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 3hkw_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL VTPCAAEEQK LPINALSNSL LRHHNMVYST TSRSACQRQK DATA SEQUENCE KVTFDRLQVL DSHYQDVLKE VKAAASKVKA NLLSVEEACS LTPPHSARSK DATA SEQUENCE FGYGAKDVRC HARKAVTHIN SVWKDLLEDS VTPIDTTIMA KNEVFCVQPX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS KLPQAVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVQAWKS KKSPMGFSYD TRCFDSTVTE SDIRTEEAIY QCCDLDPQAR DATA SEQUENCE VAIKSLTERL YVGGPLTNSK GENCGYRRCR ASGVLTTSCG NTLTCYIKAR DATA SEQUENCE AACRAAGLQD CTMLVCGDDL VVICESAGVQ EDAASLRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDGAGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMFAPTLW ARMILMTHFF SVLIARDQLE QALDCEIYGA DATA SEQUENCE CYSIEPLDLP PIIQRLHGLS AFSLHSYSPG EINRVAACLR KLGVPPLRAW DATA SEQUENCE RHRARSVRAK LLSRGGRAAI CGKYLFNWAV RTKLKLTPIA AAGQLDLSGW DATA SEQUENCE FTAGYSGGDI YHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.572 174.600 -0.047 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 2 M N 3.751 123.314 119.600 -0.062 0.000 2.211 2 M HA 0.267 4.750 4.480 0.005 0.000 0.356 2 M C 1.931 178.121 176.300 -0.182 0.000 1.216 2 M CA -0.069 55.181 55.300 -0.083 0.000 1.134 2 M CB 0.653 33.222 32.600 -0.052 0.000 1.564 2 M HN 0.815 nan 8.290 nan 0.000 0.463 3 S N 2.802 118.336 115.700 -0.276 0.000 2.370 3 S HA -0.110 4.363 4.470 0.005 0.000 0.226 3 S C 0.182 174.377 174.600 -0.675 0.000 1.033 3 S CA 1.064 58.980 58.200 -0.473 0.000 1.011 3 S CB -0.263 62.587 63.200 -0.583 0.000 0.852 3 S HN 0.644 nan 8.310 nan 0.000 0.457 4 Y N 0.898 121.024 120.300 -0.291 0.000 2.553 4 Y HA 0.603 5.156 4.550 0.005 0.000 0.347 4 Y C -0.067 175.506 175.900 -0.546 0.000 1.019 4 Y CA -0.860 56.930 58.100 -0.517 0.000 1.032 4 Y CB 2.121 40.082 38.460 -0.831 0.000 1.284 4 Y HN 0.240 nan 8.280 nan 0.000 0.466 5 S N 0.056 115.486 115.700 -0.451 0.000 2.566 5 S HA 0.781 5.254 4.470 0.005 0.000 0.298 5 S C -1.593 172.692 174.600 -0.524 0.000 1.083 5 S CA -0.812 57.175 58.200 -0.355 0.000 0.978 5 S CB 1.334 64.457 63.200 -0.128 0.000 1.073 5 S HN 0.610 nan 8.310 nan 0.000 0.491 6 W N 0.318 121.671 121.300 0.088 0.000 2.844 6 W HA 0.470 5.132 4.660 0.004 0.000 0.340 6 W C 1.260 177.807 176.519 0.046 0.000 1.093 6 W CA -0.578 56.804 57.345 0.061 0.000 1.212 6 W CB 2.149 31.628 29.460 0.033 0.000 1.422 6 W HN 0.872 nan 8.180 nan 0.000 0.515 7 T N -2.255 112.475 114.554 0.294 0.000 3.054 7 T HA 0.313 4.666 4.350 0.005 0.000 0.259 7 T C 1.423 176.206 174.700 0.138 0.000 1.092 7 T CA 0.950 63.152 62.100 0.170 0.000 1.121 7 T CB 0.052 68.999 68.868 0.131 0.000 0.912 7 T HN 1.218 nan 8.240 nan 0.000 0.489 8 G N 1.169 110.060 108.800 0.151 0.000 2.253 8 G HA2 0.051 4.014 3.960 0.005 0.000 0.209 8 G HA3 0.051 4.014 3.960 0.005 0.000 0.209 8 G C 0.363 175.287 174.900 0.039 0.000 0.997 8 G CA -0.147 44.996 45.100 0.073 0.000 0.640 8 G HN 1.070 nan 8.290 nan 0.000 0.496 9 A N 0.647 123.504 122.820 0.062 0.000 2.425 9 A HA 0.656 4.979 4.320 0.005 0.000 0.242 9 A C 0.388 177.975 177.584 0.006 0.000 1.077 9 A CA 0.298 52.357 52.037 0.036 0.000 0.781 9 A CB 0.354 19.386 19.000 0.052 0.000 1.020 9 A HN 0.841 nan 8.150 nan 0.000 0.494 10 L N 1.456 122.671 121.223 -0.013 0.000 2.399 10 L HA 0.311 4.654 4.340 0.005 0.000 0.266 10 L C 0.305 177.154 176.870 -0.035 0.000 1.114 10 L CA 0.051 54.865 54.840 -0.043 0.000 0.804 10 L CB 1.318 43.355 42.059 -0.036 0.000 1.146 10 L HN 0.424 nan 8.230 nan 0.000 0.451 11 V N 1.461 121.337 119.914 -0.063 0.000 2.470 11 V HA 0.310 4.433 4.120 0.005 0.000 0.276 11 V C 0.450 176.532 176.094 -0.021 0.000 1.040 11 V CA -0.410 61.867 62.300 -0.038 0.000 1.008 11 V CB 0.461 32.249 31.823 -0.058 0.000 0.990 11 V HN 0.945 nan 8.190 nan 0.000 0.477 12 T N 4.879 119.431 114.554 -0.004 0.000 2.918 12 T HA 0.665 5.018 4.350 0.005 0.000 0.286 12 T C -2.640 172.069 174.700 0.014 0.000 1.026 12 T CA -2.185 59.916 62.100 0.002 0.000 1.031 12 T CB 2.191 71.060 68.868 0.002 0.000 1.046 12 T HN 0.462 nan 8.240 nan 0.000 0.479 13 P HA 0.273 nan 4.420 nan 0.000 0.276 13 P C 0.706 178.022 177.300 0.027 0.000 1.252 13 P CA -0.752 62.364 63.100 0.027 0.000 0.802 13 P CB 0.680 32.397 31.700 0.027 0.000 1.035 14 C N -1.139 118.181 119.300 0.033 0.000 3.070 14 C HA 0.789 5.252 4.460 0.005 0.000 0.280 14 C C 0.776 175.781 174.990 0.025 0.000 1.264 14 C CA 0.035 59.070 59.018 0.029 0.000 1.690 14 C CB -0.926 26.839 27.740 0.041 0.000 2.049 14 C HN 0.683 nan 8.230 nan 0.000 0.636 15 A N 0.346 123.183 122.820 0.028 0.000 2.568 15 A HA 0.826 5.149 4.320 0.005 0.000 0.291 15 A C -0.283 177.322 177.584 0.036 0.000 1.159 15 A CA 0.035 52.090 52.037 0.029 0.000 0.679 15 A CB -0.167 18.851 19.000 0.029 0.000 1.285 15 A HN 1.335 nan 8.150 nan 0.000 0.428 16 A N -0.078 122.767 122.820 0.041 0.000 2.520 16 A HA 0.481 4.804 4.320 0.005 0.000 0.235 16 A C -0.020 177.602 177.584 0.064 0.000 1.065 16 A CA 0.569 52.636 52.037 0.050 0.000 0.764 16 A CB -0.250 18.782 19.000 0.054 0.000 1.002 16 A HN 0.596 nan 8.150 nan 0.000 0.502 17 E N 0.986 121.229 120.200 0.072 0.000 2.220 17 E HA 0.260 4.613 4.350 0.005 0.000 0.256 17 E C -1.029 175.647 176.600 0.127 0.000 0.881 17 E CA -0.298 56.155 56.400 0.089 0.000 0.766 17 E CB 1.640 31.381 29.700 0.068 0.000 1.187 17 E HN 0.754 nan 8.360 nan 0.000 0.419 18 E N 2.360 122.675 120.200 0.192 0.000 2.200 18 E HA 0.065 4.418 4.350 0.005 0.000 0.283 18 E C 0.366 177.177 176.600 0.352 0.000 1.015 18 E CA 0.158 56.716 56.400 0.264 0.000 0.819 18 E CB 0.833 30.735 29.700 0.338 0.000 1.081 18 E HN 0.466 nan 8.360 nan 0.000 0.397 19 Q N 2.708 122.682 119.800 0.289 0.000 2.297 19 Q HA 0.075 4.418 4.340 0.005 0.000 0.203 19 Q C -0.156 176.101 176.000 0.428 0.000 0.931 19 Q CA 0.702 56.692 55.803 0.312 0.000 0.885 19 Q CB 0.407 29.267 28.738 0.203 0.000 0.991 19 Q HN 0.290 nan 8.270 nan 0.000 0.498 20 K N 1.180 121.775 120.400 0.326 0.000 2.138 20 K HA 0.249 4.572 4.320 0.005 0.000 0.263 20 K C -0.882 175.730 176.600 0.021 0.000 0.965 20 K CA -0.783 55.646 56.287 0.237 0.000 0.868 20 K CB 1.528 34.106 32.500 0.130 0.000 1.083 20 K HN -0.074 nan 8.250 nan 0.000 0.443 21 L N 4.998 126.206 121.223 -0.025 0.000 2.615 21 L HA 0.071 4.414 4.340 0.005 0.000 0.271 21 L C -2.367 174.225 176.870 -0.463 0.000 1.183 21 L CA -0.896 53.652 54.840 -0.488 0.000 0.933 21 L CB -0.282 41.736 42.059 -0.068 0.000 1.199 21 L HN 0.425 nan 8.230 nan 0.000 0.487 22 P HA 0.116 nan 4.420 nan 0.000 0.267 22 P C -0.508 176.593 177.300 -0.331 0.000 1.200 22 P CA 0.104 62.955 63.100 -0.416 0.000 0.772 22 P CB 0.402 31.850 31.700 -0.420 0.000 0.855 23 I N 2.805 123.203 120.570 -0.286 0.000 2.371 23 I HA 0.243 4.416 4.170 0.005 0.000 0.290 23 I C 0.552 176.570 176.117 -0.164 0.000 1.028 23 I CA 0.112 61.252 61.300 -0.267 0.000 1.345 23 I CB 0.451 38.268 38.000 -0.306 0.000 1.407 23 I HN 0.459 nan 8.210 nan 0.000 0.501 24 N N 3.855 122.481 118.700 -0.123 0.000 2.371 24 N HA 0.419 5.162 4.740 0.005 0.000 0.280 24 N C 0.193 175.676 175.510 -0.045 0.000 1.084 24 N CA -0.375 52.630 53.050 -0.075 0.000 0.892 24 N CB 1.792 40.238 38.487 -0.069 0.000 1.653 24 N HN 0.564 nan 8.380 nan 0.000 0.480 25 A N 2.859 125.660 122.820 -0.032 0.000 1.902 25 A HA -0.051 4.272 4.320 0.005 0.000 0.217 25 A C 1.691 179.274 177.584 -0.001 0.000 1.181 25 A CA 1.095 53.121 52.037 -0.019 0.000 0.623 25 A CB -0.781 18.206 19.000 -0.021 0.000 0.818 25 A HN 0.694 nan 8.150 nan 0.000 0.443 26 L N -0.878 120.349 121.223 0.006 0.000 2.056 26 L HA -0.143 4.200 4.340 0.005 0.000 0.207 26 L C 2.919 179.852 176.870 0.105 0.000 1.078 26 L CA 1.502 56.366 54.840 0.039 0.000 0.749 26 L CB -0.588 41.473 42.059 0.002 0.000 0.901 26 L HN 0.520 nan 8.230 nan 0.000 0.433 27 S N 0.583 116.315 115.700 0.054 0.000 2.356 27 S HA -0.250 4.223 4.470 0.005 0.000 0.223 27 S C 1.782 176.390 174.600 0.013 0.000 1.032 27 S CA 2.055 60.275 58.200 0.035 0.000 1.005 27 S CB -0.319 62.876 63.200 -0.008 0.000 0.867 27 S HN 0.475 nan 8.310 nan 0.000 0.449 28 N N 0.738 119.445 118.700 0.011 0.000 2.272 28 N HA -0.109 4.634 4.740 0.005 0.000 0.185 28 N C 1.808 177.329 175.510 0.018 0.000 1.014 28 N CA 1.730 54.793 53.050 0.022 0.000 0.870 28 N CB -0.298 38.200 38.487 0.017 0.000 0.975 28 N HN 0.555 nan 8.380 nan 0.000 0.433 29 S N -0.654 115.061 115.700 0.026 0.000 2.423 29 S HA -0.106 4.367 4.470 0.005 0.000 0.231 29 S C 1.817 176.450 174.600 0.055 0.000 1.014 29 S CA 0.616 58.825 58.200 0.015 0.000 0.965 29 S CB -0.395 62.823 63.200 0.030 0.000 0.785 29 S HN 0.335 nan 8.310 nan 0.000 0.495 30 L N 0.404 121.650 121.223 0.038 0.000 2.068 30 L HA 0.509 4.852 4.340 0.005 0.000 0.204 30 L C 0.482 177.385 176.870 0.055 0.000 1.076 30 L CA 1.305 56.151 54.840 0.010 0.000 0.753 30 L CB -0.104 41.628 42.059 -0.545 0.000 0.910 30 L HN 0.544 nan 8.230 nan 0.000 0.439 31 L N -0.815 120.408 121.223 -0.000 0.000 2.528 31 L HA 0.359 4.702 4.340 0.005 0.000 0.267 31 L C 0.442 177.324 176.870 0.021 0.000 0.961 31 L CA -0.406 54.432 54.840 -0.004 0.000 0.866 31 L CB 1.338 43.397 42.059 0.001 0.000 1.248 31 L HN 0.031 nan 8.230 nan 0.000 0.404 32 R N 1.549 122.038 120.500 -0.019 0.000 2.189 32 R HA 0.147 4.490 4.340 0.005 0.000 0.203 32 R C 0.108 176.503 176.300 0.158 0.000 1.012 32 R CA 0.220 56.361 56.100 0.067 0.000 1.015 32 R CB 0.117 30.439 30.300 0.038 0.000 0.938 32 R HN 0.653 nan 8.270 nan 0.000 0.472 33 H N 2.051 121.120 119.070 -0.002 0.000 2.966 33 H HA 0.027 4.586 4.556 0.005 0.000 0.217 33 H C 1.140 176.420 175.328 -0.079 0.000 1.906 33 H CA -0.429 55.570 56.048 -0.082 0.000 1.351 33 H CB -0.018 29.719 29.762 -0.041 0.000 1.722 33 H HN 0.393 nan 8.280 nan 0.000 0.562 34 H N 0.262 119.414 119.070 0.135 0.000 2.456 34 H HA -0.119 4.440 4.556 0.005 0.000 0.296 34 H C 0.681 176.069 175.328 0.101 0.000 1.079 34 H CA 1.022 57.121 56.048 0.086 0.000 1.322 34 H CB -0.076 29.703 29.762 0.028 0.000 1.388 34 H HN 0.505 nan 8.280 nan 0.000 0.538 35 N N 0.236 118.858 118.700 -0.130 0.000 2.512 35 N HA -0.028 4.715 4.740 0.005 0.000 0.183 35 N C 1.497 177.059 175.510 0.087 0.000 1.073 35 N CA 0.425 53.488 53.050 0.021 0.000 0.911 35 N CB 0.088 38.533 38.487 -0.070 0.000 0.964 35 N HN 0.244 nan 8.380 nan 0.000 0.447 36 M N 0.270 119.933 119.600 0.104 0.000 2.492 36 M HA 0.077 4.560 4.480 0.005 0.000 0.262 36 M C 0.066 176.523 176.300 0.261 0.000 1.090 36 M CA 0.593 55.987 55.300 0.157 0.000 1.110 36 M CB 0.004 32.692 32.600 0.146 0.000 1.407 36 M HN -0.143 nan 8.290 nan 0.000 0.470 37 V N 1.539 121.614 119.914 0.269 0.000 2.398 37 V HA 0.309 4.432 4.120 0.005 0.000 0.286 37 V C -0.697 175.649 176.094 0.421 0.000 1.026 37 V CA -0.791 61.687 62.300 0.297 0.000 0.868 37 V CB 0.874 32.848 31.823 0.251 0.000 0.982 37 V HN 0.364 nan 8.190 nan 0.000 0.443 38 Y N 1.976 122.450 120.300 0.289 0.000 2.609 38 Y HA 0.820 5.373 4.550 0.005 0.000 0.342 38 Y C -0.347 175.675 175.900 0.203 0.000 1.058 38 Y CA -1.287 56.994 58.100 0.302 0.000 1.055 38 Y CB 1.848 40.431 38.460 0.205 0.000 1.292 38 Y HN 0.438 nan 8.280 nan 0.000 0.476 39 S N 1.391 117.209 115.700 0.197 0.000 2.475 39 S HA 0.522 4.995 4.470 0.005 0.000 0.298 39 S C -0.376 174.339 174.600 0.193 0.000 1.119 39 S CA -0.276 57.849 58.200 -0.125 0.000 1.085 39 S CB 0.417 63.356 63.200 -0.435 0.000 1.028 39 S HN 1.072 nan 8.310 nan 0.000 0.489 40 T N 2.055 116.714 114.554 0.175 0.000 2.900 40 T HA 0.505 4.858 4.350 0.005 0.000 0.307 40 T C 0.439 175.205 174.700 0.111 0.000 1.065 40 T CA -0.107 62.130 62.100 0.230 0.000 1.105 40 T CB 0.641 69.650 68.868 0.235 0.000 0.979 40 T HN 0.866 nan 8.240 nan 0.000 0.544 41 T N -2.262 112.354 114.554 0.103 0.000 2.812 41 T HA 0.481 4.834 4.350 0.005 0.000 0.294 41 T C 1.344 176.072 174.700 0.046 0.000 1.159 41 T CA -0.233 61.907 62.100 0.065 0.000 1.008 41 T CB 1.163 70.074 68.868 0.072 0.000 1.289 41 T HN 0.805 nan 8.240 nan 0.000 0.514 42 S N 0.033 115.752 115.700 0.032 0.000 2.465 42 S HA -0.129 4.344 4.470 0.005 0.000 0.241 42 S C 1.799 176.399 174.600 -0.001 0.000 1.000 42 S CA 0.624 58.831 58.200 0.012 0.000 0.964 42 S CB -0.718 62.489 63.200 0.011 0.000 0.763 42 S HN 0.725 nan 8.310 nan 0.000 0.512 43 R N 1.499 122.006 120.500 0.011 0.000 2.159 43 R HA -0.044 4.299 4.340 0.005 0.000 0.237 43 R C 2.099 178.391 176.300 -0.013 0.000 1.131 43 R CA 1.527 57.628 56.100 0.001 0.000 0.982 43 R CB -0.390 29.919 30.300 0.014 0.000 0.868 43 R HN 0.728 nan 8.270 nan 0.000 0.453 44 S N -1.139 114.557 115.700 -0.006 0.000 2.572 44 S HA 0.273 4.746 4.470 0.005 0.000 0.228 44 S C 1.609 176.184 174.600 -0.040 0.000 0.963 44 S CA 0.076 58.265 58.200 -0.019 0.000 0.939 44 S CB 1.043 64.244 63.200 0.002 0.000 0.804 44 S HN 0.262 nan 8.310 nan 0.000 0.480 45 A N 1.669 124.457 122.820 -0.054 0.000 1.933 45 A HA -0.108 4.215 4.320 0.005 0.000 0.218 45 A C 2.429 179.917 177.584 -0.160 0.000 1.175 45 A CA 1.542 53.524 52.037 -0.091 0.000 0.628 45 A CB -1.712 17.231 19.000 -0.094 0.000 0.814 45 A HN 1.040 nan 8.150 nan 0.000 0.444 46 C N -0.999 118.203 119.300 -0.163 0.000 2.413 46 C HA -0.143 4.320 4.460 0.005 0.000 0.277 46 C C 2.537 177.426 174.990 -0.169 0.000 1.265 46 C CA 1.045 59.937 59.018 -0.210 0.000 1.752 46 C CB -1.749 25.895 27.740 -0.160 0.000 1.998 46 C HN 0.660 nan 8.230 nan 0.000 0.489 47 Q N 0.848 120.585 119.800 -0.105 0.000 2.084 47 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 47 Q C 2.458 178.423 176.000 -0.058 0.000 0.978 47 Q CA 1.777 57.539 55.803 -0.069 0.000 0.844 47 Q CB -0.324 28.386 28.738 -0.046 0.000 0.898 47 Q HN 0.635 nan 8.270 nan 0.000 0.426 48 R N 1.195 121.656 120.500 -0.065 0.000 2.075 48 R HA -0.116 4.227 4.340 0.005 0.000 0.232 48 R C 2.002 178.262 176.300 -0.067 0.000 1.126 48 R CA 1.628 57.705 56.100 -0.038 0.000 0.963 48 R CB -0.167 30.117 30.300 -0.025 0.000 0.858 48 R HN 0.282 nan 8.270 nan 0.000 0.435 49 Q N 0.081 119.762 119.800 -0.199 0.000 2.112 49 Q HA -0.234 4.109 4.340 0.005 0.000 0.206 49 Q C 1.976 177.906 176.000 -0.117 0.000 0.987 49 Q CA 2.097 57.695 55.803 -0.342 0.000 0.858 49 Q CB -0.210 28.008 28.738 -0.866 0.000 0.905 49 Q HN 0.306 nan 8.270 nan 0.000 0.420 50 K N 1.176 121.520 120.400 -0.093 0.000 2.032 50 K HA -0.217 4.106 4.320 0.005 0.000 0.209 50 K C 2.082 178.757 176.600 0.125 0.000 1.048 50 K CA 1.443 57.744 56.287 0.024 0.000 0.927 50 K CB -0.037 32.462 32.500 -0.002 0.000 0.712 50 K HN -0.032 nan 8.250 nan 0.000 0.441 51 K N 0.615 121.079 120.400 0.108 0.000 2.097 51 K HA -0.103 4.220 4.320 0.005 0.000 0.206 51 K C 1.784 178.577 176.600 0.322 0.000 1.049 51 K CA 1.544 57.935 56.287 0.172 0.000 0.933 51 K CB 0.056 32.627 32.500 0.118 0.000 0.717 51 K HN 0.241 nan 8.250 nan 0.000 0.442 52 V N -1.367 118.709 119.914 0.271 0.000 3.623 52 V HA 0.090 4.213 4.120 0.005 0.000 0.271 52 V C 0.198 176.426 176.094 0.224 0.000 1.248 52 V CA 0.270 62.756 62.300 0.310 0.000 1.156 52 V CB 0.085 32.045 31.823 0.229 0.000 0.870 52 V HN 0.002 nan 8.190 nan 0.000 0.453 53 T N 4.211 118.951 114.554 0.309 0.000 2.753 53 T HA 0.727 5.080 4.350 0.005 0.000 0.297 53 T C -0.757 174.108 174.700 0.275 0.000 0.981 53 T CA -0.046 62.218 62.100 0.272 0.000 0.956 53 T CB 0.298 69.452 68.868 0.476 0.000 0.936 53 T HN 0.630 nan 8.240 nan 0.000 0.463 54 F N -0.124 119.925 119.950 0.166 0.000 2.773 54 F HA 0.642 5.173 4.527 0.006 0.000 0.314 54 F C -1.105 174.729 175.800 0.057 0.000 1.160 54 F CA -1.642 56.417 58.000 0.098 0.000 0.920 54 F CB 0.767 39.816 39.000 0.082 0.000 1.323 54 F HN 0.237 nan 8.300 nan 0.000 0.457 55 D N 0.814 121.400 120.400 0.309 0.000 2.302 55 D HA 0.440 5.083 4.640 0.005 0.000 0.248 55 D C -0.868 175.578 176.300 0.243 0.000 1.094 55 D CA -0.042 54.061 54.000 0.172 0.000 0.897 55 D CB 0.957 41.824 40.800 0.112 0.000 1.200 55 D HN 0.565 nan 8.370 nan 0.000 0.429 56 R N 1.887 122.464 120.500 0.130 0.000 2.393 56 R HA 0.536 4.879 4.340 0.005 0.000 0.310 56 R C -0.963 175.369 176.300 0.053 0.000 0.968 56 R CA -0.831 55.339 56.100 0.116 0.000 0.867 56 R CB 1.012 31.347 30.300 0.059 0.000 1.124 56 R HN 0.448 nan 8.270 nan 0.000 0.450 57 L N -0.462 120.788 121.223 0.044 0.000 2.322 57 L HA 0.643 4.987 4.340 0.005 0.000 0.281 57 L C -0.614 176.256 176.870 -0.000 0.000 1.014 57 L CA -0.384 54.463 54.840 0.012 0.000 0.815 57 L CB 1.903 43.966 42.059 0.007 0.000 1.247 57 L HN 0.558 nan 8.230 nan 0.000 0.421 58 Q N 2.808 122.598 119.800 -0.016 0.000 2.285 58 Q HA 0.741 5.084 4.340 0.005 0.000 0.269 58 Q C -2.030 173.947 176.000 -0.037 0.000 1.030 58 Q CA -0.685 55.102 55.803 -0.028 0.000 0.788 58 Q CB 2.646 31.355 28.738 -0.049 0.000 1.266 58 Q HN 0.742 nan 8.270 nan 0.000 0.438 59 V N 5.550 125.450 119.914 -0.023 0.000 2.482 59 V HA 0.433 4.556 4.120 0.005 0.000 0.295 59 V C -0.556 175.552 176.094 0.024 0.000 1.026 59 V CA -0.615 61.673 62.300 -0.020 0.000 0.856 59 V CB 1.517 33.327 31.823 -0.021 0.000 1.001 59 V HN 0.742 nan 8.190 nan 0.000 0.424 60 L N 5.329 126.527 121.223 -0.043 0.000 2.309 60 L HA 0.688 5.031 4.340 0.005 0.000 0.282 60 L C -0.096 176.806 176.870 0.053 0.000 1.036 60 L CA -0.437 54.353 54.840 -0.083 0.000 0.806 60 L CB 1.601 43.434 42.059 -0.376 0.000 1.220 60 L HN 0.743 nan 8.230 nan 0.000 0.429 61 D N 0.150 120.657 120.400 0.179 0.000 2.650 61 D HA 0.192 4.835 4.640 0.005 0.000 0.255 61 D C 0.845 177.212 176.300 0.111 0.000 1.135 61 D CA -0.232 53.847 54.000 0.132 0.000 1.099 61 D CB 1.051 41.943 40.800 0.154 0.000 1.273 61 D HN 0.417 nan 8.370 nan 0.000 0.628 62 S N -0.956 114.743 115.700 -0.000 0.000 2.399 62 S HA -0.232 4.242 4.470 0.005 0.000 0.231 62 S C 1.612 176.190 174.600 -0.035 0.000 1.022 62 S CA 0.951 59.118 58.200 -0.056 0.000 0.983 62 S CB -0.857 62.255 63.200 -0.146 0.000 0.803 62 S HN 0.502 nan 8.310 nan 0.000 0.480 63 H N -0.061 119.066 119.070 0.095 0.000 2.353 63 H HA -0.044 4.515 4.556 0.005 0.000 0.300 63 H C 1.970 177.310 175.328 0.021 0.000 1.090 63 H CA 1.721 57.811 56.048 0.070 0.000 1.327 63 H CB -0.888 28.944 29.762 0.116 0.000 1.383 63 H HN 0.657 nan 8.280 nan 0.000 0.508 64 Y N 2.162 122.480 120.300 0.031 0.000 2.145 64 Y HA -0.234 4.319 4.550 0.005 0.000 0.286 64 Y C 2.437 178.268 175.900 -0.115 0.000 1.145 64 Y CA 1.536 59.519 58.100 -0.196 0.000 1.148 64 Y CB 0.029 38.238 38.460 -0.418 0.000 0.981 64 Y HN 0.050 nan 8.280 nan 0.000 0.507 65 Q N 0.213 120.057 119.800 0.072 0.000 2.167 65 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 65 Q C 1.750 177.705 176.000 -0.074 0.000 0.970 65 Q CA 1.565 57.371 55.803 0.005 0.000 0.855 65 Q CB -0.408 28.373 28.738 0.070 0.000 0.911 65 Q HN 0.590 nan 8.270 nan 0.000 0.438 66 D N 0.046 120.421 120.400 -0.042 0.000 2.117 66 D HA -0.097 4.546 4.640 0.005 0.000 0.198 66 D C 2.084 178.340 176.300 -0.074 0.000 0.982 66 D CA 0.778 54.760 54.000 -0.031 0.000 0.828 66 D CB -0.044 40.770 40.800 0.024 0.000 0.967 66 D HN 0.027 nan 8.370 nan 0.000 0.464 67 V N 1.072 120.907 119.914 -0.133 0.000 2.358 67 V HA -0.190 3.933 4.120 0.005 0.000 0.246 67 V C 2.440 178.413 176.094 -0.202 0.000 1.047 67 V CA 0.903 63.098 62.300 -0.176 0.000 1.035 67 V CB -0.392 31.276 31.823 -0.258 0.000 0.658 67 V HN 0.131 nan 8.190 nan 0.000 0.452 68 L N 0.286 121.315 121.223 -0.324 0.000 2.046 68 L HA -0.173 4.170 4.340 0.005 0.000 0.208 68 L C 2.369 179.163 176.870 -0.127 0.000 1.077 68 L CA 1.949 56.625 54.840 -0.274 0.000 0.747 68 L CB -0.731 41.114 42.059 -0.356 0.000 0.896 68 L HN 0.238 nan 8.230 nan 0.000 0.432 69 K N -0.493 119.850 120.400 -0.095 0.000 2.063 69 K HA -0.202 4.121 4.320 0.005 0.000 0.208 69 K C 1.963 178.545 176.600 -0.031 0.000 1.048 69 K CA 1.902 58.160 56.287 -0.048 0.000 0.928 69 K CB -0.215 32.265 32.500 -0.033 0.000 0.713 69 K HN 0.461 nan 8.250 nan 0.000 0.442 70 E N 0.365 120.548 120.200 -0.028 0.000 2.085 70 E HA -0.180 4.173 4.350 0.005 0.000 0.194 70 E C 2.052 178.658 176.600 0.010 0.000 0.994 70 E CA 1.317 57.717 56.400 0.000 0.000 0.801 70 E CB -0.045 29.666 29.700 0.017 0.000 0.743 70 E HN 0.036 nan 8.360 nan 0.000 0.453 71 V N 1.449 121.368 119.914 0.007 0.000 2.343 71 V HA -0.267 3.856 4.120 0.005 0.000 0.247 71 V C 2.090 178.179 176.094 -0.008 0.000 1.051 71 V CA 1.784 64.094 62.300 0.017 0.000 1.036 71 V CB -0.341 31.496 31.823 0.023 0.000 0.654 71 V HN 0.193 nan 8.190 nan 0.000 0.451 72 K N 0.060 120.448 120.400 -0.020 0.000 2.097 72 K HA -0.072 4.251 4.320 0.005 0.000 0.205 72 K C 2.302 178.898 176.600 -0.008 0.000 1.050 72 K CA 1.320 57.597 56.287 -0.017 0.000 0.938 72 K CB -0.372 32.115 32.500 -0.022 0.000 0.718 72 K HN 0.471 nan 8.250 nan 0.000 0.442 73 A N 1.592 124.408 122.820 -0.007 0.000 1.902 73 A HA -0.127 4.196 4.320 0.005 0.000 0.217 73 A C 2.374 179.957 177.584 -0.002 0.000 1.181 73 A CA 1.876 53.912 52.037 -0.002 0.000 0.623 73 A CB -0.667 18.333 19.000 -0.000 0.000 0.818 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -0.206 122.612 122.820 -0.003 0.000 1.930 74 A HA 0.196 4.519 4.320 0.005 0.000 0.217 74 A C 2.468 180.043 177.584 -0.016 0.000 1.175 74 A CA 1.922 53.953 52.037 -0.010 0.000 0.627 74 A CB -0.951 18.040 19.000 -0.015 0.000 0.815 74 A HN 1.075 nan 8.150 nan 0.000 0.443 75 A N 0.442 123.254 122.820 -0.013 0.000 1.972 75 A HA -0.082 4.241 4.320 0.005 0.000 0.219 75 A C 2.395 179.981 177.584 0.003 0.000 1.169 75 A CA 2.108 54.141 52.037 -0.006 0.000 0.635 75 A CB -0.916 18.088 19.000 0.006 0.000 0.810 75 A HN 1.044 nan 8.150 nan 0.000 0.446 76 S N -0.176 115.526 115.700 0.003 0.000 2.507 76 S HA -0.091 4.382 4.470 0.005 0.000 0.235 76 S C 1.466 176.068 174.600 0.004 0.000 0.988 76 S CA 1.250 59.454 58.200 0.007 0.000 0.944 76 S CB -0.315 62.888 63.200 0.006 0.000 0.762 76 S HN 0.645 nan 8.310 nan 0.000 0.526 77 K N 0.712 121.111 120.400 -0.001 0.000 2.418 77 K HA 0.223 4.546 4.320 0.005 0.000 0.195 77 K C -0.165 176.433 176.600 -0.004 0.000 1.035 77 K CA 0.054 56.340 56.287 -0.002 0.000 1.003 77 K CB 0.146 32.643 32.500 -0.005 0.000 0.793 77 K HN 0.248 nan 8.250 nan 0.000 0.494 78 V N 2.298 122.209 119.914 -0.004 0.000 2.546 78 V HA 0.114 4.237 4.120 0.005 0.000 0.284 78 V C -0.056 176.040 176.094 0.002 0.000 1.050 78 V CA -0.530 61.766 62.300 -0.007 0.000 0.981 78 V CB 1.222 33.037 31.823 -0.012 0.000 0.990 78 V HN 0.077 nan 8.190 nan 0.000 0.474 79 K N 3.433 123.833 120.400 0.001 0.000 2.323 79 K HA 0.778 5.101 4.320 0.005 0.000 0.259 79 K C -0.755 175.848 176.600 0.005 0.000 0.947 79 K CA -0.417 55.875 56.287 0.007 0.000 0.819 79 K CB 1.599 34.103 32.500 0.008 0.000 1.109 79 K HN 0.837 nan 8.250 nan 0.000 0.429 80 A N 3.785 126.612 122.820 0.011 0.000 2.401 80 A HA 0.567 4.890 4.320 0.005 0.000 0.310 80 A C -1.279 176.319 177.584 0.024 0.000 1.075 80 A CA -1.006 51.037 52.037 0.010 0.000 0.746 80 A CB 1.131 20.131 19.000 0.000 0.000 1.277 80 A HN 0.799 nan 8.150 nan 0.000 0.425 81 N N 0.589 119.305 118.700 0.027 0.000 2.443 81 N HA 0.479 5.222 4.740 0.005 0.000 0.293 81 N C -0.652 174.882 175.510 0.041 0.000 1.159 81 N CA -0.498 52.571 53.050 0.032 0.000 0.904 81 N CB 1.365 39.867 38.487 0.025 0.000 1.214 81 N HN 0.619 nan 8.380 nan 0.000 0.513 82 L N 1.277 122.520 121.223 0.034 0.000 2.439 82 L HA 0.146 4.489 4.340 0.005 0.000 0.269 82 L C -0.085 176.775 176.870 -0.016 0.000 1.179 82 L CA -0.449 54.401 54.840 0.015 0.000 0.828 82 L CB 0.344 42.397 42.059 -0.010 0.000 1.106 82 L HN 0.214 nan 8.230 nan 0.000 0.467 83 L N 1.921 123.121 121.223 -0.038 0.000 2.357 83 L HA 0.257 4.600 4.340 0.005 0.000 0.273 83 L C 0.470 177.246 176.870 -0.156 0.000 1.080 83 L CA 0.276 55.075 54.840 -0.068 0.000 0.803 83 L CB 1.670 43.700 42.059 -0.047 0.000 1.174 83 L HN 0.698 nan 8.230 nan 0.000 0.443 84 S N 1.383 116.999 115.700 -0.140 0.000 2.589 84 S HA 0.158 4.631 4.470 0.005 0.000 0.265 84 S C 1.347 175.835 174.600 -0.188 0.000 1.342 84 S CA -0.676 57.419 58.200 -0.176 0.000 1.005 84 S CB 0.717 63.835 63.200 -0.136 0.000 0.909 84 S HN 0.343 nan 8.310 nan 0.000 0.555 85 V N 1.527 121.315 119.914 -0.209 0.000 2.282 85 V HA -0.223 3.900 4.120 0.005 0.000 0.249 85 V C 2.794 178.845 176.094 -0.072 0.000 1.057 85 V CA 2.469 64.675 62.300 -0.157 0.000 1.032 85 V CB -1.341 30.395 31.823 -0.146 0.000 0.645 85 V HN 1.075 nan 8.190 nan 0.000 0.447 86 E N 0.248 120.389 120.200 -0.100 0.000 2.058 86 E HA -0.294 4.059 4.350 0.005 0.000 0.194 86 E C 2.152 178.769 176.600 0.029 0.000 0.997 86 E CA 1.946 58.298 56.400 -0.081 0.000 0.801 86 E CB -0.199 29.345 29.700 -0.261 0.000 0.746 86 E HN 0.729 nan 8.360 nan 0.000 0.450 87 E N 0.107 120.275 120.200 -0.054 0.000 2.058 87 E HA -0.207 4.146 4.350 0.005 0.000 0.194 87 E C 2.080 178.622 176.600 -0.096 0.000 0.997 87 E CA 1.036 57.395 56.400 -0.069 0.000 0.801 87 E CB -0.180 29.466 29.700 -0.090 0.000 0.746 87 E HN 0.425 nan 8.360 nan 0.000 0.450 88 A N 0.668 123.429 122.820 -0.099 0.000 1.930 88 A HA -0.179 4.144 4.320 0.005 0.000 0.217 88 A C 2.414 179.949 177.584 -0.081 0.000 1.175 88 A CA 1.100 53.069 52.037 -0.114 0.000 0.627 88 A CB -0.786 18.156 19.000 -0.096 0.000 0.815 88 A HN 0.364 nan 8.150 nan 0.000 0.443 89 C N -0.384 118.900 119.300 -0.027 0.000 2.413 89 C HA -0.065 4.398 4.460 0.005 0.000 0.277 89 C C 2.996 177.933 174.990 -0.088 0.000 1.265 89 C CA 1.425 60.417 59.018 -0.043 0.000 1.752 89 C CB -1.180 26.554 27.740 -0.010 0.000 1.998 89 C HN 0.591 nan 8.230 nan 0.000 0.489 90 S N 0.493 116.170 115.700 -0.039 0.000 2.607 90 S HA 0.134 4.607 4.470 0.005 0.000 0.224 90 S C 1.298 175.874 174.600 -0.041 0.000 0.969 90 S CA 0.513 58.689 58.200 -0.041 0.000 0.927 90 S CB -0.209 63.000 63.200 0.015 0.000 0.772 90 S HN 0.587 nan 8.310 nan 0.000 0.533 91 L N 1.234 122.394 121.223 -0.106 0.000 2.592 91 L HA 0.123 4.466 4.340 0.005 0.000 0.227 91 L C 0.246 177.057 176.870 -0.098 0.000 1.127 91 L CA 0.270 55.024 54.840 -0.143 0.000 0.884 91 L CB -0.132 41.727 42.059 -0.332 0.000 1.065 91 L HN 0.103 nan 8.230 nan 0.000 0.457 92 T N 1.942 116.434 114.554 -0.102 0.000 2.794 92 T HA 0.224 4.577 4.350 0.005 0.000 0.296 92 T C -2.333 172.236 174.700 -0.218 0.000 0.949 92 T CA -1.158 60.866 62.100 -0.126 0.000 1.101 92 T CB 1.047 69.847 68.868 -0.113 0.000 0.905 92 T HN -0.134 nan 8.240 nan 0.000 0.516 93 P HA 0.154 nan 4.420 nan 0.000 0.268 93 P C -1.908 175.113 177.300 -0.464 0.000 1.205 93 P CA -1.475 61.396 63.100 -0.382 0.000 0.771 93 P CB 0.143 31.740 31.700 -0.172 0.000 0.858 94 P HA -0.164 nan 4.420 nan 0.000 0.218 94 P C 0.535 177.439 177.300 -0.659 0.000 1.146 94 P CA 1.759 64.456 63.100 -0.670 0.000 0.813 94 P CB -0.140 31.078 31.700 -0.804 0.000 0.778 95 H N -2.297 116.669 119.070 -0.173 0.000 2.469 95 H HA 0.274 4.833 4.556 0.005 0.000 0.286 95 H C 0.385 175.641 175.328 -0.121 0.000 1.106 95 H CA -0.372 55.607 56.048 -0.115 0.000 1.055 95 H CB 0.011 29.723 29.762 -0.084 0.000 1.618 95 H HN 0.035 nan 8.280 nan 0.000 0.559 96 S N 1.211 116.858 115.700 -0.089 0.000 2.563 96 S HA 0.261 4.734 4.470 0.005 0.000 0.284 96 S C 0.732 175.280 174.600 -0.087 0.000 1.331 96 S CA -0.492 57.646 58.200 -0.103 0.000 1.047 96 S CB 0.341 63.475 63.200 -0.110 0.000 0.859 96 S HN 0.545 nan 8.310 nan 0.000 0.514 97 A N 4.788 127.528 122.820 -0.133 0.000 2.546 97 A HA 0.212 4.535 4.320 0.005 0.000 0.243 97 A C 0.677 178.236 177.584 -0.042 0.000 1.063 97 A CA -0.039 51.941 52.037 -0.094 0.000 0.757 97 A CB -0.063 18.838 19.000 -0.166 0.000 0.991 97 A HN 0.931 nan 8.150 nan 0.000 0.503 98 R N 2.274 122.752 120.500 -0.037 0.000 2.698 98 R HA 0.145 4.488 4.340 0.005 0.000 0.266 98 R C 0.652 176.880 176.300 -0.119 0.000 1.026 98 R CA 0.525 56.577 56.100 -0.080 0.000 1.102 98 R CB 0.324 30.584 30.300 -0.066 0.000 0.978 98 R HN 0.800 nan 8.270 nan 0.000 0.436 99 S N 1.489 117.017 115.700 -0.287 0.000 2.585 99 S HA 0.057 4.530 4.470 0.005 0.000 0.273 99 S C 0.775 175.193 174.600 -0.303 0.000 1.339 99 S CA -0.277 57.717 58.200 -0.343 0.000 1.028 99 S CB 0.881 63.555 63.200 -0.877 0.000 0.906 99 S HN 0.659 nan 8.310 nan 0.000 0.528 100 K N 2.210 122.408 120.400 -0.336 0.000 2.439 100 K HA 0.007 4.330 4.320 0.005 0.000 0.197 100 K C -0.034 176.143 176.600 -0.704 0.000 1.041 100 K CA 0.930 56.897 56.287 -0.534 0.000 0.970 100 K CB -0.113 31.963 32.500 -0.707 0.000 0.773 100 K HN 0.617 nan 8.250 nan 0.000 0.479 101 F N 0.374 120.169 119.950 -0.259 0.000 2.730 101 F HA 0.245 4.775 4.527 0.004 0.000 0.295 101 F C 1.062 176.803 175.800 -0.099 0.000 1.143 101 F CA -0.322 57.544 58.000 -0.223 0.000 1.367 101 F CB 0.652 39.384 39.000 -0.448 0.000 0.970 101 F HN 0.065 nan 8.300 nan 0.000 0.514 102 G N 0.520 109.295 108.800 -0.040 0.000 2.149 102 G HA2 -0.282 3.681 3.960 0.005 0.000 0.235 102 G HA3 -0.282 3.681 3.960 0.005 0.000 0.235 102 G C -0.382 174.609 174.900 0.152 0.000 1.018 102 G CA 0.171 45.298 45.100 0.045 0.000 0.728 102 G HN 0.559 nan 8.290 nan 0.000 0.508 103 Y N -2.624 117.690 120.300 0.023 0.000 2.638 103 Y HA 0.802 5.354 4.550 0.004 0.000 0.335 103 Y C 0.349 176.263 175.900 0.024 0.000 1.155 103 Y CA -1.109 57.005 58.100 0.024 0.000 1.046 103 Y CB 0.687 39.169 38.460 0.036 0.000 1.303 103 Y HN 0.711 nan 8.280 nan 0.000 0.460 104 G N -0.221 108.652 108.800 0.122 0.000 3.140 104 G HA2 0.544 4.507 3.960 0.005 0.000 0.271 104 G HA3 0.544 4.507 3.960 0.005 0.000 0.271 104 G C 0.150 175.095 174.900 0.074 0.000 1.370 104 G CA -0.749 44.364 45.100 0.022 0.000 1.014 104 G HN 1.180 nan 8.290 nan 0.000 0.541 105 A N -0.317 122.498 122.820 -0.008 0.000 1.908 105 A HA -0.058 4.266 4.320 0.005 0.000 0.218 105 A C 2.136 179.667 177.584 -0.087 0.000 1.181 105 A CA 2.350 54.353 52.037 -0.056 0.000 0.627 105 A CB -0.549 18.375 19.000 -0.127 0.000 0.818 105 A HN 0.635 nan 8.150 nan 0.000 0.445 106 K N -0.408 119.941 120.400 -0.086 0.000 2.063 106 K HA -0.222 4.102 4.320 0.005 0.000 0.208 106 K C 1.328 177.884 176.600 -0.072 0.000 1.048 106 K CA 1.825 58.053 56.287 -0.099 0.000 0.928 106 K CB -0.250 32.207 32.500 -0.072 0.000 0.713 106 K HN 0.450 nan 8.250 nan 0.000 0.442 107 D N 0.280 120.676 120.400 -0.008 0.000 2.117 107 D HA -0.140 4.503 4.640 0.005 0.000 0.197 107 D C 2.034 178.308 176.300 -0.044 0.000 0.987 107 D CA 1.120 55.124 54.000 0.007 0.000 0.829 107 D CB -0.180 40.682 40.800 0.103 0.000 0.961 107 D HN 0.075 nan 8.370 nan 0.000 0.460 108 V N 1.397 121.306 119.914 -0.009 0.000 2.295 108 V HA -0.235 3.888 4.120 0.005 0.000 0.246 108 V C 2.493 178.438 176.094 -0.249 0.000 1.049 108 V CA 1.605 63.864 62.300 -0.068 0.000 1.024 108 V CB -0.380 31.456 31.823 0.021 0.000 0.648 108 V HN 0.133 nan 8.190 nan 0.000 0.447 109 R N -0.956 119.393 120.500 -0.253 0.000 2.152 109 R HA -0.119 4.224 4.340 0.005 0.000 0.232 109 R C 1.945 177.949 176.300 -0.494 0.000 1.117 109 R CA 1.604 57.489 56.100 -0.359 0.000 0.981 109 R CB -0.480 29.664 30.300 -0.260 0.000 0.870 109 R HN 0.456 nan 8.270 nan 0.000 0.451 110 C N -0.473 118.627 119.300 -0.333 0.000 2.754 110 C HA 0.165 4.628 4.460 0.005 0.000 0.276 110 C C -0.127 174.784 174.990 -0.132 0.000 1.264 110 C CA -0.393 58.500 59.018 -0.209 0.000 1.700 110 C CB -1.458 26.228 27.740 -0.090 0.000 1.885 110 C HN 0.633 nan 8.230 nan 0.000 0.607 111 H N -0.345 118.694 119.070 -0.052 0.000 2.770 111 H HA -0.160 4.399 4.556 0.005 0.000 0.309 111 H C 0.693 175.983 175.328 -0.064 0.000 1.206 111 H CA 0.333 56.343 56.048 -0.063 0.000 1.147 111 H CB -1.591 28.135 29.762 -0.061 0.000 1.422 111 H HN 0.644 nan 8.280 nan 0.000 0.420 112 A N 0.860 123.673 122.820 -0.012 0.000 2.498 112 A HA 0.151 4.474 4.320 0.005 0.000 0.239 112 A C 1.811 179.367 177.584 -0.045 0.000 1.068 112 A CA 0.410 52.433 52.037 -0.022 0.000 0.766 112 A CB 0.278 19.260 19.000 -0.029 0.000 1.003 112 A HN 0.624 nan 8.150 nan 0.000 0.497 113 R N 1.456 121.937 120.500 -0.031 0.000 2.112 113 R HA -0.230 4.113 4.340 0.005 0.000 0.242 113 R C 1.940 178.196 176.300 -0.072 0.000 1.137 113 R CA 2.416 58.492 56.100 -0.039 0.000 0.944 113 R CB -0.312 29.976 30.300 -0.021 0.000 0.857 113 R HN 0.853 nan 8.270 nan 0.000 0.435 114 K N -0.332 120.024 120.400 -0.074 0.000 2.026 114 K HA -0.127 4.196 4.320 0.005 0.000 0.208 114 K C 2.031 178.449 176.600 -0.303 0.000 1.048 114 K CA 1.536 57.766 56.287 -0.095 0.000 0.929 114 K CB -0.216 32.276 32.500 -0.013 0.000 0.713 114 K HN 0.308 nan 8.250 nan 0.000 0.439 115 A N 0.486 123.024 122.820 -0.470 0.000 1.858 115 A HA -0.122 4.202 4.320 0.005 0.000 0.216 115 A C 2.250 179.538 177.584 -0.493 0.000 1.190 115 A CA 1.795 53.259 52.037 -0.956 0.000 0.617 115 A CB -0.734 17.949 19.000 -0.527 0.000 0.827 115 A HN 0.179 nan 8.150 nan 0.000 0.443 116 V N -0.169 119.605 119.914 -0.233 0.000 2.427 116 V HA -0.206 3.917 4.120 0.005 0.000 0.248 116 V C 2.716 178.749 176.094 -0.102 0.000 1.051 116 V CA 2.360 64.586 62.300 -0.124 0.000 1.048 116 V CB -1.248 30.538 31.823 -0.062 0.000 0.666 116 V HN 0.620 nan 8.190 nan 0.000 0.456 117 T N -1.229 113.269 114.554 -0.093 0.000 2.684 117 T HA -0.260 4.093 4.350 0.005 0.000 0.267 117 T C 1.863 176.551 174.700 -0.020 0.000 1.036 117 T CA 1.910 63.983 62.100 -0.044 0.000 1.148 117 T CB -0.439 68.415 68.868 -0.023 0.000 0.863 117 T HN 0.629 nan 8.240 nan 0.000 0.436 118 H N 0.532 119.514 119.070 -0.146 0.000 2.353 118 H HA 0.001 4.561 4.556 0.007 0.000 0.300 118 H C 2.306 177.601 175.328 -0.056 0.000 1.090 118 H CA 1.288 57.276 56.048 -0.100 0.000 1.327 118 H CB -0.207 29.533 29.762 -0.037 0.000 1.383 118 H HN 0.314 nan 8.280 nan 0.000 0.508 119 I N 1.117 121.598 120.570 -0.148 0.000 2.179 119 I HA -0.308 3.865 4.170 0.005 0.000 0.242 119 I C 2.262 178.335 176.117 -0.073 0.000 1.088 119 I CA 1.033 62.260 61.300 -0.122 0.000 1.357 119 I CB -0.317 37.651 38.000 -0.055 0.000 1.051 119 I HN 0.292 nan 8.210 nan 0.000 0.409 120 N N 0.580 119.248 118.700 -0.054 0.000 2.149 120 N HA -0.178 4.565 4.740 0.005 0.000 0.188 120 N C 2.070 177.596 175.510 0.027 0.000 1.019 120 N CA 1.908 54.962 53.050 0.007 0.000 0.857 120 N CB -0.462 38.018 38.487 -0.012 0.000 0.997 120 N HN 0.446 nan 8.380 nan 0.000 0.426 121 S N 0.020 115.688 115.700 -0.054 0.000 2.383 121 S HA -0.029 4.444 4.470 0.005 0.000 0.227 121 S C 2.171 176.706 174.600 -0.108 0.000 1.026 121 S CA 0.825 58.983 58.200 -0.070 0.000 0.981 121 S CB -0.612 62.545 63.200 -0.073 0.000 0.818 121 S HN 0.032 nan 8.310 nan 0.000 0.472 122 V N 0.843 120.641 119.914 -0.193 0.000 2.358 122 V HA -0.115 4.008 4.120 0.005 0.000 0.246 122 V C 2.239 178.325 176.094 -0.013 0.000 1.047 122 V CA 1.764 63.969 62.300 -0.160 0.000 1.035 122 V CB -1.071 30.622 31.823 -0.217 0.000 0.658 122 V HN 0.706 nan 8.190 nan 0.000 0.452 123 W N 1.393 122.621 121.300 -0.121 0.000 2.335 123 W HA -0.247 4.416 4.660 0.004 0.000 0.311 123 W C 2.544 179.025 176.519 -0.063 0.000 1.213 123 W CA 2.341 59.641 57.345 -0.075 0.000 1.274 123 W CB -0.114 29.309 29.460 -0.061 0.000 1.148 123 W HN 0.238 nan 8.180 nan 0.000 0.498 124 K N 0.537 120.960 120.400 0.038 0.000 2.063 124 K HA -0.277 4.046 4.320 0.005 0.000 0.208 124 K C 1.737 178.257 176.600 -0.133 0.000 1.048 124 K CA 2.303 58.558 56.287 -0.053 0.000 0.928 124 K CB -0.609 31.895 32.500 0.006 0.000 0.713 124 K HN 0.017 nan 8.250 nan 0.000 0.442 125 D N 0.168 120.499 120.400 -0.115 0.000 2.144 125 D HA -0.131 4.512 4.640 0.005 0.000 0.199 125 D C 1.923 178.124 176.300 -0.165 0.000 0.984 125 D CA 0.891 54.821 54.000 -0.117 0.000 0.834 125 D CB 0.079 40.823 40.800 -0.094 0.000 0.955 125 D HN 0.220 nan 8.370 nan 0.000 0.465 126 L N -0.080 120.999 121.223 -0.239 0.000 2.131 126 L HA -0.108 4.235 4.340 0.005 0.000 0.210 126 L C 2.320 178.984 176.870 -0.343 0.000 1.092 126 L CA 0.578 55.235 54.840 -0.305 0.000 0.759 126 L CB -0.270 41.536 42.059 -0.422 0.000 0.903 126 L HN 0.222 nan 8.230 nan 0.000 0.435 127 L N -0.914 120.067 121.223 -0.403 0.000 2.240 127 L HA -0.117 4.226 4.340 0.005 0.000 0.211 127 L C 2.080 178.842 176.870 -0.180 0.000 1.106 127 L CA 0.987 55.635 54.840 -0.320 0.000 0.793 127 L CB -0.218 41.646 42.059 -0.324 0.000 0.927 127 L HN 0.309 nan 8.230 nan 0.000 0.446 128 E N -1.298 118.813 120.200 -0.149 0.000 2.389 128 E HA -0.007 4.346 4.350 0.005 0.000 0.199 128 E C 0.029 176.581 176.600 -0.081 0.000 0.978 128 E CA 0.035 56.378 56.400 -0.095 0.000 0.912 128 E CB 0.615 30.270 29.700 -0.075 0.000 0.907 128 E HN 0.136 nan 8.360 nan 0.000 0.494 129 D N 0.231 120.575 120.400 -0.094 0.000 2.620 129 D HA 0.078 4.721 4.640 0.005 0.000 0.252 129 D C -0.069 176.181 176.300 -0.083 0.000 1.207 129 D CA -0.355 53.601 54.000 -0.073 0.000 0.884 129 D CB 1.491 42.254 40.800 -0.062 0.000 1.262 129 D HN -0.073 nan 8.370 nan 0.000 0.552 130 S N 1.623 117.282 115.700 -0.067 0.000 2.568 130 S HA 0.133 4.606 4.470 0.005 0.000 0.232 130 S C 1.229 175.801 174.600 -0.048 0.000 0.975 130 S CA 0.355 58.516 58.200 -0.066 0.000 0.949 130 S CB -0.028 63.138 63.200 -0.057 0.000 0.829 130 S HN 0.354 nan 8.310 nan 0.000 0.479 131 V N -2.756 117.135 119.914 -0.039 0.000 3.350 131 V HA 0.349 4.472 4.120 0.005 0.000 0.246 131 V C 0.445 176.531 176.094 -0.013 0.000 1.363 131 V CA 0.226 62.513 62.300 -0.023 0.000 1.162 131 V CB -0.594 31.219 31.823 -0.017 0.000 0.947 131 V HN 0.274 nan 8.190 nan 0.000 0.454 132 T N 4.806 119.350 114.554 -0.016 0.000 2.769 132 T HA 0.348 4.702 4.350 0.005 0.000 0.293 132 T C -2.478 172.223 174.700 0.002 0.000 0.931 132 T CA -0.283 61.817 62.100 -0.000 0.000 1.139 132 T CB 0.698 69.565 68.868 -0.001 0.000 0.881 132 T HN 0.371 nan 8.240 nan 0.000 0.532 133 P HA 0.121 nan 4.420 nan 0.000 0.264 133 P C -0.197 177.099 177.300 -0.006 0.000 1.183 133 P CA -0.054 63.054 63.100 0.014 0.000 0.763 133 P CB 0.336 32.078 31.700 0.070 0.000 0.807 134 I N 2.381 122.931 120.570 -0.033 0.000 2.395 134 I HA 0.129 4.302 4.170 0.005 0.000 0.289 134 I C 0.965 177.063 176.117 -0.031 0.000 1.023 134 I CA -0.413 60.875 61.300 -0.020 0.000 1.350 134 I CB 0.648 38.630 38.000 -0.030 0.000 1.409 134 I HN 0.311 nan 8.210 nan 0.000 0.507 135 D N 4.425 124.825 120.400 -0.000 0.000 2.423 135 D HA 0.164 4.807 4.640 0.005 0.000 0.238 135 D C -0.296 175.976 176.300 -0.047 0.000 1.142 135 D CA 0.294 54.279 54.000 -0.025 0.000 0.884 135 D CB 0.817 41.621 40.800 0.007 0.000 1.199 135 D HN 0.616 nan 8.370 nan 0.000 0.438 136 T N -0.762 113.732 114.554 -0.100 0.000 2.916 136 T HA 0.608 4.961 4.350 0.005 0.000 0.292 136 T C -0.295 174.258 174.700 -0.245 0.000 1.055 136 T CA -0.969 61.038 62.100 -0.155 0.000 1.009 136 T CB 1.475 70.270 68.868 -0.121 0.000 1.118 136 T HN 0.212 nan 8.240 nan 0.000 0.497 137 T N 2.176 116.431 114.554 -0.499 0.000 2.837 137 T HA 0.563 4.916 4.350 0.005 0.000 0.285 137 T C -0.277 174.121 174.700 -0.503 0.000 0.984 137 T CA -0.611 61.147 62.100 -0.569 0.000 1.049 137 T CB 0.713 69.080 68.868 -0.836 0.000 0.947 137 T HN 0.720 nan 8.240 nan 0.000 0.472 138 I N 3.967 124.412 120.570 -0.208 0.000 2.354 138 I HA 0.489 4.662 4.170 0.005 0.000 0.292 138 I C -0.983 175.134 176.117 0.000 0.000 0.989 138 I CA -0.775 60.494 61.300 -0.052 0.000 1.188 138 I CB 0.616 38.646 38.000 0.049 0.000 1.342 138 I HN 0.392 nan 8.210 nan 0.000 0.457 139 M N 6.373 126.027 119.600 0.090 0.000 2.591 139 M HA 0.514 4.997 4.480 0.005 0.000 0.306 139 M C -0.510 175.849 176.300 0.098 0.000 1.190 139 M CA -0.646 54.726 55.300 0.120 0.000 0.889 139 M CB 1.822 34.561 32.600 0.232 0.000 1.728 139 M HN 0.598 nan 8.290 nan 0.000 0.458 140 A N 2.442 125.301 122.820 0.065 0.000 2.289 140 A HA 0.480 4.803 4.320 0.005 0.000 0.298 140 A C -0.068 177.550 177.584 0.057 0.000 1.208 140 A CA -0.527 51.541 52.037 0.052 0.000 0.845 140 A CB 0.185 19.203 19.000 0.030 0.000 1.125 140 A HN 0.748 nan 8.150 nan 0.000 0.517 141 K N 2.142 122.578 120.400 0.060 0.000 2.382 141 K HA 0.075 4.398 4.320 0.005 0.000 0.275 141 K C -0.612 175.995 176.600 0.012 0.000 1.009 141 K CA 0.217 56.526 56.287 0.036 0.000 0.970 141 K CB 0.481 33.008 32.500 0.045 0.000 0.934 141 K HN 0.756 nan 8.250 nan 0.000 0.479 142 N N 2.814 121.491 118.700 -0.038 0.000 2.500 142 N HA 0.094 4.837 4.740 0.005 0.000 0.236 142 N C -1.156 174.236 175.510 -0.197 0.000 1.022 142 N CA -0.288 52.703 53.050 -0.098 0.000 0.935 142 N CB 0.900 39.316 38.487 -0.120 0.000 1.147 142 N HN 0.393 nan 8.380 nan 0.000 0.512 143 E N 1.024 121.108 120.200 -0.195 0.000 2.288 143 E HA 0.414 4.767 4.350 0.005 0.000 0.268 143 E C -0.857 175.390 176.600 -0.588 0.000 0.885 143 E CA -0.944 55.232 56.400 -0.374 0.000 0.767 143 E CB 2.570 32.106 29.700 -0.273 0.000 1.220 143 E HN 0.102 nan 8.360 nan 0.000 0.427 144 V N 3.299 122.729 119.914 -0.806 0.000 2.481 144 V HA 0.486 4.609 4.120 0.005 0.000 0.286 144 V C -0.724 174.756 176.094 -1.023 0.000 1.042 144 V CA -0.140 61.700 62.300 -0.768 0.000 0.928 144 V CB 0.263 31.753 31.823 -0.556 0.000 0.986 144 V HN 0.519 nan 8.190 nan 0.000 0.462 145 F N 1.897 121.511 119.950 -0.559 0.000 2.715 145 F HA 0.574 5.104 4.527 0.005 0.000 0.318 145 F C -0.041 175.544 175.800 -0.358 0.000 1.141 145 F CA -0.720 57.007 58.000 -0.455 0.000 0.950 145 F CB 1.294 40.000 39.000 -0.491 0.000 1.374 145 F HN 0.520 nan 8.300 nan 0.000 0.477 146 C N 2.793 122.184 119.300 0.151 0.000 2.358 146 C HA 0.806 5.269 4.460 0.005 0.000 0.342 146 C C 0.119 175.327 174.990 0.363 0.000 1.234 146 C CA -0.659 58.488 59.018 0.215 0.000 1.969 146 C CB -0.067 27.752 27.740 0.133 0.000 2.346 146 C HN 0.710 nan 8.230 nan 0.000 0.525 147 V N 4.260 124.410 119.914 0.393 0.000 3.139 147 V HA 0.338 4.462 4.120 0.005 0.000 0.307 147 V C -0.193 175.983 176.094 0.136 0.000 1.095 147 V CA 0.140 62.598 62.300 0.265 0.000 1.160 147 V CB 0.726 32.625 31.823 0.126 0.000 1.003 147 V HN 0.954 nan 8.190 nan 0.000 0.489 148 Q N 2.865 122.706 119.800 0.069 0.000 3.090 148 Q HA 0.539 4.882 4.340 0.005 0.000 0.241 148 Q C -2.599 173.402 176.000 0.003 0.000 0.958 148 Q CA -1.143 54.679 55.803 0.032 0.000 0.715 148 Q CB 0.894 29.645 28.738 0.022 0.000 1.298 148 Q HN 0.893 nan 8.270 nan 0.000 0.468 154 R N 0.784 121.154 120.500 -0.216 0.000 2.686 154 R HA 0.489 4.832 4.340 0.005 0.000 0.286 154 R C -0.840 175.388 176.300 -0.120 0.000 0.969 154 R CA -0.826 55.075 56.100 -0.331 0.000 0.898 154 R CB 2.501 32.376 30.300 -0.708 0.000 1.183 154 R HN 0.252 nan 8.270 nan 0.000 0.456 155 K N 3.300 123.695 120.400 -0.007 0.000 2.350 155 K HA 0.161 4.484 4.320 0.005 0.000 0.279 155 K C -1.990 174.619 176.600 0.015 0.000 1.027 155 K CA -1.304 54.941 56.287 -0.068 0.000 0.969 155 K CB 0.353 32.669 32.500 -0.307 0.000 0.954 155 K HN 0.306 nan 8.250 nan 0.000 0.474 156 P HA 0.022 nan 4.420 nan 0.000 0.274 156 P C -0.839 176.497 177.300 0.060 0.000 1.237 156 P CA -0.417 62.697 63.100 0.023 0.000 0.793 156 P CB 0.618 32.316 31.700 -0.004 0.000 0.977 157 A N 3.069 125.932 122.820 0.073 0.000 2.540 157 A HA 0.068 4.391 4.320 0.005 0.000 0.239 157 A C 0.701 178.329 177.584 0.074 0.000 1.061 157 A CA -0.032 52.060 52.037 0.091 0.000 0.758 157 A CB -0.387 18.652 19.000 0.066 0.000 0.991 157 A HN 0.436 nan 8.150 nan 0.000 0.502 158 R N 0.845 121.406 120.500 0.102 0.000 2.641 158 R HA 0.374 4.717 4.340 0.005 0.000 0.269 158 R C -0.690 175.661 176.300 0.085 0.000 1.074 158 R CA -0.128 56.031 56.100 0.097 0.000 1.133 158 R CB 0.367 30.741 30.300 0.122 0.000 1.029 158 R HN 0.664 nan 8.270 nan 0.000 0.488 159 L N 2.834 124.109 121.223 0.086 0.000 2.322 159 L HA 0.487 4.830 4.340 0.005 0.000 0.279 159 L C -0.272 176.679 176.870 0.134 0.000 1.036 159 L CA -0.852 54.042 54.840 0.089 0.000 0.807 159 L CB 1.336 43.430 42.059 0.058 0.000 1.226 159 L HN 0.447 nan 8.230 nan 0.000 0.433 160 I N 2.550 123.217 120.570 0.163 0.000 2.474 160 I HA 0.514 4.687 4.170 0.005 0.000 0.294 160 I C -0.914 175.366 176.117 0.272 0.000 1.005 160 I CA -0.362 61.075 61.300 0.227 0.000 1.113 160 I CB 1.954 40.096 38.000 0.237 0.000 1.289 160 I HN 0.189 nan 8.210 nan 0.000 0.436 161 V N 8.696 128.771 119.914 0.269 0.000 2.443 161 V HA 0.575 4.698 4.120 0.005 0.000 0.293 161 V C -0.892 175.351 176.094 0.247 0.000 1.021 161 V CA -0.472 61.929 62.300 0.169 0.000 0.848 161 V CB 1.050 32.967 31.823 0.157 0.000 0.998 161 V HN 0.585 nan 8.190 nan 0.000 0.424 162 F N 5.166 125.164 119.950 0.080 0.000 2.619 162 F HA 0.938 5.468 4.527 0.005 0.000 0.308 162 F C -3.053 172.790 175.800 0.072 0.000 1.097 162 F CA -2.596 55.453 58.000 0.081 0.000 0.953 162 F CB 1.803 40.846 39.000 0.071 0.000 1.287 162 F HN 0.295 nan 8.300 nan 0.000 0.446 163 P HA 0.180 nan 4.420 nan 0.000 0.282 163 P C -1.036 176.422 177.300 0.262 0.000 1.287 163 P CA -0.147 63.048 63.100 0.159 0.000 0.792 163 P CB 1.107 32.896 31.700 0.148 0.000 1.163 164 D N -0.883 119.646 120.400 0.215 0.000 2.400 164 D HA -0.040 4.603 4.640 0.005 0.000 0.238 164 D C 1.371 177.822 176.300 0.253 0.000 1.157 164 D CA -0.289 53.864 54.000 0.256 0.000 0.889 164 D CB 0.260 41.263 40.800 0.338 0.000 1.199 164 D HN 0.096 nan 8.370 nan 0.000 0.436 165 L N 3.482 124.829 121.223 0.206 0.000 2.051 165 L HA -0.084 4.259 4.340 0.005 0.000 0.214 165 L C 2.038 179.062 176.870 0.256 0.000 1.076 165 L CA 2.668 57.613 54.840 0.175 0.000 0.758 165 L CB -1.133 40.971 42.059 0.074 0.000 0.890 165 L HN 0.666 nan 8.230 nan 0.000 0.433 166 G N -1.476 107.551 108.800 0.379 0.000 2.418 166 G HA2 -0.193 3.770 3.960 0.005 0.000 0.217 166 G HA3 -0.193 3.770 3.960 0.005 0.000 0.217 166 G C 1.536 176.539 174.900 0.172 0.000 1.158 166 G CA 1.028 46.337 45.100 0.348 0.000 0.771 166 G HN 0.368 nan 8.290 nan 0.000 0.545 167 V N 0.701 120.720 119.914 0.175 0.000 2.427 167 V HA -0.147 3.976 4.120 0.005 0.000 0.248 167 V C 2.910 179.094 176.094 0.150 0.000 1.051 167 V CA 1.825 64.205 62.300 0.133 0.000 1.048 167 V CB -0.443 31.453 31.823 0.123 0.000 0.666 167 V HN 0.328 nan 8.190 nan 0.000 0.456 168 R N -0.317 120.280 120.500 0.163 0.000 2.096 168 R HA -0.113 4.230 4.340 0.005 0.000 0.235 168 R C 2.224 178.596 176.300 0.120 0.000 1.127 168 R CA 1.364 57.552 56.100 0.148 0.000 0.968 168 R CB -0.576 29.802 30.300 0.130 0.000 0.861 168 R HN 0.423 nan 8.270 nan 0.000 0.440 169 V N 0.458 120.439 119.914 0.112 0.000 2.343 169 V HA -0.296 3.827 4.120 0.005 0.000 0.247 169 V C 2.470 178.611 176.094 0.078 0.000 1.051 169 V CA 1.599 63.941 62.300 0.071 0.000 1.036 169 V CB -0.465 31.397 31.823 0.065 0.000 0.654 169 V HN 0.449 nan 8.190 nan 0.000 0.451 170 C N -0.194 119.188 119.300 0.137 0.000 2.422 170 C HA -0.123 4.340 4.460 0.005 0.000 0.279 170 C C 2.648 177.803 174.990 0.274 0.000 1.305 170 C CA 0.722 59.889 59.018 0.249 0.000 1.757 170 C CB -1.026 26.928 27.740 0.356 0.000 1.962 170 C HN 0.617 nan 8.230 nan 0.000 0.499 171 E N 0.928 121.255 120.200 0.211 0.000 2.085 171 E HA -0.221 4.132 4.350 0.005 0.000 0.194 171 E C 2.152 178.874 176.600 0.203 0.000 0.994 171 E CA 1.204 57.741 56.400 0.228 0.000 0.801 171 E CB -0.119 29.726 29.700 0.242 0.000 0.743 171 E HN 0.639 nan 8.360 nan 0.000 0.453 172 K N 0.332 120.822 120.400 0.151 0.000 2.026 172 K HA -0.138 4.185 4.320 0.005 0.000 0.208 172 K C 2.202 178.867 176.600 0.107 0.000 1.048 172 K CA 1.482 57.846 56.287 0.128 0.000 0.929 172 K CB -0.151 32.357 32.500 0.013 0.000 0.713 172 K HN 0.097 nan 8.250 nan 0.000 0.439 173 M N 0.420 120.041 119.600 0.035 0.000 2.073 173 M HA -0.227 4.256 4.480 0.005 0.000 0.258 173 M C 2.445 178.776 176.300 0.052 0.000 1.070 173 M CA 1.995 57.250 55.300 -0.076 0.000 1.103 173 M CB -0.404 31.969 32.600 -0.378 0.000 1.321 173 M HN 0.253 nan 8.290 nan 0.000 0.405 174 A N -0.765 122.190 122.820 0.224 0.000 1.970 174 A HA 0.044 4.367 4.320 0.005 0.000 0.216 174 A C 1.859 179.538 177.584 0.159 0.000 1.170 174 A CA 1.228 53.441 52.037 0.293 0.000 0.645 174 A CB -0.201 19.019 19.000 0.367 0.000 0.816 174 A HN 0.511 nan 8.150 nan 0.000 0.447 175 L N -3.305 118.000 121.223 0.137 0.000 3.174 175 L HA 0.190 4.533 4.340 0.005 0.000 0.283 175 L C 1.754 178.658 176.870 0.057 0.000 1.187 175 L CA 0.001 54.867 54.840 0.042 0.000 1.018 175 L CB 0.132 42.195 42.059 0.006 0.000 1.433 175 L HN 0.434 nan 8.230 nan 0.000 0.593 176 Y N 1.468 121.785 120.300 0.029 0.000 2.128 176 Y HA -0.323 4.230 4.550 0.005 0.000 0.284 176 Y C 2.154 178.088 175.900 0.056 0.000 1.154 176 Y CA 2.299 60.431 58.100 0.053 0.000 1.149 176 Y CB 0.098 38.578 38.460 0.034 0.000 0.976 176 Y HN 0.214 nan 8.280 nan 0.000 0.505 177 D N -0.770 119.642 120.400 0.020 0.000 2.144 177 D HA -0.160 4.483 4.640 0.005 0.000 0.200 177 D C 2.224 178.454 176.300 -0.117 0.000 0.978 177 D CA 1.417 55.381 54.000 -0.060 0.000 0.833 177 D CB -0.179 40.642 40.800 0.034 0.000 0.961 177 D HN 0.262 nan 8.370 nan 0.000 0.470 178 V N 0.473 120.325 119.914 -0.104 0.000 2.261 178 V HA -0.224 3.899 4.120 0.005 0.000 0.246 178 V C 2.659 178.640 176.094 -0.188 0.000 1.047 178 V CA 1.833 64.047 62.300 -0.142 0.000 1.015 178 V CB -0.723 30.978 31.823 -0.204 0.000 0.642 178 V HN 0.325 nan 8.190 nan 0.000 0.446 179 V N -2.503 117.282 119.914 -0.215 0.000 2.970 179 V HA -0.075 4.048 4.120 0.005 0.000 0.260 179 V C 2.052 178.011 176.094 -0.224 0.000 1.100 179 V CA 1.955 64.131 62.300 -0.207 0.000 1.122 179 V CB -0.364 31.366 31.823 -0.156 0.000 0.721 179 V HN 0.450 nan 8.190 nan 0.000 0.483 180 S N 0.202 115.758 115.700 -0.240 0.000 2.425 180 S HA 0.066 4.539 4.470 0.005 0.000 0.225 180 S C 1.867 176.385 174.600 -0.137 0.000 1.024 180 S CA 1.347 59.429 58.200 -0.196 0.000 0.951 180 S CB -0.083 62.945 63.200 -0.286 0.000 0.796 180 S HN 0.710 nan 8.310 nan 0.000 0.498 181 K N 0.177 120.491 120.400 -0.143 0.000 2.313 181 K HA 0.265 4.588 4.320 0.005 0.000 0.197 181 K C 1.782 178.292 176.600 -0.151 0.000 1.061 181 K CA 0.067 56.287 56.287 -0.113 0.000 0.980 181 K CB -0.101 32.352 32.500 -0.077 0.000 0.888 181 K HN 0.083 nan 8.250 nan 0.000 0.502 182 L N 2.127 123.250 121.223 -0.166 0.000 2.056 182 L HA -0.016 4.327 4.340 0.005 0.000 0.207 182 L C -1.325 175.387 176.870 -0.263 0.000 1.078 182 L CA 1.661 56.409 54.840 -0.154 0.000 0.749 182 L CB -0.735 41.278 42.059 -0.077 0.000 0.901 182 L HN -0.032 nan 8.230 nan 0.000 0.433 183 P HA -0.216 nan 4.420 nan 0.000 0.215 183 P C 1.472 178.350 177.300 -0.702 0.000 1.157 183 P CA 1.323 63.984 63.100 -0.731 0.000 0.868 183 P CB -0.161 30.692 31.700 -1.411 0.000 0.788 184 Q N -0.152 119.295 119.800 -0.589 0.000 2.119 184 Q HA -0.119 4.224 4.340 0.005 0.000 0.201 184 Q C 1.986 177.877 176.000 -0.183 0.000 0.972 184 Q CA 1.813 57.458 55.803 -0.264 0.000 0.847 184 Q CB -0.735 27.952 28.738 -0.085 0.000 0.903 184 Q HN 0.093 nan 8.270 nan 0.000 0.433 185 A N -0.006 122.710 122.820 -0.174 0.000 1.933 185 A HA -0.115 4.208 4.320 0.005 0.000 0.218 185 A C 2.275 179.787 177.584 -0.120 0.000 1.175 185 A CA 1.637 53.607 52.037 -0.113 0.000 0.628 185 A CB -0.518 18.428 19.000 -0.091 0.000 0.814 185 A HN 0.258 nan 8.150 nan 0.000 0.444 186 V N -0.897 118.910 119.914 -0.178 0.000 2.446 186 V HA -0.117 4.006 4.120 0.005 0.000 0.244 186 V C 2.223 178.164 176.094 -0.256 0.000 1.039 186 V CA 2.047 64.240 62.300 -0.179 0.000 1.045 186 V CB -0.414 31.292 31.823 -0.194 0.000 0.681 186 V HN 0.604 nan 8.190 nan 0.000 0.459 187 M N -1.199 118.177 119.600 -0.374 0.000 2.313 187 M HA 0.424 4.907 4.480 0.005 0.000 0.273 187 M C 1.407 177.598 176.300 -0.182 0.000 1.049 187 M CA 0.669 55.666 55.300 -0.506 0.000 1.004 187 M CB 0.702 32.822 32.600 -0.800 0.000 1.461 187 M HN 0.354 nan 8.290 nan 0.000 0.514 188 G N 1.987 110.723 108.800 -0.107 0.000 2.634 188 G HA2 -0.413 3.550 3.960 0.005 0.000 0.309 188 G HA3 -0.413 3.550 3.960 0.005 0.000 0.309 188 G C 0.961 175.880 174.900 0.033 0.000 1.265 188 G CA 1.142 46.232 45.100 -0.016 0.000 0.998 188 G HN 0.555 nan 8.290 nan 0.000 0.551 189 S N -0.703 115.069 115.700 0.120 0.000 2.469 189 S HA 0.010 4.483 4.470 0.005 0.000 0.238 189 S C 2.206 176.947 174.600 0.235 0.000 0.998 189 S CA 2.084 60.440 58.200 0.259 0.000 0.957 189 S CB -0.215 63.211 63.200 0.377 0.000 0.764 189 S HN 1.040 nan 8.310 nan 0.000 0.514 190 S N 0.158 115.939 115.700 0.135 0.000 2.522 190 S HA 0.121 4.594 4.470 0.005 0.000 0.227 190 S C 0.208 174.779 174.600 -0.049 0.000 0.986 190 S CA -0.085 58.153 58.200 0.063 0.000 0.929 190 S CB -0.412 62.877 63.200 0.147 0.000 0.769 190 S HN 0.691 nan 8.310 nan 0.000 0.529 191 Y N 2.946 123.113 120.300 -0.222 0.000 2.531 191 Y HA 0.471 5.024 4.550 0.005 0.000 0.347 191 Y C 1.246 176.919 175.900 -0.378 0.000 1.024 191 Y CA -1.518 56.407 58.100 -0.291 0.000 1.306 191 Y CB 0.080 38.386 38.460 -0.258 0.000 1.149 191 Y HN 0.053 nan 8.280 nan 0.000 0.527 192 G N 4.481 112.815 108.800 -0.777 0.000 2.443 192 G HA2 -0.246 3.717 3.960 0.005 0.000 0.219 192 G HA3 -0.246 3.717 3.960 0.005 0.000 0.219 192 G C 1.008 175.390 174.900 -0.865 0.000 1.131 192 G CA 0.227 44.879 45.100 -0.748 0.000 0.775 192 G HN 0.630 nan 8.290 nan 0.000 0.547 193 F N 1.277 120.520 119.950 -1.179 0.000 2.802 193 F HA 0.061 4.591 4.527 0.005 0.000 0.300 193 F C 2.761 178.345 175.800 -0.361 0.000 1.168 193 F CA 0.670 58.132 58.000 -0.897 0.000 1.433 193 F CB -0.083 38.369 39.000 -0.914 0.000 1.115 193 F HN 0.371 nan 8.300 nan 0.000 0.582 194 Q N -0.740 118.809 119.800 -0.419 0.000 2.472 194 Q HA -0.073 4.270 4.340 0.005 0.000 0.208 194 Q C -0.641 175.213 176.000 -0.243 0.000 0.958 194 Q CA 0.714 56.361 55.803 -0.259 0.000 0.932 194 Q CB -0.269 28.223 28.738 -0.409 0.000 1.007 194 Q HN 0.284 nan 8.270 nan 0.000 0.508 195 Y N 1.744 122.067 120.300 0.039 0.000 2.360 195 Y HA 0.302 4.855 4.550 0.005 0.000 0.337 195 Y C 0.593 176.300 175.900 -0.321 0.000 1.039 195 Y CA -1.358 56.687 58.100 -0.092 0.000 1.109 195 Y CB 1.542 39.907 38.460 -0.157 0.000 1.201 195 Y HN 0.103 nan 8.280 nan 0.000 0.458 196 S N 2.818 118.207 115.700 -0.519 0.000 2.596 196 S HA 0.172 4.645 4.470 0.005 0.000 0.260 196 S C -1.950 172.319 174.600 -0.552 0.000 1.336 196 S CA -0.923 56.548 58.200 -1.215 0.000 0.993 196 S CB 1.027 63.698 63.200 -0.883 0.000 0.923 196 S HN 0.439 nan 8.310 nan 0.000 0.567 197 P HA -0.008 nan 4.420 nan 0.000 0.216 197 P C 1.740 178.930 177.300 -0.184 0.000 1.153 197 P CA 1.792 64.722 63.100 -0.283 0.000 0.858 197 P CB -0.589 30.948 31.700 -0.272 0.000 0.789 198 G N -0.334 108.321 108.800 -0.242 0.000 2.422 198 G HA2 -0.274 3.689 3.960 0.005 0.000 0.218 198 G HA3 -0.274 3.689 3.960 0.005 0.000 0.218 198 G C 1.526 176.366 174.900 -0.100 0.000 1.146 198 G CA 0.606 45.639 45.100 -0.111 0.000 0.769 198 G HN 0.322 nan 8.290 nan 0.000 0.547 199 Q N -0.604 119.116 119.800 -0.132 0.000 2.172 199 Q HA 0.044 4.388 4.340 0.005 0.000 0.200 199 Q C 2.581 178.438 176.000 -0.238 0.000 0.964 199 Q CA 0.722 56.460 55.803 -0.108 0.000 0.855 199 Q CB -0.087 28.672 28.738 0.035 0.000 0.918 199 Q HN 0.446 nan 8.270 nan 0.000 0.444 200 R N 0.336 120.719 120.500 -0.196 0.000 2.066 200 R HA -0.105 4.238 4.340 0.005 0.000 0.232 200 R C 2.226 178.444 176.300 -0.135 0.000 1.131 200 R CA 1.040 57.000 56.100 -0.234 0.000 0.955 200 R CB -0.309 29.921 30.300 -0.117 0.000 0.851 200 R HN 0.172 nan 8.270 nan 0.000 0.432 201 V N 1.497 121.361 119.914 -0.083 0.000 2.343 201 V HA -0.228 3.895 4.120 0.005 0.000 0.247 201 V C 2.198 178.244 176.094 -0.081 0.000 1.051 201 V CA 2.361 64.628 62.300 -0.055 0.000 1.036 201 V CB -0.323 31.503 31.823 0.006 0.000 0.654 201 V HN 0.502 nan 8.190 nan 0.000 0.451 202 E N -0.760 119.392 120.200 -0.080 0.000 2.058 202 E HA -0.305 4.048 4.350 0.005 0.000 0.194 202 E C 2.128 178.655 176.600 -0.122 0.000 0.997 202 E CA 2.050 58.394 56.400 -0.093 0.000 0.801 202 E CB -0.430 29.227 29.700 -0.072 0.000 0.746 202 E HN 0.686 nan 8.360 nan 0.000 0.450 203 F N 1.216 120.978 119.950 -0.314 0.000 2.095 203 F HA -0.224 4.306 4.527 0.005 0.000 0.298 203 F C 2.030 177.699 175.800 -0.218 0.000 1.104 203 F CA 1.614 59.411 58.000 -0.338 0.000 1.232 203 F CB -0.140 38.496 39.000 -0.606 0.000 0.987 203 F HN 0.008 nan 8.300 nan 0.000 0.475 204 L N -0.661 120.599 121.223 0.061 0.000 2.056 204 L HA -0.205 4.138 4.340 0.005 0.000 0.207 204 L C 2.325 179.131 176.870 -0.107 0.000 1.078 204 L CA 0.946 55.793 54.840 0.012 0.000 0.749 204 L CB -0.814 41.237 42.059 -0.013 0.000 0.901 204 L HN 0.039 nan 8.230 nan 0.000 0.433 205 V N -0.594 119.206 119.914 -0.191 0.000 2.358 205 V HA -0.279 3.844 4.120 0.005 0.000 0.246 205 V C 2.436 178.430 176.094 -0.167 0.000 1.047 205 V CA 1.616 63.756 62.300 -0.267 0.000 1.035 205 V CB -0.538 30.980 31.823 -0.509 0.000 0.658 205 V HN 0.474 nan 8.190 nan 0.000 0.452 206 Q N -0.226 119.454 119.800 -0.200 0.000 2.084 206 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 206 Q C 2.441 178.312 176.000 -0.214 0.000 0.978 206 Q CA 1.710 57.396 55.803 -0.196 0.000 0.844 206 Q CB -0.392 28.212 28.738 -0.223 0.000 0.898 206 Q HN 0.678 nan 8.270 nan 0.000 0.426 207 A N 0.851 123.489 122.820 -0.303 0.000 1.902 207 A HA -0.204 4.119 4.320 0.005 0.000 0.217 207 A C 1.752 179.281 177.584 -0.091 0.000 1.181 207 A CA 1.018 52.892 52.037 -0.272 0.000 0.623 207 A CB -1.106 17.683 19.000 -0.352 0.000 0.818 207 A HN 0.669 nan 8.150 nan 0.000 0.443 208 W N 0.879 122.052 121.300 -0.211 0.000 2.355 208 W HA -0.141 4.522 4.660 0.005 0.000 0.309 208 W C 1.735 178.177 176.519 -0.127 0.000 1.206 208 W CA 1.914 59.167 57.345 -0.152 0.000 1.284 208 W CB -0.160 29.206 29.460 -0.156 0.000 1.145 208 W HN 0.312 nan 8.180 nan 0.000 0.502 209 K N 0.269 120.679 120.400 0.016 0.000 2.362 209 K HA -0.123 4.200 4.320 0.005 0.000 0.200 209 K C 2.003 178.534 176.600 -0.115 0.000 1.046 209 K CA 1.501 57.756 56.287 -0.053 0.000 0.952 209 K CB -0.254 32.230 32.500 -0.028 0.000 0.753 209 K HN 0.054 nan 8.250 nan 0.000 0.466 210 S N 0.398 116.015 115.700 -0.138 0.000 2.561 210 S HA 0.033 4.506 4.470 0.005 0.000 0.225 210 S C 0.423 174.934 174.600 -0.148 0.000 0.977 210 S CA 0.118 58.239 58.200 -0.133 0.000 0.926 210 S CB 0.094 63.211 63.200 -0.138 0.000 0.769 210 S HN -0.049 nan 8.310 nan 0.000 0.533 211 K N 1.766 122.041 120.400 -0.208 0.000 2.123 211 K HA 0.418 4.741 4.320 0.005 0.000 0.259 211 K C 0.542 177.024 176.600 -0.197 0.000 0.960 211 K CA -0.573 55.584 56.287 -0.217 0.000 0.872 211 K CB 1.187 33.499 32.500 -0.314 0.000 1.079 211 K HN 0.108 nan 8.250 nan 0.000 0.440 212 K N 0.429 120.744 120.400 -0.143 0.000 2.002 212 K HA -0.073 4.250 4.320 0.005 0.000 0.209 212 K C 0.710 177.234 176.600 -0.126 0.000 1.048 212 K CA 1.156 57.378 56.287 -0.109 0.000 0.930 212 K CB 0.067 32.521 32.500 -0.077 0.000 0.714 212 K HN 0.378 nan 8.250 nan 0.000 0.438 213 S N 1.616 117.230 115.700 -0.143 0.000 2.395 213 S HA 0.251 4.724 4.470 0.005 0.000 0.207 213 S C -2.760 171.716 174.600 -0.208 0.000 1.454 213 S CA -1.826 56.294 58.200 -0.134 0.000 1.211 213 S CB 0.840 64.001 63.200 -0.064 0.000 1.093 213 S HN -0.074 nan 8.310 nan 0.000 0.472 214 P HA 0.236 nan 4.420 nan 0.000 0.275 214 P C -0.630 176.355 177.300 -0.525 0.000 1.227 214 P CA -0.514 62.129 63.100 -0.762 0.000 0.781 214 P CB 0.718 31.327 31.700 -1.818 0.000 0.906 215 M N 2.089 121.474 119.600 -0.359 0.000 2.457 215 M HA 0.671 5.154 4.480 0.005 0.000 0.300 215 M C -1.068 175.210 176.300 -0.036 0.000 1.141 215 M CA -0.335 54.840 55.300 -0.209 0.000 0.901 215 M CB 2.430 34.943 32.600 -0.145 0.000 1.687 215 M HN 0.588 nan 8.290 nan 0.000 0.449 216 G N 3.560 112.442 108.800 0.136 0.000 2.690 216 G HA2 0.822 4.785 3.960 0.005 0.000 0.293 216 G HA3 0.822 4.785 3.960 0.005 0.000 0.293 216 G C -1.987 173.018 174.900 0.175 0.000 1.399 216 G CA -0.621 44.582 45.100 0.172 0.000 0.890 216 G HN 0.808 nan 8.290 nan 0.000 0.485 217 F N -0.637 119.291 119.950 -0.036 0.000 2.686 217 F HA 0.828 5.358 4.527 0.005 0.000 0.311 217 F C -0.270 175.517 175.800 -0.021 0.000 1.128 217 F CA -1.413 56.557 58.000 -0.049 0.000 0.946 217 F CB 1.506 40.458 39.000 -0.080 0.000 1.336 217 F HN 0.667 nan 8.300 nan 0.000 0.457 218 S N 0.701 116.506 115.700 0.175 0.000 2.509 218 S HA 0.629 5.102 4.470 0.005 0.000 0.297 218 S C -1.618 173.187 174.600 0.342 0.000 1.118 218 S CA -0.588 57.689 58.200 0.129 0.000 1.074 218 S CB 1.543 64.786 63.200 0.071 0.000 1.038 218 S HN 0.892 nan 8.310 nan 0.000 0.498 219 Y N 1.639 122.064 120.300 0.208 0.000 2.334 219 Y HA 0.442 4.995 4.550 0.005 0.000 0.336 219 Y C -0.841 175.187 175.900 0.213 0.000 0.960 219 Y CA -0.625 57.651 58.100 0.293 0.000 1.164 219 Y CB 1.317 40.051 38.460 0.457 0.000 1.155 219 Y HN 0.847 nan 8.280 nan 0.000 0.478 220 D N 4.739 124.972 120.400 -0.278 0.000 2.443 220 D HA 0.192 4.835 4.640 0.005 0.000 0.221 220 D C -0.730 175.392 176.300 -0.297 0.000 1.097 220 D CA -0.112 53.785 54.000 -0.171 0.000 0.865 220 D CB 0.842 41.581 40.800 -0.102 0.000 1.034 220 D HN 0.466 nan 8.370 nan 0.000 0.511 221 T N 3.876 118.414 114.554 -0.027 0.000 2.870 221 T HA 0.097 4.450 4.350 0.005 0.000 0.300 221 T C 0.410 175.185 174.700 0.124 0.000 0.989 221 T CA -0.458 61.719 62.100 0.129 0.000 1.139 221 T CB 0.748 69.927 68.868 0.518 0.000 0.920 221 T HN 0.236 nan 8.240 nan 0.000 0.537 222 R N 2.640 123.179 120.500 0.064 0.000 2.351 222 R HA 0.056 4.399 4.340 0.005 0.000 0.318 222 R C 0.197 176.603 176.300 0.177 0.000 1.055 222 R CA -0.132 56.006 56.100 0.063 0.000 0.968 222 R CB -0.977 29.297 30.300 -0.044 0.000 0.974 222 R HN 0.961 nan 8.270 nan 0.000 0.439 223 C N 6.716 126.155 119.300 0.230 0.000 3.112 223 C HA -0.201 4.262 4.460 0.005 0.000 0.265 223 C C 1.418 176.625 174.990 0.362 0.000 1.283 223 C CA 0.203 59.413 59.018 0.320 0.000 2.378 223 C CB -2.416 25.576 27.740 0.421 0.000 1.500 223 C HN 0.986 nan 8.230 nan 0.000 0.483 224 F N 1.969 122.041 119.950 0.204 0.000 2.091 224 F HA -0.109 4.421 4.527 0.005 0.000 0.299 224 F C 1.815 177.725 175.800 0.183 0.000 1.103 224 F CA 2.521 60.638 58.000 0.196 0.000 1.228 224 F CB -0.107 38.996 39.000 0.171 0.000 0.984 224 F HN 0.580 nan 8.300 nan 0.000 0.477 225 D N -0.366 120.276 120.400 0.403 0.000 2.133 225 D HA -0.175 4.469 4.640 0.005 0.000 0.195 225 D C 2.459 178.821 176.300 0.104 0.000 0.997 225 D CA 1.723 55.882 54.000 0.266 0.000 0.840 225 D CB -0.600 40.357 40.800 0.262 0.000 0.947 225 D HN 0.249 nan 8.370 nan 0.000 0.452 226 S N -0.457 115.316 115.700 0.121 0.000 2.447 226 S HA -0.117 4.356 4.470 0.005 0.000 0.233 226 S C 2.045 176.590 174.600 -0.093 0.000 1.006 226 S CA 1.456 59.618 58.200 -0.062 0.000 0.957 226 S CB -0.281 62.820 63.200 -0.165 0.000 0.773 226 S HN 0.545 nan 8.310 nan 0.000 0.507 227 T N -0.522 114.053 114.554 0.035 0.000 3.067 227 T HA 0.121 4.474 4.350 0.005 0.000 0.261 227 T C 0.630 175.250 174.700 -0.133 0.000 1.110 227 T CA 0.055 62.163 62.100 0.014 0.000 1.113 227 T CB -0.402 68.435 68.868 -0.052 0.000 0.917 227 T HN 0.042 nan 8.240 nan 0.000 0.499 228 V N 4.046 123.849 119.914 -0.185 0.000 2.479 228 V HA 0.314 4.437 4.120 0.005 0.000 0.281 228 V C 1.154 177.195 176.094 -0.088 0.000 1.031 228 V CA -0.228 61.990 62.300 -0.138 0.000 1.038 228 V CB 0.150 31.936 31.823 -0.060 0.000 0.981 228 V HN 0.724 nan 8.190 nan 0.000 0.478 229 T N 1.060 115.573 114.554 -0.068 0.000 2.881 229 T HA 0.357 4.710 4.350 0.005 0.000 0.278 229 T C 0.950 175.625 174.700 -0.042 0.000 0.982 229 T CA -0.606 61.458 62.100 -0.061 0.000 0.989 229 T CB 1.364 70.200 68.868 -0.054 0.000 1.058 229 T HN 0.626 nan 8.240 nan 0.000 0.529 230 E N 0.480 120.656 120.200 -0.041 0.000 2.077 230 E HA -0.148 4.205 4.350 0.005 0.000 0.193 230 E C 2.441 179.033 176.600 -0.013 0.000 0.989 230 E CA 1.545 57.932 56.400 -0.021 0.000 0.800 230 E CB -0.193 29.494 29.700 -0.021 0.000 0.746 230 E HN 0.812 nan 8.360 nan 0.000 0.452 231 S N 1.197 116.883 115.700 -0.024 0.000 2.382 231 S HA -0.200 4.273 4.470 0.005 0.000 0.228 231 S C 1.510 176.104 174.600 -0.010 0.000 1.027 231 S CA 1.312 59.500 58.200 -0.021 0.000 0.991 231 S CB -0.225 62.954 63.200 -0.036 0.000 0.823 231 S HN 0.100 nan 8.310 nan 0.000 0.469 232 D N 1.904 122.297 120.400 -0.012 0.000 2.123 232 D HA -0.006 4.637 4.640 0.005 0.000 0.196 232 D C 1.891 178.194 176.300 0.005 0.000 0.992 232 D CA 1.246 55.252 54.000 0.011 0.000 0.833 232 D CB -0.382 40.423 40.800 0.008 0.000 0.954 232 D HN 0.482 nan 8.370 nan 0.000 0.455 233 I N 0.438 121.011 120.570 0.006 0.000 2.353 233 I HA -0.152 4.021 4.170 0.005 0.000 0.248 233 I C 2.437 178.553 176.117 -0.002 0.000 1.119 233 I CA 0.728 62.037 61.300 0.016 0.000 1.417 233 I CB -0.042 37.992 38.000 0.056 0.000 1.078 233 I HN -0.130 nan 8.210 nan 0.000 0.421 234 R N -0.028 120.472 120.500 0.001 0.000 2.115 234 R HA -0.099 4.244 4.340 0.005 0.000 0.230 234 R C 2.250 178.525 176.300 -0.042 0.000 1.111 234 R CA 1.626 57.721 56.100 -0.008 0.000 0.976 234 R CB -0.499 29.801 30.300 0.000 0.000 0.870 234 R HN 0.308 nan 8.270 nan 0.000 0.445 235 T N 1.169 115.699 114.554 -0.039 0.000 2.777 235 T HA -0.171 4.182 4.350 0.005 0.000 0.266 235 T C 1.701 176.311 174.700 -0.150 0.000 1.040 235 T CA 1.658 63.727 62.100 -0.051 0.000 1.141 235 T CB -0.096 68.781 68.868 0.016 0.000 0.868 235 T HN 0.536 nan 8.240 nan 0.000 0.444 236 E N 1.253 121.326 120.200 -0.212 0.000 2.110 236 E HA -0.222 4.131 4.350 0.005 0.000 0.193 236 E C 2.186 178.241 176.600 -0.909 0.000 0.988 236 E CA 1.167 57.272 56.400 -0.491 0.000 0.804 236 E CB -0.240 29.226 29.700 -0.390 0.000 0.745 236 E HN 0.362 nan 8.360 nan 0.000 0.458 237 E N 1.070 120.977 120.200 -0.488 0.000 2.077 237 E HA -0.192 4.161 4.350 0.005 0.000 0.193 237 E C 2.056 178.560 176.600 -0.159 0.000 0.989 237 E CA 1.347 57.589 56.400 -0.264 0.000 0.800 237 E CB -0.179 29.520 29.700 -0.002 0.000 0.746 237 E HN 0.394 nan 8.360 nan 0.000 0.452 238 A N 1.019 123.761 122.820 -0.131 0.000 1.933 238 A HA -0.134 4.189 4.320 0.005 0.000 0.218 238 A C 2.332 179.878 177.584 -0.063 0.000 1.175 238 A CA 1.244 53.243 52.037 -0.062 0.000 0.628 238 A CB -0.574 18.398 19.000 -0.047 0.000 0.814 238 A HN 0.292 nan 8.150 nan 0.000 0.444 239 I N -1.522 118.965 120.570 -0.137 0.000 2.179 239 I HA -0.264 3.909 4.170 0.005 0.000 0.242 239 I C 2.321 178.457 176.117 0.031 0.000 1.088 239 I CA 1.232 62.482 61.300 -0.084 0.000 1.357 239 I CB -0.538 37.387 38.000 -0.125 0.000 1.051 239 I HN 0.359 nan 8.210 nan 0.000 0.409 240 Y N 1.094 121.400 120.300 0.011 0.000 2.151 240 Y HA -0.255 4.298 4.550 0.005 0.000 0.284 240 Y C 2.634 178.546 175.900 0.020 0.000 1.166 240 Y CA 0.795 58.904 58.100 0.016 0.000 1.163 240 Y CB -1.160 37.323 38.460 0.039 0.000 0.974 240 Y HN 0.280 nan 8.280 nan 0.000 0.511 241 Q N -1.323 118.578 119.800 0.168 0.000 2.488 241 Q HA -0.091 4.252 4.340 0.005 0.000 0.211 241 Q C 2.261 178.301 176.000 0.066 0.000 0.967 241 Q CA 0.775 56.640 55.803 0.103 0.000 0.926 241 Q CB -0.701 28.080 28.738 0.072 0.000 0.992 241 Q HN 0.520 nan 8.270 nan 0.000 0.506 242 C N 0.179 119.514 119.300 0.058 0.000 2.448 242 C HA -0.024 4.439 4.460 0.005 0.000 0.280 242 C C 1.575 176.588 174.990 0.037 0.000 1.398 242 C CA -0.636 58.404 59.018 0.036 0.000 1.774 242 C CB -0.692 27.062 27.740 0.022 0.000 1.888 242 C HN 0.410 nan 8.230 nan 0.000 0.519 243 C N 1.549 120.880 119.300 0.052 0.000 2.656 243 C HA 0.187 4.651 4.460 0.005 0.000 0.391 243 C C 0.480 175.492 174.990 0.036 0.000 1.300 243 C CA -0.254 58.788 59.018 0.040 0.000 2.302 243 C CB -0.209 27.558 27.740 0.046 0.000 2.655 243 C HN 0.502 nan 8.230 nan 0.000 0.656 244 D N 1.443 121.860 120.400 0.027 0.000 2.336 244 D HA 0.468 5.111 4.640 0.005 0.000 0.249 244 D C -0.627 175.692 176.300 0.031 0.000 1.213 244 D CA 0.374 54.390 54.000 0.026 0.000 0.870 244 D CB -0.019 40.792 40.800 0.019 0.000 1.076 244 D HN 0.374 nan 8.370 nan 0.000 0.483 245 L N 2.406 123.652 121.223 0.039 0.000 2.333 245 L HA 0.381 4.724 4.340 0.005 0.000 0.263 245 L C 0.438 177.338 176.870 0.050 0.000 1.014 245 L CA -1.235 53.634 54.840 0.048 0.000 0.820 245 L CB 1.888 43.983 42.059 0.061 0.000 1.352 245 L HN 0.331 nan 8.230 nan 0.000 0.421 246 D N 1.689 122.124 120.400 0.059 0.000 2.443 246 D HA 0.044 4.687 4.640 0.005 0.000 0.239 246 D C -1.819 174.524 176.300 0.072 0.000 1.136 246 D CA -1.144 52.895 54.000 0.064 0.000 0.879 246 D CB 2.016 42.862 40.800 0.077 0.000 1.195 246 D HN 0.228 nan 8.370 nan 0.000 0.443 247 P HA -0.172 nan 4.420 nan 0.000 0.216 247 P C 1.120 178.459 177.300 0.065 0.000 1.153 247 P CA 1.500 64.632 63.100 0.053 0.000 0.858 247 P CB 0.197 31.923 31.700 0.042 0.000 0.789 248 Q N -1.179 118.684 119.800 0.105 0.000 2.172 248 Q HA -0.062 4.281 4.340 0.005 0.000 0.200 248 Q C 2.212 178.309 176.000 0.162 0.000 0.964 248 Q CA 1.317 57.203 55.803 0.140 0.000 0.855 248 Q CB -0.568 28.342 28.738 0.287 0.000 0.918 248 Q HN 0.181 nan 8.270 nan 0.000 0.444 249 A N 1.502 124.442 122.820 0.200 0.000 1.902 249 A HA -0.208 4.115 4.320 0.005 0.000 0.217 249 A C 2.004 179.652 177.584 0.106 0.000 1.181 249 A CA 1.229 53.384 52.037 0.196 0.000 0.623 249 A CB -0.373 18.725 19.000 0.164 0.000 0.818 249 A HN 0.220 nan 8.150 nan 0.000 0.443 250 R N -0.669 119.877 120.500 0.076 0.000 2.081 250 R HA -0.087 4.256 4.340 0.005 0.000 0.235 250 R C 2.031 178.344 176.300 0.022 0.000 1.131 250 R CA 1.468 57.602 56.100 0.056 0.000 0.960 250 R CB -0.623 29.704 30.300 0.046 0.000 0.856 250 R HN 0.414 nan 8.270 nan 0.000 0.436 251 V N 1.087 120.992 119.914 -0.015 0.000 2.307 251 V HA -0.223 3.900 4.120 0.005 0.000 0.245 251 V C 2.495 178.514 176.094 -0.126 0.000 1.045 251 V CA 1.979 64.236 62.300 -0.071 0.000 1.024 251 V CB -0.736 31.025 31.823 -0.103 0.000 0.651 251 V HN 0.393 nan 8.190 nan 0.000 0.449 252 A N -0.216 122.490 122.820 -0.189 0.000 1.933 252 A HA -0.166 4.157 4.320 0.005 0.000 0.218 252 A C 2.180 179.712 177.584 -0.086 0.000 1.175 252 A CA 1.852 53.725 52.037 -0.273 0.000 0.628 252 A CB -0.560 18.170 19.000 -0.451 0.000 0.814 252 A HN 0.519 nan 8.150 nan 0.000 0.444 253 I N -0.765 119.818 120.570 0.021 0.000 2.252 253 I HA -0.229 3.944 4.170 0.005 0.000 0.245 253 I C 2.506 178.683 176.117 0.099 0.000 1.102 253 I CA 1.765 63.133 61.300 0.114 0.000 1.385 253 I CB -0.135 37.967 38.000 0.170 0.000 1.064 253 I HN 0.264 nan 8.210 nan 0.000 0.414 254 K N 1.150 121.577 120.400 0.045 0.000 2.025 254 K HA -0.102 4.221 4.320 0.005 0.000 0.207 254 K C 2.127 178.714 176.600 -0.022 0.000 1.049 254 K CA 1.868 58.171 56.287 0.026 0.000 0.933 254 K CB -0.360 32.143 32.500 0.006 0.000 0.714 254 K HN 0.094 nan 8.250 nan 0.000 0.438 255 S N 0.742 116.400 115.700 -0.071 0.000 2.356 255 S HA -0.078 4.395 4.470 0.005 0.000 0.223 255 S C 1.843 176.358 174.600 -0.142 0.000 1.032 255 S CA 1.423 59.558 58.200 -0.108 0.000 1.005 255 S CB -0.369 62.739 63.200 -0.152 0.000 0.867 255 S HN 0.256 nan 8.310 nan 0.000 0.449 256 L N 0.957 122.073 121.223 -0.178 0.000 2.083 256 L HA -0.143 4.200 4.340 0.005 0.000 0.209 256 L C 2.699 179.278 176.870 -0.486 0.000 1.083 256 L CA 1.191 55.804 54.840 -0.378 0.000 0.752 256 L CB -1.059 40.765 42.059 -0.393 0.000 0.899 256 L HN 0.315 nan 8.230 nan 0.000 0.433 257 T N -1.060 113.414 114.554 -0.133 0.000 2.674 257 T HA -0.148 4.205 4.350 0.005 0.000 0.265 257 T C 1.803 176.505 174.700 0.003 0.000 1.039 257 T CA 1.164 63.306 62.100 0.071 0.000 1.150 257 T CB -0.071 68.907 68.868 0.182 0.000 0.864 257 T HN 0.256 nan 8.240 nan 0.000 0.427 258 E N 0.916 121.102 120.200 -0.023 0.000 2.152 258 E HA 0.026 4.379 4.350 0.005 0.000 0.192 258 E C 2.284 178.865 176.600 -0.031 0.000 0.983 258 E CA 0.787 57.178 56.400 -0.015 0.000 0.818 258 E CB -0.063 29.627 29.700 -0.015 0.000 0.758 258 E HN 0.449 nan 8.360 nan 0.000 0.467 259 R N -0.597 119.857 120.500 -0.077 0.000 2.265 259 R HA 0.132 4.475 4.340 0.005 0.000 0.194 259 R C 1.738 177.979 176.300 -0.098 0.000 0.931 259 R CA 0.240 56.294 56.100 -0.075 0.000 1.032 259 R CB 0.366 30.615 30.300 -0.086 0.000 0.980 259 R HN 0.028 nan 8.270 nan 0.000 0.497 260 L N -2.331 118.795 121.223 -0.161 0.000 2.678 260 L HA 0.197 4.541 4.340 0.005 0.000 0.187 260 L C 1.163 178.018 176.870 -0.024 0.000 1.073 260 L CA 0.686 55.432 54.840 -0.157 0.000 0.883 260 L CB -0.218 41.667 42.059 -0.290 0.000 1.501 260 L HN -0.144 nan 8.230 nan 0.000 0.488 261 Y N -0.444 119.880 120.300 0.039 0.000 2.242 261 Y HA -0.021 4.532 4.550 0.005 0.000 0.291 261 Y C 2.686 178.599 175.900 0.021 0.000 1.137 261 Y CA 1.365 59.495 58.100 0.050 0.000 1.181 261 Y CB -1.049 37.465 38.460 0.091 0.000 0.989 261 Y HN 0.088 nan 8.280 nan 0.000 0.527 262 V N -0.845 119.158 119.914 0.148 0.000 3.217 262 V HA 0.275 4.398 4.120 0.005 0.000 0.264 262 V C 0.888 177.002 176.094 0.032 0.000 1.135 262 V CA 1.404 63.750 62.300 0.077 0.000 1.142 262 V CB -0.489 31.369 31.823 0.057 0.000 0.754 262 V HN 0.546 nan 8.190 nan 0.000 0.484 263 G N -2.348 106.459 108.800 0.011 0.000 2.356 263 G HA2 0.534 4.497 3.960 0.005 0.000 0.300 263 G HA3 0.534 4.497 3.960 0.005 0.000 0.300 263 G C -0.431 174.365 174.900 -0.173 0.000 1.331 263 G CA -0.070 44.995 45.100 -0.060 0.000 0.905 263 G HN 1.154 nan 8.290 nan 0.000 0.587 264 G N -0.869 107.603 108.800 -0.545 0.000 2.336 264 G HA2 0.707 4.670 3.960 0.005 0.000 0.300 264 G HA3 0.707 4.670 3.960 0.005 0.000 0.300 264 G C -3.481 170.700 174.900 -1.199 0.000 1.375 264 G CA 0.189 44.787 45.100 -0.836 0.000 0.885 264 G HN 0.846 nan 8.290 nan 0.000 0.599 265 P HA 0.515 nan 4.420 nan 0.000 0.274 265 P C -0.592 176.564 177.300 -0.239 0.000 1.231 265 P CA -0.258 62.575 63.100 -0.446 0.000 0.790 265 P CB 1.291 32.923 31.700 -0.113 0.000 0.951 266 L N 1.745 122.894 121.223 -0.124 0.000 2.333 266 L HA 0.468 4.811 4.340 0.005 0.000 0.280 266 L C 0.359 177.221 176.870 -0.013 0.000 1.004 266 L CA -0.208 54.601 54.840 -0.052 0.000 0.820 266 L CB 1.801 43.876 42.059 0.026 0.000 1.247 266 L HN 0.279 nan 8.230 nan 0.000 0.416 267 T N 1.420 115.947 114.554 -0.046 0.000 2.841 267 T HA 0.346 4.699 4.350 0.005 0.000 0.283 267 T C -0.240 174.431 174.700 -0.048 0.000 1.000 267 T CA -0.830 61.247 62.100 -0.037 0.000 0.977 267 T CB 1.548 70.381 68.868 -0.058 0.000 0.979 267 T HN 0.649 nan 8.240 nan 0.000 0.446 268 N N 0.634 119.323 118.700 -0.018 0.000 2.364 268 N HA 0.146 4.889 4.740 0.005 0.000 0.264 268 N C 1.451 176.943 175.510 -0.031 0.000 1.263 268 N CA -0.309 52.730 53.050 -0.019 0.000 0.959 268 N CB 0.082 38.570 38.487 0.002 0.000 1.204 268 N HN 0.452 nan 8.380 nan 0.000 0.550 269 S N -1.227 114.464 115.700 -0.015 0.000 2.447 269 S HA -0.085 4.388 4.470 0.005 0.000 0.233 269 S C 0.988 175.578 174.600 -0.016 0.000 1.006 269 S CA 0.646 58.840 58.200 -0.010 0.000 0.957 269 S CB -0.440 62.768 63.200 0.012 0.000 0.773 269 S HN 0.620 nan 8.310 nan 0.000 0.507 270 K N 0.693 121.085 120.400 -0.014 0.000 2.444 270 K HA 0.260 4.583 4.320 0.005 0.000 0.193 270 K C 1.192 177.779 176.600 -0.021 0.000 1.024 270 K CA 0.357 56.635 56.287 -0.015 0.000 1.077 270 K CB -0.138 32.358 32.500 -0.007 0.000 0.833 270 K HN 0.547 nan 8.250 nan 0.000 0.517 271 G N 2.033 110.815 108.800 -0.029 0.000 2.143 271 G HA2 -0.275 3.688 3.960 0.005 0.000 0.249 271 G HA3 -0.275 3.688 3.960 0.005 0.000 0.249 271 G C -0.432 174.458 174.900 -0.016 0.000 0.981 271 G CA -0.038 45.042 45.100 -0.033 0.000 0.665 271 G HN 0.396 nan 8.290 nan 0.000 0.528 272 E N 0.275 120.472 120.200 -0.005 0.000 2.301 272 E HA 0.266 4.619 4.350 0.005 0.000 0.275 272 E C 0.387 177.000 176.600 0.021 0.000 1.030 272 E CA -0.628 55.778 56.400 0.010 0.000 0.852 272 E CB 0.818 30.527 29.700 0.015 0.000 1.060 272 E HN 0.352 nan 8.360 nan 0.000 0.401 273 N N 2.625 121.345 118.700 0.033 0.000 2.416 273 N HA -0.018 4.725 4.740 0.005 0.000 0.265 273 N C -0.113 175.447 175.510 0.084 0.000 1.195 273 N CA -0.408 52.672 53.050 0.051 0.000 0.943 273 N CB 0.442 38.961 38.487 0.054 0.000 1.115 273 N HN 0.448 nan 8.380 nan 0.000 0.481 274 C N 2.953 122.319 119.300 0.111 0.000 2.634 274 C HA 0.408 4.871 4.460 0.005 0.000 0.268 274 C C 1.204 176.370 174.990 0.292 0.000 1.322 274 C CA 0.441 59.580 59.018 0.201 0.000 1.737 274 C CB -1.035 26.845 27.740 0.232 0.000 1.976 274 C HN 0.964 nan 8.230 nan 0.000 0.547 275 G N -1.407 107.491 108.800 0.163 0.000 2.356 275 G HA2 0.288 4.251 3.960 0.005 0.000 0.266 275 G HA3 0.288 4.251 3.960 0.005 0.000 0.266 275 G C -2.147 172.774 174.900 0.035 0.000 1.312 275 G CA -0.482 44.664 45.100 0.078 0.000 0.922 275 G HN 0.034 nan 8.290 nan 0.000 0.480 276 Y N 0.444 120.621 120.300 -0.206 0.000 2.470 276 Y HA 0.738 5.291 4.550 0.005 0.000 0.341 276 Y C 0.068 175.831 175.900 -0.228 0.000 1.021 276 Y CA -0.848 57.154 58.100 -0.163 0.000 1.025 276 Y CB 2.026 40.406 38.460 -0.133 0.000 1.266 276 Y HN 0.726 nan 8.280 nan 0.000 0.448 277 R N 4.547 124.885 120.500 -0.271 0.000 2.407 277 R HA 0.556 4.899 4.340 0.005 0.000 0.303 277 R C -0.674 175.491 176.300 -0.224 0.000 0.981 277 R CA -0.556 55.339 56.100 -0.343 0.000 0.905 277 R CB 0.931 31.074 30.300 -0.262 0.000 1.099 277 R HN 0.904 nan 8.270 nan 0.000 0.459 278 R N 3.075 123.382 120.500 -0.322 0.000 2.659 278 R HA 0.212 4.555 4.340 0.005 0.000 0.418 278 R C -0.507 175.659 176.300 -0.222 0.000 1.076 278 R CA -0.309 55.685 56.100 -0.177 0.000 1.093 278 R CB 0.482 30.704 30.300 -0.130 0.000 1.400 278 R HN 0.784 nan 8.270 nan 0.000 0.583 279 C N -1.749 117.376 119.300 -0.292 0.000 3.321 279 C HA 0.618 5.081 4.460 0.005 0.000 0.363 279 C C -0.281 174.646 174.990 -0.106 0.000 1.705 279 C CA -1.509 57.377 59.018 -0.219 0.000 1.298 279 C CB 1.204 28.747 27.740 -0.328 0.000 2.086 279 C HN 0.340 nan 8.230 nan 0.000 0.438 280 R N 1.272 121.757 120.500 -0.024 0.000 2.522 280 R HA 0.474 4.817 4.340 0.005 0.000 0.284 280 R C 0.134 176.491 176.300 0.095 0.000 1.032 280 R CA 0.947 57.086 56.100 0.064 0.000 1.049 280 R CB -0.116 30.260 30.300 0.126 0.000 0.956 280 R HN 1.206 nan 8.270 nan 0.000 0.422 281 A N 3.688 126.582 122.820 0.122 0.000 2.409 281 A HA 0.200 4.523 4.320 0.005 0.000 0.262 281 A C 0.990 178.677 177.584 0.172 0.000 1.113 281 A CA 0.141 52.273 52.037 0.159 0.000 0.790 281 A CB 0.316 19.424 19.000 0.180 0.000 1.046 281 A HN 1.017 nan 8.150 nan 0.000 0.496 282 S N 2.101 117.916 115.700 0.192 0.000 2.489 282 S HA 0.079 4.552 4.470 0.005 0.000 0.228 282 S C 1.060 175.763 174.600 0.172 0.000 0.995 282 S CA 0.716 59.026 58.200 0.183 0.000 0.934 282 S CB 0.085 63.399 63.200 0.191 0.000 0.771 282 S HN 1.281 nan 8.310 nan 0.000 0.522 283 G N 1.954 110.878 108.800 0.206 0.000 4.912 283 G HA2 0.533 4.496 3.960 0.005 0.000 0.307 283 G HA3 0.533 4.496 3.960 0.005 0.000 0.307 283 G C -0.226 174.807 174.900 0.222 0.000 1.381 283 G CA -0.197 45.030 45.100 0.212 0.000 1.057 283 G HN 0.536 nan 8.290 nan 0.000 0.593 284 V N -2.181 117.846 119.914 0.188 0.000 3.113 284 V HA 0.590 4.713 4.120 0.005 0.000 0.316 284 V C 1.323 177.500 176.094 0.139 0.000 1.125 284 V CA -0.961 61.466 62.300 0.211 0.000 1.026 284 V CB 1.706 33.718 31.823 0.315 0.000 1.080 284 V HN 0.082 nan 8.190 nan 0.000 0.444 285 L N 2.185 123.504 121.223 0.160 0.000 2.131 285 L HA -0.031 4.312 4.340 0.005 0.000 0.210 285 L C 2.257 179.150 176.870 0.039 0.000 1.092 285 L CA 3.021 57.938 54.840 0.130 0.000 0.759 285 L CB -0.739 41.424 42.059 0.173 0.000 0.903 285 L HN 1.090 nan 8.230 nan 0.000 0.435 286 T N -6.115 108.383 114.554 -0.092 0.000 3.129 286 T HA 0.013 4.366 4.350 0.005 0.000 0.251 286 T C 1.558 176.207 174.700 -0.085 0.000 1.117 286 T CA 0.700 62.694 62.100 -0.177 0.000 1.034 286 T CB -0.639 67.944 68.868 -0.474 0.000 0.968 286 T HN 0.252 nan 8.240 nan 0.000 0.526 287 T N 1.924 116.464 114.554 -0.023 0.000 2.684 287 T HA -0.141 4.212 4.350 0.005 0.000 0.267 287 T C 2.211 176.941 174.700 0.050 0.000 1.036 287 T CA 1.703 63.825 62.100 0.038 0.000 1.148 287 T CB -0.591 68.324 68.868 0.077 0.000 0.863 287 T HN 0.525 nan 8.240 nan 0.000 0.436 288 S N -0.212 115.499 115.700 0.018 0.000 2.345 288 S HA -0.143 4.330 4.470 0.005 0.000 0.220 288 S C 2.447 177.079 174.600 0.053 0.000 1.031 288 S CA 1.341 59.549 58.200 0.013 0.000 0.996 288 S CB -0.927 62.200 63.200 -0.121 0.000 0.882 288 S HN 0.670 nan 8.310 nan 0.000 0.445 289 C N 1.311 120.615 119.300 0.007 0.000 2.432 289 C HA 0.097 4.560 4.460 0.005 0.000 0.277 289 C C 2.834 177.872 174.990 0.081 0.000 1.249 289 C CA 1.127 60.157 59.018 0.020 0.000 1.725 289 C CB -1.808 25.915 27.740 -0.030 0.000 2.028 289 C HN 0.707 nan 8.230 nan 0.000 0.477 290 G N 0.626 109.486 108.800 0.100 0.000 2.459 290 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 290 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 290 G C 1.514 176.510 174.900 0.161 0.000 1.183 290 G CA 1.212 46.386 45.100 0.124 0.000 0.776 290 G HN 0.597 nan 8.290 nan 0.000 0.552 291 N N 0.301 119.099 118.700 0.164 0.000 2.120 291 N HA -0.077 4.666 4.740 0.005 0.000 0.188 291 N C 2.414 177.980 175.510 0.093 0.000 1.024 291 N CA 1.615 54.775 53.050 0.184 0.000 0.852 291 N CB -0.744 37.762 38.487 0.032 0.000 1.003 291 N HN 0.264 nan 8.380 nan 0.000 0.424 292 T N 1.782 116.393 114.554 0.096 0.000 2.708 292 T HA -0.007 4.346 4.350 0.005 0.000 0.266 292 T C 2.143 176.924 174.700 0.135 0.000 1.037 292 T CA 0.696 62.862 62.100 0.110 0.000 1.146 292 T CB -0.322 68.664 68.868 0.196 0.000 0.865 292 T HN 0.121 nan 8.240 nan 0.000 0.435 293 L N 0.625 121.914 121.223 0.111 0.000 2.012 293 L HA -0.144 4.199 4.340 0.005 0.000 0.210 293 L C 2.961 179.948 176.870 0.196 0.000 1.073 293 L CA 1.371 56.282 54.840 0.118 0.000 0.748 293 L CB -1.086 41.012 42.059 0.064 0.000 0.891 293 L HN 0.288 nan 8.230 nan 0.000 0.431 294 T N -1.359 113.323 114.554 0.214 0.000 2.777 294 T HA -0.228 4.125 4.350 0.005 0.000 0.266 294 T C 2.018 176.922 174.700 0.341 0.000 1.040 294 T CA 1.413 63.669 62.100 0.260 0.000 1.141 294 T CB -0.454 68.585 68.868 0.284 0.000 0.868 294 T HN 0.465 nan 8.240 nan 0.000 0.444 295 C N 0.712 120.262 119.300 0.416 0.000 2.432 295 C HA -0.113 4.350 4.460 0.005 0.000 0.277 295 C C 2.382 177.535 174.990 0.271 0.000 1.249 295 C CA 0.660 59.906 59.018 0.380 0.000 1.725 295 C CB -1.415 26.424 27.740 0.166 0.000 2.028 295 C HN 0.669 nan 8.230 nan 0.000 0.477 296 Y N 1.217 121.583 120.300 0.110 0.000 2.128 296 Y HA -0.127 4.426 4.550 0.005 0.000 0.284 296 Y C 2.124 178.050 175.900 0.044 0.000 1.154 296 Y CA 2.267 60.408 58.100 0.069 0.000 1.149 296 Y CB -0.358 38.123 38.460 0.035 0.000 0.976 296 Y HN 0.340 nan 8.280 nan 0.000 0.505 297 I N 0.410 120.982 120.570 0.004 0.000 2.142 297 I HA -0.335 3.838 4.170 0.005 0.000 0.240 297 I C 2.351 178.353 176.117 -0.192 0.000 1.078 297 I CA 1.795 62.978 61.300 -0.195 0.000 1.343 297 I CB -0.432 37.471 38.000 -0.161 0.000 1.046 297 I HN 0.188 nan 8.210 nan 0.000 0.405 298 K N 0.824 121.216 120.400 -0.014 0.000 2.057 298 K HA -0.138 4.185 4.320 0.005 0.000 0.207 298 K C 2.268 178.905 176.600 0.061 0.000 1.049 298 K CA 1.549 57.860 56.287 0.040 0.000 0.931 298 K CB -0.291 32.320 32.500 0.185 0.000 0.714 298 K HN 0.318 nan 8.250 nan 0.000 0.440 299 A N 1.541 124.392 122.820 0.051 0.000 1.898 299 A HA -0.174 4.149 4.320 0.005 0.000 0.216 299 A C 2.122 179.749 177.584 0.071 0.000 1.181 299 A CA 1.431 53.533 52.037 0.108 0.000 0.620 299 A CB -0.435 18.696 19.000 0.219 0.000 0.819 299 A HN 0.222 nan 8.150 nan 0.000 0.442 300 R N -0.438 119.977 120.500 -0.141 0.000 2.075 300 R HA -0.063 4.280 4.340 0.005 0.000 0.232 300 R C 2.272 178.513 176.300 -0.098 0.000 1.126 300 R CA 1.374 57.355 56.100 -0.200 0.000 0.963 300 R CB -0.371 29.612 30.300 -0.529 0.000 0.858 300 R HN 0.434 nan 8.270 nan 0.000 0.435 301 A N 0.705 123.474 122.820 -0.085 0.000 1.898 301 A HA -0.072 4.252 4.320 0.005 0.000 0.216 301 A C 2.349 179.986 177.584 0.088 0.000 1.181 301 A CA 1.568 53.618 52.037 0.021 0.000 0.620 301 A CB -0.793 18.222 19.000 0.025 0.000 0.819 301 A HN 0.517 nan 8.150 nan 0.000 0.442 302 A N -1.040 121.850 122.820 0.118 0.000 1.972 302 A HA -0.174 4.149 4.320 0.005 0.000 0.219 302 A C 2.259 179.866 177.584 0.039 0.000 1.169 302 A CA 1.671 53.654 52.037 -0.091 0.000 0.635 302 A CB -1.259 17.347 19.000 -0.657 0.000 0.810 302 A HN 0.601 nan 8.150 nan 0.000 0.446 303 C N -0.976 118.445 119.300 0.202 0.000 2.425 303 C HA -0.076 4.387 4.460 0.005 0.000 0.277 303 C C 2.883 177.899 174.990 0.043 0.000 1.280 303 C CA 1.067 60.231 59.018 0.243 0.000 1.744 303 C CB -1.280 26.565 27.740 0.175 0.000 1.989 303 C HN 0.609 nan 8.230 nan 0.000 0.491 304 R N 1.064 121.503 120.500 -0.101 0.000 2.066 304 R HA -0.065 4.278 4.340 0.005 0.000 0.232 304 R C 2.452 178.540 176.300 -0.354 0.000 1.131 304 R CA 1.567 57.490 56.100 -0.296 0.000 0.955 304 R CB -0.581 29.388 30.300 -0.553 0.000 0.851 304 R HN 0.515 nan 8.270 nan 0.000 0.432 305 A N 1.386 124.011 122.820 -0.324 0.000 1.933 305 A HA -0.102 4.221 4.320 0.005 0.000 0.218 305 A C 2.280 179.847 177.584 -0.029 0.000 1.175 305 A CA 1.730 53.703 52.037 -0.107 0.000 0.628 305 A CB -0.524 18.476 19.000 0.000 0.000 0.814 305 A HN 0.403 nan 8.150 nan 0.000 0.444 306 A N -1.722 121.099 122.820 0.002 0.000 2.167 306 A HA 0.380 4.703 4.320 0.005 0.000 0.214 306 A C 1.870 179.478 177.584 0.039 0.000 1.151 306 A CA 1.274 53.343 52.037 0.053 0.000 0.735 306 A CB -1.036 18.065 19.000 0.167 0.000 0.802 306 A HN 1.938 nan 8.150 nan 0.000 0.467 307 G N -0.870 107.939 108.800 0.016 0.000 2.198 307 G HA2 -0.229 3.735 3.960 0.005 0.000 0.260 307 G HA3 -0.229 3.735 3.960 0.005 0.000 0.260 307 G C 0.042 174.957 174.900 0.025 0.000 1.025 307 G CA 0.348 45.457 45.100 0.014 0.000 0.769 307 G HN 0.467 nan 8.290 nan 0.000 0.507 308 L N 0.139 121.388 121.223 0.043 0.000 2.416 308 L HA 0.313 4.656 4.340 0.005 0.000 0.272 308 L C 0.550 177.435 176.870 0.025 0.000 1.161 308 L CA -0.320 54.550 54.840 0.048 0.000 0.845 308 L CB 0.753 42.865 42.059 0.088 0.000 1.119 308 L HN 0.135 nan 8.230 nan 0.000 0.464 309 Q N 2.385 122.193 119.800 0.014 0.000 2.271 309 Q HA 0.135 4.478 4.340 0.005 0.000 0.258 309 Q C -0.329 175.663 176.000 -0.014 0.000 0.936 309 Q CA -0.471 55.331 55.803 -0.001 0.000 0.909 309 Q CB 1.427 30.161 28.738 -0.006 0.000 1.253 309 Q HN 0.520 nan 8.270 nan 0.000 0.440 310 D N 0.729 121.120 120.400 -0.016 0.000 2.705 310 D HA -0.168 4.475 4.640 0.005 0.000 0.240 310 D C -1.087 175.193 176.300 -0.033 0.000 1.137 310 D CA 0.224 54.208 54.000 -0.027 0.000 0.677 310 D CB -0.951 39.823 40.800 -0.043 0.000 1.049 310 D HN 0.548 nan 8.370 nan 0.000 0.427 311 C N 0.621 119.912 119.300 -0.016 0.000 2.593 311 C HA 0.523 4.986 4.460 0.005 0.000 0.409 311 C C 1.006 175.991 174.990 -0.008 0.000 1.304 311 C CA -0.241 58.767 59.018 -0.018 0.000 2.007 311 C CB 0.776 28.516 27.740 -0.000 0.000 2.614 311 C HN 0.436 nan 8.230 nan 0.000 0.585 312 T N 5.379 119.922 114.554 -0.017 0.000 2.792 312 T HA 0.517 4.870 4.350 0.005 0.000 0.280 312 T C -0.302 174.441 174.700 0.072 0.000 0.990 312 T CA -0.220 61.898 62.100 0.030 0.000 0.960 312 T CB 0.787 69.630 68.868 -0.041 0.000 0.939 312 T HN 0.527 nan 8.240 nan 0.000 0.439 313 M N 3.282 122.974 119.600 0.153 0.000 2.528 313 M HA 0.593 5.076 4.480 0.005 0.000 0.321 313 M C -1.363 175.038 176.300 0.167 0.000 1.153 313 M CA -1.081 54.292 55.300 0.122 0.000 0.951 313 M CB 2.262 34.937 32.600 0.126 0.000 1.705 313 M HN 0.337 nan 8.290 nan 0.000 0.451 314 L N 3.298 124.545 121.223 0.040 0.000 2.404 314 L HA 0.647 4.990 4.340 0.005 0.000 0.272 314 L C -1.486 175.306 176.870 -0.131 0.000 0.980 314 L CA -0.459 54.303 54.840 -0.131 0.000 0.836 314 L CB 1.799 43.712 42.059 -0.245 0.000 1.238 314 L HN 0.473 nan 8.230 nan 0.000 0.408 315 V N 3.940 123.766 119.914 -0.148 0.000 2.487 315 V HA 0.487 4.610 4.120 0.005 0.000 0.298 315 V C -0.681 175.215 176.094 -0.330 0.000 1.028 315 V CA -0.489 61.736 62.300 -0.126 0.000 0.860 315 V CB 1.603 33.454 31.823 0.047 0.000 0.991 315 V HN 0.839 nan 8.190 nan 0.000 0.427 316 C N 4.824 123.880 119.300 -0.407 0.000 2.534 316 C HA 0.749 5.212 4.460 0.005 0.000 0.309 316 C C 1.250 176.087 174.990 -0.256 0.000 1.072 316 C CA 0.152 58.714 59.018 -0.761 0.000 1.441 316 C CB -0.220 26.924 27.740 -0.994 0.000 1.906 316 C HN 1.379 nan 8.230 nan 0.000 0.429 317 G N 4.545 113.348 108.800 0.004 0.000 2.622 317 G HA2 -0.312 3.651 3.960 0.005 0.000 0.307 317 G HA3 -0.312 3.651 3.960 0.005 0.000 0.307 317 G C 0.753 175.507 174.900 -0.243 0.000 1.226 317 G CA 1.013 46.112 45.100 -0.001 0.000 0.997 317 G HN 0.757 nan 8.290 nan 0.000 0.551 318 D N 1.236 121.413 120.400 -0.372 0.000 2.340 318 D HA 0.100 4.743 4.640 0.005 0.000 0.220 318 D C 0.441 176.619 176.300 -0.203 0.000 1.039 318 D CA 0.808 54.430 54.000 -0.631 0.000 0.866 318 D CB -0.156 40.217 40.800 -0.712 0.000 0.913 318 D HN 0.447 nan 8.370 nan 0.000 0.523 319 D N 0.614 120.940 120.400 -0.124 0.000 2.277 319 D HA 0.274 4.917 4.640 0.005 0.000 0.249 319 D C -0.998 175.275 176.300 -0.046 0.000 1.134 319 D CA -0.501 53.465 54.000 -0.058 0.000 0.863 319 D CB 1.075 41.826 40.800 -0.082 0.000 1.143 319 D HN 0.046 nan 8.370 nan 0.000 0.458 320 L N 4.906 126.149 121.223 0.034 0.000 2.406 320 L HA 0.392 4.735 4.340 0.005 0.000 0.272 320 L C -1.575 175.289 176.870 -0.010 0.000 0.980 320 L CA -0.596 54.273 54.840 0.048 0.000 0.831 320 L CB 1.924 44.097 42.059 0.189 0.000 1.253 320 L HN 0.108 nan 8.230 nan 0.000 0.406 321 V N 5.474 125.335 119.914 -0.088 0.000 2.495 321 V HA 0.664 4.787 4.120 0.005 0.000 0.298 321 V C -0.597 175.337 176.094 -0.266 0.000 1.031 321 V CA -0.656 61.538 62.300 -0.176 0.000 0.871 321 V CB 2.023 33.784 31.823 -0.103 0.000 0.988 321 V HN 0.521 nan 8.190 nan 0.000 0.432 322 V N 6.070 125.635 119.914 -0.580 0.000 2.540 322 V HA 0.568 4.691 4.120 0.005 0.000 0.302 322 V C -0.436 175.408 176.094 -0.417 0.000 1.035 322 V CA -0.448 61.510 62.300 -0.571 0.000 0.873 322 V CB 1.925 33.166 31.823 -0.970 0.000 0.992 322 V HN 0.690 nan 8.190 nan 0.000 0.428 323 I N 4.957 125.428 120.570 -0.164 0.000 2.436 323 I HA 0.688 4.862 4.170 0.005 0.000 0.289 323 I C -0.068 175.994 176.117 -0.092 0.000 1.010 323 I CA -0.307 60.956 61.300 -0.062 0.000 1.098 323 I CB 1.685 39.718 38.000 0.055 0.000 1.266 323 I HN 0.884 nan 8.210 nan 0.000 0.434 324 C N 2.523 121.763 119.300 -0.099 0.000 3.318 324 C HA 0.581 5.044 4.460 0.005 0.000 0.329 324 C C -0.532 174.388 174.990 -0.117 0.000 1.449 324 C CA -0.902 58.067 59.018 -0.082 0.000 1.397 324 C CB 1.890 29.619 27.740 -0.018 0.000 1.810 324 C HN 0.624 nan 8.230 nan 0.000 0.449 325 E N 1.830 121.980 120.200 -0.083 0.000 2.223 325 E HA 0.250 4.603 4.350 0.005 0.000 0.282 325 E C 0.104 176.683 176.600 -0.035 0.000 1.046 325 E CA 0.505 56.856 56.400 -0.082 0.000 0.857 325 E CB 1.665 31.328 29.700 -0.062 0.000 1.055 325 E HN 0.733 nan 8.360 nan 0.000 0.409 326 S N 2.104 117.792 115.700 -0.020 0.000 2.549 326 S HA 0.160 4.633 4.470 0.005 0.000 0.286 326 S C 0.684 175.302 174.600 0.031 0.000 1.314 326 S CA 0.182 58.415 58.200 0.055 0.000 1.062 326 S CB 0.492 63.772 63.200 0.133 0.000 0.865 326 S HN 0.528 nan 8.310 nan 0.000 0.498 327 A N 3.802 126.648 122.820 0.044 0.000 2.423 327 A HA 0.630 4.953 4.320 0.005 0.000 0.246 327 A C 0.951 178.549 177.584 0.023 0.000 1.278 327 A CA 0.298 52.349 52.037 0.024 0.000 0.903 327 A CB -0.864 18.149 19.000 0.023 0.000 0.997 327 A HN 1.821 nan 8.150 nan 0.000 0.510 328 G N -2.096 106.722 108.800 0.031 0.000 2.576 328 G HA2 0.059 4.022 3.960 0.005 0.000 0.686 328 G HA3 0.059 4.022 3.960 0.005 0.000 0.686 328 G C 0.360 175.284 174.900 0.039 0.000 1.242 328 G CA -0.468 44.638 45.100 0.010 0.000 0.819 328 G HN 0.495 nan 8.290 nan 0.000 0.655 329 V N 1.038 120.949 119.914 -0.005 0.000 2.295 329 V HA -0.227 3.896 4.120 0.005 0.000 0.246 329 V C 2.904 179.036 176.094 0.063 0.000 1.049 329 V CA 3.144 65.460 62.300 0.027 0.000 1.024 329 V CB -0.707 31.085 31.823 -0.051 0.000 0.648 329 V HN 0.778 nan 8.190 nan 0.000 0.447 330 Q N -0.231 119.587 119.800 0.029 0.000 2.083 330 Q HA -0.170 4.173 4.340 0.005 0.000 0.198 330 Q C 2.202 178.220 176.000 0.029 0.000 0.969 330 Q CA 1.516 57.334 55.803 0.026 0.000 0.838 330 Q CB -0.309 28.437 28.738 0.012 0.000 0.900 330 Q HN 0.618 nan 8.270 nan 0.000 0.436 331 E N 0.733 120.950 120.200 0.028 0.000 2.058 331 E HA -0.194 4.159 4.350 0.005 0.000 0.194 331 E C 1.544 178.164 176.600 0.033 0.000 0.997 331 E CA 1.474 57.890 56.400 0.026 0.000 0.801 331 E CB -0.124 29.591 29.700 0.024 0.000 0.746 331 E HN 0.303 nan 8.360 nan 0.000 0.450 332 D N -0.164 120.272 120.400 0.060 0.000 2.104 332 D HA -0.150 4.493 4.640 0.005 0.000 0.194 332 D C 1.838 178.147 176.300 0.016 0.000 0.994 332 D CA 1.525 55.561 54.000 0.061 0.000 0.830 332 D CB -0.430 40.464 40.800 0.156 0.000 0.959 332 D HN 0.221 nan 8.370 nan 0.000 0.452 333 A N 0.955 123.797 122.820 0.036 0.000 1.902 333 A HA -0.053 4.271 4.320 0.005 0.000 0.217 333 A C 2.305 179.881 177.584 -0.013 0.000 1.181 333 A CA 2.326 54.367 52.037 0.008 0.000 0.623 333 A CB -0.728 18.290 19.000 0.030 0.000 0.818 333 A HN 0.243 nan 8.150 nan 0.000 0.443 334 A N 0.241 123.061 122.820 0.001 0.000 1.930 334 A HA -0.059 4.264 4.320 0.005 0.000 0.217 334 A C 2.505 180.085 177.584 -0.006 0.000 1.175 334 A CA 2.223 54.260 52.037 -0.002 0.000 0.627 334 A CB -0.925 18.078 19.000 0.005 0.000 0.815 334 A HN 0.988 nan 8.150 nan 0.000 0.443 335 S N -0.497 115.198 115.700 -0.008 0.000 2.402 335 S HA -0.109 4.364 4.470 0.005 0.000 0.229 335 S C 1.805 176.391 174.600 -0.023 0.000 1.021 335 S CA 1.370 59.570 58.200 -0.001 0.000 0.974 335 S CB -0.497 62.707 63.200 0.008 0.000 0.800 335 S HN 0.311 nan 8.310 nan 0.000 0.484 336 L N 1.990 123.148 121.223 -0.108 0.000 2.093 336 L HA 0.163 4.506 4.340 0.005 0.000 0.208 336 L C 2.600 179.436 176.870 -0.057 0.000 1.085 336 L CA 1.458 56.160 54.840 -0.230 0.000 0.755 336 L CB -0.869 40.965 42.059 -0.376 0.000 0.904 336 L HN 0.250 nan 8.230 nan 0.000 0.435 337 R N -0.880 119.605 120.500 -0.026 0.000 2.092 337 R HA -0.077 4.266 4.340 0.005 0.000 0.231 337 R C 2.224 178.534 176.300 0.018 0.000 1.119 337 R CA 1.206 57.310 56.100 0.008 0.000 0.970 337 R CB -0.565 29.735 30.300 -0.001 0.000 0.864 337 R HN 0.457 nan 8.270 nan 0.000 0.440 338 A N 0.877 123.706 122.820 0.015 0.000 1.902 338 A HA -0.196 4.127 4.320 0.005 0.000 0.217 338 A C 1.960 179.545 177.584 0.002 0.000 1.181 338 A CA 1.105 53.144 52.037 0.003 0.000 0.623 338 A CB -0.631 18.375 19.000 0.011 0.000 0.818 338 A HN 0.373 nan 8.150 nan 0.000 0.443 339 F N 1.426 121.313 119.950 -0.104 0.000 2.095 339 F HA -0.183 4.347 4.527 0.005 0.000 0.298 339 F C 2.469 178.180 175.800 -0.148 0.000 1.104 339 F CA 2.399 60.325 58.000 -0.123 0.000 1.232 339 F CB -0.651 38.266 39.000 -0.138 0.000 0.987 339 F HN 0.210 nan 8.300 nan 0.000 0.475 340 T N 0.082 114.700 114.554 0.108 0.000 2.720 340 T HA -0.213 4.140 4.350 0.005 0.000 0.268 340 T C 1.710 176.377 174.700 -0.055 0.000 1.037 340 T CA 1.841 64.002 62.100 0.102 0.000 1.144 340 T CB -0.371 68.641 68.868 0.242 0.000 0.864 340 T HN 0.411 nan 8.240 nan 0.000 0.444 341 E N 0.906 121.057 120.200 -0.082 0.000 2.077 341 E HA -0.048 4.305 4.350 0.005 0.000 0.193 341 E C 2.582 179.036 176.600 -0.243 0.000 0.989 341 E CA 0.953 57.282 56.400 -0.120 0.000 0.800 341 E CB -0.224 29.424 29.700 -0.087 0.000 0.746 341 E HN 0.484 nan 8.360 nan 0.000 0.452 342 A N 1.319 123.932 122.820 -0.344 0.000 1.877 342 A HA -0.205 4.118 4.320 0.005 0.000 0.216 342 A C 2.174 179.276 177.584 -0.804 0.000 1.186 342 A CA 1.375 53.051 52.037 -0.602 0.000 0.620 342 A CB -0.372 18.320 19.000 -0.514 0.000 0.822 342 A HN 0.122 nan 8.150 nan 0.000 0.443 343 M N -0.277 118.966 119.600 -0.596 0.000 2.108 343 M HA -0.131 4.353 4.480 0.005 0.000 0.261 343 M C 2.205 178.413 176.300 -0.154 0.000 1.066 343 M CA 2.123 57.210 55.300 -0.355 0.000 1.107 343 M CB -2.007 30.302 32.600 -0.485 0.000 1.356 343 M HN 0.463 nan 8.290 nan 0.000 0.406 344 T N 0.132 114.603 114.554 -0.137 0.000 2.746 344 T HA -0.128 4.225 4.350 0.005 0.000 0.267 344 T C 1.986 176.623 174.700 -0.105 0.000 1.039 344 T CA 1.176 63.237 62.100 -0.065 0.000 1.142 344 T CB -0.212 68.628 68.868 -0.048 0.000 0.866 344 T HN 0.378 nan 8.240 nan 0.000 0.444 345 R N 0.034 120.403 120.500 -0.219 0.000 2.096 345 R HA -0.073 4.270 4.340 0.005 0.000 0.235 345 R C 1.737 177.978 176.300 -0.098 0.000 1.127 345 R CA 1.190 57.167 56.100 -0.205 0.000 0.968 345 R CB -0.316 29.795 30.300 -0.316 0.000 0.861 345 R HN 0.443 nan 8.270 nan 0.000 0.440 346 Y N 0.175 120.417 120.300 -0.096 0.000 2.553 346 Y HA 0.087 4.640 4.550 0.005 0.000 0.303 346 Y C 0.804 176.646 175.900 -0.096 0.000 1.194 346 Y CA -0.319 57.709 58.100 -0.121 0.000 1.305 346 Y CB -0.358 38.050 38.460 -0.088 0.000 1.045 346 Y HN -0.050 nan 8.280 nan 0.000 0.514 347 S N 0.063 115.798 115.700 0.058 0.000 3.866 347 S HA -0.057 4.416 4.470 0.005 0.000 0.427 347 S C -0.106 174.512 174.600 0.029 0.000 0.891 347 S CA 0.439 58.659 58.200 0.033 0.000 1.275 347 S CB -1.397 61.810 63.200 0.012 0.000 0.872 347 S HN 0.783 nan 8.310 nan 0.000 0.562 348 A N 2.240 125.099 122.820 0.065 0.000 3.399 348 A HA 0.578 4.901 4.320 0.005 0.000 0.262 348 A C -2.503 175.209 177.584 0.213 0.000 1.145 348 A CA -0.659 51.451 52.037 0.122 0.000 0.916 348 A CB 0.944 20.051 19.000 0.179 0.000 1.360 348 A HN 0.418 nan 8.150 nan 0.000 0.628 349 P HA 0.410 nan 4.420 nan 0.000 0.274 349 P C -2.901 174.447 177.300 0.080 0.000 1.246 349 P CA -1.229 61.938 63.100 0.112 0.000 0.795 349 P CB 0.637 32.333 31.700 -0.007 0.000 1.006 350 P HA 0.175 nan 4.420 nan 0.000 0.281 350 P C 0.525 177.756 177.300 -0.115 0.000 1.264 350 P CA -0.125 62.861 63.100 -0.191 0.000 0.824 350 P CB 1.009 32.553 31.700 -0.260 0.000 1.092 351 G N 0.400 109.128 108.800 -0.121 0.000 2.655 351 G HA2 0.021 3.984 3.960 0.005 0.000 0.217 351 G HA3 0.021 3.984 3.960 0.005 0.000 0.217 351 G C -0.135 174.724 174.900 -0.068 0.000 1.279 351 G CA 0.167 45.224 45.100 -0.072 0.000 0.870 351 G HN 0.450 nan 8.290 nan 0.000 0.560 352 D N 2.414 122.772 120.400 -0.070 0.000 2.308 352 D HA 0.300 4.943 4.640 0.005 0.000 0.251 352 D C -2.108 174.153 176.300 -0.065 0.000 1.127 352 D CA -1.011 52.958 54.000 -0.052 0.000 0.876 352 D CB 1.505 42.283 40.800 -0.036 0.000 1.176 352 D HN 0.095 nan 8.370 nan 0.000 0.446 353 P HA 0.128 nan 4.420 nan 0.000 0.268 353 P C -2.465 174.834 177.300 -0.002 0.000 1.205 353 P CA -1.062 62.029 63.100 -0.014 0.000 0.771 353 P CB -0.145 31.555 31.700 0.000 0.000 0.858 354 P HA 0.128 nan 4.420 nan 0.000 0.271 354 P C -0.546 176.749 177.300 -0.010 0.000 1.218 354 P CA 0.130 63.259 63.100 0.048 0.000 0.780 354 P CB 0.623 32.387 31.700 0.107 0.000 0.901 355 Q N 2.044 121.854 119.800 0.016 0.000 2.333 355 Q HA 0.441 4.785 4.340 0.005 0.000 0.267 355 Q C -2.403 173.596 176.000 -0.002 0.000 1.012 355 Q CA -2.243 53.561 55.803 0.002 0.000 0.824 355 Q CB 1.410 30.162 28.738 0.023 0.000 1.290 355 Q HN 0.329 nan 8.270 nan 0.000 0.449 356 P HA 0.144 nan 4.420 nan 0.000 0.276 356 P C -0.540 176.658 177.300 -0.171 0.000 1.230 356 P CA -0.053 62.979 63.100 -0.114 0.000 0.776 356 P CB 0.890 32.515 31.700 -0.126 0.000 0.888 357 E N 2.069 122.131 120.200 -0.230 0.000 2.222 357 E HA 0.224 4.577 4.350 0.005 0.000 0.267 357 E C -0.516 175.928 176.600 -0.261 0.000 0.884 357 E CA -0.418 55.892 56.400 -0.151 0.000 0.764 357 E CB 1.401 31.091 29.700 -0.016 0.000 1.169 357 E HN 0.459 nan 8.360 nan 0.000 0.413 358 Y N -0.012 120.440 120.300 0.255 0.000 2.584 358 Y HA 0.175 4.728 4.550 0.005 0.000 0.254 358 Y C 0.236 176.399 175.900 0.438 0.000 1.177 358 Y CA -0.403 57.908 58.100 0.353 0.000 1.216 358 Y CB 1.005 39.575 38.460 0.183 0.000 1.172 358 Y HN 0.251 nan 8.280 nan 0.000 0.529 359 D N 0.260 120.826 120.400 0.276 0.000 2.686 359 D HA 0.103 4.746 4.640 0.005 0.000 0.249 359 D C 0.484 176.509 176.300 -0.457 0.000 1.260 359 D CA -0.427 53.574 54.000 0.002 0.000 0.910 359 D CB 1.757 42.574 40.800 0.029 0.000 1.323 359 D HN 0.100 nan 8.370 nan 0.000 0.561 360 L N 4.166 124.733 121.223 -1.093 0.000 2.127 360 L HA -0.077 4.266 4.340 0.005 0.000 0.211 360 L C 1.581 178.117 176.870 -0.556 0.000 1.089 360 L CA 1.943 56.024 54.840 -1.265 0.000 0.757 360 L CB -0.277 40.889 42.059 -1.488 0.000 0.899 360 L HN 0.535 nan 8.230 nan 0.000 0.434 361 E N -0.995 118.988 120.200 -0.363 0.000 2.338 361 E HA -0.160 4.193 4.350 0.005 0.000 0.197 361 E C 1.622 178.135 176.600 -0.145 0.000 1.007 361 E CA 0.470 56.747 56.400 -0.204 0.000 0.849 361 E CB -0.063 29.559 29.700 -0.129 0.000 0.774 361 E HN 0.348 nan 8.360 nan 0.000 0.506 362 L N 0.475 121.610 121.223 -0.147 0.000 2.591 362 L HA 0.136 4.479 4.340 0.005 0.000 0.228 362 L C 0.621 177.448 176.870 -0.072 0.000 1.133 362 L CA 0.485 55.277 54.840 -0.080 0.000 0.880 362 L CB -0.020 42.015 42.059 -0.040 0.000 1.033 362 L HN 0.011 nan 8.230 nan 0.000 0.450 363 I N -0.450 120.052 120.570 -0.114 0.000 2.342 363 I HA 0.147 4.320 4.170 0.005 0.000 0.291 363 I C 0.109 176.191 176.117 -0.057 0.000 1.010 363 I CA 0.025 61.279 61.300 -0.077 0.000 1.308 363 I CB 1.013 38.948 38.000 -0.108 0.000 1.400 363 I HN -0.066 nan 8.210 nan 0.000 0.488 364 T N 4.613 119.153 114.554 -0.022 0.000 2.771 364 T HA 0.377 4.730 4.350 0.005 0.000 0.281 364 T C -0.333 174.369 174.700 0.003 0.000 0.982 364 T CA -0.525 61.572 62.100 -0.005 0.000 0.978 364 T CB 1.195 70.067 68.868 0.006 0.000 0.930 364 T HN 0.565 nan 8.240 nan 0.000 0.447 365 S N 1.501 117.206 115.700 0.008 0.000 2.619 365 S HA 0.364 4.837 4.470 0.005 0.000 0.280 365 S C 0.185 174.800 174.600 0.025 0.000 1.150 365 S CA -0.554 57.645 58.200 -0.000 0.000 0.978 365 S CB 0.288 63.467 63.200 -0.035 0.000 1.041 365 S HN 0.975 nan 8.310 nan 0.000 0.485 366 C N 3.826 123.142 119.300 0.028 0.000 4.167 366 C HA -0.164 4.299 4.460 0.005 0.000 0.302 366 C C 1.338 176.409 174.990 0.136 0.000 1.384 366 C CA 0.805 59.865 59.018 0.071 0.000 2.041 366 C CB -3.271 24.501 27.740 0.053 0.000 1.303 366 C HN 1.483 nan 8.230 nan 0.000 0.718 367 S N -2.686 113.077 115.700 0.105 0.000 2.981 367 S HA -0.212 4.261 4.470 0.005 0.000 0.274 367 S C 0.306 174.973 174.600 0.111 0.000 1.297 367 S CA 1.501 59.763 58.200 0.103 0.000 1.266 367 S CB -0.962 62.313 63.200 0.124 0.000 1.542 367 S HN 1.070 nan 8.310 nan 0.000 0.674 368 S N 2.350 118.133 115.700 0.139 0.000 2.600 368 S HA 0.729 5.202 4.470 0.005 0.000 0.300 368 S C -0.273 174.375 174.600 0.080 0.000 1.087 368 S CA -0.881 57.426 58.200 0.178 0.000 0.965 368 S CB 1.644 65.038 63.200 0.324 0.000 1.089 368 S HN 0.586 nan 8.310 nan 0.000 0.496 369 N N -0.440 118.294 118.700 0.057 0.000 2.321 369 N HA 0.442 5.185 4.740 0.005 0.000 0.290 369 N C -1.332 174.137 175.510 -0.070 0.000 1.212 369 N CA -0.630 52.406 53.050 -0.023 0.000 0.767 369 N CB 1.088 39.549 38.487 -0.043 0.000 1.494 369 N HN 0.310 nan 8.380 nan 0.000 0.479 370 V N 0.566 120.405 119.914 -0.125 0.000 2.614 370 V HA 0.332 4.455 4.120 0.005 0.000 0.291 370 V C 0.579 176.543 176.094 -0.217 0.000 1.049 370 V CA 0.099 62.297 62.300 -0.171 0.000 1.038 370 V CB 0.853 32.574 31.823 -0.170 0.000 0.980 370 V HN 0.862 nan 8.190 nan 0.000 0.481 371 S N 3.118 118.586 115.700 -0.387 0.000 2.732 371 S HA 0.842 5.315 4.470 0.005 0.000 0.293 371 S C -1.178 173.239 174.600 -0.305 0.000 1.159 371 S CA -0.527 57.464 58.200 -0.349 0.000 0.847 371 S CB 2.102 65.071 63.200 -0.385 0.000 1.169 371 S HN 0.429 nan 8.310 nan 0.000 0.501 372 V N 1.225 121.069 119.914 -0.116 0.000 2.735 372 V HA 0.963 5.087 4.120 0.005 0.000 0.310 372 V C 0.199 176.253 176.094 -0.067 0.000 1.061 372 V CA -0.257 61.942 62.300 -0.169 0.000 0.913 372 V CB 1.072 32.691 31.823 -0.339 0.000 1.005 372 V HN 1.136 nan 8.190 nan 0.000 0.428 373 A N 2.615 125.273 122.820 -0.270 0.000 2.525 373 A HA 0.956 5.279 4.320 0.005 0.000 0.291 373 A C -1.501 175.589 177.584 -0.823 0.000 1.268 373 A CA -0.569 51.165 52.037 -0.505 0.000 0.712 373 A CB 1.635 20.177 19.000 -0.764 0.000 1.320 373 A HN 0.937 nan 8.150 nan 0.000 0.456 374 H N 0.130 118.886 119.070 -0.524 0.000 2.622 374 H HA 0.501 5.060 4.556 0.005 0.000 0.363 374 H C -0.742 174.321 175.328 -0.441 0.000 1.151 374 H CA -0.350 55.416 56.048 -0.469 0.000 1.184 374 H CB 1.276 30.729 29.762 -0.515 0.000 1.643 374 H HN 0.790 nan 8.280 nan 0.000 0.531 375 D N 0.660 120.994 120.400 -0.110 0.000 2.447 375 D HA 0.095 4.738 4.640 0.005 0.000 0.265 375 D C 1.667 178.073 176.300 0.177 0.000 1.250 375 D CA -0.277 53.725 54.000 0.003 0.000 1.046 375 D CB 0.022 40.820 40.800 -0.003 0.000 1.095 375 D HN 0.621 nan 8.370 nan 0.000 0.555 376 G N -1.065 107.836 108.800 0.168 0.000 2.450 376 G HA2 -0.116 3.847 3.960 0.005 0.000 0.220 376 G HA3 -0.116 3.847 3.960 0.005 0.000 0.220 376 G C 1.234 176.216 174.900 0.136 0.000 1.130 376 G CA 1.017 46.210 45.100 0.156 0.000 0.760 376 G HN 0.678 nan 8.290 nan 0.000 0.557 377 A N -0.587 122.296 122.820 0.105 0.000 2.307 377 A HA 0.511 4.834 4.320 0.005 0.000 0.218 377 A C 1.909 179.542 177.584 0.083 0.000 1.228 377 A CA 1.081 53.163 52.037 0.076 0.000 0.857 377 A CB -0.357 18.673 19.000 0.049 0.000 0.897 377 A HN 1.555 nan 8.150 nan 0.000 0.495 378 G N -0.282 108.592 108.800 0.124 0.000 2.176 378 G HA2 -0.290 3.673 3.960 0.005 0.000 0.253 378 G HA3 -0.290 3.673 3.960 0.005 0.000 0.253 378 G C 0.286 175.255 174.900 0.114 0.000 0.979 378 G CA 0.500 45.658 45.100 0.096 0.000 0.641 378 G HN 0.728 nan 8.290 nan 0.000 0.530 379 K N 0.897 121.337 120.400 0.066 0.000 2.350 379 K HA 0.396 4.719 4.320 0.005 0.000 0.279 379 K C 0.873 177.435 176.600 -0.064 0.000 1.027 379 K CA -0.685 55.616 56.287 0.023 0.000 0.969 379 K CB 0.276 32.777 32.500 0.001 0.000 0.954 379 K HN 0.304 nan 8.250 nan 0.000 0.474 380 R N 1.941 122.360 120.500 -0.135 0.000 2.538 380 R HA 0.067 4.410 4.340 0.005 0.000 0.282 380 R C -0.715 175.352 176.300 -0.389 0.000 1.009 380 R CA -0.084 55.764 56.100 -0.422 0.000 1.063 380 R CB 0.593 30.654 30.300 -0.398 0.000 0.945 380 R HN 0.276 nan 8.270 nan 0.000 0.414 381 V N 4.994 124.623 119.914 -0.476 0.000 2.531 381 V HA 0.253 4.376 4.120 0.005 0.000 0.301 381 V C -0.931 174.986 176.094 -0.295 0.000 1.034 381 V CA -0.884 61.245 62.300 -0.285 0.000 0.865 381 V CB 1.357 33.070 31.823 -0.184 0.000 0.995 381 V HN 0.572 nan 8.190 nan 0.000 0.424 382 Y N 5.159 125.452 120.300 -0.013 0.000 2.310 382 Y HA 0.658 5.211 4.550 0.005 0.000 0.326 382 Y C 0.012 175.977 175.900 0.108 0.000 1.151 382 Y CA -0.231 57.868 58.100 -0.001 0.000 1.195 382 Y CB 1.181 39.604 38.460 -0.061 0.000 1.210 382 Y HN 0.731 nan 8.280 nan 0.000 0.483 383 Y N -0.526 119.829 120.300 0.091 0.000 2.638 383 Y HA 0.733 5.286 4.550 0.005 0.000 0.335 383 Y C -2.142 173.818 175.900 0.100 0.000 1.155 383 Y CA -2.095 56.045 58.100 0.067 0.000 1.046 383 Y CB 0.768 39.236 38.460 0.014 0.000 1.303 383 Y HN 0.415 nan 8.280 nan 0.000 0.460 384 L N 2.477 123.765 121.223 0.110 0.000 2.307 384 L HA 0.714 5.057 4.340 0.005 0.000 0.282 384 L C 0.237 177.316 176.870 0.350 0.000 1.051 384 L CA -0.411 54.492 54.840 0.105 0.000 0.804 384 L CB 1.815 43.964 42.059 0.151 0.000 1.197 384 L HN 0.979 nan 8.230 nan 0.000 0.431 385 T N 2.465 117.184 114.554 0.276 0.000 2.804 385 T HA 0.822 5.175 4.350 0.005 0.000 0.290 385 T C -1.206 173.656 174.700 0.271 0.000 1.099 385 T CA -0.665 61.688 62.100 0.423 0.000 1.011 385 T CB 1.700 70.796 68.868 0.380 0.000 1.291 385 T HN 0.793 nan 8.240 nan 0.000 0.523 386 R N 0.545 121.133 120.500 0.147 0.000 2.716 386 R HA 0.469 4.812 4.340 0.005 0.000 0.271 386 R C -1.483 174.661 176.300 -0.260 0.000 1.028 386 R CA -0.995 55.053 56.100 -0.087 0.000 0.883 386 R CB 0.501 30.658 30.300 -0.238 0.000 1.250 386 R HN 0.527 nan 8.270 nan 0.000 0.465 387 D N 1.893 122.138 120.400 -0.259 0.000 2.450 387 D HA 0.051 4.695 4.640 0.005 0.000 0.247 387 D C -1.414 174.527 176.300 -0.598 0.000 1.162 387 D CA -1.273 52.523 54.000 -0.339 0.000 0.879 387 D CB 1.283 41.966 40.800 -0.195 0.000 1.163 387 D HN 0.351 nan 8.370 nan 0.000 0.472 388 P HA 0.034 nan 4.420 nan 0.000 0.253 388 P C 1.096 178.067 177.300 -0.549 0.000 1.260 388 P CA 0.099 62.531 63.100 -1.113 0.000 0.800 388 P CB 0.304 31.182 31.700 -1.370 0.000 1.162 389 T N -0.428 113.921 114.554 -0.342 0.000 2.622 389 T HA -0.129 4.224 4.350 0.005 0.000 0.266 389 T C 1.734 176.355 174.700 -0.130 0.000 1.047 389 T CA 2.296 64.290 62.100 -0.178 0.000 1.159 389 T CB -1.101 67.710 68.868 -0.096 0.000 0.863 389 T HN 0.185 nan 8.240 nan 0.000 0.422 390 T N 2.239 116.723 114.554 -0.118 0.000 2.737 390 T HA -0.044 4.309 4.350 0.005 0.000 0.265 390 T C -0.580 174.060 174.700 -0.101 0.000 1.038 390 T CA 1.118 63.171 62.100 -0.079 0.000 1.144 390 T CB -1.226 67.631 68.868 -0.018 0.000 0.866 390 T HN 0.319 nan 8.240 nan 0.000 0.434 391 P HA -0.044 nan 4.420 nan 0.000 0.216 391 P C 1.500 178.814 177.300 0.022 0.000 1.153 391 P CA 1.023 64.100 63.100 -0.037 0.000 0.858 391 P CB -0.198 31.444 31.700 -0.097 0.000 0.789 392 L N -1.516 119.674 121.223 -0.056 0.000 2.072 392 L HA -0.111 4.232 4.340 0.005 0.000 0.205 392 L C 2.502 179.386 176.870 0.024 0.000 1.079 392 L CA 1.389 56.220 54.840 -0.015 0.000 0.752 392 L CB -1.146 40.864 42.059 -0.082 0.000 0.906 392 L HN -0.061 nan 8.230 nan 0.000 0.436 393 A N 0.372 123.197 122.820 0.009 0.000 1.877 393 A HA -0.215 4.108 4.320 0.005 0.000 0.216 393 A C 2.386 180.029 177.584 0.098 0.000 1.186 393 A CA 1.568 53.635 52.037 0.049 0.000 0.620 393 A CB -0.474 18.535 19.000 0.015 0.000 0.822 393 A HN 0.316 nan 8.150 nan 0.000 0.443 394 R N -0.582 119.945 120.500 0.045 0.000 2.081 394 R HA -0.059 4.284 4.340 0.005 0.000 0.235 394 R C 2.481 178.920 176.300 0.231 0.000 1.131 394 R CA 1.158 57.304 56.100 0.077 0.000 0.960 394 R CB -0.493 29.797 30.300 -0.017 0.000 0.856 394 R HN 0.512 nan 8.270 nan 0.000 0.436 395 A N 1.377 124.357 122.820 0.267 0.000 1.933 395 A HA -0.134 4.189 4.320 0.005 0.000 0.218 395 A C 2.377 180.170 177.584 0.347 0.000 1.175 395 A CA 1.737 54.040 52.037 0.443 0.000 0.628 395 A CB -0.601 18.696 19.000 0.495 0.000 0.814 395 A HN 0.404 nan 8.150 nan 0.000 0.444 396 A N -1.485 121.448 122.820 0.188 0.000 1.898 396 A HA -0.166 4.157 4.320 0.005 0.000 0.216 396 A C 2.084 179.786 177.584 0.197 0.000 1.181 396 A CA 1.368 53.477 52.037 0.120 0.000 0.620 396 A CB -0.827 18.214 19.000 0.068 0.000 0.819 396 A HN 0.814 nan 8.150 nan 0.000 0.442 397 W N 1.128 122.474 121.300 0.076 0.000 2.358 397 W HA -0.146 4.517 4.660 0.004 0.000 0.303 397 W C 1.710 178.290 176.519 0.103 0.000 1.208 397 W CA 1.923 59.308 57.345 0.068 0.000 1.274 397 W CB -0.393 29.084 29.460 0.029 0.000 1.138 397 W HN 0.568 nan 8.180 nan 0.000 0.515 398 E N -1.043 119.437 120.200 0.467 0.000 2.268 398 E HA -0.137 4.216 4.350 0.005 0.000 0.195 398 E C 1.964 178.782 176.600 0.363 0.000 0.995 398 E CA 1.616 58.261 56.400 0.409 0.000 0.836 398 E CB -0.128 29.846 29.700 0.456 0.000 0.763 398 E HN 0.102 nan 8.360 nan 0.000 0.491 399 T N 0.421 115.169 114.554 0.323 0.000 2.896 399 T HA -0.019 4.334 4.350 0.005 0.000 0.263 399 T C 1.993 176.771 174.700 0.129 0.000 1.050 399 T CA 0.930 63.166 62.100 0.228 0.000 1.140 399 T CB -0.023 68.966 68.868 0.201 0.000 0.877 399 T HN 0.219 nan 8.240 nan 0.000 0.457 400 A N 1.335 124.198 122.820 0.071 0.000 1.929 400 A HA 0.078 4.401 4.320 0.005 0.000 0.216 400 A C 1.240 178.825 177.584 0.003 0.000 1.176 400 A CA 0.881 52.900 52.037 -0.030 0.000 0.628 400 A CB 0.099 18.986 19.000 -0.189 0.000 0.816 400 A HN 0.193 nan 8.150 nan 0.000 0.444 401 R N -1.338 119.210 120.500 0.080 0.000 2.725 401 R HA 0.303 4.646 4.340 0.005 0.000 0.277 401 R C -1.447 174.983 176.300 0.217 0.000 0.987 401 R CA -0.750 55.434 56.100 0.139 0.000 0.901 401 R CB 0.785 31.176 30.300 0.151 0.000 1.207 401 R HN 0.474 nan 8.270 nan 0.000 0.463 402 H N 1.153 120.292 119.070 0.115 0.000 2.975 402 H HA 0.153 4.711 4.556 0.005 0.000 0.303 402 H C -0.359 175.028 175.328 0.097 0.000 1.023 402 H CA 0.550 56.661 56.048 0.106 0.000 1.473 402 H CB 0.538 30.337 29.762 0.063 0.000 1.498 402 H HN 0.574 nan 8.280 nan 0.000 0.549 403 T N 3.507 117.851 114.554 -0.350 0.000 2.856 403 T HA 0.277 4.630 4.350 0.005 0.000 0.283 403 T C -1.849 172.585 174.700 -0.443 0.000 1.008 403 T CA -1.919 60.031 62.100 -0.249 0.000 0.997 403 T CB 1.890 70.714 68.868 -0.074 0.000 0.992 403 T HN 0.440 nan 8.240 nan 0.000 0.454 404 P HA 0.036 nan 4.420 nan 0.000 0.217 404 P C 0.150 177.362 177.300 -0.147 0.000 1.150 404 P CA 0.446 63.383 63.100 -0.271 0.000 0.832 404 P CB 0.082 31.619 31.700 -0.272 0.000 0.787 405 V N 1.535 121.366 119.914 -0.138 0.000 2.495 405 V HA 0.282 4.405 4.120 0.005 0.000 0.298 405 V C -0.053 175.950 176.094 -0.152 0.000 1.031 405 V CA -0.785 61.441 62.300 -0.123 0.000 0.871 405 V CB 1.716 33.482 31.823 -0.096 0.000 0.988 405 V HN 0.003 nan 8.190 nan 0.000 0.432 406 N N 2.653 121.219 118.700 -0.223 0.000 2.527 406 N HA 0.125 4.868 4.740 0.005 0.000 0.236 406 N C 1.223 176.518 175.510 -0.357 0.000 0.999 406 N CA 0.058 52.918 53.050 -0.316 0.000 0.935 406 N CB 1.908 40.021 38.487 -0.623 0.000 1.132 406 N HN 0.825 nan 8.380 nan 0.000 0.511 407 S N 2.398 118.007 115.700 -0.152 0.000 2.399 407 S HA -0.127 4.346 4.470 0.005 0.000 0.231 407 S C 1.867 176.442 174.600 -0.041 0.000 1.022 407 S CA 0.307 58.461 58.200 -0.076 0.000 0.983 407 S CB -0.437 62.761 63.200 -0.003 0.000 0.803 407 S HN 0.812 nan 8.310 nan 0.000 0.480 408 W N 1.416 122.654 121.300 -0.103 0.000 2.338 408 W HA -0.097 4.566 4.660 0.005 0.000 0.304 408 W C 1.724 178.145 176.519 -0.164 0.000 1.212 408 W CA 0.626 57.875 57.345 -0.161 0.000 1.264 408 W CB -1.058 28.066 29.460 -0.559 0.000 1.142 408 W HN 0.365 nan 8.180 nan 0.000 0.512 409 L N 2.832 123.469 121.223 -0.977 0.000 2.072 409 L HA 0.166 4.509 4.340 0.005 0.000 0.205 409 L C 2.696 179.371 176.870 -0.325 0.000 1.079 409 L CA 2.708 57.015 54.840 -0.888 0.000 0.752 409 L CB -1.378 39.877 42.059 -1.339 0.000 0.906 409 L HN 0.059 nan 8.230 nan 0.000 0.436 410 G N -0.656 107.982 108.800 -0.269 0.000 2.422 410 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 410 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 410 G C 1.472 176.392 174.900 0.033 0.000 1.146 410 G CA 0.749 45.775 45.100 -0.124 0.000 0.769 410 G HN 0.435 nan 8.290 nan 0.000 0.547 411 N N 0.562 119.349 118.700 0.145 0.000 2.188 411 N HA -0.013 4.730 4.740 0.005 0.000 0.184 411 N C 2.258 177.958 175.510 0.317 0.000 1.018 411 N CA 0.651 53.932 53.050 0.384 0.000 0.858 411 N CB -0.145 38.621 38.487 0.464 0.000 0.989 411 N HN 0.336 nan 8.380 nan 0.000 0.426 412 I N 0.966 121.665 120.570 0.215 0.000 2.226 412 I HA -0.220 3.953 4.170 0.005 0.000 0.245 412 I C 2.051 178.236 176.117 0.113 0.000 1.100 412 I CA 0.871 62.273 61.300 0.170 0.000 1.374 412 I CB -0.152 37.997 38.000 0.248 0.000 1.057 412 I HN 0.039 nan 8.210 nan 0.000 0.413 413 I N 0.000 120.629 120.570 0.098 0.000 2.179 413 I HA -0.295 3.879 4.170 0.005 0.000 0.242 413 I C 2.424 178.638 176.117 0.161 0.000 1.088 413 I CA 1.296 62.670 61.300 0.122 0.000 1.357 413 I CB -0.186 37.849 38.000 0.060 0.000 1.051 413 I HN 0.223 nan 8.210 nan 0.000 0.409 414 M N -0.845 118.768 119.600 0.022 0.000 2.447 414 M HA -0.001 4.482 4.480 0.005 0.000 0.264 414 M C 0.939 176.999 176.300 -0.401 0.000 1.095 414 M CA 1.435 56.622 55.300 -0.187 0.000 1.125 414 M CB -0.460 31.913 32.600 -0.379 0.000 1.389 414 M HN 0.111 nan 8.290 nan 0.000 0.459 415 F N -0.480 119.480 119.950 0.016 0.000 2.735 415 F HA 0.435 4.965 4.527 0.005 0.000 0.304 415 F C 1.814 177.350 175.800 -0.441 0.000 1.119 415 F CA -0.383 57.500 58.000 -0.196 0.000 1.280 415 F CB -0.896 37.936 39.000 -0.281 0.000 0.994 415 F HN 0.024 nan 8.300 nan 0.000 0.520 416 A N 1.160 123.780 122.820 -0.332 0.000 1.958 416 A HA -0.179 4.144 4.320 0.005 0.000 0.221 416 A C -0.384 176.908 177.584 -0.486 0.000 1.178 416 A CA 1.933 53.731 52.037 -0.399 0.000 0.642 416 A CB -1.680 17.094 19.000 -0.376 0.000 0.816 416 A HN 0.216 nan 8.150 nan 0.000 0.453 417 P HA 0.031 nan 4.420 nan 0.000 0.233 417 P C 0.644 177.648 177.300 -0.494 0.000 1.167 417 P CA 1.189 63.990 63.100 -0.499 0.000 0.770 417 P CB -0.539 30.882 31.700 -0.464 0.000 0.837 418 T N -1.716 112.549 114.554 -0.482 0.000 2.898 418 T HA 0.194 4.547 4.350 0.005 0.000 0.301 418 T C 1.310 175.597 174.700 -0.689 0.000 1.049 418 T CA -0.610 61.160 62.100 -0.550 0.000 1.095 418 T CB 0.612 68.927 68.868 -0.922 0.000 0.976 418 T HN -0.042 nan 8.240 nan 0.000 0.539 419 L N 0.506 121.245 121.223 -0.807 0.000 2.156 419 L HA 0.153 4.496 4.340 0.005 0.000 0.208 419 L C 2.405 178.972 176.870 -0.505 0.000 1.095 419 L CA 0.702 55.031 54.840 -0.852 0.000 0.770 419 L CB -1.182 40.155 42.059 -1.203 0.000 0.914 419 L HN 0.869 nan 8.230 nan 0.000 0.439 420 W N 0.405 121.499 121.300 -0.342 0.000 2.418 420 W HA 0.184 4.847 4.660 0.005 0.000 0.292 420 W C 2.148 178.536 176.519 -0.219 0.000 1.213 420 W CA 0.569 57.750 57.345 -0.273 0.000 1.283 420 W CB -1.166 28.166 29.460 -0.212 0.000 1.119 420 W HN 0.277 nan 8.180 nan 0.000 0.542 421 A N 1.873 124.312 122.820 -0.635 0.000 1.930 421 A HA -0.132 4.191 4.320 0.005 0.000 0.217 421 A C 2.249 179.707 177.584 -0.210 0.000 1.175 421 A CA 1.750 53.553 52.037 -0.390 0.000 0.627 421 A CB -0.724 17.915 19.000 -0.602 0.000 0.815 421 A HN 0.315 nan 8.150 nan 0.000 0.443 422 R N -1.096 119.194 120.500 -0.351 0.000 2.057 422 R HA 0.080 4.424 4.340 0.005 0.000 0.229 422 R C 2.266 178.374 176.300 -0.320 0.000 1.136 422 R CA 1.644 57.544 56.100 -0.333 0.000 0.952 422 R CB -0.333 29.635 30.300 -0.554 0.000 0.848 422 R HN 0.494 nan 8.270 nan 0.000 0.430 423 M N -0.257 119.020 119.600 -0.539 0.000 2.288 423 M HA -0.008 4.475 4.480 0.005 0.000 0.266 423 M C 1.888 178.110 176.300 -0.130 0.000 1.072 423 M CA 1.470 56.486 55.300 -0.473 0.000 1.132 423 M CB 0.130 32.407 32.600 -0.539 0.000 1.386 423 M HN 0.128 nan 8.290 nan 0.000 0.432 424 I N -0.770 119.597 120.570 -0.337 0.000 2.962 424 I HA -0.090 4.084 4.170 0.005 0.000 0.246 424 I C 2.063 177.961 176.117 -0.364 0.000 1.091 424 I CA 0.332 61.167 61.300 -0.775 0.000 1.469 424 I CB -0.206 37.302 38.000 -0.820 0.000 1.324 424 I HN 0.116 nan 8.210 nan 0.000 0.461 425 L N 0.303 121.504 121.223 -0.036 0.000 2.017 425 L HA -0.196 4.147 4.340 0.005 0.000 0.208 425 L C 2.669 179.790 176.870 0.418 0.000 1.073 425 L CA 1.625 56.619 54.840 0.257 0.000 0.745 425 L CB -0.441 41.848 42.059 0.383 0.000 0.894 425 L HN 0.282 nan 8.230 nan 0.000 0.432 426 M N -0.927 118.908 119.600 0.392 0.000 2.086 426 M HA -0.174 4.309 4.480 0.005 0.000 0.261 426 M C 2.340 179.142 176.300 0.837 0.000 1.067 426 M CA 2.000 57.667 55.300 0.613 0.000 1.116 426 M CB -0.669 32.150 32.600 0.364 0.000 1.348 426 M HN 0.240 nan 8.290 nan 0.000 0.407 427 T N -1.180 113.828 114.554 0.757 0.000 2.652 427 T HA -0.234 4.119 4.350 0.005 0.000 0.267 427 T C 1.662 176.647 174.700 0.475 0.000 1.039 427 T CA 1.991 64.512 62.100 0.701 0.000 1.153 427 T CB -0.578 68.739 68.868 0.747 0.000 0.863 427 T HN 0.469 nan 8.240 nan 0.000 0.428 428 H N 0.417 119.619 119.070 0.220 0.000 2.293 428 H HA -0.028 4.530 4.556 0.005 0.000 0.300 428 H C 1.802 176.996 175.328 -0.224 0.000 1.082 428 H CA 1.616 57.669 56.048 0.009 0.000 1.308 428 H CB -0.530 29.034 29.762 -0.331 0.000 1.375 428 H HN 0.338 nan 8.280 nan 0.000 0.495 429 F N -0.946 118.925 119.950 -0.132 0.000 2.259 429 F HA -0.013 4.517 4.527 0.005 0.000 0.298 429 F C 2.025 177.634 175.800 -0.318 0.000 1.088 429 F CA 0.674 58.380 58.000 -0.491 0.000 1.358 429 F CB -0.613 37.819 39.000 -0.946 0.000 1.040 429 F HN 0.148 nan 8.300 nan 0.000 0.505 430 F N -0.689 119.374 119.950 0.188 0.000 2.186 430 F HA -0.200 4.330 4.527 0.006 0.000 0.299 430 F C 2.750 178.575 175.800 0.043 0.000 1.090 430 F CA 1.535 59.644 58.000 0.180 0.000 1.307 430 F CB -0.923 38.270 39.000 0.322 0.000 1.019 430 F HN -0.112 nan 8.300 nan 0.000 0.489 431 S N -0.212 115.560 115.700 0.120 0.000 2.368 431 S HA -0.150 4.323 4.470 0.005 0.000 0.225 431 S C 2.200 176.750 174.600 -0.083 0.000 1.030 431 S CA 1.436 59.638 58.200 0.003 0.000 0.999 431 S CB -0.510 62.687 63.200 -0.005 0.000 0.844 431 S HN 0.101 nan 8.310 nan 0.000 0.459 432 V N 2.022 121.801 119.914 -0.225 0.000 2.358 432 V HA -0.099 4.024 4.120 0.005 0.000 0.246 432 V C 2.350 178.396 176.094 -0.081 0.000 1.047 432 V CA 1.651 63.818 62.300 -0.223 0.000 1.035 432 V CB -0.632 30.944 31.823 -0.412 0.000 0.658 432 V HN 0.468 nan 8.190 nan 0.000 0.452 433 L N -0.770 120.422 121.223 -0.052 0.000 2.056 433 L HA -0.167 4.176 4.340 0.005 0.000 0.207 433 L C 2.354 179.250 176.870 0.043 0.000 1.078 433 L CA 1.574 56.421 54.840 0.012 0.000 0.749 433 L CB -0.518 41.536 42.059 -0.009 0.000 0.901 433 L HN 0.264 nan 8.230 nan 0.000 0.433 434 I N 0.097 120.702 120.570 0.058 0.000 2.127 434 I HA -0.316 3.857 4.170 0.005 0.000 0.241 434 I C 2.853 178.987 176.117 0.028 0.000 1.075 434 I CA 1.345 62.680 61.300 0.060 0.000 1.334 434 I CB -0.474 37.564 38.000 0.063 0.000 1.040 434 I HN 0.204 nan 8.210 nan 0.000 0.405 435 A N 0.730 123.553 122.820 0.005 0.000 1.908 435 A HA -0.209 4.114 4.320 0.005 0.000 0.218 435 A C 2.290 179.876 177.584 0.004 0.000 1.181 435 A CA 1.680 53.714 52.037 -0.005 0.000 0.627 435 A CB -0.575 18.409 19.000 -0.027 0.000 0.818 435 A HN 0.383 nan 8.150 nan 0.000 0.445 436 R N -1.227 119.279 120.500 0.010 0.000 2.310 436 R HA 0.055 4.398 4.340 0.005 0.000 0.202 436 R C -0.100 176.221 176.300 0.033 0.000 0.933 436 R CA 0.510 56.623 56.100 0.022 0.000 1.054 436 R CB 0.032 30.351 30.300 0.032 0.000 0.985 436 R HN 0.462 nan 8.270 nan 0.000 0.489 437 D N 1.310 121.732 120.400 0.037 0.000 2.699 437 D HA -0.189 4.454 4.640 0.005 0.000 0.239 437 D C -0.249 176.084 176.300 0.055 0.000 1.136 437 D CA 0.939 54.966 54.000 0.044 0.000 0.668 437 D CB -0.841 39.980 40.800 0.034 0.000 1.060 437 D HN 0.385 nan 8.370 nan 0.000 0.429 438 Q N -0.520 119.319 119.800 0.066 0.000 2.135 438 Q HA 0.287 4.630 4.340 0.005 0.000 0.222 438 Q C 2.049 178.104 176.000 0.091 0.000 0.808 438 Q CA -0.325 55.526 55.803 0.080 0.000 1.049 438 Q CB 0.516 29.310 28.738 0.093 0.000 1.168 438 Q HN 0.408 nan 8.270 nan 0.000 0.483 439 L N 0.692 121.972 121.223 0.096 0.000 2.127 439 L HA -0.186 4.157 4.340 0.005 0.000 0.211 439 L C 1.756 178.698 176.870 0.119 0.000 1.089 439 L CA 1.130 56.043 54.840 0.121 0.000 0.757 439 L CB 0.001 42.153 42.059 0.155 0.000 0.899 439 L HN 0.257 nan 8.230 nan 0.000 0.434 440 E N -0.464 119.795 120.200 0.099 0.000 2.489 440 E HA -0.045 4.308 4.350 0.005 0.000 0.193 440 E C 0.495 177.146 176.600 0.084 0.000 1.057 440 E CA 0.045 56.499 56.400 0.090 0.000 0.866 440 E CB 0.160 29.904 29.700 0.074 0.000 0.916 440 E HN 0.301 nan 8.360 nan 0.000 0.500 441 Q N 1.213 121.067 119.800 0.089 0.000 2.294 441 Q HA 0.344 4.688 4.340 0.005 0.000 0.257 441 Q C -0.809 175.246 176.000 0.092 0.000 0.955 441 Q CA -0.258 55.598 55.803 0.089 0.000 0.936 441 Q CB 1.080 29.876 28.738 0.096 0.000 1.188 441 Q HN 0.062 nan 8.270 nan 0.000 0.420 442 A N 4.779 127.648 122.820 0.082 0.000 2.445 442 A HA 0.524 4.847 4.320 0.005 0.000 0.242 442 A C -0.813 176.815 177.584 0.073 0.000 1.075 442 A CA -0.166 51.915 52.037 0.074 0.000 0.777 442 A CB 0.227 19.272 19.000 0.075 0.000 1.013 442 A HN 0.798 nan 8.150 nan 0.000 0.493 443 L N 1.378 122.621 121.223 0.034 0.000 2.388 443 L HA 0.389 4.732 4.340 0.005 0.000 0.264 443 L C -1.034 175.812 176.870 -0.039 0.000 0.998 443 L CA -1.033 53.808 54.840 0.002 0.000 0.817 443 L CB 2.226 44.245 42.059 -0.066 0.000 1.338 443 L HN 0.575 nan 8.230 nan 0.000 0.414 444 D N 1.238 121.623 120.400 -0.024 0.000 2.256 444 D HA 0.503 5.146 4.640 0.005 0.000 0.250 444 D C -0.403 175.818 176.300 -0.131 0.000 1.093 444 D CA -0.015 53.973 54.000 -0.020 0.000 0.882 444 D CB 1.475 42.310 40.800 0.059 0.000 1.185 444 D HN 0.618 nan 8.370 nan 0.000 0.437 445 C N 0.126 119.346 119.300 -0.133 0.000 3.340 445 C HA 0.751 5.214 4.460 0.005 0.000 0.333 445 C C -0.741 174.180 174.990 -0.115 0.000 1.464 445 C CA -0.856 58.049 59.018 -0.189 0.000 1.337 445 C CB 1.202 28.761 27.740 -0.301 0.000 1.740 445 C HN 0.548 nan 8.230 nan 0.000 0.450 446 E N 0.070 120.197 120.200 -0.121 0.000 2.238 446 E HA 0.748 5.102 4.350 0.005 0.000 0.267 446 E C -1.319 175.203 176.600 -0.130 0.000 0.887 446 E CA -0.411 55.947 56.400 -0.070 0.000 0.769 446 E CB 2.159 31.834 29.700 -0.043 0.000 1.187 446 E HN 0.591 nan 8.360 nan 0.000 0.416 447 I N 3.282 123.769 120.570 -0.140 0.000 2.468 447 I HA 0.170 4.343 4.170 0.005 0.000 0.285 447 I C -0.972 175.115 176.117 -0.050 0.000 1.039 447 I CA -0.835 60.287 61.300 -0.297 0.000 1.074 447 I CB 0.882 38.373 38.000 -0.848 0.000 1.228 447 I HN 0.630 nan 8.210 nan 0.000 0.436 448 Y N 5.076 125.375 120.300 -0.001 0.000 3.305 448 Y HA -0.258 4.295 4.550 0.005 0.000 0.212 448 Y C 1.485 177.315 175.900 -0.116 0.000 1.248 448 Y CA 1.100 59.174 58.100 -0.043 0.000 1.359 448 Y CB -1.995 36.433 38.460 -0.053 0.000 1.407 448 Y HN 0.985 nan 8.280 nan 0.000 0.572 449 G N -2.193 106.661 108.800 0.090 0.000 2.225 449 G HA2 -0.029 3.934 3.960 0.005 0.000 0.254 449 G HA3 -0.029 3.934 3.960 0.005 0.000 0.254 449 G C 0.468 175.372 174.900 0.006 0.000 0.988 449 G CA 0.197 45.316 45.100 0.032 0.000 0.625 449 G HN 1.568 nan 8.290 nan 0.000 0.527 450 A N -0.539 122.283 122.820 0.004 0.000 2.316 450 A HA 0.643 4.966 4.320 0.005 0.000 0.284 450 A C 0.695 178.143 177.584 -0.227 0.000 1.115 450 A CA 0.430 52.330 52.037 -0.230 0.000 0.812 450 A CB 0.939 19.633 19.000 -0.510 0.000 1.064 450 A HN 1.516 nan 8.150 nan 0.000 0.489 451 C N 2.387 121.477 119.300 -0.349 0.000 2.369 451 C HA 0.751 5.214 4.460 0.005 0.000 0.358 451 C C -1.021 173.643 174.990 -0.545 0.000 1.274 451 C CA -0.374 58.514 59.018 -0.217 0.000 1.935 451 C CB -1.260 26.474 27.740 -0.009 0.000 2.431 451 C HN 0.646 nan 8.230 nan 0.000 0.545 452 Y N 2.658 122.761 120.300 -0.328 0.000 2.499 452 Y HA 0.431 4.985 4.550 0.005 0.000 0.347 452 Y C 0.359 176.124 175.900 -0.225 0.000 0.987 452 Y CA -0.408 57.449 58.100 -0.405 0.000 1.044 452 Y CB 1.820 39.977 38.460 -0.505 0.000 1.245 452 Y HN 0.586 nan 8.280 nan 0.000 0.461 453 S N 4.170 119.844 115.700 -0.044 0.000 2.410 453 S HA 0.613 5.086 4.470 0.005 0.000 0.304 453 S C -0.980 173.654 174.600 0.057 0.000 1.095 453 S CA -0.458 57.772 58.200 0.051 0.000 1.089 453 S CB -0.484 62.783 63.200 0.112 0.000 0.968 453 S HN 0.435 nan 8.310 nan 0.000 0.480 454 I N 4.093 124.680 120.570 0.029 0.000 2.509 454 I HA 0.382 4.555 4.170 0.005 0.000 0.293 454 I C 0.090 176.232 176.117 0.042 0.000 1.020 454 I CA -0.740 60.587 61.300 0.045 0.000 1.088 454 I CB 1.914 39.908 38.000 -0.011 0.000 1.267 454 I HN 0.656 nan 8.210 nan 0.000 0.430 455 E N 7.044 127.290 120.200 0.077 0.000 2.152 455 E HA 0.215 4.568 4.350 0.005 0.000 0.285 455 E C -1.641 175.023 176.600 0.106 0.000 1.043 455 E CA -1.424 55.028 56.400 0.086 0.000 0.839 455 E CB 1.178 30.933 29.700 0.091 0.000 1.069 455 E HN 0.304 nan 8.360 nan 0.000 0.399 456 P HA -0.193 nan 4.420 nan 0.000 0.218 456 P C 0.840 178.313 177.300 0.289 0.000 1.146 456 P CA 1.099 64.290 63.100 0.152 0.000 0.813 456 P CB 0.219 31.959 31.700 0.066 0.000 0.778 457 L N -0.886 120.486 121.223 0.249 0.000 2.362 457 L HA -0.112 4.231 4.340 0.005 0.000 0.219 457 L C 1.228 178.206 176.870 0.179 0.000 1.134 457 L CA 1.091 56.085 54.840 0.257 0.000 0.807 457 L CB -0.683 41.489 42.059 0.189 0.000 0.927 457 L HN -0.046 nan 8.230 nan 0.000 0.447 458 D N -0.325 120.166 120.400 0.151 0.000 2.340 458 D HA 0.019 4.662 4.640 0.005 0.000 0.220 458 D C 2.182 178.557 176.300 0.126 0.000 1.039 458 D CA 0.287 54.351 54.000 0.106 0.000 0.866 458 D CB 0.303 41.154 40.800 0.085 0.000 0.913 458 D HN 0.289 nan 8.370 nan 0.000 0.523 459 L N 0.912 122.254 121.223 0.199 0.000 2.042 459 L HA -0.148 4.195 4.340 0.005 0.000 0.210 459 L C -0.465 176.522 176.870 0.195 0.000 1.076 459 L CA 1.533 56.508 54.840 0.225 0.000 0.749 459 L CB -1.322 40.941 42.059 0.340 0.000 0.893 459 L HN 0.055 nan 8.230 nan 0.000 0.432 460 P HA -0.143 nan 4.420 nan 0.000 0.213 460 P C -1.403 175.953 177.300 0.094 0.000 1.170 460 P CA 1.675 64.815 63.100 0.067 0.000 0.898 460 P CB -1.199 30.369 31.700 -0.219 0.000 0.787 461 P HA -0.114 nan 4.420 nan 0.000 0.218 461 P C 1.651 178.955 177.300 0.007 0.000 1.149 461 P CA 1.372 64.460 63.100 -0.021 0.000 0.817 461 P CB -0.469 31.193 31.700 -0.064 0.000 0.785 462 I N -0.487 120.097 120.570 0.023 0.000 2.163 462 I HA -0.234 3.939 4.170 0.005 0.000 0.243 462 I C 2.623 178.781 176.117 0.069 0.000 1.085 462 I CA 1.451 62.751 61.300 0.000 0.000 1.347 462 I CB -0.572 37.477 38.000 0.082 0.000 1.044 462 I HN -0.176 nan 8.210 nan 0.000 0.408 463 I N 0.135 120.805 120.570 0.167 0.000 2.226 463 I HA -0.333 3.840 4.170 0.005 0.000 0.245 463 I C 2.698 178.871 176.117 0.093 0.000 1.100 463 I CA 1.395 62.814 61.300 0.198 0.000 1.374 463 I CB -0.412 37.711 38.000 0.204 0.000 1.057 463 I HN 0.368 nan 8.210 nan 0.000 0.413 464 Q N 0.851 120.733 119.800 0.135 0.000 2.096 464 Q HA -0.226 4.117 4.340 0.005 0.000 0.204 464 Q C 2.373 178.377 176.000 0.007 0.000 0.982 464 Q CA 1.428 57.282 55.803 0.084 0.000 0.850 464 Q CB 0.076 28.916 28.738 0.171 0.000 0.901 464 Q HN 0.337 nan 8.270 nan 0.000 0.422 465 R N -0.163 120.326 120.500 -0.019 0.000 2.092 465 R HA -0.076 4.267 4.340 0.005 0.000 0.231 465 R C 2.116 178.356 176.300 -0.099 0.000 1.119 465 R CA 0.754 56.816 56.100 -0.064 0.000 0.970 465 R CB -0.327 29.908 30.300 -0.109 0.000 0.864 465 R HN 0.280 nan 8.270 nan 0.000 0.440 466 L N -0.737 120.399 121.223 -0.145 0.000 2.307 466 L HA -0.011 4.332 4.340 0.005 0.000 0.211 466 L C 1.758 178.290 176.870 -0.563 0.000 1.099 466 L CA 1.465 56.086 54.840 -0.366 0.000 0.816 466 L CB -0.294 41.494 42.059 -0.452 0.000 0.952 466 L HN 0.212 nan 8.230 nan 0.000 0.455 467 H N -1.956 117.050 119.070 -0.106 0.000 3.400 467 H HA 0.504 5.064 4.556 0.005 0.000 0.251 467 H C 0.852 176.104 175.328 -0.127 0.000 1.040 467 H CA 0.650 56.621 56.048 -0.127 0.000 1.175 467 H CB 0.963 30.620 29.762 -0.175 0.000 1.487 467 H HN 0.127 nan 8.280 nan 0.000 0.505 468 G N 1.303 110.092 108.800 -0.018 0.000 2.663 468 G HA2 -0.216 3.747 3.960 0.005 0.000 0.686 468 G HA3 -0.216 3.747 3.960 0.005 0.000 0.686 468 G C 0.300 175.149 174.900 -0.084 0.000 1.246 468 G CA -0.114 44.968 45.100 -0.030 0.000 0.795 468 G HN 0.161 nan 8.290 nan 0.000 0.627 469 L N 1.679 122.907 121.223 0.009 0.000 2.191 469 L HA -0.000 4.343 4.340 0.005 0.000 0.212 469 L C 3.119 180.010 176.870 0.035 0.000 1.103 469 L CA 3.213 58.123 54.840 0.117 0.000 0.769 469 L CB -0.634 41.544 42.059 0.198 0.000 0.908 469 L HN 1.380 nan 8.230 nan 0.000 0.438 470 S N -0.965 114.718 115.700 -0.028 0.000 2.419 470 S HA -0.194 4.279 4.470 0.005 0.000 0.235 470 S C 2.115 176.624 174.600 -0.153 0.000 1.019 470 S CA 0.836 59.006 58.200 -0.050 0.000 0.982 470 S CB -0.894 62.272 63.200 -0.056 0.000 0.789 470 S HN 0.468 nan 8.310 nan 0.000 0.490 471 A N 0.701 123.324 122.820 -0.328 0.000 2.076 471 A HA 0.121 4.444 4.320 0.005 0.000 0.220 471 A C 1.481 178.816 177.584 -0.416 0.000 1.160 471 A CA 1.078 52.836 52.037 -0.465 0.000 0.653 471 A CB -0.870 17.758 19.000 -0.620 0.000 0.801 471 A HN 0.623 nan 8.150 nan 0.000 0.455 472 F N -0.853 119.118 119.950 0.035 0.000 2.765 472 F HA 0.220 4.750 4.527 0.005 0.000 0.302 472 F C 1.541 177.390 175.800 0.081 0.000 1.111 472 F CA 0.487 58.533 58.000 0.077 0.000 1.359 472 F CB 0.172 39.252 39.000 0.134 0.000 1.097 472 F HN 0.063 nan 8.300 nan 0.000 0.577 473 S N -0.446 115.351 115.700 0.162 0.000 2.847 473 S HA 0.307 4.780 4.470 0.005 0.000 0.254 473 S C 0.377 175.052 174.600 0.125 0.000 1.039 473 S CA -0.328 57.964 58.200 0.152 0.000 1.113 473 S CB 0.305 63.585 63.200 0.134 0.000 1.092 473 S HN 0.006 nan 8.310 nan 0.000 0.620 474 L N 3.346 124.565 121.223 -0.007 0.000 2.485 474 L HA 0.302 4.645 4.340 0.005 0.000 0.275 474 L C 0.559 177.378 176.870 -0.085 0.000 1.207 474 L CA 0.406 55.132 54.840 -0.190 0.000 0.855 474 L CB 0.091 41.879 42.059 -0.451 0.000 1.114 474 L HN 0.545 nan 8.230 nan 0.000 0.485 475 H N -1.757 117.133 119.070 -0.299 0.000 2.905 475 H HA 0.361 4.920 4.556 0.005 0.000 0.280 475 H C -0.201 175.018 175.328 -0.183 0.000 1.445 475 H CA -0.722 55.232 56.048 -0.157 0.000 1.165 475 H CB 0.953 30.721 29.762 0.008 0.000 1.857 475 H HN 0.374 nan 8.280 nan 0.000 0.567 476 S N -0.726 114.990 115.700 0.027 0.000 3.628 476 S HA -0.242 4.231 4.470 0.005 0.000 0.373 476 S C -0.595 174.023 174.600 0.031 0.000 0.968 476 S CA 0.577 58.792 58.200 0.025 0.000 1.215 476 S CB -2.510 60.617 63.200 -0.120 0.000 0.912 476 S HN 0.505 nan 8.310 nan 0.000 0.495 477 Y N 1.878 122.217 120.300 0.064 0.000 2.385 477 Y HA 0.278 4.831 4.550 0.005 0.000 0.346 477 Y C 1.410 177.364 175.900 0.089 0.000 1.270 477 Y CA 0.423 58.568 58.100 0.075 0.000 1.472 477 Y CB 0.388 38.884 38.460 0.059 0.000 1.354 477 Y HN 0.494 nan 8.280 nan 0.000 0.611 478 S N 1.600 117.462 115.700 0.270 0.000 2.576 478 S HA 0.140 4.613 4.470 0.005 0.000 0.276 478 S C -2.004 172.680 174.600 0.140 0.000 1.339 478 S CA -1.171 57.127 58.200 0.162 0.000 1.039 478 S CB 1.244 64.516 63.200 0.120 0.000 0.902 478 S HN 0.429 nan 8.310 nan 0.000 0.516 479 P HA -0.016 nan 4.420 nan 0.000 0.216 479 P C 1.699 179.040 177.300 0.068 0.000 1.150 479 P CA 1.680 64.828 63.100 0.079 0.000 0.843 479 P CB -0.458 31.279 31.700 0.062 0.000 0.787 480 G N -0.151 108.687 108.800 0.063 0.000 2.422 480 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 480 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 480 G C 1.669 176.600 174.900 0.053 0.000 1.146 480 G CA 0.834 45.962 45.100 0.048 0.000 0.769 480 G HN 0.272 nan 8.290 nan 0.000 0.547 481 E N 0.715 120.964 120.200 0.083 0.000 2.047 481 E HA -0.035 4.318 4.350 0.005 0.000 0.191 481 E C 2.424 179.069 176.600 0.075 0.000 0.987 481 E CA 0.738 57.199 56.400 0.102 0.000 0.799 481 E CB -0.401 29.411 29.700 0.188 0.000 0.752 481 E HN 0.477 nan 8.360 nan 0.000 0.449 482 I N 0.740 121.356 120.570 0.078 0.000 2.163 482 I HA -0.313 3.860 4.170 0.005 0.000 0.243 482 I C 2.082 178.219 176.117 0.034 0.000 1.085 482 I CA 1.621 62.949 61.300 0.047 0.000 1.347 482 I CB -0.468 37.572 38.000 0.066 0.000 1.044 482 I HN 0.206 nan 8.210 nan 0.000 0.408 483 N N 0.259 118.981 118.700 0.037 0.000 2.120 483 N HA -0.230 4.513 4.740 0.005 0.000 0.188 483 N C 2.000 177.516 175.510 0.009 0.000 1.024 483 N CA 0.917 53.983 53.050 0.025 0.000 0.852 483 N CB -0.153 38.350 38.487 0.027 0.000 1.003 483 N HN 0.271 nan 8.380 nan 0.000 0.424 484 R N 1.107 121.609 120.500 0.004 0.000 2.073 484 R HA -0.082 4.261 4.340 0.005 0.000 0.234 484 R C 1.923 178.193 176.300 -0.050 0.000 1.134 484 R CA 1.042 57.129 56.100 -0.023 0.000 0.952 484 R CB -0.231 30.052 30.300 -0.028 0.000 0.850 484 R HN 0.011 nan 8.270 nan 0.000 0.433 485 V N 1.058 120.949 119.914 -0.039 0.000 2.295 485 V HA -0.224 3.899 4.120 0.005 0.000 0.246 485 V C 2.484 178.558 176.094 -0.033 0.000 1.049 485 V CA 1.983 64.249 62.300 -0.057 0.000 1.024 485 V CB -0.804 31.014 31.823 -0.009 0.000 0.648 485 V HN 0.576 nan 8.190 nan 0.000 0.447 486 A N -0.076 122.741 122.820 -0.004 0.000 1.933 486 A HA -0.105 4.218 4.320 0.005 0.000 0.218 486 A C 2.418 180.007 177.584 0.007 0.000 1.175 486 A CA 2.071 54.116 52.037 0.013 0.000 0.628 486 A CB -0.764 18.252 19.000 0.026 0.000 0.814 486 A HN 0.575 nan 8.150 nan 0.000 0.444 487 A N -0.989 121.830 122.820 -0.002 0.000 1.902 487 A HA -0.221 4.102 4.320 0.005 0.000 0.217 487 A C 2.420 179.998 177.584 -0.011 0.000 1.181 487 A CA 1.721 53.757 52.037 -0.002 0.000 0.623 487 A CB -1.461 17.535 19.000 -0.006 0.000 0.818 487 A HN 0.878 nan 8.150 nan 0.000 0.443 488 C N -0.180 119.097 119.300 -0.038 0.000 2.413 488 C HA -0.069 4.394 4.460 0.005 0.000 0.276 488 C C 2.633 177.601 174.990 -0.037 0.000 1.248 488 C CA 1.219 60.204 59.018 -0.056 0.000 1.742 488 C CB -1.592 26.076 27.740 -0.120 0.000 2.017 488 C HN 0.576 nan 8.230 nan 0.000 0.481 489 L N 0.376 121.584 121.223 -0.025 0.000 2.046 489 L HA -0.124 4.219 4.340 0.005 0.000 0.208 489 L C 3.059 179.921 176.870 -0.014 0.000 1.077 489 L CA 1.800 56.637 54.840 -0.005 0.000 0.747 489 L CB -0.906 41.177 42.059 0.041 0.000 0.896 489 L HN 0.358 nan 8.230 nan 0.000 0.432 490 R N 0.446 120.951 120.500 0.007 0.000 2.091 490 R HA -0.207 4.136 4.340 0.005 0.000 0.238 490 R C 2.361 178.695 176.300 0.057 0.000 1.136 490 R CA 1.586 57.702 56.100 0.026 0.000 0.959 490 R CB -0.339 29.984 30.300 0.039 0.000 0.856 490 R HN 0.317 nan 8.270 nan 0.000 0.437 491 K N 1.111 121.542 120.400 0.053 0.000 2.063 491 K HA -0.134 4.189 4.320 0.005 0.000 0.208 491 K C 1.764 178.459 176.600 0.159 0.000 1.048 491 K CA 1.350 57.697 56.287 0.099 0.000 0.928 491 K CB 0.003 32.535 32.500 0.053 0.000 0.713 491 K HN 0.156 nan 8.250 nan 0.000 0.442 492 L N -0.297 120.936 121.223 0.016 0.000 2.567 492 L HA 0.181 4.524 4.340 0.005 0.000 0.225 492 L C 0.755 177.400 176.870 -0.374 0.000 1.119 492 L CA 0.318 55.135 54.840 -0.039 0.000 0.871 492 L CB 0.327 42.369 42.059 -0.029 0.000 1.036 492 L HN 0.577 nan 8.230 nan 0.000 0.459 493 G N 1.240 109.633 108.800 -0.677 0.000 2.272 493 G HA2 -0.225 3.738 3.960 0.005 0.000 0.280 493 G HA3 -0.225 3.738 3.960 0.005 0.000 0.280 493 G C -0.099 174.631 174.900 -0.283 0.000 1.067 493 G CA 0.034 44.628 45.100 -0.845 0.000 0.902 493 G HN 0.099 nan 8.290 nan 0.000 0.500 494 V N 0.828 120.674 119.914 -0.114 0.000 2.439 494 V HA 0.426 4.550 4.120 0.005 0.000 0.282 494 V C -1.210 174.963 176.094 0.131 0.000 1.039 494 V CA -1.669 60.672 62.300 0.069 0.000 0.913 494 V CB 1.595 33.483 31.823 0.108 0.000 0.983 494 V HN 0.198 nan 8.190 nan 0.000 0.460 495 P HA 0.114 nan 4.420 nan 0.000 0.267 495 P C -2.471 174.944 177.300 0.191 0.000 1.201 495 P CA -0.680 62.431 63.100 0.019 0.000 0.775 495 P CB -0.193 31.293 31.700 -0.357 0.000 0.854 496 P HA 0.069 nan 4.420 nan 0.000 0.272 496 P C 0.891 178.363 177.300 0.287 0.000 1.240 496 P CA -0.028 63.172 63.100 0.166 0.000 0.791 496 P CB 0.704 32.458 31.700 0.090 0.000 0.978 497 L N 0.621 122.007 121.223 0.273 0.000 2.079 497 L HA -0.177 4.166 4.340 0.005 0.000 0.210 497 L C 2.770 179.820 176.870 0.299 0.000 1.081 497 L CA 1.725 56.751 54.840 0.311 0.000 0.752 497 L CB -0.647 41.506 42.059 0.157 0.000 0.896 497 L HN 0.392 nan 8.230 nan 0.000 0.433 498 R N -0.311 120.309 120.500 0.200 0.000 2.148 498 R HA -0.086 4.257 4.340 0.005 0.000 0.227 498 R C 2.413 178.819 176.300 0.177 0.000 1.103 498 R CA 1.060 57.265 56.100 0.175 0.000 0.983 498 R CB -0.324 30.046 30.300 0.117 0.000 0.874 498 R HN 0.362 nan 8.270 nan 0.000 0.451 499 A N 0.321 123.209 122.820 0.113 0.000 1.898 499 A HA -0.148 4.176 4.320 0.005 0.000 0.216 499 A C 1.651 179.223 177.584 -0.020 0.000 1.181 499 A CA 0.831 52.865 52.037 -0.005 0.000 0.620 499 A CB -0.761 18.129 19.000 -0.183 0.000 0.819 499 A HN 0.404 nan 8.150 nan 0.000 0.442 500 W N -0.147 121.253 121.300 0.168 0.000 2.338 500 W HA -0.144 4.519 4.660 0.005 0.000 0.304 500 W C 2.552 179.273 176.519 0.336 0.000 1.212 500 W CA 1.602 59.083 57.345 0.227 0.000 1.264 500 W CB -0.174 29.414 29.460 0.213 0.000 1.142 500 W HN 0.309 nan 8.180 nan 0.000 0.512 501 R N -0.305 120.533 120.500 0.562 0.000 2.083 501 R HA -0.214 4.129 4.340 0.005 0.000 0.237 501 R C 1.970 178.405 176.300 0.225 0.000 1.137 501 R CA 2.189 58.580 56.100 0.485 0.000 0.951 501 R CB -0.876 29.666 30.300 0.403 0.000 0.851 501 R HN 0.303 nan 8.270 nan 0.000 0.434 502 H N -0.747 118.391 119.070 0.113 0.000 2.319 502 H HA -0.170 4.389 4.556 0.005 0.000 0.299 502 H C 2.255 177.579 175.328 -0.007 0.000 1.092 502 H CA 1.858 57.919 56.048 0.023 0.000 1.302 502 H CB 0.126 29.884 29.762 -0.006 0.000 1.373 502 H HN 0.040 nan 8.280 nan 0.000 0.497 503 R N 0.951 121.545 120.500 0.158 0.000 2.081 503 R HA -0.058 4.285 4.340 0.005 0.000 0.235 503 R C 2.277 178.599 176.300 0.036 0.000 1.131 503 R CA 1.481 57.618 56.100 0.063 0.000 0.960 503 R CB -0.874 29.447 30.300 0.035 0.000 0.856 503 R HN 0.347 nan 8.270 nan 0.000 0.436 504 A N 0.615 123.488 122.820 0.088 0.000 1.978 504 A HA -0.189 4.134 4.320 0.005 0.000 0.220 504 A C 2.175 179.578 177.584 -0.302 0.000 1.170 504 A CA 1.756 53.709 52.037 -0.140 0.000 0.636 504 A CB -0.489 18.491 19.000 -0.034 0.000 0.810 504 A HN 0.422 nan 8.150 nan 0.000 0.448 505 R N -0.858 119.543 120.500 -0.166 0.000 2.096 505 R HA -0.088 4.255 4.340 0.005 0.000 0.235 505 R C 2.624 178.838 176.300 -0.143 0.000 1.127 505 R CA 1.432 57.435 56.100 -0.161 0.000 0.968 505 R CB -0.365 29.886 30.300 -0.083 0.000 0.861 505 R HN 0.555 nan 8.270 nan 0.000 0.440 506 S N 0.143 115.780 115.700 -0.105 0.000 2.371 506 S HA -0.073 4.400 4.470 0.005 0.000 0.224 506 S C 2.021 176.538 174.600 -0.138 0.000 1.029 506 S CA 0.982 59.125 58.200 -0.095 0.000 0.978 506 S CB -0.061 63.101 63.200 -0.062 0.000 0.833 506 S HN 0.100 nan 8.310 nan 0.000 0.466 507 V N 2.590 122.383 119.914 -0.202 0.000 2.287 507 V HA -0.158 3.965 4.120 0.005 0.000 0.248 507 V C 2.707 178.604 176.094 -0.329 0.000 1.053 507 V CA 2.266 64.411 62.300 -0.258 0.000 1.027 507 V CB -0.842 30.761 31.823 -0.366 0.000 0.646 507 V HN 0.502 nan 8.190 nan 0.000 0.447 508 R N 0.257 120.479 120.500 -0.463 0.000 2.096 508 R HA -0.228 4.115 4.340 0.005 0.000 0.240 508 R C 2.287 178.494 176.300 -0.156 0.000 1.139 508 R CA 1.966 57.874 56.100 -0.320 0.000 0.952 508 R CB -0.500 29.634 30.300 -0.277 0.000 0.854 508 R HN 0.492 nan 8.270 nan 0.000 0.436 509 A N 1.025 123.764 122.820 -0.135 0.000 1.902 509 A HA -0.172 4.151 4.320 0.005 0.000 0.217 509 A C 2.004 179.553 177.584 -0.059 0.000 1.181 509 A CA 1.692 53.679 52.037 -0.082 0.000 0.623 509 A CB -0.316 18.641 19.000 -0.071 0.000 0.818 509 A HN 0.380 nan 8.150 nan 0.000 0.443 510 K N -0.399 119.963 120.400 -0.062 0.000 2.097 510 K HA 0.013 4.336 4.320 0.005 0.000 0.205 510 K C 1.833 178.427 176.600 -0.010 0.000 1.050 510 K CA 1.229 57.498 56.287 -0.030 0.000 0.938 510 K CB -0.343 32.142 32.500 -0.025 0.000 0.718 510 K HN 0.453 nan 8.250 nan 0.000 0.442 511 L N 0.817 122.027 121.223 -0.020 0.000 2.027 511 L HA -0.174 4.169 4.340 0.005 0.000 0.206 511 L C 2.295 179.171 176.870 0.011 0.000 1.074 511 L CA 1.047 55.895 54.840 0.014 0.000 0.745 511 L CB -0.445 41.615 42.059 0.002 0.000 0.898 511 L HN 0.155 nan 8.230 nan 0.000 0.433 512 L N -0.287 120.929 121.223 -0.011 0.000 2.079 512 L HA -0.225 4.118 4.340 0.005 0.000 0.210 512 L C 2.883 179.752 176.870 -0.002 0.000 1.081 512 L CA 1.606 56.441 54.840 -0.008 0.000 0.752 512 L CB -0.672 41.372 42.059 -0.025 0.000 0.896 512 L HN 0.417 nan 8.230 nan 0.000 0.433 513 S N -0.180 115.517 115.700 -0.005 0.000 2.419 513 S HA -0.179 4.294 4.470 0.005 0.000 0.233 513 S C 2.010 176.616 174.600 0.011 0.000 1.016 513 S CA 0.762 58.962 58.200 -0.000 0.000 0.974 513 S CB -0.320 62.877 63.200 -0.005 0.000 0.786 513 S HN 0.405 nan 8.310 nan 0.000 0.492 514 R N 1.160 121.672 120.500 0.020 0.000 2.275 514 R HA 0.291 4.634 4.340 0.005 0.000 0.199 514 R C 1.509 177.829 176.300 0.033 0.000 0.989 514 R CA 0.375 56.494 56.100 0.032 0.000 1.016 514 R CB -0.567 29.762 30.300 0.048 0.000 0.918 514 R HN 0.594 nan 8.270 nan 0.000 0.473 515 G N -0.126 108.690 108.800 0.028 0.000 2.698 515 G HA2 -0.154 3.809 3.960 0.005 0.000 0.233 515 G HA3 -0.154 3.809 3.960 0.005 0.000 0.233 515 G C 0.481 175.402 174.900 0.035 0.000 1.352 515 G CA -0.396 44.720 45.100 0.027 0.000 0.879 515 G HN 0.575 nan 8.290 nan 0.000 0.567 516 G N -0.748 108.070 108.800 0.031 0.000 2.627 516 G HA2 -0.308 3.655 3.960 0.005 0.000 0.312 516 G HA3 -0.308 3.655 3.960 0.005 0.000 0.312 516 G C 1.256 176.180 174.900 0.039 0.000 1.299 516 G CA 1.669 46.789 45.100 0.034 0.000 0.989 516 G HN 1.477 nan 8.290 nan 0.000 0.547 517 R N 0.438 120.967 120.500 0.048 0.000 2.115 517 R HA 0.107 4.450 4.340 0.005 0.000 0.230 517 R C 3.210 179.556 176.300 0.077 0.000 1.111 517 R CA 1.700 57.833 56.100 0.055 0.000 0.976 517 R CB -0.552 29.788 30.300 0.068 0.000 0.870 517 R HN 0.631 nan 8.270 nan 0.000 0.445 518 A N 1.473 124.348 122.820 0.092 0.000 1.883 518 A HA -0.162 4.161 4.320 0.005 0.000 0.217 518 A C 2.396 180.017 177.584 0.062 0.000 1.186 518 A CA 1.808 53.908 52.037 0.106 0.000 0.624 518 A CB -0.678 18.389 19.000 0.111 0.000 0.822 518 A HN 0.392 nan 8.150 nan 0.000 0.444 519 A N -0.241 122.608 122.820 0.047 0.000 1.933 519 A HA -0.080 4.243 4.320 0.005 0.000 0.218 519 A C 2.099 179.709 177.584 0.043 0.000 1.175 519 A CA 1.529 53.586 52.037 0.033 0.000 0.628 519 A CB -0.613 18.403 19.000 0.026 0.000 0.814 519 A HN 0.523 nan 8.150 nan 0.000 0.444 520 I N -0.792 119.809 120.570 0.052 0.000 2.315 520 I HA -0.302 3.871 4.170 0.005 0.000 0.248 520 I C 2.468 178.623 176.117 0.062 0.000 1.117 520 I CA 0.925 62.272 61.300 0.080 0.000 1.404 520 I CB -0.486 37.517 38.000 0.006 0.000 1.071 520 I HN 0.375 nan 8.210 nan 0.000 0.419 521 C N 0.917 120.222 119.300 0.008 0.000 2.413 521 C HA -0.131 4.332 4.460 0.005 0.000 0.276 521 C C 3.032 178.001 174.990 -0.033 0.000 1.236 521 C CA 1.174 60.145 59.018 -0.079 0.000 1.735 521 C CB -1.757 25.880 27.740 -0.172 0.000 2.031 521 C HN 0.672 nan 8.230 nan 0.000 0.474 522 G N 0.258 109.075 108.800 0.029 0.000 2.446 522 G HA2 -0.312 3.651 3.960 0.005 0.000 0.217 522 G HA3 -0.312 3.651 3.960 0.005 0.000 0.217 522 G C 1.611 176.547 174.900 0.059 0.000 1.168 522 G CA 1.352 46.509 45.100 0.096 0.000 0.771 522 G HN 0.668 nan 8.290 nan 0.000 0.551 523 K N -0.906 119.494 120.400 -0.001 0.000 2.001 523 K HA -0.069 4.254 4.320 0.005 0.000 0.208 523 K C 2.255 178.719 176.600 -0.225 0.000 1.048 523 K CA 1.216 57.438 56.287 -0.107 0.000 0.932 523 K CB -0.301 32.135 32.500 -0.108 0.000 0.715 523 K HN 0.389 nan 8.250 nan 0.000 0.437 524 Y N 0.676 120.817 120.300 -0.266 0.000 2.269 524 Y HA 0.043 4.596 4.550 0.005 0.000 0.294 524 Y C 1.955 177.633 175.900 -0.370 0.000 1.120 524 Y CA 0.751 58.549 58.100 -0.502 0.000 1.159 524 Y CB 0.075 37.961 38.460 -0.956 0.000 1.024 524 Y HN -0.037 nan 8.280 nan 0.000 0.532 525 L N -1.924 119.193 121.223 -0.177 0.000 2.313 525 L HA -0.078 4.265 4.340 0.005 0.000 0.214 525 L C 0.506 177.102 176.870 -0.456 0.000 1.119 525 L CA 1.089 55.750 54.840 -0.298 0.000 0.809 525 L CB -0.215 41.464 42.059 -0.633 0.000 0.933 525 L HN 0.163 nan 8.230 nan 0.000 0.449 526 F N -1.773 118.142 119.950 -0.057 0.000 2.735 526 F HA 0.200 4.730 4.527 0.005 0.000 0.308 526 F C 1.544 177.028 175.800 -0.526 0.000 1.112 526 F CA -0.432 57.307 58.000 -0.435 0.000 1.235 526 F CB -0.424 38.349 39.000 -0.378 0.000 1.027 526 F HN -0.106 nan 8.300 nan 0.000 0.528 527 N N 1.106 119.719 118.700 -0.144 0.000 2.289 527 N HA -0.187 4.556 4.740 0.005 0.000 0.184 527 N C 1.995 177.472 175.510 -0.056 0.000 1.016 527 N CA 1.612 54.599 53.050 -0.106 0.000 0.872 527 N CB -0.185 38.261 38.487 -0.068 0.000 0.973 527 N HN 0.539 nan 8.380 nan 0.000 0.433 528 W N -0.387 120.957 121.300 0.072 0.000 2.392 528 W HA 0.097 4.760 4.660 0.005 0.000 0.279 528 W C 1.166 177.740 176.519 0.091 0.000 1.225 528 W CA 0.725 58.120 57.345 0.082 0.000 1.233 528 W CB -0.831 28.691 29.460 0.103 0.000 1.122 528 W HN 0.048 nan 8.180 nan 0.000 0.561 529 A N 1.339 123.758 122.820 -0.669 0.000 2.251 529 A HA 0.292 4.615 4.320 0.005 0.000 0.209 529 A C 0.777 178.214 177.584 -0.246 0.000 1.187 529 A CA 0.916 52.579 52.037 -0.624 0.000 0.823 529 A CB -0.758 17.583 19.000 -1.098 0.000 0.846 529 A HN 0.163 nan 8.150 nan 0.000 0.486 530 V N -4.923 114.890 119.914 -0.168 0.000 2.864 530 V HA 0.606 4.729 4.120 0.005 0.000 0.314 530 V C 0.977 177.036 176.094 -0.058 0.000 1.073 530 V CA -0.974 61.261 62.300 -0.107 0.000 0.956 530 V CB 1.718 33.472 31.823 -0.116 0.000 1.023 530 V HN 0.142 nan 8.190 nan 0.000 0.435 531 R N 1.266 121.736 120.500 -0.050 0.000 2.080 531 R HA 0.094 4.437 4.340 0.005 0.000 0.222 531 R C 0.845 177.119 176.300 -0.042 0.000 1.107 531 R CA 1.407 57.485 56.100 -0.037 0.000 0.980 531 R CB -0.264 30.016 30.300 -0.034 0.000 0.879 531 R HN 0.884 nan 8.270 nan 0.000 0.439 532 T N 3.070 117.595 114.554 -0.048 0.000 3.176 532 T HA 0.213 4.566 4.350 0.005 0.000 0.301 532 T C -0.069 174.596 174.700 -0.058 0.000 1.115 532 T CA -0.042 62.029 62.100 -0.048 0.000 1.027 532 T CB 0.521 69.362 68.868 -0.045 0.000 1.063 532 T HN 0.007 nan 8.240 nan 0.000 0.669 533 K N 2.178 122.544 120.400 -0.056 0.000 2.185 533 K HA 0.389 4.712 4.320 0.005 0.000 0.271 533 K C -0.232 176.322 176.600 -0.077 0.000 1.013 533 K CA -0.945 55.302 56.287 -0.067 0.000 0.943 533 K CB 0.678 33.146 32.500 -0.054 0.000 0.998 533 K HN 0.182 nan 8.250 nan 0.000 0.468 534 L N 2.339 123.499 121.223 -0.106 0.000 2.418 534 L HA 0.188 4.531 4.340 0.005 0.000 0.265 534 L C 0.312 177.101 176.870 -0.136 0.000 1.143 534 L CA 0.051 54.816 54.840 -0.124 0.000 0.809 534 L CB 0.471 42.430 42.059 -0.167 0.000 1.124 534 L HN 0.411 nan 8.230 nan 0.000 0.456 535 K N 3.169 123.500 120.400 -0.115 0.000 2.312 535 K HA 0.331 4.654 4.320 0.005 0.000 0.287 535 K C -0.917 175.595 176.600 -0.147 0.000 1.062 535 K CA -0.101 56.130 56.287 -0.093 0.000 0.934 535 K CB 0.371 32.841 32.500 -0.049 0.000 1.027 535 K HN 0.400 nan 8.250 nan 0.000 0.478 536 L N 4.507 125.647 121.223 -0.139 0.000 2.270 536 L HA 0.177 4.520 4.340 0.005 0.000 0.286 536 L C 0.551 177.463 176.870 0.070 0.000 1.059 536 L CA -0.557 54.168 54.840 -0.193 0.000 0.839 536 L CB 0.505 42.452 42.059 -0.186 0.000 1.221 536 L HN 0.714 nan 8.230 nan 0.000 0.431 537 T N 0.445 115.085 114.554 0.142 0.000 2.943 537 T HA 0.524 4.877 4.350 0.005 0.000 0.284 537 T C -2.581 172.263 174.700 0.240 0.000 1.015 537 T CA -2.434 59.764 62.100 0.164 0.000 1.042 537 T CB 1.416 70.347 68.868 0.106 0.000 1.055 537 T HN 0.139 nan 8.240 nan 0.000 0.500 538 P HA 0.116 nan 4.420 nan 0.000 0.260 538 P C -0.396 176.933 177.300 0.049 0.000 1.172 538 P CA 0.123 63.286 63.100 0.106 0.000 0.760 538 P CB -0.009 31.731 31.700 0.066 0.000 0.773 539 I N 2.408 122.950 120.570 -0.047 0.000 2.471 539 I HA 0.038 4.211 4.170 0.005 0.000 0.286 539 I C 1.671 177.743 176.117 -0.076 0.000 1.079 539 I CA -0.052 61.155 61.300 -0.156 0.000 1.398 539 I CB 0.937 38.724 38.000 -0.356 0.000 1.403 539 I HN 0.415 nan 8.210 nan 0.000 0.530 540 A N 5.951 128.739 122.820 -0.053 0.000 1.883 540 A HA -0.206 4.117 4.320 0.005 0.000 0.217 540 A C 2.373 179.932 177.584 -0.042 0.000 1.186 540 A CA 1.967 53.985 52.037 -0.032 0.000 0.624 540 A CB -0.677 18.312 19.000 -0.019 0.000 0.822 540 A HN 0.867 nan 8.150 nan 0.000 0.444 541 A N -0.394 122.392 122.820 -0.057 0.000 2.125 541 A HA 0.203 4.526 4.320 0.005 0.000 0.219 541 A C 2.370 179.916 177.584 -0.063 0.000 1.156 541 A CA 1.784 53.788 52.037 -0.054 0.000 0.671 541 A CB -0.851 18.117 19.000 -0.054 0.000 0.794 541 A HN 1.061 nan 8.150 nan 0.000 0.459 542 A N -0.173 122.606 122.820 -0.068 0.000 1.892 542 A HA 0.025 4.348 4.320 0.005 0.000 0.218 542 A C 2.423 179.966 177.584 -0.068 0.000 1.188 542 A CA 2.039 54.036 52.037 -0.066 0.000 0.631 542 A CB -1.427 17.546 19.000 -0.046 0.000 0.822 542 A HN 0.760 nan 8.150 nan 0.000 0.447 543 G N -1.153 107.616 108.800 -0.051 0.000 2.422 543 G HA2 -0.185 3.778 3.960 0.005 0.000 0.218 543 G HA3 -0.185 3.778 3.960 0.005 0.000 0.218 543 G C 1.540 176.407 174.900 -0.056 0.000 1.146 543 G CA 0.962 46.034 45.100 -0.048 0.000 0.769 543 G HN 0.670 nan 8.290 nan 0.000 0.547 544 Q N -0.404 119.363 119.800 -0.054 0.000 2.435 544 Q HA 0.239 4.582 4.340 0.005 0.000 0.207 544 Q C 0.635 176.592 176.000 -0.071 0.000 0.956 544 Q CA -0.278 55.493 55.803 -0.052 0.000 0.917 544 Q CB 0.050 28.764 28.738 -0.039 0.000 0.997 544 Q HN 0.352 nan 8.270 nan 0.000 0.497 545 L N 2.405 123.569 121.223 -0.098 0.000 2.584 545 L HA -0.029 4.314 4.340 0.005 0.000 0.272 545 L C 0.111 176.878 176.870 -0.171 0.000 1.195 545 L CA -0.216 54.539 54.840 -0.142 0.000 0.920 545 L CB 0.148 42.087 42.059 -0.201 0.000 1.173 545 L HN 0.048 nan 8.230 nan 0.000 0.489 546 D N 4.953 125.262 120.400 -0.151 0.000 2.402 546 D HA 0.160 4.803 4.640 0.005 0.000 0.235 546 D C 0.470 176.608 176.300 -0.270 0.000 1.226 546 D CA 0.025 53.935 54.000 -0.150 0.000 0.918 546 D CB 0.594 41.348 40.800 -0.076 0.000 1.043 546 D HN 0.359 nan 8.370 nan 0.000 0.506 547 L N 2.516 123.505 121.223 -0.391 0.000 2.741 547 L HA 0.129 4.472 4.340 0.005 0.000 0.237 547 L C 0.764 177.439 176.870 -0.325 0.000 1.178 547 L CA -0.373 54.018 54.840 -0.748 0.000 0.973 547 L CB -0.292 41.248 42.059 -0.865 0.000 1.255 547 L HN 0.275 nan 8.230 nan 0.000 0.498 548 S N -0.161 115.465 115.700 -0.123 0.000 2.537 548 S HA 0.363 4.836 4.470 0.005 0.000 0.286 548 S C 1.331 175.977 174.600 0.076 0.000 1.299 548 S CA 0.304 58.496 58.200 -0.013 0.000 1.067 548 S CB 1.246 64.434 63.200 -0.019 0.000 0.864 548 S HN 0.574 nan 8.310 nan 0.000 0.494 549 G N 2.461 111.320 108.800 0.099 0.000 2.217 549 G HA2 -0.249 3.714 3.960 0.005 0.000 0.246 549 G HA3 -0.249 3.714 3.960 0.005 0.000 0.246 549 G C 0.506 175.579 174.900 0.288 0.000 0.990 549 G CA 0.256 45.423 45.100 0.113 0.000 0.627 549 G HN 0.692 nan 8.290 nan 0.000 0.522 550 W N 0.178 121.374 121.300 -0.172 0.000 2.381 550 W HA 0.425 5.089 4.660 0.006 0.000 0.301 550 W C 1.227 177.289 176.519 -0.762 0.000 1.205 550 W CA 1.338 58.322 57.345 -0.603 0.000 1.285 550 W CB -0.356 28.405 29.460 -1.164 0.000 1.133 550 W HN 0.234 nan 8.180 nan 0.000 0.521 551 F N -0.713 119.425 119.950 0.314 0.000 2.597 551 F HA 0.305 4.835 4.527 0.005 0.000 0.336 551 F C 0.947 176.875 175.800 0.214 0.000 1.432 551 F CA -0.554 57.603 58.000 0.261 0.000 1.120 551 F CB -0.095 39.014 39.000 0.182 0.000 1.253 551 F HN -0.385 nan 8.300 nan 0.000 0.546 552 T N -0.261 114.499 114.554 0.342 0.000 3.087 552 T HA 0.630 4.983 4.350 0.005 0.000 0.237 552 T C 0.701 175.561 174.700 0.266 0.000 0.990 552 T CA 0.768 63.022 62.100 0.257 0.000 1.160 552 T CB 0.394 69.397 68.868 0.225 0.000 0.923 552 T HN 0.280 nan 8.240 nan 0.000 0.442 553 A N 0.100 123.043 122.820 0.205 0.000 2.602 553 A HA 0.733 5.057 4.320 0.005 0.000 0.290 553 A C -0.396 176.895 177.584 -0.488 0.000 1.114 553 A CA -0.401 51.618 52.037 -0.029 0.000 0.683 553 A CB 0.785 19.607 19.000 -0.298 0.000 1.281 553 A HN 0.342 nan 8.150 nan 0.000 0.416 554 G N -1.317 106.925 108.800 -0.930 0.000 2.400 554 G HA2 0.533 4.496 3.960 0.005 0.000 0.301 554 G HA3 0.533 4.496 3.960 0.005 0.000 0.301 554 G C -0.799 173.474 174.900 -1.044 0.000 1.154 554 G CA -0.054 44.135 45.100 -1.520 0.000 0.852 554 G HN 0.604 nan 8.290 nan 0.000 0.511 555 Y N 0.631 120.720 120.300 -0.351 0.000 2.779 555 Y HA 0.305 4.858 4.550 0.005 0.000 0.251 555 Y C 1.431 177.252 175.900 -0.133 0.000 1.145 555 Y CA -0.767 57.224 58.100 -0.182 0.000 1.201 555 Y CB 0.475 38.846 38.460 -0.148 0.000 1.281 555 Y HN 0.491 nan 8.280 nan 0.000 0.563 556 S N 0.597 116.270 115.700 -0.045 0.000 2.575 556 S HA 0.319 4.792 4.470 0.005 0.000 0.295 556 S C 1.432 176.053 174.600 0.034 0.000 1.267 556 S CA 1.534 59.737 58.200 0.004 0.000 1.074 556 S CB 0.063 63.268 63.200 0.009 0.000 0.829 556 S HN 1.001 nan 8.310 nan 0.000 0.497 557 G N 3.499 112.322 108.800 0.038 0.000 2.225 557 G HA2 -0.224 3.739 3.960 0.005 0.000 0.254 557 G HA3 -0.224 3.739 3.960 0.005 0.000 0.254 557 G C 0.808 175.743 174.900 0.060 0.000 0.988 557 G CA 0.362 45.494 45.100 0.054 0.000 0.625 557 G HN 1.322 nan 8.290 nan 0.000 0.527 558 G N -0.096 108.744 108.800 0.066 0.000 3.141 558 G HA2 0.411 4.374 3.960 0.005 0.000 0.218 558 G HA3 0.411 4.374 3.960 0.005 0.000 0.218 558 G C 0.432 175.359 174.900 0.046 0.000 1.170 558 G CA 1.173 46.327 45.100 0.091 0.000 0.769 558 G HN 1.218 nan 8.290 nan 0.000 0.546 559 D N -0.453 119.941 120.400 -0.010 0.000 2.699 559 D HA -0.163 4.480 4.640 0.005 0.000 0.239 559 D C -0.115 176.132 176.300 -0.088 0.000 1.136 559 D CA 0.351 54.319 54.000 -0.052 0.000 0.668 559 D CB -1.162 39.619 40.800 -0.031 0.000 1.060 559 D HN 0.106 nan 8.370 nan 0.000 0.429 560 I N 1.306 121.785 120.570 -0.151 0.000 2.404 560 I HA 0.368 4.541 4.170 0.005 0.000 0.293 560 I C -0.124 175.799 176.117 -0.324 0.000 0.992 560 I CA -0.797 60.324 61.300 -0.299 0.000 1.149 560 I CB 1.236 38.898 38.000 -0.563 0.000 1.315 560 I HN 0.105 nan 8.210 nan 0.000 0.446 561 Y N 5.112 125.147 120.300 -0.442 0.000 2.331 561 Y HA 0.378 4.932 4.550 0.006 0.000 0.334 561 Y C 0.625 176.286 175.900 -0.398 0.000 0.960 561 Y CA -0.275 57.571 58.100 -0.422 0.000 1.130 561 Y CB 1.309 39.601 38.460 -0.280 0.000 1.164 561 Y HN 0.629 nan 8.280 nan 0.000 0.458 562 H N 1.402 119.838 119.070 -1.057 0.000 2.582 562 H HA 0.190 4.749 4.556 0.005 0.000 0.269 562 H C 0.655 175.545 175.328 -0.731 0.000 0.962 562 H CA 0.089 55.620 56.048 -0.862 0.000 1.230 562 H CB 0.802 29.957 29.762 -1.012 0.000 1.445 562 H HN 0.510 nan 8.280 nan 0.000 0.528 563 S N 0.000 115.120 115.700 -0.967 0.000 2.498 563 S HA 0.000 4.473 4.470 0.005 0.000 0.327 563 S CA 0.000 57.878 58.200 -0.537 0.000 1.107 563 S CB 0.000 62.907 63.200 -0.489 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517