.000 1.151 350 T CB 0.194 68.507 68.868 -0.924 0.000 0.987 350 T HN 0.578 nan 8.240 nan 0.000 0.535 351 I N 3.148 123.728 120.570 0.016 0.000 2.325 351 I HA 0.261 4.424 4.170 -0.010 0.000 0.291 351 I C 0.412 176.617 176.117 0.146 0.000 1.019 351 I CA -0.031 61.346 61.300 0.128 0.000 1.302 351 I CB 0.928 39.045 38.000 0.194 0.000 1.401 351 I HN 0.514 nan 8.210 nan 0.000 0.485 352 S N 3.646 119.449 115.700 0.173 0.000 2.571 352 S HA 0.630 5.094 4.470 -0.010 0.000 0.284 352 S C 0.183 174.843 174.600 0.099 0.000 1.128 352 S CA -0.734 57.587 58.200 0.200 0.000 0.970 352 S CB 1.933 65.233 63.200 0.165 0.000 1.039 352 S HN 0.779 nan 8.310 nan 0.000 0.485 353 G N 1.120 109.898 108.800 -0.037 0.000 2.525 353 G HA2 0.401 4.355 3.960 -0.010 0.000 0.287 353 G HA3 0.401 4.355 3.960 -0.010 0.000 0.287 353 G C 1.054 175.907 174.900 -0.079 0.000 1.350 353 G CA -0.027 44.738 45.100 -0.558 0.000 1.039 353 G HN 0.743 nan 8.290 nan 0.000 0.513 354 S N -1.308 114.311 115.700 -0.136 0.000 2.446 354 S HA -0.023 4.441 4.470 -0.010 0.000 0.225 354 S C 0.810 175.443 174.600 0.055 0.000 1.016 354 S CA 0.618 58.848 58.200 0.051 0.000 0.943 354 S CB -0.089 63.104 63.200 -0.012 0.000 0.786 354 S HN 0.524 nan 8.310 nan 0.000 0.508 355 D N 3.328 123.677 120.400 -0.085 0.000 2.458 355 D HA 0.167 4.801 4.640 -0.010 0.000 0.243 355 D C -1.795 174.199 176.300 -0.510 0.000 1.146 355 D CA -1.826 52.056 54.000 -0.197 0.000 0.877 355 D CB 1.422 42.136 40.800 -0.143 0.000 1.176 355 D HN 0.027 nan 8.370 nan 0.000 0.461 356 P HA -0.088 nan 4.420 nan 0.000 0.222 356 P C 0.636 177.404 177.300 -0.886 0.000 1.147 356 P CA 0.909 63.149 63.100 -1.433 0.000 0.790 356 P CB 0.222 31.479 31.700 -0.737 0.000 0.780 357 E N -0.551 119.384 120.200 -0.442 0.000 2.478 357 E HA -0.057 4.287 4.350 -0.010 0.000 0.198 357 E C 1.262 177.771 176.600 -0.151 0.000 1.046 357 E CA 1.080 57.341 56.400 -0.232 0.000 0.870 357 E CB -0.248 29.370 29.700 -0.138 0.000 0.818 357 E HN 0.352 nan 8.360 nan 0.000 0.527 358 S N -0.305 115.290 115.700 -0.174 0.000 2.593 358 S HA 0.151 4.615 4.470 -0.010 0.000 0.236 358 S C 0.284 174.997 174.600 0.189 0.000 0.991 358 S CA -0.686 57.523 58.200 0.014 0.000 0.963 358 S CB -0.318 62.895 63.200 0.021 0.000 0.865 358 S HN 0.051 nan 8.310 nan 0.000 0.488 359 F N 1.632 121.607 119.950 0.042 0.000 2.484 359 F HA 0.418 4.939 4.527 -0.009 0.000 0.360 359 F C 1.666 177.512 175.800 0.076 0.000 1.101 359 F CA -0.502 57.545 58.000 0.078 0.000 1.251 359 F CB 0.874 39.942 39.000 0.113 0.000 1.132 359 F HN 0.329 nan 8.300 nan 0.000 0.570 360 G N 1.383 110.345 108.800 0.269 0.000 3.284 360 G HA2 0.175 4.129 3.960 -0.010 0.000 0.236 360 G HA3 0.175 4.129 3.960 -0.010 0.000 0.236 360 G C -0.149 174.812 174.900 0.103 0.000 1.158 360 G CA -0.016 45.168 45.100 0.141 0.000 0.774 360 G HN 0.559 nan 8.290 nan 0.000 0.545 361 S N -1.577 114.216 115.700 0.156 0.000 2.595 361 S HA 0.518 4.982 4.470 -0.010 0.000 0.281 361 S C 0.868 175.535 174.600 0.112 0.000 1.117 361 S CA -0.789 57.489 58.200 0.131 0.000 0.873 361 S CB 1.748 65.059 63.200 0.185 0.000 1.108 361 S HN -0.057 nan 8.310 nan 0.000 0.477 362 M N 0.929 120.562 119.600 0.055 0.000 2.394 362 M HA 0.053 4.527 4.480 -0.010 0.000 0.264 362 M C 1.836 178.001 176.300 -0.226 0.000 1.073 362 M CA 0.667 55.912 55.300 -0.091 0.000 1.111 362 M CB -0.589 31.913 32.600 -0.163 0.000 1.401 362 M HN 0.761 nan 8.290 nan 0.000 0.448 363 L N 1.109 122.318 121.223 -0.023 0.000 2.013 363 L HA -0.220 4.114 4.340 -0.010 0.000 0.212 363 L C 1.989 178.860 176.870 0.002 0.000 1.073 363 L CA 2.101 56.989 54.840 0.080 0.000 0.753 363 L CB -0.391 41.837 42.059 0.281 0.000 0.890 363 L HN 0.266 nan 8.230 nan 0.000 0.432 364 E N -0.804 119.441 120.200 0.076 0.000 2.076 364 E HA -0.125 4.219 4.350 -0.010 0.000 0.190 364 E C 2.267 179.125 176.600 0.431 0.000 0.979 364 E CA 1.190 57.698 56.400 0.179 0.000 0.807 364 E CB -0.213 29.566 29.700 0.131 0.000 0.761 364 E HN 0.490 nan 8.360 nan 0.000 0.454 365 L N 0.975 122.374 121.223 0.293 0.000 2.083 365 L HA -0.142 4.192 4.340 -0.010 0.000 0.209 365 L C 2.471 179.433 176.870 0.154 0.000 1.083 365 L CA 1.326 56.304 54.840 0.230 0.000 0.752 365 L CB -0.305 41.820 42.059 0.111 0.000 0.899 365 L HN 0.173 nan 8.230 nan 0.000 0.433 366 S N -2.459 113.277 115.700 0.059 0.000 2.575 366 S HA -0.147 4.317 4.470 -0.010 0.000 0.215 366 S C 0.674 175.376 174.600 0.171 0.000 0.966 366 S CA -0.679 57.538 58.200 0.028 0.000 0.911 366 S CB -0.330 62.765 63.200 -0.175 0.000 0.780 366 S HN 0.511 nan 8.310 nan 0.000 0.514 367 W N 2.799 124.096 121.300 -0.006 0.000 6.691 367 W HA -0.261 4.395 4.660 -0.008 0.000 0.427 367 W C 0.051 176.564 176.519 -0.009 0.000 1.730 367 W CA 1.143 58.489 57.345 0.002 0.000 1.093 367 W CB -1.575 27.892 29.460 0.012 0.000 2.949 367 W HN 0.657 nan 8.180 nan 0.000 1.461 368 K N 0.366 120.693 120.400 -0.121 0.000 3.125 368 K HA -0.189 4.125 4.320 -0.010 0.000 0.268 368 K C 0.832 177.501 176.600 0.114 0.000 1.078 368 K CA 1.505 57.768 56.287 -0.039 0.000 0.775 368 K CB -1.491 30.836 32.500 -0.288 0.000 1.253 368 K HN 1.313 nan 8.250 nan 0.000 0.486 369 G N -0.477 108.397 108.800 0.122 0.000 2.249 369 G HA2 -0.361 3.593 3.960 -0.010 0.000 0.273 369 G HA3 -0.361 3.593 3.960 -0.010 0.000 0.273 369 G C 0.404 175.366 174.900 0.105 0.000 1.036 369 G CA 1.204 46.384 45.100 0.133 0.000 0.824 369 G HN 0.823 nan 8.290 nan 0.000 0.504 370 T N -3.640 110.983 114.554 0.115 0.000 3.022 370 T HA 0.431 4.775 4.350 -0.010 0.000 0.250 370 T C 0.747 175.504 174.700 0.095 0.000 1.060 370 T CA 0.686 62.853 62.100 0.113 0.000 1.013 370 T CB 0.658 69.620 68.868 0.157 0.000 0.982 370 T HN 0.456 nan 8.240 nan 0.000 0.508 371 K N 1.194 121.650 120.400 0.094 0.000 2.397 371 K HA 0.733 5.047 4.320 -0.010 0.000 0.253 371 K C -1.109 175.513 176.600 0.036 0.000 0.932 371 K CA -0.869 55.455 56.287 0.062 0.000 0.795 371 K CB 2.352 34.896 32.500 0.074 0.000 1.159 371 K HN 0.192 nan 8.250 nan 0.000 0.424 372 A N 3.852 126.686 122.820 0.022 0.000 2.366 372 A HA 0.373 4.687 4.320 -0.010 0.000 0.272 372 A C -0.005 177.581 177.584 0.005 0.000 1.135 372 A CA -0.534 51.510 52.037 0.012 0.000 0.804 372 A CB -0.182 18.827 19.000 0.015 0.000 1.064 372 A HN 0.728 nan 8.150 nan 0.000 0.499 373 I N 2.245 122.813 120.570 -0.004 0.000 2.396 373 I HA 0.059 4.223 4.170 -0.010 0.000 0.289 373 I C 0.038 176.156 176.117 0.002 0.000 1.056 373 I CA -0.257 61.041 61.300 -0.004 0.000 1.365 373 I CB 0.853 38.846 38.000 -0.012 0.000 1.407 373 I HN 0.599 nan 8.210 nan 0.000 0.509 374 D N 6.567 126.967 120.400 -0.000 0.000 2.338 374 D HA 0.115 4.749 4.640 -0.010 0.000 0.255 374 D C 0.572 176.876 176.300 0.006 0.000 1.237 374 D CA -0.139 53.863 54.000 0.002 0.000 0.883 374 D CB 1.147 41.945 40.800 -0.003 0.000 1.087 374 D HN 0.333 nan 8.370 nan 0.000 0.485 375 V N 1.782 121.704 119.914 0.012 0.000 3.121 375 V HA 0.614 4.728 4.120 -0.010 0.000 0.344 375 V C 0.831 176.935 176.094 0.017 0.000 1.390 375 V CA 0.244 62.554 62.300 0.017 0.000 1.177 375 V CB -0.477 31.360 31.823 0.025 0.000 1.163 375 V HN 0.734 nan 8.190 nan 0.000 0.484 376 G N 0.478 109.285 108.800 0.012 0.000 2.781 376 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.683 376 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.683 376 G C -0.089 174.818 174.900 0.013 0.000 1.390 376 G CA -0.088 45.018 45.100 0.011 0.000 0.850 376 G HN 1.140 nan 8.290 nan 0.000 0.557 377 Q N -1.543 118.264 119.800 0.011 0.000 2.457 377 Q HA -0.146 4.188 4.340 -0.010 0.000 0.283 377 Q C 1.666 177.673 176.000 0.011 0.000 1.234 377 Q CA 2.007 57.817 55.803 0.011 0.000 0.877 377 Q CB -1.797 26.950 28.738 0.014 0.000 1.250 377 Q HN 2.871 nan 8.270 nan 0.000 0.481 378 G N -0.661 108.145 108.800 0.010 0.000 2.166 378 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.260 378 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.260 378 G C 0.022 174.930 174.900 0.013 0.000 0.986 378 G CA 0.907 46.013 45.100 0.010 0.000 0.683 378 G HN 0.439 nan 8.290 nan 0.000 0.527 379 Q N 0.079 119.888 119.800 0.015 0.000 2.257 379 Q HA 0.656 4.990 4.340 -0.010 0.000 0.262 379 Q C 0.215 176.226 176.000 0.018 0.000 0.997 379 Q CA 0.087 55.901 55.803 0.018 0.000 0.873 379 Q CB 1.942 30.694 28.738 0.022 0.000 1.312 379 Q HN 0.522 nan 8.270 nan 0.000 0.450 380 T N -0.875 113.692 114.554 0.021 0.000 2.883 380 T HA 0.741 5.085 4.350 -0.010 0.000 0.296 380 T C -0.589 174.126 174.700 0.025 0.000 1.117 380 T CA -1.092 61.020 62.100 0.019 0.000 1.006 380 T CB 1.961 70.839 68.868 0.017 0.000 1.191 380 T HN 0.341 nan 8.240 nan 0.000 0.508 381 R N 0.386 120.897 120.500 0.018 0.000 2.725 381 R HA 0.630 4.964 4.340 -0.010 0.000 0.277 381 R C 0.736 177.030 176.300 -0.011 0.000 0.987 381 R CA -0.436 55.676 56.100 0.020 0.000 0.901 381 R CB 1.756 32.069 30.300 0.022 0.000 1.207 381 R HN 1.053 nan 8.270 nan 0.000 0.463 382 T N -2.021 112.529 114.554 -0.007 0.000 3.082 382 T HA 0.332 4.676 4.350 -0.010 0.000 0.235 382 T C 0.732 175.212 174.700 -0.366 0.000 0.991 382 T CA 0.453 62.475 62.100 -0.130 0.000 1.220 382 T CB -0.037 68.838 68.868 0.012 0.000 0.909 382 T HN 0.276 nan 8.240 nan 0.000 0.424 383 F N 0.671 120.664 119.950 0.072 0.000 2.585 383 F HA 0.656 5.178 4.527 -0.008 0.000 0.350 383 F C 0.010 175.862 175.800 0.087 0.000 1.074 383 F CA -1.615 56.436 58.000 0.085 0.000 1.032 383 F CB 0.945 39.992 39.000 0.078 0.000 1.330 383 F HN 0.008 nan 8.300 nan 0.000 0.495 384 L N 2.121 123.540 121.223 0.326 0.000 2.426 384 L HA 0.223 4.557 4.340 -0.010 0.000 0.271 384 L C -0.461 176.507 176.870 0.163 0.000 1.169 384 L CA -0.130 54.844 54.840 0.223 0.000 0.836 384 L CB 0.253 42.472 42.059 0.266 0.000 1.112 384 L HN 0.290 nan 8.230 nan 0.000 0.465 385 L N 1.531 122.826 121.223 0.120 0.000 2.375 385 L HA 0.331 4.665 4.340 -0.010 0.000 0.268 385 L C -0.195 176.712 176.870 0.062 0.000 1.058 385 L CA -1.118 53.771 54.840 0.081 0.000 0.803 385 L CB 1.000 43.099 42.059 0.066 0.000 1.212 385 L HN 0.494 nan 8.230 nan 0.000 0.451 386 D N 1.555 121.976 120.400 0.034 0.000 2.533 386 D HA 0.192 4.826 4.640 -0.010 0.000 0.236 386 D C 1.068 177.382 176.300 0.023 0.000 1.137 386 D CA 1.557 55.566 54.000 0.016 0.000 0.867 386 D CB 0.922 41.722 40.800 0.001 0.000 1.170 386 D HN 0.828 nan 8.370 nan 0.000 0.474 387 G N 2.292 111.104 108.800 0.019 0.000 2.199 387 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.254 387 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.254 387 G C 0.047 174.974 174.900 0.046 0.000 0.982 387 G CA -0.083 45.032 45.100 0.025 0.000 0.632 387 G HN 0.537 nan 8.290 nan 0.000 0.529 388 D N 1.042 121.481 120.400 0.065 0.000 2.424 388 D HA 0.444 5.077 4.640 -0.010 0.000 0.244 388 D C 0.441 176.812 176.300 0.118 0.000 1.134 388 D CA 0.424 54.480 54.000 0.095 0.000 0.881 388 D CB 1.126 41.999 40.800 0.122 0.000 1.191 388 D HN 0.565 nan 8.370 nan 0.000 0.445 389 E N 1.260 121.534 120.200 0.123 0.000 2.158 389 E HA 0.420 4.764 4.350 -0.010 0.000 0.271 389 E C -1.446 175.261 176.600 0.177 0.000 0.911 389 E CA -0.777 55.714 56.400 0.151 0.000 0.767 389 E CB 1.140 30.905 29.700 0.109 0.000 1.120 389 E HN 0.062 nan 8.360 nan 0.000 0.405 390 V N 6.498 126.569 119.914 0.261 0.000 2.417 390 V HA 0.416 4.530 4.120 -0.010 0.000 0.291 390 V C -0.120 176.063 176.094 0.148 0.000 1.024 390 V CA -0.567 61.847 62.300 0.191 0.000 0.861 390 V CB 1.264 33.194 31.823 0.178 0.000 0.985 390 V HN 0.649 nan 8.190 nan 0.000 0.436 391 I N 5.953 126.577 120.570 0.090 0.000 2.418 391 I HA 0.495 4.659 4.170 -0.010 0.000 0.287 391 I C -0.540 175.602 176.117 0.042 0.000 1.008 391 I CA -0.389 60.956 61.300 0.076 0.000 1.104 391 I CB 1.912 39.960 38.000 0.080 0.000 1.264 391 I HN 0.416 nan 8.210 nan 0.000 0.438 392 I N 5.752 126.338 120.570 0.027 0.000 2.353 392 I HA 0.395 4.559 4.170 -0.010 0.000 0.293 392 I C 0.279 176.419 176.117 0.038 0.000 0.992 392 I CA -0.163 61.143 61.300 0.010 0.000 1.268 392 I CB 1.790 39.772 38.000 -0.031 0.000 1.387 392 I HN 0.605 nan 8.210 nan 0.000 0.478 393 T N 1.731 116.309 114.554 0.040 0.000 2.916 393 T HA 0.899 5.243 4.350 -0.010 0.000 0.292 393 T C -0.344 174.391 174.700 0.057 0.000 1.064 393 T CA -0.959 61.181 62.100 0.067 0.000 1.011 393 T CB 2.258 71.167 68.868 0.069 0.000 1.152 393 T HN 0.844 nan 8.240 nan 0.000 0.510 394 G N 0.605 109.470 108.800 0.108 0.000 2.673 394 G HA2 0.663 4.617 3.960 -0.010 0.000 0.292 394 G HA3 0.663 4.617 3.960 -0.010 0.000 0.292 394 G C -1.657 173.409 174.900 0.276 0.000 1.450 394 G CA -0.899 44.248 45.100 0.079 0.000 0.837 394 G HN 1.361 nan 8.290 nan 0.000 0.505 395 H N -2.035 117.064 119.070 0.048 0.000 3.068 395 H HA 0.499 5.049 4.556 -0.010 0.000 0.342 395 H C -1.488 173.777 175.328 -0.105 0.000 1.284 395 H CA -0.745 55.318 56.048 0.025 0.000 1.181 395 H CB 0.934 30.647 29.762 -0.080 0.000 1.898 395 H HN 0.654 nan 8.280 nan 0.000 0.540 396 C N 1.816 120.934 119.300 -0.302 0.000 2.350 396 C HA 0.342 4.796 4.460 -0.010 0.000 0.348 396 C C 0.417 175.059 174.990 -0.580 0.000 1.260 396 C CA -0.263 58.311 59.018 -0.740 0.000 1.966 396 C CB 0.594 27.405 27.740 -1.549 0.000 2.380 396 C HN 0.709 nan 8.230 nan 0.000 0.535 397 Q N 1.627 121.174 119.800 -0.422 0.000 2.372 397 Q HA 0.577 4.911 4.340 -0.010 0.000 0.259 397 Q C 0.082 176.037 176.000 -0.076 0.000 0.993 397 Q CA 0.244 55.961 55.803 -0.144 0.000 0.854 397 Q CB 1.007 29.737 28.738 -0.013 0.000 1.231 397 Q HN 0.944 nan 8.270 nan 0.000 0.462 398 G N 1.908 110.511 108.800 -0.328 0.000 2.613 398 G HA2 0.258 4.212 3.960 -0.010 0.000 0.303 398 G HA3 0.258 4.212 3.960 -0.010 0.000 0.303 398 G C -1.034 173.672 174.900 -0.324 0.000 1.312 398 G CA -0.716 44.102 45.100 -0.471 0.000 1.036 398 G HN 0.653 nan 8.290 nan 0.000 0.513 399 D N -0.824 119.501 120.400 -0.125 0.000 2.402 399 D HA 0.422 5.056 4.640 -0.010 0.000 0.235 399 D C 1.236 177.603 176.300 0.112 0.000 1.226 399 D CA 1.049 55.062 54.000 0.021 0.000 0.918 399 D CB -0.181 40.663 40.800 0.074 0.000 1.043 399 D HN 0.957 nan 8.370 nan 0.000 0.506 400 G N 3.164 111.996 108.800 0.054 0.000 2.157 400 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.248 400 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.248 400 G C -0.138 174.872 174.900 0.183 0.000 0.979 400 G CA 0.631 45.793 45.100 0.104 0.000 0.650 400 G HN 0.759 nan 8.290 nan 0.000 0.529 401 Y N -1.570 118.744 120.300 0.024 0.000 2.624 401 Y HA 0.808 5.352 4.550 -0.010 0.000 0.334 401 Y C -0.520 175.394 175.900 0.022 0.000 1.155 401 Y CA -1.532 56.573 58.100 0.009 0.000 1.046 401 Y CB 0.850 39.321 38.460 0.019 0.000 1.316 401 Y HN 0.400 nan 8.280 nan 0.000 0.457 402 R N 1.150 121.663 120.500 0.021 0.000 2.750 402 R HA 0.819 5.153 4.340 -0.010 0.000 0.281 402 R C -1.954 174.350 176.300 0.006 0.000 0.972 402 R CA -1.269 54.783 56.100 -0.079 0.000 0.912 402 R CB 2.393 32.630 30.300 -0.104 0.000 1.187 402 R HN 0.514 nan 8.270 nan 0.000 0.464 403 V N 2.086 121.955 119.914 -0.075 0.000 2.288 403 V HA 0.407 4.521 4.120 -0.010 0.000 0.266 403 V C 0.358 176.337 176.094 -0.192 0.000 1.048 403 V CA -0.262 61.976 62.300 -0.104 0.000 0.842 403 V CB 0.891 32.678 31.823 -0.059 0.000 1.064 403 V HN 0.932 nan 8.190 nan 0.000 0.472 404 G N 2.102 110.738 108.800 -0.273 0.000 2.441 404 G HA2 0.581 4.535 3.960 -0.010 0.000 0.334 404 G HA3 0.581 4.535 3.960 -0.010 0.000 0.334 404 G C -0.352 174.372 174.900 -0.293 0.000 1.161 404 G CA -0.351 44.621 45.100 -0.212 0.000 0.935 404 G HN 0.488 nan 8.290 nan 0.000 0.488 405 F N 0.767 120.685 119.950 -0.054 0.000 2.653 405 F HA 0.335 4.856 4.527 -0.010 0.000 0.304 405 F C 1.804 177.719 175.800 0.191 0.000 1.092 405 F CA 0.531 58.584 58.000 0.087 0.000 1.279 405 F CB 0.393 39.425 39.000 0.054 0.000 1.044 405 F HN 0.917 nan 8.300 nan 0.000 0.564 406 G N 1.345 110.283 108.800 0.229 0.000 2.547 406 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.271 406 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.271 406 G C -0.253 174.797 174.900 0.250 0.000 1.209 406 G CA 0.163 45.454 45.100 0.318 0.000 0.959 406 G HN 0.506 nan 8.290 nan 0.000 0.563 407 Q N -1.904 118.049 119.800 0.254 0.000 2.484 407 Q HA 0.610 4.944 4.340 -0.010 0.000 0.285 407 Q C -0.866 175.230 176.000 0.162 0.000 1.097 407 Q CA -0.623 55.284 55.803 0.175 0.000 0.802 407 Q CB 2.128 30.951 28.738 0.142 0.000 1.444 407 Q HN 1.392 nan 8.270 nan 0.000 0.429 408 C N 1.790 121.160 119.300 0.117 0.000 2.534 408 C HA 0.900 5.354 4.460 -0.010 0.000 0.309 408 C C -0.719 174.332 174.990 0.102 0.000 1.072 408 C CA 0.100 59.176 59.018 0.098 0.000 1.441 408 C CB -0.318 27.454 27.740 0.053 0.000 1.906 408 C HN 0.806 nan 8.230 nan 0.000 0.429 409 A N 3.799 126.704 122.820 0.142 0.000 2.355 409 A HA 1.023 5.337 4.320 -0.010 0.000 0.324 409 A C -0.060 177.682 177.584 0.263 0.000 1.117 409 A CA 0.037 52.179 52.037 0.176 0.000 0.785 409 A CB 1.493 20.576 19.000 0.137 0.000 1.254 409 A HN 1.683 nan 8.150 nan 0.000 0.453 410 G N 0.314 109.331 108.800 0.361 0.000 2.703 410 G HA2 0.532 4.486 3.960 -0.010 0.000 0.294 410 G HA3 0.532 4.486 3.960 -0.010 0.000 0.294 410 G C -1.491 173.544 174.900 0.226 0.000 1.451 410 G CA -0.608 44.685 45.100 0.322 0.000 0.869 410 G HN 0.768 nan 8.290 nan 0.000 0.516 411 K N 0.992 121.420 120.400 0.046 0.000 2.270 411 K HA 0.642 4.956 4.320 -0.010 0.000 0.255 411 K C -0.504 176.036 176.600 -0.099 0.000 0.936 411 K CA -0.657 55.641 56.287 0.017 0.000 0.809 411 K CB 2.202 34.720 32.500 0.029 0.000 1.131 411 K HN 0.271 nan 8.250 nan 0.000 0.427 412 V N 5.760 125.626 119.914 -0.080 0.000 2.508 412 V HA 0.166 4.280 4.120 -0.010 0.000 0.281 412 V C 0.248 176.300 176.094 -0.070 0.000 1.041 412 V CA -0.389 61.841 62.300 -0.117 0.000 1.016 412 V CB 0.517 32.314 31.823 -0.043 0.000 0.984 412 V HN 0.658 nan 8.190 nan 0.000 0.478 413 L N 7.302 128.473 121.223 -0.087 0.000 2.343 413 L HA 0.471 4.805 4.340 -0.010 0.000 0.275 413 L C -2.209 174.627 176.870 -0.057 0.000 1.056 413 L CA -1.988 52.817 54.840 -0.058 0.000 0.804 413 L CB 1.509 43.534 42.059 -0.056 0.000 1.203 413 L HN 0.400 nan 8.230 nan 0.000 0.440 414 P HA 0.035 nan 4.420 nan 0.000 0.269 414 P C -0.548 176.720 177.300 -0.054 0.000 1.209 414 P CA -0.277 62.797 63.100 -0.043 0.000 0.776 414 P CB 0.506 32.189 31.700 -0.029 0.000 0.876 415 A N 2.328 125.107 122.820 -0.068 0.000 2.492 415 A HA 0.340 4.654 4.320 -0.010 0.000 0.236 415 A C -0.059 177.495 177.584 -0.050 0.000 1.078 415 A CA 0.462 52.453 52.037 -0.078 0.000 0.773 415 A CB -0.607 18.331 19.000 -0.104 0.000 1.023 415 A HN 0.636 nan 8.150 nan 0.000 0.504 416 L N 0.000 121.199 121.223 -0.040 0.000 2.949 416 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 416 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 416 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502