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 1asn_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.227 176.300 -0.122 0.000 1.140 5 M CA 0.000 55.107 55.300 -0.322 0.000 0.988 5 M CB 0.000 32.356 32.600 -0.407 0.000 1.302 6 F N 0.992 120.941 119.950 -0.002 0.000 2.678 6 F HA 0.327 4.853 4.527 -0.002 0.000 0.305 6 F C 1.714 177.512 175.800 -0.002 0.000 1.090 6 F CA -0.135 57.864 58.000 -0.002 0.000 1.272 6 F CB -0.447 38.552 39.000 -0.002 0.000 1.060 6 F HN 0.057 nan 8.300 nan 0.000 0.576 7 E N 0.561 120.834 120.200 0.121 0.000 2.058 7 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 7 E C 1.506 178.142 176.600 0.060 0.000 0.997 7 E CA 1.253 57.693 56.400 0.067 0.000 0.801 7 E CB -0.214 29.498 29.700 0.020 0.000 0.746 7 E HN 0.249 nan 8.360 nan 0.000 0.450 8 N N 0.446 119.180 118.700 0.056 0.000 2.276 8 N HA 0.092 4.831 4.740 -0.002 0.000 0.212 8 N C -0.586 174.954 175.510 0.049 0.000 1.127 8 N CA -0.100 52.976 53.050 0.042 0.000 0.834 8 N CB 0.364 38.867 38.487 0.028 0.000 1.014 8 N HN 0.102 nan 8.380 nan 0.000 0.491 9 I N 2.176 122.789 120.570 0.072 0.000 2.517 9 I HA -0.042 4.127 4.170 -0.002 0.000 0.285 9 I C 0.767 176.901 176.117 0.028 0.000 1.106 9 I CA 0.037 61.370 61.300 0.055 0.000 1.402 9 I CB 0.697 38.734 38.000 0.062 0.000 1.399 9 I HN 0.039 nan 8.210 nan 0.000 0.535 10 T N 3.841 118.404 114.554 0.015 0.000 2.869 10 T HA 0.513 4.862 4.350 -0.002 0.000 0.295 10 T C 0.363 175.061 174.700 -0.004 0.000 0.987 10 T CA -1.036 61.067 62.100 0.006 0.000 1.109 10 T CB 1.346 70.216 68.868 0.003 0.000 0.932 10 T HN 0.654 nan 8.240 nan 0.000 0.518 11 A N 2.670 125.486 122.820 -0.005 0.000 2.565 11 A HA 0.515 4.834 4.320 -0.002 0.000 0.237 11 A C 0.982 178.556 177.584 -0.016 0.000 1.053 11 A CA -0.187 51.843 52.037 -0.012 0.000 0.755 11 A CB -0.765 18.230 19.000 -0.009 0.000 0.980 11 A HN 1.473 nan 8.150 nan 0.000 0.506 12 A N 4.352 127.158 122.820 -0.023 0.000 2.371 12 A HA 0.608 4.927 4.320 -0.002 0.000 0.257 12 A C -1.357 176.212 177.584 -0.024 0.000 1.089 12 A CA -1.100 50.921 52.037 -0.027 0.000 0.794 12 A CB -0.457 18.522 19.000 -0.035 0.000 1.029 12 A HN 0.826 nan 8.150 nan 0.000 0.488 13 P HA 0.378 nan 4.420 nan 0.000 0.272 13 P C -0.302 176.983 177.300 -0.025 0.000 1.230 13 P CA -0.075 63.012 63.100 -0.022 0.000 0.788 13 P CB 0.670 32.355 31.700 -0.025 0.000 0.949 14 A N 1.262 124.071 122.820 -0.018 0.000 2.354 14 A HA 0.209 4.528 4.320 -0.002 0.000 0.269 14 A C 0.096 177.666 177.584 -0.023 0.000 1.109 14 A CA -0.297 51.730 52.037 -0.016 0.000 0.800 14 A CB -0.356 18.642 19.000 -0.005 0.000 1.045 14 A HN 0.601 nan 8.150 nan 0.000 0.489 15 D N 2.065 122.448 120.400 -0.028 0.000 2.302 15 D HA 0.358 4.997 4.640 -0.002 0.000 0.248 15 D C -1.049 175.236 176.300 -0.025 0.000 1.094 15 D CA -1.187 52.788 54.000 -0.041 0.000 0.897 15 D CB 1.144 41.912 40.800 -0.053 0.000 1.200 15 D HN 0.266 nan 8.370 nan 0.000 0.429 16 P HA -0.177 nan 4.420 nan 0.000 0.210 16 P C 1.599 178.901 177.300 0.002 0.000 1.189 16 P CA 1.192 64.284 63.100 -0.013 0.000 0.920 16 P CB 0.102 31.789 31.700 -0.023 0.000 0.782 17 I N -1.300 119.266 120.570 -0.007 0.000 2.248 17 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 17 I C 2.265 178.394 176.117 0.019 0.000 1.107 17 I CA 1.331 62.636 61.300 0.009 0.000 1.373 17 I CB -0.731 37.279 38.000 0.017 0.000 1.055 17 I HN -0.095 nan 8.210 nan 0.000 0.418 18 L N 0.408 121.637 121.223 0.010 0.000 2.162 18 L HA 0.054 4.393 4.340 -0.002 0.000 0.205 18 L C 2.596 179.483 176.870 0.027 0.000 1.086 18 L CA 1.630 56.478 54.840 0.015 0.000 0.778 18 L CB -1.457 40.603 42.059 0.001 0.000 0.928 18 L HN 0.157 nan 8.230 nan 0.000 0.446 19 G N -0.886 107.931 108.800 0.028 0.000 2.511 19 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.217 19 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.217 19 G C 1.498 176.444 174.900 0.077 0.000 1.133 19 G CA 0.134 45.259 45.100 0.042 0.000 0.792 19 G HN 0.247 nan 8.290 nan 0.000 0.539 20 L N 0.847 122.125 121.223 0.093 0.000 2.209 20 L HA 0.257 4.596 4.340 -0.002 0.000 0.207 20 L C 2.848 179.830 176.870 0.186 0.000 1.094 20 L CA 1.777 56.716 54.840 0.164 0.000 0.790 20 L CB -0.984 41.162 42.059 0.145 0.000 0.932 20 L HN 0.262 nan 8.230 nan 0.000 0.447 21 A N 0.629 123.517 122.820 0.113 0.000 1.873 21 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 21 A C 1.812 179.485 177.584 0.147 0.000 1.193 21 A CA 2.336 54.440 52.037 0.113 0.000 0.629 21 A CB -0.945 18.093 19.000 0.065 0.000 0.826 21 A HN 0.533 nan 8.150 nan 0.000 0.447 22 D N -0.373 120.085 120.400 0.097 0.000 2.088 22 D HA -0.172 4.467 4.640 -0.002 0.000 0.191 22 D C 1.842 178.181 176.300 0.066 0.000 0.992 22 D CA 1.391 55.429 54.000 0.064 0.000 0.831 22 D CB -0.346 40.482 40.800 0.047 0.000 0.973 22 D HN 0.340 nan 8.370 nan 0.000 0.447 23 L N -0.275 121.020 121.223 0.119 0.000 2.197 23 L HA -0.222 4.117 4.340 -0.002 0.000 0.215 23 L C 2.005 178.972 176.870 0.161 0.000 1.095 23 L CA 0.903 55.844 54.840 0.168 0.000 0.764 23 L CB -0.140 42.071 42.059 0.254 0.000 0.897 23 L HN 0.075 nan 8.230 nan 0.000 0.436 24 F N 0.350 120.232 119.950 -0.114 0.000 2.074 24 F HA -0.184 4.342 4.527 -0.002 0.000 0.293 24 F C 2.713 178.314 175.800 -0.331 0.000 1.116 24 F CA 1.773 59.410 58.000 -0.606 0.000 1.212 24 F CB -0.571 38.061 39.000 -0.612 0.000 0.998 24 F HN -0.058 nan 8.300 nan 0.000 0.471 25 R N 0.712 120.990 120.500 -0.370 0.000 2.122 25 R HA -0.218 4.121 4.340 -0.002 0.000 0.236 25 R C 2.108 178.232 176.300 -0.293 0.000 1.129 25 R CA 1.991 57.877 56.100 -0.357 0.000 0.925 25 R CB -1.083 29.150 30.300 -0.112 0.000 0.850 25 R HN 0.372 nan 8.270 nan 0.000 0.431 26 A N 0.950 123.678 122.820 -0.154 0.000 2.248 26 A HA -0.137 4.182 4.320 -0.002 0.000 0.210 26 A C 1.695 179.222 177.584 -0.095 0.000 1.174 26 A CA 1.274 53.252 52.037 -0.098 0.000 0.750 26 A CB -0.549 18.428 19.000 -0.038 0.000 0.780 26 A HN 0.663 nan 8.150 nan 0.000 0.478 27 D N 1.298 121.603 120.400 -0.159 0.000 2.097 27 D HA -0.218 4.421 4.640 -0.002 0.000 0.197 27 D C 0.741 176.979 176.300 -0.103 0.000 0.984 27 D CA 1.372 55.329 54.000 -0.072 0.000 0.826 27 D CB -0.268 40.495 40.800 -0.063 0.000 0.973 27 D HN 0.723 nan 8.370 nan 0.000 0.460 28 E N -0.297 119.780 120.200 -0.204 0.000 2.294 28 E HA -0.311 4.038 4.350 -0.002 0.000 0.228 28 E C 0.338 176.887 176.600 -0.085 0.000 1.253 28 E CA 0.382 56.690 56.400 -0.152 0.000 0.716 28 E CB -1.607 28.026 29.700 -0.113 0.000 1.184 28 E HN 0.152 nan 8.360 nan 0.000 0.374 29 R N 0.975 121.435 120.500 -0.067 0.000 2.900 29 R HA 0.364 4.703 4.340 -0.002 0.000 0.198 29 R C -1.331 174.957 176.300 -0.021 0.000 1.053 29 R CA -0.327 55.766 56.100 -0.012 0.000 1.132 29 R CB -0.275 30.049 30.300 0.041 0.000 1.041 29 R HN 0.055 nan 8.270 nan 0.000 0.499 30 P HA 0.267 nan 4.420 nan 0.000 0.197 30 P C -0.524 176.790 177.300 0.023 0.000 1.115 30 P CA 0.390 63.494 63.100 0.008 0.000 0.896 30 P CB 0.154 31.866 31.700 0.019 0.000 0.737 31 G N 1.396 110.228 108.800 0.052 0.000 3.939 31 G HA2 0.200 4.159 3.960 -0.002 0.000 0.268 31 G HA3 0.200 4.159 3.960 -0.002 0.000 0.268 31 G C -0.089 174.881 174.900 0.117 0.000 1.172 31 G CA -0.363 44.780 45.100 0.072 0.000 1.614 31 G HN 0.233 nan 8.290 nan 0.000 0.639 32 K N -0.062 120.422 120.400 0.139 0.000 2.180 32 K HA 0.618 4.937 4.320 -0.002 0.000 0.251 32 K C -0.551 176.225 176.600 0.294 0.000 1.014 32 K CA -0.336 56.102 56.287 0.253 0.000 0.913 32 K CB 1.424 34.077 32.500 0.255 0.000 1.008 32 K HN 0.095 nan 8.250 nan 0.000 0.490 33 I N 0.875 121.641 120.570 0.326 0.000 2.569 33 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 33 I C -1.111 174.977 176.117 -0.048 0.000 1.088 33 I CA -1.068 60.314 61.300 0.137 0.000 1.047 33 I CB 2.023 40.074 38.000 0.085 0.000 1.237 33 I HN 0.619 nan 8.210 nan 0.000 0.421 34 N N 6.223 124.685 118.700 -0.396 0.000 2.437 34 N HA 0.460 5.199 4.740 -0.002 0.000 0.259 34 N C -0.184 175.163 175.510 -0.272 0.000 0.983 34 N CA -0.273 52.400 53.050 -0.628 0.000 0.937 34 N CB 1.341 39.149 38.487 -1.132 0.000 1.122 34 N HN 0.636 nan 8.380 nan 0.000 0.499 35 L N 1.634 122.774 121.223 -0.138 0.000 2.766 35 L HA 0.371 4.710 4.340 -0.002 0.000 0.242 35 L C 1.636 178.493 176.870 -0.023 0.000 1.136 35 L CA -0.083 54.709 54.840 -0.080 0.000 0.933 35 L CB 0.732 42.753 42.059 -0.063 0.000 1.241 35 L HN 0.559 nan 8.230 nan 0.000 0.522 36 G N 0.882 109.660 108.800 -0.037 0.000 3.042 36 G HA2 0.159 4.118 3.960 -0.002 0.000 0.212 36 G HA3 0.159 4.118 3.960 -0.002 0.000 0.212 36 G C 0.822 175.729 174.900 0.013 0.000 1.166 36 G CA -0.306 44.800 45.100 0.010 0.000 0.767 36 G HN 0.312 nan 8.290 nan 0.000 0.546 37 I N -2.069 118.488 120.570 -0.021 0.000 2.836 37 I HA 0.515 4.684 4.170 -0.002 0.000 0.285 37 I C 1.106 177.291 176.117 0.113 0.000 1.174 37 I CA -0.180 61.117 61.300 -0.005 0.000 1.405 37 I CB 1.156 39.113 38.000 -0.073 0.000 1.385 37 I HN -0.104 nan 8.210 nan 0.000 0.594 38 G N 4.484 113.352 108.800 0.113 0.000 3.707 38 G HA2 0.474 4.433 3.960 -0.002 0.000 0.286 38 G HA3 0.474 4.433 3.960 -0.002 0.000 0.286 38 G C -0.114 174.906 174.900 0.200 0.000 1.112 38 G CA -0.036 45.219 45.100 0.260 0.000 0.861 38 G HN 0.436 nan 8.290 nan 0.000 0.534 39 V N -0.578 119.367 119.914 0.051 0.000 3.141 39 V HA 0.521 4.640 4.120 -0.002 0.000 0.312 39 V C -1.161 174.952 176.094 0.031 0.000 1.157 39 V CA -1.342 60.935 62.300 -0.037 0.000 1.041 39 V CB 2.491 34.108 31.823 -0.343 0.000 1.071 39 V HN 0.287 nan 8.190 nan 0.000 0.441 40 Y N 2.600 122.937 120.300 0.062 0.000 2.309 40 Y HA 0.519 5.068 4.550 -0.002 0.000 0.327 40 Y C 0.070 175.994 175.900 0.041 0.000 1.172 40 Y CA 0.167 58.307 58.100 0.068 0.000 1.280 40 Y CB 0.673 39.247 38.460 0.190 0.000 1.234 40 Y HN 0.457 nan 8.280 nan 0.000 0.512 41 K N 4.578 124.434 120.400 -0.906 0.000 2.464 41 K HA 0.204 4.523 4.320 -0.002 0.000 0.253 41 K C -1.341 174.785 176.600 -0.790 0.000 0.933 41 K CA -0.940 55.020 56.287 -0.543 0.000 0.801 41 K CB 1.643 33.948 32.500 -0.326 0.000 1.271 41 K HN 0.852 nan 8.250 nan 0.000 0.430 42 D N 0.348 120.580 120.400 -0.280 0.000 2.539 42 D HA -0.004 4.635 4.640 -0.002 0.000 0.276 42 D C 0.970 177.219 176.300 -0.085 0.000 1.206 42 D CA -0.345 53.592 54.000 -0.105 0.000 1.081 42 D CB 0.452 41.333 40.800 0.135 0.000 1.142 42 D HN 0.639 nan 8.370 nan 0.000 0.595 43 E N -1.005 119.187 120.200 -0.014 0.000 2.136 43 E HA -0.298 4.051 4.350 -0.002 0.000 0.202 43 E C 1.538 178.129 176.600 -0.016 0.000 1.019 43 E CA 2.808 59.200 56.400 -0.013 0.000 0.819 43 E CB -0.354 29.354 29.700 0.013 0.000 0.739 43 E HN 0.613 nan 8.360 nan 0.000 0.458 44 T N -3.820 110.731 114.554 -0.005 0.000 3.113 44 T HA 0.248 4.597 4.350 -0.002 0.000 0.256 44 T C 1.385 176.079 174.700 -0.011 0.000 1.131 44 T CA 0.509 62.609 62.100 -0.001 0.000 1.074 44 T CB 0.354 69.230 68.868 0.013 0.000 0.944 44 T HN 0.476 nan 8.240 nan 0.000 0.516 45 G N 1.775 110.554 108.800 -0.034 0.000 2.131 45 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.223 45 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.223 45 G C -0.203 174.680 174.900 -0.029 0.000 0.990 45 G CA 0.133 45.207 45.100 -0.042 0.000 0.671 45 G HN 0.977 nan 8.290 nan 0.000 0.521 46 K N -1.114 119.278 120.400 -0.014 0.000 2.400 46 K HA 0.788 5.107 4.320 -0.002 0.000 0.246 46 K C -0.771 175.854 176.600 0.042 0.000 0.995 46 K CA -0.883 55.412 56.287 0.013 0.000 0.840 46 K CB 1.779 34.298 32.500 0.032 0.000 1.293 46 K HN -0.025 nan 8.250 nan 0.000 0.445 47 T N 3.409 118.002 114.554 0.065 0.000 3.254 47 T HA 0.249 4.598 4.350 -0.002 0.000 0.385 47 T C -2.052 172.745 174.700 0.161 0.000 1.528 47 T CA -1.085 61.096 62.100 0.136 0.000 1.212 47 T CB 0.205 69.120 68.868 0.079 0.000 1.145 47 T HN 0.531 nan 8.240 nan 0.000 0.631 48 P HA 0.339 nan 4.420 nan 0.000 0.274 48 P C -0.568 176.830 177.300 0.164 0.000 1.256 48 P CA -0.462 62.725 63.100 0.146 0.000 0.795 48 P CB 0.823 32.599 31.700 0.128 0.000 1.038 49 V N 1.660 121.652 119.914 0.130 0.000 2.432 49 V HA 0.066 4.186 4.120 -0.002 0.000 0.275 49 V C 0.889 177.049 176.094 0.110 0.000 1.043 49 V CA -0.802 61.575 62.300 0.128 0.000 0.925 49 V CB 0.542 32.430 31.823 0.108 0.000 0.985 49 V HN 0.387 nan 8.190 nan 0.000 0.466 50 L N 4.518 125.810 121.223 0.115 0.000 2.543 50 L HA 0.024 4.363 4.340 -0.002 0.000 0.285 50 L C 1.807 178.728 176.870 0.085 0.000 1.236 50 L CA 1.108 56.006 54.840 0.097 0.000 0.871 50 L CB 0.373 42.507 42.059 0.125 0.000 1.121 50 L HN 0.814 nan 8.230 nan 0.000 0.501 51 T N 0.203 114.796 114.554 0.066 0.000 2.746 51 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 51 T C 1.846 176.581 174.700 0.058 0.000 1.039 51 T CA 1.660 63.793 62.100 0.055 0.000 1.142 51 T CB -0.076 68.815 68.868 0.039 0.000 0.866 51 T HN 0.869 nan 8.240 nan 0.000 0.444 52 S N 1.062 116.806 115.700 0.073 0.000 2.399 52 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 52 S C 2.130 176.768 174.600 0.063 0.000 1.022 52 S CA 0.853 59.098 58.200 0.075 0.000 0.983 52 S CB -0.840 62.438 63.200 0.129 0.000 0.803 52 S HN 0.299 nan 8.310 nan 0.000 0.480 53 V N 1.756 121.720 119.914 0.083 0.000 2.379 53 V HA -0.060 4.059 4.120 -0.002 0.000 0.245 53 V C 2.741 178.862 176.094 0.046 0.000 1.044 53 V CA 1.997 64.335 62.300 0.064 0.000 1.036 53 V CB -0.641 31.239 31.823 0.095 0.000 0.664 53 V HN 0.415 nan 8.190 nan 0.000 0.453 54 K N 0.008 120.445 120.400 0.060 0.000 2.148 54 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 54 K C 2.149 178.782 176.600 0.055 0.000 1.050 54 K CA 1.262 57.586 56.287 0.061 0.000 0.942 54 K CB -0.091 32.445 32.500 0.061 0.000 0.724 54 K HN 0.362 nan 8.250 nan 0.000 0.446 55 K N -0.540 119.888 120.400 0.047 0.000 2.148 55 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 55 K C 2.026 178.658 176.600 0.054 0.000 1.050 55 K CA 1.081 57.396 56.287 0.046 0.000 0.942 55 K CB -0.013 32.503 32.500 0.027 0.000 0.724 55 K HN 0.139 nan 8.250 nan 0.000 0.446 56 A N 1.738 124.574 122.820 0.027 0.000 1.929 56 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 56 A C 1.776 179.401 177.584 0.069 0.000 1.176 56 A CA 1.190 53.238 52.037 0.019 0.000 0.628 56 A CB -0.259 18.710 19.000 -0.051 0.000 0.816 56 A HN 0.264 nan 8.150 nan 0.000 0.444 57 E N -0.754 119.471 120.200 0.042 0.000 2.204 57 E HA -0.244 4.106 4.350 -0.002 0.000 0.195 57 E C 2.080 178.742 176.600 0.103 0.000 0.990 57 E CA 1.294 57.739 56.400 0.077 0.000 0.821 57 E CB -0.075 29.696 29.700 0.119 0.000 0.750 57 E HN 0.718 nan 8.360 nan 0.000 0.477 58 Q N 0.207 120.068 119.800 0.101 0.000 2.137 58 Q HA -0.165 4.174 4.340 -0.002 0.000 0.198 58 Q C 1.794 177.852 176.000 0.096 0.000 0.960 58 Q CA 1.053 56.907 55.803 0.084 0.000 0.847 58 Q CB -0.380 28.404 28.738 0.075 0.000 0.915 58 Q HN 0.342 nan 8.270 nan 0.000 0.448 59 Y N 0.430 120.729 120.300 -0.002 0.000 2.128 59 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 59 Y C 1.624 177.518 175.900 -0.009 0.000 1.154 59 Y CA 1.968 60.062 58.100 -0.009 0.000 1.149 59 Y CB -0.238 38.210 38.460 -0.021 0.000 0.976 59 Y HN 0.159 nan 8.280 nan 0.000 0.505 60 L N -0.612 120.632 121.223 0.035 0.000 2.083 60 L HA -0.249 4.090 4.340 -0.002 0.000 0.209 60 L C 2.601 179.429 176.870 -0.069 0.000 1.083 60 L CA 1.057 55.870 54.840 -0.044 0.000 0.752 60 L CB -0.706 41.382 42.059 0.047 0.000 0.899 60 L HN 0.333 nan 8.230 nan 0.000 0.433 61 L N 0.050 121.262 121.223 -0.019 0.000 2.079 61 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 61 L C 2.273 179.102 176.870 -0.069 0.000 1.081 61 L CA 1.770 56.596 54.840 -0.023 0.000 0.752 61 L CB -0.183 41.877 42.059 0.002 0.000 0.896 61 L HN 0.405 nan 8.230 nan 0.000 0.433 62 E N -0.944 119.188 120.200 -0.113 0.000 2.371 62 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 62 E C 1.047 177.528 176.600 -0.198 0.000 1.012 62 E CA 0.595 56.913 56.400 -0.137 0.000 0.860 62 E CB 0.232 29.851 29.700 -0.135 0.000 0.811 62 E HN 0.538 nan 8.360 nan 0.000 0.502 63 N N -0.279 118.255 118.700 -0.277 0.000 2.257 63 N HA 0.050 4.789 4.740 -0.002 0.000 0.200 63 N C -0.047 175.366 175.510 -0.162 0.000 1.163 63 N CA -0.040 52.846 53.050 -0.274 0.000 0.891 63 N CB 0.812 38.999 38.487 -0.500 0.000 1.067 63 N HN -0.000 nan 8.380 nan 0.000 0.497 67 T N 0.418 114.949 114.554 -0.039 0.000 2.821 67 T HA 0.580 4.929 4.350 -0.002 0.000 0.306 67 T C -1.555 173.115 174.700 -0.050 0.000 1.313 67 T CA -0.633 61.441 62.100 -0.044 0.000 1.012 67 T CB 2.112 70.957 68.868 -0.038 0.000 1.298 67 T HN 0.112 nan 8.240 nan 0.000 0.502 68 K N 2.082 122.440 120.400 -0.071 0.000 2.618 68 K HA 0.237 4.556 4.320 -0.002 0.000 0.207 68 K C 0.158 176.678 176.600 -0.132 0.000 1.058 68 K CA -0.529 55.707 56.287 -0.085 0.000 1.086 68 K CB 0.219 32.666 32.500 -0.089 0.000 0.827 68 K HN 0.386 nan 8.250 nan 0.000 0.481 69 N N 0.837 119.472 118.700 -0.108 0.000 2.416 69 N HA -0.072 4.667 4.740 -0.002 0.000 0.246 69 N C -0.434 175.036 175.510 -0.067 0.000 1.260 69 N CA 0.260 53.233 53.050 -0.128 0.000 0.897 69 N CB 0.303 38.765 38.487 -0.042 0.000 1.110 69 N HN -0.054 nan 8.380 nan 0.000 0.439 70 Y N 0.889 121.186 120.300 -0.004 0.000 2.757 70 Y HA -0.014 4.535 4.550 -0.001 0.000 0.344 70 Y C 0.870 176.769 175.900 -0.001 0.000 1.263 70 Y CA 0.420 58.519 58.100 -0.002 0.000 1.493 70 Y CB 0.187 38.647 38.460 -0.001 0.000 1.342 70 Y HN 0.281 nan 8.280 nan 0.000 0.627 71 L N 1.486 122.830 121.223 0.201 0.000 2.416 71 L HA 0.513 4.852 4.340 -0.002 0.000 0.262 71 L C 1.092 178.010 176.870 0.079 0.000 1.093 71 L CA -0.797 54.105 54.840 0.102 0.000 0.801 71 L CB 0.638 42.736 42.059 0.065 0.000 1.191 71 L HN 0.797 nan 8.230 nan 0.000 0.459 72 G N 0.057 108.889 108.800 0.053 0.000 2.636 72 G HA2 0.233 4.192 3.960 -0.002 0.000 0.246 72 G HA3 0.233 4.192 3.960 -0.002 0.000 0.246 72 G C 0.921 175.830 174.900 0.015 0.000 1.216 72 G CA -0.473 44.644 45.100 0.029 0.000 0.854 72 G HN 0.669 nan 8.290 nan 0.000 0.572 73 I N 0.280 120.835 120.570 -0.026 0.000 2.399 73 I HA -0.171 3.998 4.170 -0.002 0.000 0.254 73 I C 1.864 177.977 176.117 -0.008 0.000 1.146 73 I CA 1.520 62.785 61.300 -0.058 0.000 1.412 73 I CB -0.068 37.854 38.000 -0.129 0.000 1.076 73 I HN 0.567 nan 8.210 nan 0.000 0.432 74 D N 0.167 120.594 120.400 0.046 0.000 2.339 74 D HA 0.191 4.830 4.640 -0.002 0.000 0.217 74 D C 1.131 177.516 176.300 0.142 0.000 1.050 74 D CA 0.753 54.839 54.000 0.143 0.000 0.856 74 D CB -0.067 40.920 40.800 0.311 0.000 0.922 74 D HN 0.350 nan 8.370 nan 0.000 0.518 75 G N 1.078 109.929 108.800 0.085 0.000 2.527 75 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.227 75 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.227 75 G C -0.407 174.526 174.900 0.055 0.000 1.291 75 G CA -0.304 44.822 45.100 0.044 0.000 0.904 75 G HN 0.286 nan 8.290 nan 0.000 0.577 76 I N 2.541 123.128 120.570 0.028 0.000 2.452 76 I HA 0.153 4.322 4.170 -0.002 0.000 0.287 76 I C -1.086 175.105 176.117 0.125 0.000 1.079 76 I CA -1.437 59.899 61.300 0.061 0.000 1.387 76 I CB 1.399 39.418 38.000 0.031 0.000 1.404 76 I HN 0.270 nan 8.210 nan 0.000 0.522 77 P HA -0.169 nan 4.420 nan 0.000 0.215 77 P C 0.984 178.322 177.300 0.063 0.000 1.157 77 P CA 1.340 64.487 63.100 0.077 0.000 0.868 77 P CB 0.244 31.975 31.700 0.052 0.000 0.788 78 E N -1.640 118.590 120.200 0.050 0.000 2.204 78 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 78 E C 1.689 178.287 176.600 -0.004 0.000 0.989 78 E CA 0.686 57.092 56.400 0.011 0.000 0.824 78 E CB -1.098 28.599 29.700 -0.004 0.000 0.756 78 E HN 0.260 nan 8.360 nan 0.000 0.477 79 F N 1.005 120.903 119.950 -0.088 0.000 2.102 79 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 79 F C 2.231 177.989 175.800 -0.071 0.000 1.105 79 F CA 1.849 59.774 58.000 -0.125 0.000 1.239 79 F CB -0.620 38.302 39.000 -0.129 0.000 0.991 79 F HN 0.071 nan 8.300 nan 0.000 0.474 80 G N 0.079 108.927 108.800 0.081 0.000 2.422 80 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 80 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 80 G C 1.859 176.712 174.900 -0.078 0.000 1.146 80 G CA 0.691 45.795 45.100 0.007 0.000 0.769 80 G HN 0.298 nan 8.290 nan 0.000 0.547 81 R N -0.637 119.823 120.500 -0.066 0.000 2.062 81 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 81 R C 2.765 179.002 176.300 -0.104 0.000 1.136 81 R CA 1.388 57.451 56.100 -0.062 0.000 0.948 81 R CB -0.768 29.506 30.300 -0.044 0.000 0.845 81 R HN 0.372 nan 8.270 nan 0.000 0.430 82 C N -0.042 119.163 119.300 -0.158 0.000 2.401 82 C HA -0.162 4.297 4.460 -0.002 0.000 0.276 82 C C 3.111 177.975 174.990 -0.210 0.000 1.233 82 C CA 1.657 60.561 59.018 -0.190 0.000 1.753 82 C CB -1.054 26.529 27.740 -0.262 0.000 2.029 82 C HN 0.689 nan 8.230 nan 0.000 0.478 83 T N -1.168 113.205 114.554 -0.301 0.000 2.857 83 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 83 T C 1.728 176.305 174.700 -0.205 0.000 1.048 83 T CA 1.641 63.593 62.100 -0.246 0.000 1.139 83 T CB -0.416 68.280 68.868 -0.287 0.000 0.874 83 T HN 0.663 nan 8.240 nan 0.000 0.455 84 Q N 0.501 120.210 119.800 -0.151 0.000 2.061 84 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 84 Q C 2.470 178.436 176.000 -0.056 0.000 0.984 84 Q CA 2.079 57.831 55.803 -0.086 0.000 0.846 84 Q CB -0.148 28.613 28.738 0.039 0.000 0.902 84 Q HN 0.706 nan 8.270 nan 0.000 0.421 85 E N -0.078 120.097 120.200 -0.041 0.000 2.110 85 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 85 E C 1.863 178.443 176.600 -0.034 0.000 0.988 85 E CA 0.647 57.041 56.400 -0.010 0.000 0.804 85 E CB 0.003 29.692 29.700 -0.019 0.000 0.745 85 E HN 0.153 nan 8.360 nan 0.000 0.458 86 L N 0.536 121.712 121.223 -0.078 0.000 2.083 86 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 86 L C 1.908 178.704 176.870 -0.122 0.000 1.083 86 L CA 1.393 56.189 54.840 -0.074 0.000 0.752 86 L CB -0.300 41.718 42.059 -0.069 0.000 0.899 86 L HN 0.132 nan 8.230 nan 0.000 0.433 87 L N -1.985 119.088 121.223 -0.249 0.000 2.034 87 L HA -0.045 4.294 4.340 -0.002 0.000 0.203 87 L C 2.050 178.754 176.870 -0.278 0.000 1.074 87 L CA 1.673 56.287 54.840 -0.377 0.000 0.748 87 L CB -1.198 40.339 42.059 -0.870 0.000 0.905 87 L HN 0.129 nan 8.230 nan 0.000 0.439 88 F N -0.156 119.784 119.950 -0.018 0.000 2.765 88 F HA 0.496 5.022 4.527 -0.002 0.000 0.302 88 F C 1.345 177.132 175.800 -0.021 0.000 1.111 88 F CA -0.060 57.922 58.000 -0.029 0.000 1.359 88 F CB -0.918 38.061 39.000 -0.034 0.000 1.097 88 F HN 0.146 nan 8.300 nan 0.000 0.577 89 G N 0.537 109.410 108.800 0.121 0.000 2.721 89 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.686 89 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.686 89 G C 0.541 175.481 174.900 0.067 0.000 1.236 89 G CA -0.232 44.913 45.100 0.076 0.000 0.786 89 G HN 0.225 nan 8.290 nan 0.000 0.616 90 K N 0.380 120.803 120.400 0.038 0.000 2.074 90 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 90 K C 2.478 179.093 176.600 0.026 0.000 1.048 90 K CA 2.555 58.858 56.287 0.027 0.000 0.926 90 K CB -0.335 32.174 32.500 0.016 0.000 0.713 90 K HN 0.870 nan 8.250 nan 0.000 0.444 91 G N -0.349 108.466 108.800 0.025 0.000 3.126 91 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.224 91 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.224 91 G C 0.030 174.939 174.900 0.015 0.000 1.142 91 G CA -0.159 44.951 45.100 0.016 0.000 0.759 91 G HN 0.258 nan 8.290 nan 0.000 0.550 92 S N -0.050 115.668 115.700 0.029 0.000 2.558 92 S HA 0.186 4.655 4.470 -0.002 0.000 0.297 92 S C 1.806 176.396 174.600 -0.016 0.000 1.283 92 S CA 0.509 58.717 58.200 0.014 0.000 1.044 92 S CB 0.827 64.057 63.200 0.050 0.000 0.789 92 S HN 0.573 nan 8.310 nan 0.000 0.500 93 A N 4.137 126.931 122.820 -0.045 0.000 2.081 93 A HA 0.170 4.489 4.320 -0.002 0.000 0.214 93 A C 1.961 179.495 177.584 -0.083 0.000 1.158 93 A CA 0.512 52.518 52.037 -0.052 0.000 0.724 93 A CB -0.457 18.514 19.000 -0.050 0.000 0.826 93 A HN 0.779 nan 8.150 nan 0.000 0.463 94 L N -0.133 121.000 121.223 -0.150 0.000 2.127 94 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 94 L C 2.254 179.050 176.870 -0.124 0.000 1.089 94 L CA 1.435 56.142 54.840 -0.221 0.000 0.757 94 L CB -0.342 41.395 42.059 -0.537 0.000 0.899 94 L HN 0.413 nan 8.230 nan 0.000 0.434 95 I N -1.121 119.413 120.570 -0.060 0.000 2.339 95 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 95 I C 1.919 178.026 176.117 -0.017 0.000 1.096 95 I CA 1.173 62.469 61.300 -0.008 0.000 1.408 95 I CB -0.352 37.669 38.000 0.035 0.000 1.092 95 I HN 0.276 nan 8.210 nan 0.000 0.423 96 N N 0.822 119.510 118.700 -0.019 0.000 2.223 96 N HA -0.177 4.562 4.740 -0.002 0.000 0.185 96 N C 0.664 176.162 175.510 -0.021 0.000 1.016 96 N CA 1.036 54.077 53.050 -0.016 0.000 0.863 96 N CB 0.011 38.490 38.487 -0.013 0.000 0.983 96 N HN 0.264 nan 8.380 nan 0.000 0.429 97 D N 0.639 121.021 120.400 -0.031 0.000 2.328 97 D HA 0.002 4.641 4.640 -0.002 0.000 0.226 97 D C 0.084 176.367 176.300 -0.028 0.000 1.066 97 D CA 0.311 54.294 54.000 -0.029 0.000 0.861 97 D CB 0.063 40.842 40.800 -0.035 0.000 0.912 97 D HN -0.007 nan 8.370 nan 0.000 0.521 98 K N 0.423 120.805 120.400 -0.030 0.000 3.148 98 K HA -0.261 4.058 4.320 -0.002 0.000 0.267 98 K C 0.741 177.318 176.600 -0.040 0.000 0.996 98 K CA 0.179 56.448 56.287 -0.031 0.000 0.737 98 K CB -0.935 31.552 32.500 -0.021 0.000 1.308 98 K HN 0.229 nan 8.250 nan 0.000 0.470 99 R N -0.635 119.833 120.500 -0.053 0.000 2.265 99 R HA 0.169 4.508 4.340 -0.002 0.000 0.194 99 R C 0.473 176.735 176.300 -0.064 0.000 0.931 99 R CA 0.915 56.982 56.100 -0.056 0.000 1.032 99 R CB 0.453 30.709 30.300 -0.074 0.000 0.980 99 R HN 0.321 nan 8.270 nan 0.000 0.497 100 A N 0.623 123.403 122.820 -0.067 0.000 2.350 100 A HA 0.656 4.975 4.320 -0.002 0.000 0.324 100 A C -0.927 176.586 177.584 -0.119 0.000 1.118 100 A CA -0.742 51.268 52.037 -0.045 0.000 0.783 100 A CB 1.052 20.096 19.000 0.074 0.000 1.236 100 A HN 0.040 nan 8.150 nan 0.000 0.457 101 R N 1.215 121.572 120.500 -0.239 0.000 2.513 101 R HA 0.575 4.914 4.340 -0.002 0.000 0.301 101 R C -1.217 174.789 176.300 -0.491 0.000 0.968 101 R CA -0.333 55.439 56.100 -0.547 0.000 0.872 101 R CB 1.737 31.358 30.300 -1.132 0.000 1.177 101 R HN 0.717 nan 8.270 nan 0.000 0.444 102 T N 1.527 115.898 114.554 -0.305 0.000 2.779 102 T HA 0.616 4.965 4.350 -0.002 0.000 0.280 102 T C -0.405 174.393 174.700 0.163 0.000 0.987 102 T CA -0.516 61.559 62.100 -0.040 0.000 0.966 102 T CB 1.661 70.534 68.868 0.009 0.000 0.933 102 T HN 0.584 nan 8.240 nan 0.000 0.442 103 A N 3.233 126.241 122.820 0.313 0.000 2.318 103 A HA 0.591 4.910 4.320 -0.002 0.000 0.324 103 A C -0.015 177.735 177.584 0.276 0.000 1.170 103 A CA -0.755 51.504 52.037 0.369 0.000 0.810 103 A CB 0.874 20.093 19.000 0.365 0.000 1.198 103 A HN 0.781 nan 8.150 nan 0.000 0.484 104 Q N 1.503 121.440 119.800 0.229 0.000 2.304 104 Q HA 0.469 4.808 4.340 -0.002 0.000 0.260 104 Q C -0.071 175.984 176.000 0.092 0.000 0.965 104 Q CA 0.192 56.066 55.803 0.119 0.000 0.898 104 Q CB 0.587 29.263 28.738 -0.104 0.000 1.196 104 Q HN 0.852 nan 8.270 nan 0.000 0.402 105 T N 0.598 115.183 114.554 0.051 0.000 2.887 105 T HA 0.593 4.942 4.350 -0.002 0.000 0.292 105 T C -2.765 171.851 174.700 -0.140 0.000 1.087 105 T CA -2.145 59.963 62.100 0.013 0.000 1.009 105 T CB 1.689 70.606 68.868 0.082 0.000 1.203 105 T HN 0.417 nan 8.240 nan 0.000 0.518 106 P HA 0.453 nan 4.420 nan 0.000 0.256 106 P C 0.637 177.859 177.300 -0.130 0.000 1.689 106 P CA 0.786 63.727 63.100 -0.266 0.000 1.124 106 P CB -0.167 31.276 31.700 -0.428 0.000 1.766 107 G N 2.640 111.398 108.800 -0.069 0.000 2.781 107 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.683 107 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.683 107 G C 0.962 175.854 174.900 -0.014 0.000 1.390 107 G CA -0.512 44.571 45.100 -0.028 0.000 0.850 107 G HN 0.462 nan 8.290 nan 0.000 0.557 108 G N -1.032 107.746 108.800 -0.037 0.000 2.422 108 G HA2 0.032 3.991 3.960 -0.002 0.000 0.218 108 G HA3 0.032 3.991 3.960 -0.002 0.000 0.218 108 G C 1.879 176.782 174.900 0.005 0.000 1.146 108 G CA 2.365 47.437 45.100 -0.048 0.000 0.769 108 G HN 1.382 nan 8.290 nan 0.000 0.547 109 T N 0.935 115.509 114.554 0.035 0.000 2.833 109 T HA -0.030 4.319 4.350 -0.002 0.000 0.269 109 T C 2.454 177.191 174.700 0.060 0.000 1.054 109 T CA 1.304 63.472 62.100 0.114 0.000 1.135 109 T CB -0.370 68.604 68.868 0.176 0.000 0.869 109 T HN 0.348 nan 8.240 nan 0.000 0.466 110 G N 0.985 109.800 108.800 0.024 0.000 2.421 110 G HA2 0.051 4.010 3.960 -0.002 0.000 0.217 110 G HA3 0.051 4.010 3.960 -0.002 0.000 0.217 110 G C 1.812 176.754 174.900 0.070 0.000 1.143 110 G CA 0.718 45.827 45.100 0.014 0.000 0.784 110 G HN 0.570 nan 8.290 nan 0.000 0.541 111 A N 0.435 123.297 122.820 0.071 0.000 1.902 111 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 111 A C 2.326 179.983 177.584 0.121 0.000 1.181 111 A CA 1.325 53.427 52.037 0.107 0.000 0.623 111 A CB -0.391 18.667 19.000 0.096 0.000 0.818 111 A HN 0.301 nan 8.150 nan 0.000 0.443 112 L N -0.407 120.876 121.223 0.100 0.000 2.005 112 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 112 L C 2.523 179.392 176.870 -0.002 0.000 1.072 112 L CA 2.236 57.125 54.840 0.081 0.000 0.744 112 L CB -1.000 41.104 42.059 0.074 0.000 0.895 112 L HN 0.489 nan 8.230 nan 0.000 0.433 113 R N -0.613 119.879 120.500 -0.014 0.000 2.081 113 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 113 R C 2.109 178.451 176.300 0.070 0.000 1.131 113 R CA 1.871 57.961 56.100 -0.017 0.000 0.960 113 R CB -1.036 29.268 30.300 0.005 0.000 0.856 113 R HN 0.205 nan 8.270 nan 0.000 0.436 114 V N 0.897 120.884 119.914 0.122 0.000 2.343 114 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 114 V C 2.375 178.592 176.094 0.206 0.000 1.051 114 V CA 1.982 64.376 62.300 0.155 0.000 1.036 114 V CB -0.979 30.943 31.823 0.166 0.000 0.654 114 V HN 0.563 nan 8.190 nan 0.000 0.451 115 A N -0.173 122.779 122.820 0.220 0.000 1.933 115 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 115 A C 2.428 180.225 177.584 0.354 0.000 1.175 115 A CA 2.038 54.263 52.037 0.314 0.000 0.628 115 A CB -0.749 18.429 19.000 0.296 0.000 0.814 115 A HN 0.569 nan 8.150 nan 0.000 0.444 116 A N 0.103 123.087 122.820 0.273 0.000 1.877 116 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 116 A C 1.818 179.514 177.584 0.186 0.000 1.186 116 A CA 1.918 54.111 52.037 0.259 0.000 0.620 116 A CB -0.595 18.493 19.000 0.147 0.000 0.822 116 A HN 0.467 nan 8.150 nan 0.000 0.443 117 D N -1.244 119.249 120.400 0.155 0.000 2.144 117 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 117 D C 1.652 178.034 176.300 0.136 0.000 0.978 117 D CA 1.258 55.327 54.000 0.114 0.000 0.833 117 D CB -0.436 40.420 40.800 0.094 0.000 0.961 117 D HN 0.482 nan 8.370 nan 0.000 0.470 118 F N 1.743 121.735 119.950 0.071 0.000 2.069 118 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 118 F C 2.118 177.967 175.800 0.082 0.000 1.113 118 F CA 1.306 59.348 58.000 0.070 0.000 1.214 118 F CB -0.563 38.491 39.000 0.090 0.000 0.978 118 F HN -0.144 nan 8.300 nan 0.000 0.474 119 L N 0.352 121.550 121.223 -0.043 0.000 2.046 119 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 119 L C 2.828 179.626 176.870 -0.121 0.000 1.077 119 L CA 1.327 56.075 54.840 -0.155 0.000 0.747 119 L CB -1.246 40.876 42.059 0.106 0.000 0.896 119 L HN 0.316 nan 8.230 nan 0.000 0.432 120 A N -0.521 122.287 122.820 -0.020 0.000 2.067 120 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 120 A C 2.200 179.754 177.584 -0.050 0.000 1.158 120 A CA 1.320 53.349 52.037 -0.014 0.000 0.661 120 A CB -0.145 18.873 19.000 0.030 0.000 0.801 120 A HN 0.268 nan 8.150 nan 0.000 0.452 121 K N -0.602 119.747 120.400 -0.085 0.000 2.335 121 K HA 0.126 4.445 4.320 -0.002 0.000 0.195 121 K C 0.299 176.829 176.600 -0.116 0.000 1.058 121 K CA 0.352 56.594 56.287 -0.076 0.000 0.988 121 K CB -0.006 32.467 32.500 -0.044 0.000 0.880 121 K HN 0.425 nan 8.250 nan 0.000 0.513 122 N N 0.869 119.429 118.700 -0.232 0.000 2.238 122 N HA 0.062 4.801 4.740 -0.002 0.000 0.222 122 N C -0.291 175.086 175.510 -0.222 0.000 1.133 122 N CA 0.201 53.105 53.050 -0.243 0.000 0.854 122 N CB 1.364 39.625 38.487 -0.377 0.000 1.041 122 N HN -0.017 nan 8.380 nan 0.000 0.510 123 T N -0.898 113.552 114.554 -0.173 0.000 2.754 123 T HA 0.158 4.507 4.350 -0.002 0.000 0.296 123 T C 0.374 175.047 174.700 -0.045 0.000 1.205 123 T CA -0.436 61.601 62.100 -0.105 0.000 1.009 123 T CB 1.441 70.222 68.868 -0.145 0.000 1.368 123 T HN 0.012 nan 8.240 nan 0.000 0.509 124 S N 0.051 115.746 115.700 -0.008 0.000 2.614 124 S HA 0.278 4.747 4.470 -0.002 0.000 0.230 124 S C 0.430 175.046 174.600 0.025 0.000 0.952 124 S CA -0.387 57.820 58.200 0.011 0.000 0.949 124 S CB -0.277 62.938 63.200 0.025 0.000 0.786 124 S HN 0.411 nan 8.310 nan 0.000 0.478 125 V N 3.121 123.049 119.914 0.022 0.000 2.521 125 V HA 0.318 4.437 4.120 -0.002 0.000 0.286 125 V C 0.202 176.312 176.094 0.025 0.000 1.034 125 V CA 0.137 62.459 62.300 0.038 0.000 1.045 125 V CB 0.530 32.379 31.823 0.044 0.000 0.974 125 V HN 0.360 nan 8.190 nan 0.000 0.480 134 W N 6.013 127.157 121.300 -0.259 0.000 2.331 134 W HA 0.691 5.350 4.660 -0.002 0.000 0.306 134 W C 0.286 176.760 176.519 -0.075 0.000 1.162 134 W CA 0.061 57.329 57.345 -0.129 0.000 1.232 134 W CB 1.753 31.119 29.460 -0.157 0.000 1.235 134 W HN 0.792 nan 8.180 nan 0.000 0.479 135 V N 1.390 121.282 119.914 -0.036 0.000 2.960 135 V HA 0.740 4.859 4.120 -0.002 0.000 0.315 135 V C 0.303 175.986 176.094 -0.685 0.000 1.087 135 V CA -1.120 61.048 62.300 -0.220 0.000 0.982 135 V CB 1.246 32.968 31.823 -0.167 0.000 1.039 135 V HN 0.540 nan 8.190 nan 0.000 0.437 136 S N 2.298 117.460 115.700 -0.896 0.000 2.596 136 S HA 0.245 4.714 4.470 -0.002 0.000 0.260 136 S C 0.051 174.410 174.600 -0.401 0.000 1.336 136 S CA -0.266 57.295 58.200 -1.065 0.000 0.993 136 S CB 0.345 63.114 63.200 -0.717 0.000 0.923 136 S HN 1.168 nan 8.310 nan 0.000 0.567 137 N N 2.153 120.731 118.700 -0.204 0.000 2.524 137 N HA 0.404 5.143 4.740 -0.002 0.000 0.261 137 N C -2.861 172.730 175.510 0.135 0.000 0.998 137 N CA -1.754 51.298 53.050 0.003 0.000 0.915 137 N CB 1.763 40.278 38.487 0.047 0.000 1.187 137 N HN 0.491 nan 8.380 nan 0.000 0.507 138 P HA 0.363 nan 4.420 nan 0.000 0.297 138 P C -0.730 176.626 177.300 0.092 0.000 1.307 138 P CA -0.362 62.811 63.100 0.123 0.000 0.773 138 P CB 1.633 33.450 31.700 0.195 0.000 1.265 139 S N -1.982 113.779 115.700 0.102 0.000 2.615 139 S HA 0.362 4.831 4.470 -0.002 0.000 0.269 139 S C -1.902 172.841 174.600 0.238 0.000 1.161 139 S CA -0.686 57.621 58.200 0.179 0.000 0.817 139 S CB 0.139 63.537 63.200 0.330 0.000 1.131 139 S HN 0.461 nan 8.310 nan 0.000 0.467 140 W N 4.146 125.476 121.300 0.050 0.000 2.385 140 W HA 0.275 4.933 4.660 -0.002 0.000 0.336 140 W C -2.240 174.232 176.519 -0.078 0.000 1.351 140 W CA -1.030 56.247 57.345 -0.113 0.000 1.295 140 W CB 0.119 29.411 29.460 -0.279 0.000 1.239 140 W HN 0.570 nan 8.180 nan 0.000 0.565 141 P HA -0.287 nan 4.420 nan 0.000 0.216 141 P C 1.271 178.297 177.300 -0.456 0.000 1.150 141 P CA 2.102 65.037 63.100 -0.275 0.000 0.843 141 P CB 0.173 31.712 31.700 -0.268 0.000 0.787 142 N N -1.705 116.360 118.700 -1.059 0.000 2.573 142 N HA -0.139 4.600 4.740 -0.002 0.000 0.187 142 N C 1.440 176.598 175.510 -0.585 0.000 1.107 142 N CA 0.778 53.181 53.050 -1.079 0.000 0.918 142 N CB -0.580 36.831 38.487 -1.793 0.000 0.966 142 N HN 0.321 nan 8.380 nan 0.000 0.448 143 H N -0.733 118.196 119.070 -0.235 0.000 2.326 143 H HA -0.031 4.524 4.556 -0.002 0.000 0.301 143 H C 1.935 177.353 175.328 0.151 0.000 1.081 143 H CA 1.198 57.318 56.048 0.118 0.000 1.334 143 H CB 0.227 30.169 29.762 0.301 0.000 1.385 143 H HN 0.136 nan 8.280 nan 0.000 0.504 144 K N 0.334 120.850 120.400 0.193 0.000 2.057 144 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 144 K C 2.280 178.910 176.600 0.050 0.000 1.049 144 K CA 1.570 57.931 56.287 0.123 0.000 0.931 144 K CB 0.119 32.638 32.500 0.030 0.000 0.714 144 K HN 0.095 nan 8.250 nan 0.000 0.440 145 S N 0.214 115.883 115.700 -0.051 0.000 2.368 145 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 145 S C 1.962 176.500 174.600 -0.104 0.000 1.029 145 S CA 1.224 59.371 58.200 -0.088 0.000 0.988 145 S CB -0.222 62.889 63.200 -0.149 0.000 0.838 145 S HN 0.414 nan 8.310 nan 0.000 0.462 146 V N 0.259 120.067 119.914 -0.177 0.000 2.358 146 V HA -0.101 4.019 4.120 -0.002 0.000 0.246 146 V C 1.826 177.743 176.094 -0.295 0.000 1.047 146 V CA 1.645 63.783 62.300 -0.270 0.000 1.035 146 V CB -1.076 30.542 31.823 -0.342 0.000 0.658 146 V HN 0.366 nan 8.190 nan 0.000 0.452 147 F N 1.616 121.586 119.950 0.033 0.000 2.186 147 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 147 F C 2.395 178.191 175.800 -0.007 0.000 1.090 147 F CA 1.777 59.786 58.000 0.016 0.000 1.307 147 F CB -1.064 37.935 39.000 -0.002 0.000 1.019 147 F HN 0.231 nan 8.300 nan 0.000 0.489 148 N N -0.235 118.530 118.700 0.108 0.000 2.244 148 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 148 N C 1.987 177.511 175.510 0.024 0.000 1.016 148 N CA 1.190 54.270 53.050 0.050 0.000 0.866 148 N CB -0.553 37.944 38.487 0.017 0.000 0.980 148 N HN 0.101 nan 8.380 nan 0.000 0.430 149 S N 0.353 116.054 115.700 0.001 0.000 2.382 149 S HA -0.041 4.428 4.470 -0.002 0.000 0.228 149 S C 1.764 176.370 174.600 0.010 0.000 1.027 149 S CA 1.076 59.272 58.200 -0.007 0.000 0.991 149 S CB -0.136 63.047 63.200 -0.028 0.000 0.823 149 S HN 0.505 nan 8.310 nan 0.000 0.469 150 A N 0.107 122.943 122.820 0.027 0.000 2.238 150 A HA 0.483 4.802 4.320 -0.002 0.000 0.208 150 A C 1.454 179.065 177.584 0.045 0.000 1.177 150 A CA 0.708 52.771 52.037 0.043 0.000 0.804 150 A CB -0.709 18.335 19.000 0.073 0.000 0.823 150 A HN 0.893 nan 8.150 nan 0.000 0.482 151 G N -1.422 107.403 108.800 0.041 0.000 2.182 151 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.248 151 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.248 151 G C -0.170 174.750 174.900 0.033 0.000 1.042 151 G CA 0.314 45.432 45.100 0.030 0.000 0.775 151 G HN 0.309 nan 8.290 nan 0.000 0.501 155 V N 2.209 122.012 119.914 -0.184 0.000 2.495 155 V HA 0.754 4.873 4.120 -0.002 0.000 0.298 155 V C -0.765 175.103 176.094 -0.375 0.000 1.031 155 V CA -0.463 61.674 62.300 -0.272 0.000 0.871 155 V CB 1.504 33.240 31.823 -0.145 0.000 0.988 155 V HN 0.573 nan 8.190 nan 0.000 0.432 156 R N 3.585 123.698 120.500 -0.645 0.000 2.902 156 R HA 0.668 5.007 4.340 -0.002 0.000 0.258 156 R C -0.986 175.012 176.300 -0.503 0.000 1.071 156 R CA -0.744 54.873 56.100 -0.805 0.000 1.024 156 R CB 2.358 31.574 30.300 -1.807 0.000 1.184 156 R HN 0.853 nan 8.270 nan 0.000 0.492 157 E N 0.935 121.000 120.200 -0.224 0.000 2.222 157 E HA 0.267 4.616 4.350 -0.002 0.000 0.267 157 E C -1.376 175.429 176.600 0.341 0.000 0.884 157 E CA -0.660 55.759 56.400 0.032 0.000 0.764 157 E CB 1.831 31.523 29.700 -0.014 0.000 1.169 157 E HN 0.412 nan 8.360 nan 0.000 0.413 158 Y N 0.411 120.865 120.300 0.257 0.000 2.446 158 Y HA 0.767 5.316 4.550 -0.002 0.000 0.338 158 Y C -0.051 175.951 175.900 0.170 0.000 1.055 158 Y CA -1.448 56.783 58.100 0.218 0.000 1.101 158 Y CB 0.727 39.270 38.460 0.137 0.000 1.221 158 Y HN 0.498 nan 8.280 nan 0.000 0.460 159 A N 2.349 125.357 122.820 0.313 0.000 2.429 159 A HA 0.333 4.652 4.320 -0.002 0.000 0.242 159 A C -0.505 177.287 177.584 0.347 0.000 1.088 159 A CA 0.683 52.861 52.037 0.235 0.000 0.784 159 A CB -0.079 19.014 19.000 0.156 0.000 1.038 159 A HN 1.119 nan 8.150 nan 0.000 0.501 160 Y N -1.525 118.841 120.300 0.109 0.000 3.004 160 Y HA 0.156 4.705 4.550 -0.001 0.000 0.236 160 Y C -0.461 175.505 175.900 0.109 0.000 1.097 160 Y CA 0.157 58.314 58.100 0.095 0.000 1.351 160 Y CB 0.020 38.471 38.460 -0.014 0.000 1.406 160 Y HN 0.694 nan 8.280 nan 0.000 0.460 161 Y N 2.859 123.225 120.300 0.111 0.000 2.342 161 Y HA 0.497 5.046 4.550 -0.001 0.000 0.334 161 Y C -0.806 175.104 175.900 0.017 0.000 1.067 161 Y CA -1.243 56.883 58.100 0.045 0.000 1.128 161 Y CB 1.018 39.584 38.460 0.177 0.000 1.200 161 Y HN 0.103 nan 8.280 nan 0.000 0.464 162 D N 4.803 124.833 120.400 -0.618 0.000 2.456 162 D HA 0.304 4.943 4.640 -0.002 0.000 0.219 162 D C 0.613 176.287 176.300 -1.043 0.000 1.126 162 D CA 0.239 53.872 54.000 -0.611 0.000 0.890 162 D CB 1.083 41.660 40.800 -0.372 0.000 1.025 162 D HN 0.787 nan 8.370 nan 0.000 0.511 163 A N 3.808 126.103 122.820 -0.875 0.000 2.125 163 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 163 A C 1.806 179.033 177.584 -0.595 0.000 1.156 163 A CA 1.177 52.817 52.037 -0.662 0.000 0.671 163 A CB -0.121 18.750 19.000 -0.214 0.000 0.794 163 A HN 0.632 nan 8.150 nan 0.000 0.459 164 E N -0.524 119.357 120.200 -0.531 0.000 2.042 164 E HA -0.090 4.259 4.350 -0.002 0.000 0.189 164 E C 1.234 177.459 176.600 -0.625 0.000 0.974 164 E CA 1.190 57.312 56.400 -0.462 0.000 0.806 164 E CB -0.104 29.430 29.700 -0.277 0.000 0.769 164 E HN 0.645 nan 8.360 nan 0.000 0.451 165 N N -0.479 117.897 118.700 -0.540 0.000 2.325 165 N HA 0.041 4.780 4.740 -0.002 0.000 0.182 165 N C -0.863 174.441 175.510 -0.342 0.000 1.088 165 N CA 0.200 53.017 53.050 -0.388 0.000 0.879 165 N CB 0.286 38.647 38.487 -0.210 0.000 0.983 165 N HN 0.164 nan 8.380 nan 0.000 0.471 166 H N -1.094 117.792 119.070 -0.307 0.000 2.827 166 H HA -0.151 4.404 4.556 -0.002 0.000 0.330 166 H C -0.296 175.029 175.328 -0.005 0.000 1.236 166 H CA 0.736 56.669 56.048 -0.191 0.000 1.165 166 H CB -1.991 27.439 29.762 -0.554 0.000 1.532 166 H HN 0.404 nan 8.280 nan 0.000 0.434 167 T N -2.893 111.667 114.554 0.011 0.000 2.618 167 T HA 0.472 4.821 4.350 -0.002 0.000 0.293 167 T C -0.514 174.158 174.700 -0.047 0.000 1.093 167 T CA -1.268 60.848 62.100 0.027 0.000 1.061 167 T CB 1.778 70.630 68.868 -0.027 0.000 1.498 167 T HN 0.181 nan 8.240 nan 0.000 0.494 168 L N 2.001 123.145 121.223 -0.132 0.000 2.268 168 L HA 0.350 4.689 4.340 -0.002 0.000 0.289 168 L C -0.569 176.197 176.870 -0.172 0.000 1.064 168 L CA -0.198 54.463 54.840 -0.297 0.000 0.824 168 L CB 0.476 42.324 42.059 -0.352 0.000 1.202 168 L HN 0.769 nan 8.230 nan 0.000 0.433 169 D N 4.224 124.531 120.400 -0.155 0.000 2.455 169 D HA -0.078 4.561 4.640 -0.002 0.000 0.234 169 D C 0.948 177.259 176.300 0.017 0.000 1.224 169 D CA -0.013 53.949 54.000 -0.063 0.000 0.999 169 D CB 0.236 40.993 40.800 -0.071 0.000 1.072 169 D HN 0.455 nan 8.370 nan 0.000 0.514 170 F N 2.389 122.261 119.950 -0.130 0.000 2.202 170 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 170 F C 1.661 177.436 175.800 -0.042 0.000 1.082 170 F CA 1.227 59.169 58.000 -0.096 0.000 1.313 170 F CB 0.251 39.198 39.000 -0.088 0.000 1.024 170 F HN 0.322 nan 8.300 nan 0.000 0.495 171 D N 0.112 120.512 120.400 0.000 0.000 2.077 171 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 171 D C 2.405 178.658 176.300 -0.078 0.000 0.986 171 D CA 1.604 55.562 54.000 -0.070 0.000 0.829 171 D CB -0.788 40.001 40.800 -0.020 0.000 0.983 171 D HN 0.312 nan 8.370 nan 0.000 0.453 172 A N 1.369 124.168 122.820 -0.035 0.000 1.978 172 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 172 A C 2.078 179.664 177.584 0.003 0.000 1.170 172 A CA 1.024 53.056 52.037 -0.010 0.000 0.636 172 A CB -0.593 18.413 19.000 0.010 0.000 0.810 172 A HN 0.225 nan 8.150 nan 0.000 0.448 173 L N 0.540 121.757 121.223 -0.010 0.000 1.948 173 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 173 L C 2.223 179.037 176.870 -0.094 0.000 1.074 173 L CA 2.022 56.878 54.840 0.026 0.000 0.753 173 L CB -1.199 40.879 42.059 0.032 0.000 0.888 173 L HN 0.442 nan 8.230 nan 0.000 0.432 174 I N 0.568 120.996 120.570 -0.238 0.000 2.248 174 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 174 I C 2.006 178.058 176.117 -0.109 0.000 1.107 174 I CA 1.406 62.580 61.300 -0.211 0.000 1.373 174 I CB -0.845 36.965 38.000 -0.317 0.000 1.055 174 I HN 0.439 nan 8.210 nan 0.000 0.418 175 N N 0.851 119.498 118.700 -0.088 0.000 2.331 175 N HA -0.096 4.643 4.740 -0.002 0.000 0.180 175 N C 1.926 177.412 175.510 -0.040 0.000 1.019 175 N CA 1.538 54.558 53.050 -0.052 0.000 0.881 175 N CB -0.169 38.297 38.487 -0.035 0.000 0.972 175 N HN 0.425 nan 8.380 nan 0.000 0.435 176 S N -0.203 115.478 115.700 -0.033 0.000 2.501 176 S HA 0.151 4.620 4.470 -0.002 0.000 0.220 176 S C 1.639 176.131 174.600 -0.180 0.000 0.997 176 S CA 0.027 58.215 58.200 -0.019 0.000 0.919 176 S CB -0.134 63.125 63.200 0.098 0.000 0.778 176 S HN 0.170 nan 8.310 nan 0.000 0.523 177 L N 1.617 122.704 121.223 -0.225 0.000 2.612 177 L HA 0.255 4.594 4.340 -0.002 0.000 0.230 177 L C 1.566 178.314 176.870 -0.204 0.000 1.140 177 L CA 0.141 54.720 54.840 -0.435 0.000 0.896 177 L CB -0.457 41.320 42.059 -0.469 0.000 1.065 177 L HN 0.448 nan 8.230 nan 0.000 0.447 178 N N 0.127 118.758 118.700 -0.115 0.000 2.424 178 N HA -0.145 4.594 4.740 -0.002 0.000 0.178 178 N C 1.502 176.973 175.510 -0.064 0.000 1.060 178 N CA 0.281 53.318 53.050 -0.021 0.000 0.901 178 N CB 0.449 38.929 38.487 -0.012 0.000 0.979 178 N HN 0.372 nan 8.380 nan 0.000 0.451 179 E N 1.497 121.595 120.200 -0.170 0.000 2.347 179 E HA 0.043 4.392 4.350 -0.002 0.000 0.196 179 E C 0.229 176.750 176.600 -0.131 0.000 1.008 179 E CA -0.018 56.325 56.400 -0.095 0.000 0.852 179 E CB 0.136 29.844 29.700 0.013 0.000 0.783 179 E HN 0.170 nan 8.360 nan 0.000 0.505 180 A N 1.217 123.763 122.820 -0.457 0.000 2.450 180 A HA 0.175 4.494 4.320 -0.002 0.000 0.255 180 A C -0.252 177.375 177.584 0.073 0.000 1.096 180 A CA -0.323 51.473 52.037 -0.400 0.000 0.778 180 A CB 0.372 18.721 19.000 -1.085 0.000 1.031 180 A HN 0.329 nan 8.150 nan 0.000 0.494 181 Q N 0.869 120.771 119.800 0.169 0.000 2.212 181 Q HA 0.571 4.910 4.340 -0.002 0.000 0.238 181 Q C 0.216 176.355 176.000 0.232 0.000 0.955 181 Q CA -0.623 55.288 55.803 0.180 0.000 0.906 181 Q CB 1.284 30.113 28.738 0.151 0.000 1.215 181 Q HN 0.879 nan 8.270 nan 0.000 0.478 182 A N 0.292 123.208 122.820 0.160 0.000 2.511 182 A HA 0.424 4.743 4.320 -0.002 0.000 0.242 182 A C 1.073 178.755 177.584 0.163 0.000 1.069 182 A CA 0.804 52.931 52.037 0.150 0.000 0.763 182 A CB -0.727 18.316 19.000 0.072 0.000 1.001 182 A HN 0.977 nan 8.150 nan 0.000 0.498 183 G N 1.907 110.824 108.800 0.195 0.000 2.194 183 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.236 183 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.236 183 G C -0.044 174.964 174.900 0.181 0.000 0.987 183 G CA 0.279 45.480 45.100 0.168 0.000 0.635 183 G HN 0.809 nan 8.290 nan 0.000 0.520 184 D N 0.147 120.684 120.400 0.227 0.000 2.313 184 D HA 0.521 5.160 4.640 -0.002 0.000 0.247 184 D C 0.582 176.989 176.300 0.178 0.000 1.094 184 D CA -0.099 54.030 54.000 0.215 0.000 0.925 184 D CB 1.741 42.709 40.800 0.279 0.000 1.188 184 D HN 0.124 nan 8.370 nan 0.000 0.430 185 V N 2.168 122.154 119.914 0.119 0.000 2.439 185 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 185 V C 0.123 176.194 176.094 -0.039 0.000 1.039 185 V CA -0.601 61.727 62.300 0.047 0.000 0.913 185 V CB 1.696 33.507 31.823 -0.021 0.000 0.983 185 V HN 0.220 nan 8.190 nan 0.000 0.460 186 V N 6.304 126.134 119.914 -0.140 0.000 2.448 186 V HA 0.439 4.558 4.120 -0.002 0.000 0.295 186 V C -0.259 175.519 176.094 -0.527 0.000 1.025 186 V CA -0.539 61.523 62.300 -0.398 0.000 0.859 186 V CB 1.736 33.123 31.823 -0.726 0.000 0.988 186 V HN 0.705 nan 8.190 nan 0.000 0.431 187 L N 5.600 126.533 121.223 -0.484 0.000 2.275 187 L HA 0.645 4.984 4.340 -0.002 0.000 0.288 187 L C -1.311 175.263 176.870 -0.493 0.000 1.046 187 L CA -0.021 54.561 54.840 -0.431 0.000 0.805 187 L CB 0.684 42.532 42.059 -0.351 0.000 1.193 187 L HN 0.497 nan 8.230 nan 0.000 0.426 188 F N 2.215 122.039 119.950 -0.211 0.000 2.520 188 F HA 0.392 4.918 4.527 -0.002 0.000 0.322 188 F C -0.143 175.644 175.800 -0.021 0.000 1.103 188 F CA -0.742 57.174 58.000 -0.140 0.000 0.926 188 F CB 1.234 39.859 39.000 -0.624 0.000 1.154 188 F HN 0.392 nan 8.300 nan 0.000 0.453 189 H N 1.078 120.313 119.070 0.275 0.000 2.742 189 H HA 0.288 4.843 4.556 -0.002 0.000 0.302 189 H C 1.174 176.724 175.328 0.370 0.000 1.069 189 H CA 0.014 56.231 56.048 0.282 0.000 1.446 189 H CB 1.179 31.092 29.762 0.252 0.000 1.462 189 H HN 0.814 nan 8.280 nan 0.000 0.499 190 G N 2.111 111.119 108.800 0.346 0.000 2.422 190 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.218 190 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.218 190 G C 0.189 175.215 174.900 0.209 0.000 1.146 190 G CA 1.044 46.160 45.100 0.027 0.000 0.769 190 G HN 0.807 nan 8.290 nan 0.000 0.547 191 C N -4.567 114.974 119.300 0.403 0.000 3.284 191 C HA 0.520 4.979 4.460 -0.002 0.000 0.338 191 C C 0.276 175.506 174.990 0.398 0.000 1.237 191 C CA -0.945 58.328 59.018 0.426 0.000 1.276 191 C CB 0.667 28.659 27.740 0.420 0.000 1.601 191 C HN 0.934 nan 8.230 nan 0.000 0.494 192 C N 2.968 122.440 119.300 0.286 0.000 4.234 192 C HA -0.125 4.334 4.460 -0.002 0.000 0.308 192 C C 0.563 175.628 174.990 0.125 0.000 1.286 192 C CA 1.085 60.174 59.018 0.119 0.000 2.102 192 C CB -3.403 24.278 27.740 -0.098 0.000 1.311 192 C HN 1.300 nan 8.230 nan 0.000 0.689 193 H N 1.736 120.880 119.070 0.123 0.000 3.195 193 H HA -0.016 4.539 4.556 -0.001 0.000 0.302 193 H C 0.519 175.835 175.328 -0.020 0.000 0.950 193 H CA 1.436 57.482 56.048 -0.004 0.000 1.398 193 H CB 0.511 30.195 29.762 -0.130 0.000 1.377 193 H HN 0.702 nan 8.280 nan 0.000 0.572 194 N N 6.640 125.095 118.700 -0.409 0.000 2.408 194 N HA 0.148 4.887 4.740 -0.002 0.000 0.280 194 N C -2.109 173.134 175.510 -0.444 0.000 1.002 194 N CA -2.186 50.738 53.050 -0.210 0.000 0.907 194 N CB 1.623 40.116 38.487 0.010 0.000 1.161 194 N HN 0.416 nan 8.380 nan 0.000 0.488 195 P HA 0.108 nan 4.420 nan 0.000 0.267 195 P C 0.758 177.802 177.300 -0.427 0.000 1.289 195 P CA 0.300 63.190 63.100 -0.350 0.000 0.866 195 P CB 0.205 31.673 31.700 -0.386 0.000 1.309 196 T N -4.516 109.880 114.554 -0.264 0.000 3.014 196 T HA 0.176 4.525 4.350 -0.002 0.000 0.263 196 T C 1.717 176.386 174.700 -0.052 0.000 1.078 196 T CA 1.207 63.100 62.100 -0.344 0.000 1.135 196 T CB -1.182 67.521 68.868 -0.276 0.000 0.895 196 T HN 0.171 nan 8.240 nan 0.000 0.480 197 G N 1.400 110.245 108.800 0.076 0.000 2.162 197 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 197 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 197 G C 0.044 175.028 174.900 0.141 0.000 0.976 197 G CA 0.251 45.406 45.100 0.092 0.000 0.655 197 G HN 0.682 nan 8.290 nan 0.000 0.533 198 I N 1.940 122.615 120.570 0.174 0.000 2.312 198 I HA 0.374 4.544 4.170 -0.002 0.000 0.290 198 I C -0.709 175.540 176.117 0.220 0.000 1.008 198 I CA -0.704 60.697 61.300 0.168 0.000 1.226 198 I CB 1.063 39.145 38.000 0.137 0.000 1.371 198 I HN -0.060 nan 8.210 nan 0.000 0.468 199 D N 7.495 127.996 120.400 0.169 0.000 2.340 199 D HA 0.470 5.109 4.640 -0.002 0.000 0.240 199 D C -2.303 173.982 176.300 -0.025 0.000 1.001 199 D CA -1.380 52.727 54.000 0.179 0.000 0.888 199 D CB 1.597 42.560 40.800 0.272 0.000 1.310 199 D HN 0.154 nan 8.370 nan 0.000 0.474 200 P HA 0.139 nan 4.420 nan 0.000 0.273 200 P C 0.029 177.124 177.300 -0.341 0.000 1.250 200 P CA -0.185 62.587 63.100 -0.547 0.000 0.793 200 P CB 0.456 31.421 31.700 -1.225 0.000 1.011 201 T N -1.695 112.685 114.554 -0.290 0.000 2.862 201 T HA 0.191 4.540 4.350 -0.002 0.000 0.276 201 T C 1.129 175.856 174.700 0.045 0.000 0.974 201 T CA -0.805 61.251 62.100 -0.074 0.000 0.966 201 T CB 0.288 69.096 68.868 -0.100 0.000 1.072 201 T HN 0.193 nan 8.240 nan 0.000 0.538 202 L N 0.316 121.634 121.223 0.159 0.000 2.042 202 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 202 L C 2.430 179.395 176.870 0.158 0.000 1.076 202 L CA 2.006 56.991 54.840 0.241 0.000 0.749 202 L CB -0.862 41.292 42.059 0.159 0.000 0.893 202 L HN 0.827 nan 8.230 nan 0.000 0.432 203 E N -0.652 119.576 120.200 0.046 0.000 2.150 203 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 203 E C 2.067 178.651 176.600 -0.027 0.000 0.985 203 E CA 0.989 57.397 56.400 0.014 0.000 0.814 203 E CB -0.021 29.667 29.700 -0.020 0.000 0.752 203 E HN 0.639 nan 8.360 nan 0.000 0.466 204 Q N -0.574 119.116 119.800 -0.184 0.000 2.230 204 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 204 Q C 1.607 177.592 176.000 -0.025 0.000 0.963 204 Q CA 0.927 56.489 55.803 -0.403 0.000 0.866 204 Q CB -0.025 28.129 28.738 -0.973 0.000 0.931 204 Q HN 0.403 nan 8.270 nan 0.000 0.452 205 W N 0.752 122.090 121.300 0.063 0.000 2.409 205 W HA -0.136 4.523 4.660 -0.002 0.000 0.299 205 W C 2.240 178.847 176.519 0.147 0.000 1.203 205 W CA 0.500 57.963 57.345 0.196 0.000 1.298 205 W CB 0.218 29.799 29.460 0.202 0.000 1.127 205 W HN 0.182 nan 8.180 nan 0.000 0.528 206 Q N -0.634 119.350 119.800 0.307 0.000 2.167 206 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 206 Q C 2.004 178.055 176.000 0.085 0.000 0.970 206 Q CA 1.992 57.879 55.803 0.140 0.000 0.855 206 Q CB -0.247 28.552 28.738 0.102 0.000 0.911 206 Q HN 0.145 nan 8.270 nan 0.000 0.438 207 T N 0.592 115.235 114.554 0.149 0.000 2.812 207 T HA -0.052 4.297 4.350 -0.002 0.000 0.264 207 T C 1.670 176.460 174.700 0.150 0.000 1.042 207 T CA 0.733 62.930 62.100 0.161 0.000 1.140 207 T CB -0.061 68.983 68.868 0.293 0.000 0.870 207 T HN 0.189 nan 8.240 nan 0.000 0.445 208 L N 0.685 122.055 121.223 0.245 0.000 2.201 208 L HA 0.010 4.349 4.340 -0.002 0.000 0.212 208 L C 2.926 179.771 176.870 -0.042 0.000 1.105 208 L CA 0.776 55.770 54.840 0.256 0.000 0.775 208 L CB -0.578 41.762 42.059 0.468 0.000 0.913 208 L HN 0.232 nan 8.230 nan 0.000 0.440 209 A N -0.250 122.337 122.820 -0.389 0.000 1.855 209 A HA -0.249 4.070 4.320 -0.002 0.000 0.215 209 A C 2.222 179.650 177.584 -0.261 0.000 1.191 209 A CA 1.512 53.113 52.037 -0.728 0.000 0.613 209 A CB -0.495 18.147 19.000 -0.596 0.000 0.829 209 A HN 0.379 nan 8.150 nan 0.000 0.442 210 Q N -1.153 118.548 119.800 -0.166 0.000 2.096 210 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 210 Q C 2.040 177.935 176.000 -0.176 0.000 0.982 210 Q CA 1.602 57.321 55.803 -0.141 0.000 0.850 210 Q CB -0.296 28.389 28.738 -0.088 0.000 0.901 210 Q HN 0.570 nan 8.270 nan 0.000 0.422 211 L N -0.200 120.928 121.223 -0.158 0.000 2.141 211 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 211 L C 2.208 178.757 176.870 -0.534 0.000 1.094 211 L CA 1.563 56.238 54.840 -0.274 0.000 0.763 211 L CB -0.589 41.371 42.059 -0.165 0.000 0.908 211 L HN 0.075 nan 8.230 nan 0.000 0.437 212 S N -1.162 114.369 115.700 -0.283 0.000 2.356 212 S HA -0.152 4.317 4.470 -0.002 0.000 0.223 212 S C 2.043 176.523 174.600 -0.200 0.000 1.032 212 S CA 1.657 59.795 58.200 -0.103 0.000 1.005 212 S CB -0.492 63.021 63.200 0.522 0.000 0.867 212 S HN 0.480 nan 8.310 nan 0.000 0.449 213 V N 0.031 119.783 119.914 -0.269 0.000 2.453 213 V HA -0.004 4.115 4.120 -0.002 0.000 0.247 213 V C 2.265 178.191 176.094 -0.280 0.000 1.048 213 V CA 2.051 64.148 62.300 -0.339 0.000 1.049 213 V CB -1.037 30.536 31.823 -0.417 0.000 0.672 213 V HN 0.535 nan 8.190 nan 0.000 0.457 214 E N 0.914 120.933 120.200 -0.301 0.000 2.085 214 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 214 E C 2.097 178.516 176.600 -0.303 0.000 0.994 214 E CA 1.868 58.109 56.400 -0.265 0.000 0.801 214 E CB -0.009 29.541 29.700 -0.250 0.000 0.743 214 E HN 0.603 nan 8.360 nan 0.000 0.453 215 K N -1.058 119.042 120.400 -0.500 0.000 2.365 215 K HA 0.063 4.382 4.320 -0.002 0.000 0.197 215 K C 0.670 177.048 176.600 -0.370 0.000 1.042 215 K CA 0.733 56.689 56.287 -0.553 0.000 0.987 215 K CB 0.491 32.331 32.500 -1.100 0.000 0.779 215 K HN 0.304 nan 8.250 nan 0.000 0.484 216 G N 0.508 109.140 108.800 -0.280 0.000 2.204 216 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.244 216 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.244 216 G C -0.674 174.321 174.900 0.158 0.000 1.062 216 G CA -0.326 44.751 45.100 -0.039 0.000 0.798 216 G HN 0.038 nan 8.290 nan 0.000 0.496 217 W N -1.019 120.355 121.300 0.124 0.000 2.303 217 W HA 0.711 5.370 4.660 -0.002 0.000 0.334 217 W C 0.188 176.844 176.519 0.228 0.000 1.197 217 W CA -1.761 55.675 57.345 0.151 0.000 1.262 217 W CB 0.871 30.426 29.460 0.158 0.000 1.153 217 W HN 0.209 nan 8.180 nan 0.000 0.596 218 L N 5.563 127.040 121.223 0.423 0.000 2.262 218 L HA 0.465 4.804 4.340 -0.002 0.000 0.288 218 L C -2.358 174.695 176.870 0.305 0.000 1.035 218 L CA -2.264 52.780 54.840 0.340 0.000 0.820 218 L CB 0.641 42.851 42.059 0.251 0.000 1.204 218 L HN -0.002 nan 8.230 nan 0.000 0.424 219 P HA 0.225 nan 4.420 nan 0.000 0.276 219 P C -1.168 176.286 177.300 0.255 0.000 1.235 219 P CA -0.051 63.253 63.100 0.340 0.000 0.772 219 P CB 0.784 32.726 31.700 0.404 0.000 0.871 220 L N 4.761 126.063 121.223 0.132 0.000 2.372 220 L HA 0.494 4.833 4.340 -0.002 0.000 0.273 220 L C -1.208 175.731 176.870 0.115 0.000 0.989 220 L CA -0.831 54.103 54.840 0.158 0.000 0.841 220 L CB 0.413 42.524 42.059 0.086 0.000 1.225 220 L HN 0.185 nan 8.230 nan 0.000 0.414 221 F N 2.668 122.664 119.950 0.075 0.000 2.385 221 F HA 0.328 4.854 4.527 -0.002 0.000 0.336 221 F C 0.424 176.272 175.800 0.079 0.000 1.100 221 F CA -0.201 57.825 58.000 0.044 0.000 1.116 221 F CB 1.196 40.139 39.000 -0.096 0.000 1.166 221 F HN 0.385 nan 8.300 nan 0.000 0.511 222 D N 2.970 123.507 120.400 0.229 0.000 2.440 222 D HA 0.191 4.830 4.640 -0.002 0.000 0.239 222 D C -1.607 174.853 176.300 0.267 0.000 1.084 222 D CA -0.255 53.856 54.000 0.184 0.000 0.843 222 D CB 0.470 41.323 40.800 0.088 0.000 1.097 222 D HN 0.170 nan 8.370 nan 0.000 0.531 223 F N 3.530 123.509 119.950 0.049 0.000 2.451 223 F HA 0.524 5.050 4.527 -0.001 0.000 0.367 223 F C 0.331 176.082 175.800 -0.083 0.000 1.100 223 F CA -1.340 56.679 58.000 0.032 0.000 1.171 223 F CB 0.916 39.907 39.000 -0.015 0.000 1.405 223 F HN 0.477 nan 8.300 nan 0.000 0.482 224 A N 3.483 126.356 122.820 0.089 0.000 2.390 224 A HA 0.183 4.502 4.320 -0.002 0.000 0.232 224 A C -0.143 177.125 177.584 -0.526 0.000 1.233 224 A CA 0.334 52.169 52.037 -0.336 0.000 0.907 224 A CB -0.225 18.422 19.000 -0.589 0.000 0.967 224 A HN 0.552 nan 8.150 nan 0.000 0.512 225 Y N -0.430 119.932 120.300 0.104 0.000 2.768 225 Y HA 0.272 4.821 4.550 -0.001 0.000 0.249 225 Y C 0.549 176.611 175.900 0.270 0.000 1.146 225 Y CA -0.845 57.386 58.100 0.218 0.000 1.171 225 Y CB -0.046 38.512 38.460 0.164 0.000 1.249 225 Y HN 0.388 nan 8.280 nan 0.000 0.567 226 Q N 1.053 120.885 119.800 0.053 0.000 2.262 226 Q HA 0.282 4.621 4.340 -0.002 0.000 0.298 226 Q C 1.195 177.195 176.000 -0.001 0.000 1.083 226 Q CA 1.755 57.515 55.803 -0.072 0.000 0.962 226 Q CB 0.045 28.444 28.738 -0.565 0.000 1.104 226 Q HN 0.760 nan 8.270 nan 0.000 0.376 227 G N 3.203 112.009 108.800 0.011 0.000 2.184 227 G HA2 -0.246 3.714 3.960 -0.002 0.000 0.206 227 G HA3 -0.246 3.714 3.960 -0.002 0.000 0.206 227 G C 0.092 174.820 174.900 -0.286 0.000 0.995 227 G CA 0.035 45.020 45.100 -0.192 0.000 0.651 227 G HN 0.642 nan 8.290 nan 0.000 0.511 228 F N 0.951 120.919 119.950 0.029 0.000 2.731 228 F HA 0.594 5.120 4.527 -0.002 0.000 0.298 228 F C 2.407 178.223 175.800 0.027 0.000 1.106 228 F CA 1.255 59.270 58.000 0.026 0.000 1.329 228 F CB 0.323 39.373 39.000 0.084 0.000 1.100 228 F HN 0.325 nan 8.300 nan 0.000 0.592 229 A N 0.096 123.047 122.820 0.219 0.000 1.896 229 A HA 0.167 4.486 4.320 -0.002 0.000 0.213 229 A C 2.012 179.656 177.584 0.100 0.000 1.306 229 A CA 0.898 53.032 52.037 0.160 0.000 0.626 229 A CB -0.115 18.997 19.000 0.187 0.000 0.994 229 A HN 0.216 nan 8.150 nan 0.000 0.475 230 R N -2.524 118.025 120.500 0.082 0.000 2.350 230 R HA 0.400 4.739 4.340 -0.002 0.000 0.199 230 R C 0.563 176.859 176.300 -0.006 0.000 0.876 230 R CA 0.754 56.878 56.100 0.039 0.000 1.062 230 R CB 1.317 31.651 30.300 0.056 0.000 1.263 230 R HN 0.667 nan 8.270 nan 0.000 0.641 234 E N 0.675 120.877 120.200 0.003 0.000 2.086 234 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 234 E C 1.545 178.171 176.600 0.045 0.000 0.975 234 E CA 1.151 57.566 56.400 0.025 0.000 0.813 234 E CB 0.407 30.114 29.700 0.012 0.000 0.768 234 E HN 0.438 nan 8.360 nan 0.000 0.457 235 E N 1.315 121.539 120.200 0.041 0.000 2.085 235 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 235 E C 1.469 178.125 176.600 0.093 0.000 0.994 235 E CA 1.185 57.620 56.400 0.059 0.000 0.801 235 E CB -0.133 29.599 29.700 0.053 0.000 0.743 235 E HN 0.135 nan 8.360 nan 0.000 0.453 236 D N -0.545 119.930 120.400 0.126 0.000 2.384 236 D HA -0.077 4.562 4.640 -0.002 0.000 0.222 236 D C 0.878 177.316 176.300 0.229 0.000 0.976 236 D CA 0.994 55.120 54.000 0.211 0.000 0.915 236 D CB 0.043 41.004 40.800 0.267 0.000 0.896 236 D HN 0.232 nan 8.370 nan 0.000 0.523 237 A N -0.063 122.843 122.820 0.145 0.000 2.431 237 A HA 0.108 4.427 4.320 -0.002 0.000 0.239 237 A C 1.620 179.137 177.584 -0.112 0.000 1.230 237 A CA -0.246 51.822 52.037 0.051 0.000 0.928 237 A CB 0.127 19.221 19.000 0.157 0.000 1.006 237 A HN 0.064 nan 8.150 nan 0.000 0.520 238 E N 0.304 120.463 120.200 -0.068 0.000 2.160 238 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 238 E C 1.928 178.404 176.600 -0.207 0.000 0.991 238 E CA 1.153 57.511 56.400 -0.071 0.000 0.810 238 E CB -0.284 29.425 29.700 0.016 0.000 0.742 238 E HN 0.525 nan 8.360 nan 0.000 0.466 239 G N 1.782 110.282 108.800 -0.501 0.000 2.433 239 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 239 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 239 G C 1.583 176.000 174.900 -0.805 0.000 1.186 239 G CA 0.876 45.302 45.100 -1.122 0.000 0.779 239 G HN 0.218 nan 8.290 nan 0.000 0.543 240 L N 0.611 121.248 121.223 -0.977 0.000 1.989 240 L HA 0.060 4.399 4.340 -0.002 0.000 0.211 240 L C 2.730 179.325 176.870 -0.457 0.000 1.071 240 L CA 2.016 56.135 54.840 -1.202 0.000 0.749 240 L CB -0.813 40.544 42.059 -1.172 0.000 0.890 240 L HN 0.114 nan 8.230 nan 0.000 0.431 241 R N -0.116 120.242 120.500 -0.235 0.000 2.159 241 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 241 R C 2.289 178.589 176.300 -0.000 0.000 1.131 241 R CA 1.326 57.407 56.100 -0.031 0.000 0.982 241 R CB -0.678 29.625 30.300 0.004 0.000 0.868 241 R HN 0.638 nan 8.270 nan 0.000 0.453 242 A N -0.395 122.426 122.820 0.001 0.000 1.968 242 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 242 A C 1.685 179.354 177.584 0.141 0.000 1.169 242 A CA 0.985 53.069 52.037 0.079 0.000 0.638 242 A CB -0.388 18.685 19.000 0.123 0.000 0.812 242 A HN 0.213 nan 8.150 nan 0.000 0.446 243 F N 0.045 119.964 119.950 -0.050 0.000 2.206 243 F HA 0.060 4.586 4.527 -0.001 0.000 0.298 243 F C 2.699 178.540 175.800 0.069 0.000 1.090 243 F CA 0.636 58.665 58.000 0.047 0.000 1.323 243 F CB -0.535 38.462 39.000 -0.004 0.000 1.028 243 F HN 0.237 nan 8.300 nan 0.000 0.492 244 A N -0.298 122.610 122.820 0.146 0.000 2.070 244 A HA 0.031 4.350 4.320 -0.002 0.000 0.220 244 A C 2.319 179.908 177.584 0.007 0.000 1.159 244 A CA 1.443 53.497 52.037 0.028 0.000 0.656 244 A CB -1.047 17.887 19.000 -0.110 0.000 0.800 244 A HN 0.279 nan 8.150 nan 0.000 0.453 245 A N -1.034 121.807 122.820 0.036 0.000 1.970 245 A HA 0.133 4.452 4.320 -0.002 0.000 0.216 245 A C 2.108 179.707 177.584 0.024 0.000 1.170 245 A CA 1.415 53.458 52.037 0.010 0.000 0.645 245 A CB -0.294 18.712 19.000 0.010 0.000 0.816 245 A HN 0.494 nan 8.150 nan 0.000 0.447 246 M N -1.388 118.257 119.600 0.076 0.000 2.534 246 M HA 0.134 4.613 4.480 -0.002 0.000 0.263 246 M C 0.103 176.410 176.300 0.012 0.000 1.152 246 M CA 0.239 55.559 55.300 0.032 0.000 1.145 246 M CB 0.132 32.722 32.600 -0.017 0.000 1.333 246 M HN 0.374 nan 8.290 nan 0.000 0.477 247 H N -0.084 119.004 119.070 0.030 0.000 2.495 247 H HA 0.231 4.786 4.556 -0.002 0.000 0.350 247 H C 0.674 176.023 175.328 0.035 0.000 1.202 247 H CA -0.108 55.977 56.048 0.062 0.000 1.322 247 H CB 0.916 30.770 29.762 0.153 0.000 1.544 247 H HN -0.220 nan 8.280 nan 0.000 0.565 248 K N 0.693 121.186 120.400 0.155 0.000 2.168 248 K HA 0.119 4.438 4.320 -0.002 0.000 0.201 248 K C -0.158 176.519 176.600 0.129 0.000 1.049 248 K CA 0.796 57.139 56.287 0.093 0.000 0.974 248 K CB 0.429 32.968 32.500 0.064 0.000 0.792 248 K HN 0.678 nan 8.250 nan 0.000 0.463 249 E N 0.279 120.601 120.200 0.203 0.000 2.244 249 E HA 0.580 4.929 4.350 -0.002 0.000 0.266 249 E C -1.072 175.676 176.600 0.248 0.000 0.914 249 E CA -0.804 55.721 56.400 0.208 0.000 0.794 249 E CB 2.198 32.022 29.700 0.207 0.000 1.210 249 E HN -0.114 nan 8.360 nan 0.000 0.414 250 L N 1.526 122.877 121.223 0.213 0.000 2.789 250 L HA 0.466 4.805 4.340 -0.002 0.000 0.258 250 L C -2.163 174.841 176.870 0.223 0.000 0.966 250 L CA -0.229 54.747 54.840 0.226 0.000 0.916 250 L CB 1.640 43.816 42.059 0.195 0.000 1.475 250 L HN 0.606 nan 8.230 nan 0.000 0.418 251 I N 3.307 124.026 120.570 0.247 0.000 2.582 251 I HA 0.665 4.834 4.170 -0.002 0.000 0.292 251 I C -1.187 175.079 176.117 0.248 0.000 1.066 251 I CA -1.027 60.409 61.300 0.227 0.000 1.053 251 I CB 2.197 40.337 38.000 0.234 0.000 1.241 251 I HN 0.240 nan 8.210 nan 0.000 0.421 252 V N 4.365 124.402 119.914 0.206 0.000 2.483 252 V HA 0.627 4.746 4.120 -0.002 0.000 0.297 252 V C -0.097 176.092 176.094 0.158 0.000 1.027 252 V CA -0.583 61.833 62.300 0.193 0.000 0.855 252 V CB 1.697 33.584 31.823 0.106 0.000 0.995 252 V HN 0.819 nan 8.190 nan 0.000 0.424 253 A N 3.840 126.767 122.820 0.177 0.000 2.267 253 A HA 0.825 5.144 4.320 -0.002 0.000 0.315 253 A C 0.208 177.847 177.584 0.092 0.000 1.297 253 A CA -0.323 51.794 52.037 0.132 0.000 0.865 253 A CB 0.740 19.833 19.000 0.155 0.000 1.165 253 A HN 1.008 nan 8.150 nan 0.000 0.513 254 S N 1.430 117.134 115.700 0.006 0.000 2.607 254 S HA 0.865 5.334 4.470 -0.002 0.000 0.303 254 S C -0.171 174.306 174.600 -0.204 0.000 1.086 254 S CA -0.443 57.680 58.200 -0.127 0.000 0.995 254 S CB 1.769 64.806 63.200 -0.272 0.000 1.084 254 S HN 1.323 nan 8.310 nan 0.000 0.507 255 S N 0.065 115.566 115.700 -0.332 0.000 2.549 255 S HA 0.594 5.063 4.470 -0.002 0.000 0.280 255 S C -1.531 172.831 174.600 -0.397 0.000 1.109 255 S CA -0.625 57.409 58.200 -0.276 0.000 0.905 255 S CB 0.867 63.931 63.200 -0.227 0.000 1.081 255 S HN 0.694 nan 8.310 nan 0.000 0.477 256 Y N 2.285 122.547 120.300 -0.063 0.000 2.681 256 Y HA 0.324 4.873 4.550 -0.002 0.000 0.267 256 Y C 2.028 177.902 175.900 -0.043 0.000 1.166 256 Y CA -0.236 57.858 58.100 -0.010 0.000 1.209 256 Y CB 0.310 38.715 38.460 -0.092 0.000 1.161 256 Y HN 0.603 nan 8.280 nan 0.000 0.534 257 S N 0.184 115.862 115.700 -0.037 0.000 2.345 257 S HA -0.155 4.314 4.470 -0.002 0.000 0.220 257 S C 1.874 176.205 174.600 -0.448 0.000 1.031 257 S CA 1.509 59.581 58.200 -0.214 0.000 0.996 257 S CB 0.046 63.158 63.200 -0.147 0.000 0.882 257 S HN 0.309 nan 8.310 nan 0.000 0.445 258 K N 2.182 122.429 120.400 -0.254 0.000 2.007 258 K HA 0.037 4.356 4.320 -0.002 0.000 0.206 258 K C 1.741 178.444 176.600 0.171 0.000 1.047 258 K CA 1.427 57.656 56.287 -0.095 0.000 0.937 258 K CB -0.462 31.958 32.500 -0.132 0.000 0.718 258 K HN 0.637 nan 8.250 nan 0.000 0.438 259 N N -0.907 117.971 118.700 0.297 0.000 2.494 259 N HA -0.074 4.665 4.740 -0.002 0.000 0.182 259 N C 0.738 176.391 175.510 0.237 0.000 1.076 259 N CA 0.569 53.791 53.050 0.285 0.000 0.908 259 N CB 0.030 38.643 38.487 0.211 0.000 0.967 259 N HN 0.052 nan 8.380 nan 0.000 0.449 260 F N 0.270 120.323 119.950 0.173 0.000 2.706 260 F HA 0.376 4.902 4.527 -0.002 0.000 0.313 260 F C 1.306 177.112 175.800 0.011 0.000 1.096 260 F CA -0.169 57.922 58.000 0.152 0.000 1.219 260 F CB 0.819 39.808 39.000 -0.018 0.000 1.051 260 F HN 0.078 nan 8.300 nan 0.000 0.568 261 G N 1.592 110.399 108.800 0.010 0.000 2.366 261 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.299 261 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.299 261 G C 0.150 175.011 174.900 -0.064 0.000 1.020 261 G CA 0.164 45.195 45.100 -0.115 0.000 1.026 261 G HN 0.234 nan 8.290 nan 0.000 0.512 262 L N -0.140 120.974 121.223 -0.182 0.000 3.218 262 L HA 0.444 4.783 4.340 -0.002 0.000 0.279 262 L C 1.746 178.603 176.870 -0.021 0.000 1.287 262 L CA -1.178 53.646 54.840 -0.026 0.000 1.024 262 L CB -0.775 41.276 42.059 -0.014 0.000 1.409 262 L HN 0.379 nan 8.230 nan 0.000 0.580 263 Y N 0.205 120.560 120.300 0.091 0.000 2.062 263 Y HA -0.339 4.210 4.550 -0.002 0.000 0.276 263 Y C 2.079 178.007 175.900 0.046 0.000 1.189 263 Y CA 2.059 60.199 58.100 0.066 0.000 1.130 263 Y CB -0.629 37.874 38.460 0.073 0.000 0.959 263 Y HN 0.574 nan 8.280 nan 0.000 0.499 264 N N -0.344 118.490 118.700 0.222 0.000 2.383 264 N HA -0.062 4.677 4.740 -0.002 0.000 0.192 264 N C 0.504 176.058 175.510 0.073 0.000 1.141 264 N CA 0.569 53.694 53.050 0.125 0.000 0.851 264 N CB -0.301 38.250 38.487 0.106 0.000 0.976 264 N HN 0.380 nan 8.380 nan 0.000 0.465 265 E N 0.755 120.993 120.200 0.064 0.000 2.481 265 E HA 0.095 4.444 4.350 -0.002 0.000 0.198 265 E C -0.360 176.231 176.600 -0.014 0.000 1.027 265 E CA -0.250 56.169 56.400 0.033 0.000 0.900 265 E CB 0.263 29.997 29.700 0.057 0.000 0.993 265 E HN 0.195 nan 8.360 nan 0.000 0.482 266 R N 0.170 120.665 120.500 -0.009 0.000 2.730 266 R HA -0.124 4.215 4.340 -0.002 0.000 0.290 266 R C -0.804 175.452 176.300 -0.073 0.000 0.964 266 R CA 0.281 56.357 56.100 -0.040 0.000 0.782 266 R CB -2.559 27.700 30.300 -0.069 0.000 2.060 266 R HN -0.076 nan 8.270 nan 0.000 0.503 267 V N 0.673 120.563 119.914 -0.038 0.000 2.443 267 V HA 0.877 4.996 4.120 -0.002 0.000 0.293 267 V C 0.904 177.085 176.094 0.145 0.000 1.021 267 V CA -0.015 62.271 62.300 -0.022 0.000 0.848 267 V CB 2.195 33.994 31.823 -0.041 0.000 0.998 267 V HN 0.817 nan 8.190 nan 0.000 0.424 268 G N 2.692 111.595 108.800 0.173 0.000 2.619 268 G HA2 0.954 4.913 3.960 -0.002 0.000 0.305 268 G HA3 0.954 4.913 3.960 -0.002 0.000 0.305 268 G C -1.472 173.593 174.900 0.275 0.000 1.330 268 G CA -0.059 45.158 45.100 0.195 0.000 0.789 268 G HN 1.303 nan 8.290 nan 0.000 0.487 269 A N -1.837 121.094 122.820 0.184 0.000 2.604 269 A HA 0.621 4.940 4.320 -0.002 0.000 0.295 269 A C -1.277 176.390 177.584 0.138 0.000 1.067 269 A CA -0.079 52.091 52.037 0.223 0.000 0.683 269 A CB 1.314 20.491 19.000 0.296 0.000 1.281 269 A HN 2.002 nan 8.150 nan 0.000 0.407 270 C N 2.112 121.507 119.300 0.159 0.000 2.291 270 C HA 0.762 5.221 4.460 -0.002 0.000 0.322 270 C C 0.117 175.189 174.990 0.138 0.000 1.205 270 C CA 0.035 59.139 59.018 0.143 0.000 1.495 270 C CB -0.748 27.085 27.740 0.154 0.000 2.127 270 C HN 0.808 nan 8.230 nan 0.000 0.452 271 T N 6.745 121.361 114.554 0.104 0.000 2.799 271 T HA 0.425 4.774 4.350 -0.002 0.000 0.286 271 T C -0.475 174.284 174.700 0.099 0.000 0.973 271 T CA -0.227 61.922 62.100 0.083 0.000 1.035 271 T CB 0.998 69.906 68.868 0.068 0.000 0.932 271 T HN 0.613 nan 8.240 nan 0.000 0.469 272 L N 4.286 125.536 121.223 0.044 0.000 2.313 272 L HA 0.699 5.038 4.340 -0.002 0.000 0.283 272 L C -0.458 176.437 176.870 0.042 0.000 1.013 272 L CA -0.911 53.952 54.840 0.037 0.000 0.816 272 L CB 1.538 43.578 42.059 -0.032 0.000 1.236 272 L HN 0.483 nan 8.230 nan 0.000 0.419 273 V N 2.521 122.485 119.914 0.084 0.000 2.604 273 V HA 0.963 5.082 4.120 -0.002 0.000 0.305 273 V C -0.475 175.659 176.094 0.065 0.000 1.043 273 V CA -0.201 62.123 62.300 0.041 0.000 0.888 273 V CB 1.644 33.457 31.823 -0.016 0.000 0.995 273 V HN 0.846 nan 8.190 nan 0.000 0.429 274 A N 4.206 127.052 122.820 0.042 0.000 2.437 274 A HA 0.958 5.277 4.320 -0.002 0.000 0.288 274 A C 1.172 178.779 177.584 0.039 0.000 1.201 274 A CA -0.323 51.753 52.037 0.065 0.000 0.795 274 A CB 1.329 20.373 19.000 0.074 0.000 1.359 274 A HN 2.122 nan 8.150 nan 0.000 0.435 275 A N -0.560 122.287 122.820 0.046 0.000 2.125 275 A HA 0.300 4.619 4.320 -0.002 0.000 0.219 275 A C 0.458 178.049 177.584 0.011 0.000 1.156 275 A CA 2.208 54.261 52.037 0.027 0.000 0.671 275 A CB -0.794 18.225 19.000 0.032 0.000 0.794 275 A HN 1.150 nan 8.150 nan 0.000 0.459 276 D N -5.109 115.300 120.400 0.014 0.000 2.769 276 D HA 0.159 4.798 4.640 -0.002 0.000 0.309 276 D C 0.490 176.795 176.300 0.008 0.000 1.315 276 D CA 0.132 54.135 54.000 0.005 0.000 0.780 276 D CB 0.061 40.867 40.800 0.010 0.000 1.312 276 D HN -0.144 nan 8.370 nan 0.000 0.437 277 S N -0.817 114.885 115.700 0.003 0.000 2.374 277 S HA -0.284 4.185 4.470 -0.002 0.000 0.227 277 S C 1.427 176.039 174.600 0.021 0.000 1.037 277 S CA 2.237 60.439 58.200 0.005 0.000 1.024 277 S CB -0.429 62.773 63.200 0.002 0.000 0.861 277 S HN 0.520 nan 8.310 nan 0.000 0.456 278 E N -0.597 119.619 120.200 0.027 0.000 2.106 278 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 278 E C 1.822 178.455 176.600 0.054 0.000 0.984 278 E CA 1.571 57.995 56.400 0.039 0.000 0.806 278 E CB -0.269 29.452 29.700 0.034 0.000 0.750 278 E HN 0.621 nan 8.360 nan 0.000 0.458 279 T N 0.935 115.522 114.554 0.055 0.000 2.812 279 T HA -0.098 4.251 4.350 -0.002 0.000 0.264 279 T C 2.048 176.804 174.700 0.093 0.000 1.042 279 T CA 1.475 63.620 62.100 0.076 0.000 1.140 279 T CB -0.213 68.699 68.868 0.073 0.000 0.870 279 T HN 0.171 nan 8.240 nan 0.000 0.445 280 V N 1.798 121.752 119.914 0.067 0.000 2.295 280 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 280 V C 2.155 178.311 176.094 0.104 0.000 1.049 280 V CA 1.720 64.056 62.300 0.060 0.000 1.024 280 V CB -0.899 30.914 31.823 -0.016 0.000 0.648 280 V HN 0.250 nan 8.190 nan 0.000 0.447 281 D N 0.202 120.655 120.400 0.089 0.000 2.123 281 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 281 D C 2.311 178.705 176.300 0.157 0.000 0.992 281 D CA 1.812 55.890 54.000 0.131 0.000 0.833 281 D CB -0.260 40.592 40.800 0.087 0.000 0.954 281 D HN 0.450 nan 8.370 nan 0.000 0.455 282 R N 0.258 120.835 120.500 0.128 0.000 2.062 282 R HA 0.034 4.373 4.340 -0.002 0.000 0.229 282 R C 2.111 178.512 176.300 0.168 0.000 1.128 282 R CA 1.218 57.393 56.100 0.125 0.000 0.960 282 R CB -0.098 30.263 30.300 0.102 0.000 0.855 282 R HN 0.099 nan 8.270 nan 0.000 0.432 283 A N -0.067 122.874 122.820 0.203 0.000 1.969 283 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 283 A C 1.880 179.628 177.584 0.274 0.000 1.169 283 A CA 0.898 53.111 52.037 0.295 0.000 0.635 283 A CB -0.600 18.584 19.000 0.305 0.000 0.810 283 A HN 0.468 nan 8.150 nan 0.000 0.445 284 F N 1.733 121.696 119.950 0.022 0.000 2.259 284 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 284 F C 2.695 178.496 175.800 0.001 0.000 1.088 284 F CA 1.363 59.336 58.000 -0.046 0.000 1.358 284 F CB -0.323 38.659 39.000 -0.030 0.000 1.040 284 F HN 0.327 nan 8.300 nan 0.000 0.505 285 S N -0.600 115.135 115.700 0.058 0.000 2.383 285 S HA -0.199 4.270 4.470 -0.002 0.000 0.227 285 S C 1.868 176.447 174.600 -0.036 0.000 1.026 285 S CA 0.921 59.094 58.200 -0.046 0.000 0.981 285 S CB -0.587 62.631 63.200 0.030 0.000 0.818 285 S HN 0.440 nan 8.310 nan 0.000 0.472 286 Q N 0.469 120.321 119.800 0.087 0.000 2.230 286 Q HA 0.104 4.443 4.340 -0.002 0.000 0.202 286 Q C 2.071 178.176 176.000 0.175 0.000 0.963 286 Q CA 1.173 57.068 55.803 0.155 0.000 0.866 286 Q CB -0.408 28.488 28.738 0.262 0.000 0.931 286 Q HN 0.733 nan 8.270 nan 0.000 0.452 287 M N 0.222 119.863 119.600 0.068 0.000 2.254 287 M HA -0.122 4.357 4.480 -0.002 0.000 0.265 287 M C 1.658 177.819 176.300 -0.230 0.000 1.066 287 M CA 1.342 56.588 55.300 -0.090 0.000 1.123 287 M CB 0.191 32.575 32.600 -0.360 0.000 1.388 287 M HN -0.050 nan 8.290 nan 0.000 0.425 288 K N -0.092 120.079 120.400 -0.381 0.000 2.167 288 K HA 0.016 4.335 4.320 -0.002 0.000 0.203 288 K C 1.950 178.428 176.600 -0.204 0.000 1.052 288 K CA 1.049 57.117 56.287 -0.366 0.000 0.956 288 K CB -0.133 32.116 32.500 -0.418 0.000 0.735 288 K HN 0.393 nan 8.250 nan 0.000 0.451 289 A N 1.547 124.291 122.820 -0.127 0.000 1.933 289 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 289 A C 2.303 179.843 177.584 -0.074 0.000 1.175 289 A CA 1.875 53.865 52.037 -0.079 0.000 0.628 289 A CB -0.489 18.494 19.000 -0.029 0.000 0.814 289 A HN 0.323 nan 8.150 nan 0.000 0.444 290 A N -0.535 122.258 122.820 -0.045 0.000 2.014 290 A HA 0.090 4.409 4.320 -0.002 0.000 0.218 290 A C 2.051 179.571 177.584 -0.107 0.000 1.163 290 A CA 1.189 53.210 52.037 -0.027 0.000 0.652 290 A CB -0.442 18.600 19.000 0.071 0.000 0.808 290 A HN 0.480 nan 8.150 nan 0.000 0.449 291 I N -1.192 119.266 120.570 -0.187 0.000 2.233 291 I HA -0.178 3.991 4.170 -0.002 0.000 0.243 291 I C 2.599 178.444 176.117 -0.452 0.000 1.093 291 I CA 1.364 62.430 61.300 -0.389 0.000 1.380 291 I CB -0.160 37.622 38.000 -0.363 0.000 1.067 291 I HN 0.257 nan 8.210 nan 0.000 0.413 292 R N 1.615 121.942 120.500 -0.289 0.000 2.117 292 R HA -0.143 4.196 4.340 -0.002 0.000 0.243 292 R C 1.948 178.136 176.300 -0.187 0.000 1.143 292 R CA 1.838 57.799 56.100 -0.232 0.000 0.968 292 R CB -0.448 29.752 30.300 -0.166 0.000 0.863 292 R HN 0.367 nan 8.270 nan 0.000 0.444 293 A N -0.487 122.243 122.820 -0.150 0.000 2.238 293 A HA 0.044 4.363 4.320 -0.002 0.000 0.208 293 A C 1.479 179.009 177.584 -0.090 0.000 1.177 293 A CA 0.727 52.706 52.037 -0.096 0.000 0.804 293 A CB -0.389 18.573 19.000 -0.063 0.000 0.823 293 A HN 0.423 nan 8.150 nan 0.000 0.482 294 N N -0.746 117.861 118.700 -0.154 0.000 2.831 294 N HA 0.045 4.784 4.740 -0.002 0.000 0.233 294 N C 0.940 176.423 175.510 -0.044 0.000 1.031 294 N CA 1.490 54.492 53.050 -0.079 0.000 1.198 294 N CB -0.016 38.442 38.487 -0.048 0.000 1.595 294 N HN 0.420 nan 8.380 nan 0.000 0.588 295 Y N -1.499 118.791 120.300 -0.016 0.000 2.588 295 Y HA 0.592 5.141 4.550 -0.002 0.000 0.247 295 Y C 1.238 177.123 175.900 -0.025 0.000 1.157 295 Y CA 0.307 58.399 58.100 -0.014 0.000 1.215 295 Y CB 0.034 38.489 38.460 -0.007 0.000 1.245 295 Y HN 0.128 nan 8.280 nan 0.000 0.534 296 S N 0.974 116.454 115.700 -0.367 0.000 1.480 296 S HA -0.312 4.157 4.470 -0.002 0.000 0.244 296 S C -0.142 174.323 174.600 -0.225 0.000 0.702 296 S CA 1.957 60.003 58.200 -0.257 0.000 1.288 296 S CB -1.803 61.314 63.200 -0.138 0.000 1.411 296 S HN 1.016 nan 8.310 nan 0.000 0.505 297 N N 1.076 119.764 118.700 -0.019 0.000 2.598 297 N HA 0.678 5.417 4.740 -0.002 0.000 0.263 297 N C -3.305 172.393 175.510 0.313 0.000 1.254 297 N CA -1.199 51.905 53.050 0.091 0.000 0.863 297 N CB 1.620 40.120 38.487 0.021 0.000 1.586 297 N HN 0.301 nan 8.380 nan 0.000 0.491 298 P HA 0.362 nan 4.420 nan 0.000 0.279 298 P C -2.627 174.684 177.300 0.019 0.000 1.252 298 P CA -1.282 61.889 63.100 0.118 0.000 0.811 298 P CB 0.224 31.956 31.700 0.053 0.000 1.035 299 P HA 0.078 nan 4.420 nan 0.000 0.271 299 P C 0.541 177.794 177.300 -0.078 0.000 1.233 299 P CA 0.059 63.130 63.100 -0.049 0.000 0.764 299 P CB 0.576 32.234 31.700 -0.069 0.000 0.825 300 A N 3.622 126.418 122.820 -0.041 0.000 1.898 300 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 300 A C 2.140 179.690 177.584 -0.057 0.000 1.181 300 A CA 1.661 53.662 52.037 -0.060 0.000 0.620 300 A CB -1.617 17.370 19.000 -0.023 0.000 0.819 300 A HN 0.622 nan 8.150 nan 0.000 0.442 301 H N -0.252 118.753 119.070 -0.107 0.000 2.265 301 H HA -0.156 4.400 4.556 -0.001 0.000 0.293 301 H C 2.239 177.487 175.328 -0.134 0.000 1.089 301 H CA 2.505 58.493 56.048 -0.100 0.000 1.244 301 H CB -0.638 29.081 29.762 -0.071 0.000 1.355 301 H HN 0.365 nan 8.280 nan 0.000 0.485 302 G N -0.569 108.160 108.800 -0.119 0.000 2.418 302 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 302 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 302 G C 1.899 176.585 174.900 -0.358 0.000 1.158 302 G CA 1.075 46.032 45.100 -0.239 0.000 0.771 302 G HN 0.637 nan 8.290 nan 0.000 0.545 303 A N 0.576 123.151 122.820 -0.409 0.000 1.933 303 A HA 0.055 4.374 4.320 -0.002 0.000 0.218 303 A C 2.679 180.062 177.584 -0.335 0.000 1.175 303 A CA 2.158 53.839 52.037 -0.595 0.000 0.628 303 A CB -0.503 17.912 19.000 -0.975 0.000 0.814 303 A HN 0.302 nan 8.150 nan 0.000 0.444 304 S N -0.559 114.980 115.700 -0.267 0.000 2.383 304 S HA -0.106 4.363 4.470 -0.002 0.000 0.227 304 S C 1.876 176.347 174.600 -0.216 0.000 1.026 304 S CA 1.272 59.364 58.200 -0.179 0.000 0.981 304 S CB -0.346 62.773 63.200 -0.134 0.000 0.818 304 S HN 0.346 nan 8.310 nan 0.000 0.472 305 V N 1.415 121.135 119.914 -0.322 0.000 2.295 305 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 305 V C 2.290 178.158 176.094 -0.376 0.000 1.049 305 V CA 1.494 63.598 62.300 -0.326 0.000 1.024 305 V CB -0.631 30.968 31.823 -0.373 0.000 0.648 305 V HN 0.338 nan 8.190 nan 0.000 0.447 306 V N 0.144 119.736 119.914 -0.536 0.000 2.307 306 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 306 V C 2.682 178.470 176.094 -0.510 0.000 1.045 306 V CA 1.962 63.753 62.300 -0.849 0.000 1.024 306 V CB -1.143 29.992 31.823 -1.148 0.000 0.651 306 V HN 0.559 nan 8.190 nan 0.000 0.449 307 A N -0.078 122.590 122.820 -0.254 0.000 1.883 307 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 307 A C 2.413 179.893 177.584 -0.172 0.000 1.186 307 A CA 2.667 54.607 52.037 -0.162 0.000 0.624 307 A CB -1.129 17.848 19.000 -0.039 0.000 0.822 307 A HN 0.501 nan 8.150 nan 0.000 0.444 308 T N 0.296 114.751 114.554 -0.165 0.000 2.684 308 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 308 T C 1.822 176.409 174.700 -0.188 0.000 1.036 308 T CA 1.677 63.677 62.100 -0.167 0.000 1.148 308 T CB -0.432 68.351 68.868 -0.140 0.000 0.863 308 T HN 0.407 nan 8.240 nan 0.000 0.436 309 I N 0.601 121.056 120.570 -0.192 0.000 2.113 309 I HA -0.109 4.060 4.170 -0.002 0.000 0.238 309 I C 2.220 178.254 176.117 -0.137 0.000 1.070 309 I CA 1.211 62.425 61.300 -0.144 0.000 1.332 309 I CB -0.346 37.591 38.000 -0.105 0.000 1.044 309 I HN 0.162 nan 8.210 nan 0.000 0.402 310 L N 0.354 121.459 121.223 -0.197 0.000 2.349 310 L HA -0.181 4.158 4.340 -0.002 0.000 0.220 310 L C 2.204 179.016 176.870 -0.097 0.000 1.130 310 L CA 1.371 56.122 54.840 -0.148 0.000 0.791 310 L CB -0.526 41.404 42.059 -0.215 0.000 0.918 310 L HN 0.408 nan 8.230 nan 0.000 0.444 311 S N -2.961 112.673 115.700 -0.110 0.000 2.539 311 S HA 0.123 4.593 4.470 -0.002 0.000 0.221 311 S C 0.518 175.070 174.600 -0.080 0.000 0.987 311 S CA -0.630 57.519 58.200 -0.085 0.000 0.929 311 S CB -0.014 63.134 63.200 -0.086 0.000 0.832 311 S HN 0.334 nan 8.310 nan 0.000 0.492 312 N N 1.830 120.476 118.700 -0.089 0.000 2.407 312 N HA 0.231 4.970 4.740 -0.002 0.000 0.277 312 N C -0.663 174.819 175.510 -0.048 0.000 0.995 312 N CA -0.476 52.522 53.050 -0.086 0.000 0.903 312 N CB 1.705 40.112 38.487 -0.133 0.000 1.218 312 N HN 0.103 nan 8.380 nan 0.000 0.487 313 D N 1.952 122.332 120.400 -0.033 0.000 2.117 313 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 313 D C 1.790 178.084 176.300 -0.010 0.000 0.987 313 D CA 1.008 55.000 54.000 -0.014 0.000 0.829 313 D CB 0.051 40.843 40.800 -0.015 0.000 0.961 313 D HN 0.609 nan 8.370 nan 0.000 0.460 314 A N 1.350 124.157 122.820 -0.022 0.000 1.835 314 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 314 A C 2.453 180.033 177.584 -0.007 0.000 1.199 314 A CA 0.987 53.013 52.037 -0.017 0.000 0.615 314 A CB -0.999 17.985 19.000 -0.026 0.000 0.838 314 A HN 0.173 nan 8.150 nan 0.000 0.444 315 L N -1.122 120.088 121.223 -0.020 0.000 2.127 315 L HA -0.185 4.154 4.340 -0.002 0.000 0.211 315 L C 2.820 179.725 176.870 0.058 0.000 1.089 315 L CA 1.739 56.578 54.840 -0.002 0.000 0.757 315 L CB -0.407 41.623 42.059 -0.049 0.000 0.899 315 L HN 0.476 nan 8.230 nan 0.000 0.434 316 R N -0.020 120.515 120.500 0.059 0.000 2.193 316 R HA -0.072 4.267 4.340 -0.002 0.000 0.213 316 R C 2.217 178.609 176.300 0.152 0.000 1.055 316 R CA 0.952 57.145 56.100 0.156 0.000 0.995 316 R CB -0.013 30.356 30.300 0.115 0.000 0.893 316 R HN 0.318 nan 8.270 nan 0.000 0.459 317 A N 0.645 123.502 122.820 0.062 0.000 1.970 317 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 317 A C 1.969 179.551 177.584 -0.004 0.000 1.170 317 A CA 0.777 52.822 52.037 0.014 0.000 0.645 317 A CB -0.195 18.803 19.000 -0.003 0.000 0.816 317 A HN 0.288 nan 8.150 nan 0.000 0.447 318 I N -2.367 118.218 120.570 0.025 0.000 2.286 318 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 318 I C 2.366 178.491 176.117 0.013 0.000 1.104 318 I CA 1.209 62.515 61.300 0.010 0.000 1.397 318 I CB -0.304 37.711 38.000 0.025 0.000 1.072 318 I HN 0.703 nan 8.210 nan 0.000 0.417 319 W N 2.478 123.697 121.300 -0.136 0.000 2.355 319 W HA -0.196 4.464 4.660 -0.001 0.000 0.309 319 W C 2.319 178.685 176.519 -0.256 0.000 1.206 319 W CA 1.540 58.751 57.345 -0.222 0.000 1.284 319 W CB -0.308 28.988 29.460 -0.273 0.000 1.145 319 W HN 0.054 nan 8.180 nan 0.000 0.502 320 E N -0.258 119.652 120.200 -0.483 0.000 2.118 320 E HA -0.333 4.016 4.350 -0.002 0.000 0.195 320 E C 2.000 178.303 176.600 -0.494 0.000 0.992 320 E CA 1.668 57.658 56.400 -0.683 0.000 0.804 320 E CB -0.357 29.127 29.700 -0.361 0.000 0.741 320 E HN 0.243 nan 8.360 nan 0.000 0.458 321 Q N 1.198 120.817 119.800 -0.302 0.000 2.079 321 Q HA -0.165 4.175 4.340 -0.002 0.000 0.200 321 Q C 1.633 177.473 176.000 -0.265 0.000 0.974 321 Q CA 1.577 57.240 55.803 -0.232 0.000 0.840 321 Q CB -0.004 28.650 28.738 -0.140 0.000 0.898 321 Q HN 0.285 nan 8.270 nan 0.000 0.430 322 E N -0.495 119.538 120.200 -0.278 0.000 2.110 322 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 322 E C 1.834 178.200 176.600 -0.389 0.000 0.988 322 E CA 1.090 57.335 56.400 -0.258 0.000 0.804 322 E CB -0.192 29.401 29.700 -0.179 0.000 0.745 322 E HN 0.271 nan 8.360 nan 0.000 0.458 323 L N 0.907 121.755 121.223 -0.625 0.000 2.093 323 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 323 L C 2.136 178.663 176.870 -0.573 0.000 1.085 323 L CA 1.783 56.184 54.840 -0.732 0.000 0.755 323 L CB -0.556 40.848 42.059 -1.091 0.000 0.904 323 L HN -0.013 nan 8.230 nan 0.000 0.435 324 T N -0.391 113.888 114.554 -0.458 0.000 2.746 324 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 324 T C 1.442 176.007 174.700 -0.225 0.000 1.039 324 T CA 1.524 63.435 62.100 -0.314 0.000 1.142 324 T CB -0.325 68.393 68.868 -0.250 0.000 0.866 324 T HN 0.385 nan 8.240 nan 0.000 0.444 325 D N 0.986 121.264 120.400 -0.202 0.000 2.117 325 D HA -0.017 4.622 4.640 -0.002 0.000 0.197 325 D C 2.098 178.343 176.300 -0.090 0.000 0.987 325 D CA 0.988 54.918 54.000 -0.117 0.000 0.829 325 D CB -0.276 40.469 40.800 -0.092 0.000 0.961 325 D HN 0.391 nan 8.370 nan 0.000 0.460 326 M N -0.029 119.451 119.600 -0.200 0.000 2.077 326 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 326 M C 2.372 178.662 176.300 -0.017 0.000 1.070 326 M CA 1.091 56.265 55.300 -0.209 0.000 1.125 326 M CB -0.243 32.026 32.600 -0.552 0.000 1.339 326 M HN -0.072 nan 8.290 nan 0.000 0.409 327 R N 0.777 121.186 120.500 -0.153 0.000 2.096 327 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 327 R C 1.978 178.288 176.300 0.016 0.000 1.139 327 R CA 2.034 58.106 56.100 -0.047 0.000 0.952 327 R CB -0.274 29.926 30.300 -0.167 0.000 0.854 327 R HN 0.482 nan 8.270 nan 0.000 0.436 328 Q N -0.432 119.354 119.800 -0.024 0.000 2.224 328 Q HA -0.149 4.191 4.340 -0.002 0.000 0.203 328 Q C 2.208 178.229 176.000 0.036 0.000 0.970 328 Q CA 1.358 57.161 55.803 0.001 0.000 0.865 328 Q CB -0.078 28.645 28.738 -0.024 0.000 0.922 328 Q HN 0.318 nan 8.270 nan 0.000 0.445 329 R N 0.757 121.300 120.500 0.072 0.000 2.092 329 R HA -0.113 4.226 4.340 -0.002 0.000 0.231 329 R C 1.943 178.297 176.300 0.089 0.000 1.119 329 R CA 1.084 57.241 56.100 0.095 0.000 0.970 329 R CB -0.118 30.285 30.300 0.172 0.000 0.864 329 R HN 0.245 nan 8.270 nan 0.000 0.440 330 I N 0.902 121.549 120.570 0.128 0.000 2.315 330 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 330 I C 2.176 178.318 176.117 0.042 0.000 1.117 330 I CA 1.336 62.687 61.300 0.085 0.000 1.404 330 I CB -0.230 37.845 38.000 0.125 0.000 1.071 330 I HN 0.305 nan 8.210 nan 0.000 0.419 331 Q N 0.079 119.907 119.800 0.047 0.000 2.364 331 Q HA -0.156 4.183 4.340 -0.002 0.000 0.207 331 Q C 2.178 178.194 176.000 0.025 0.000 0.970 331 Q CA 0.849 56.671 55.803 0.032 0.000 0.888 331 Q CB 0.032 28.788 28.738 0.029 0.000 0.951 331 Q HN 0.320 nan 8.270 nan 0.000 0.469 332 R N 0.042 120.557 120.500 0.026 0.000 2.055 332 R HA 0.026 4.365 4.340 -0.002 0.000 0.226 332 R C 2.114 178.428 176.300 0.022 0.000 1.135 332 R CA 1.173 57.286 56.100 0.021 0.000 0.959 332 R CB -0.179 30.133 30.300 0.020 0.000 0.854 332 R HN 0.175 nan 8.270 nan 0.000 0.431 333 M N 0.638 120.247 119.600 0.014 0.000 2.106 333 M HA -0.174 4.306 4.480 -0.002 0.000 0.259 333 M C 1.946 178.267 176.300 0.034 0.000 1.068 333 M CA 1.736 57.040 55.300 0.006 0.000 1.100 333 M CB -0.889 31.687 32.600 -0.040 0.000 1.351 333 M HN 0.113 nan 8.290 nan 0.000 0.404 334 R N -0.403 120.110 120.500 0.023 0.000 2.096 334 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 334 R C 2.229 178.577 176.300 0.079 0.000 1.127 334 R CA 1.237 57.369 56.100 0.052 0.000 0.968 334 R CB -0.375 29.939 30.300 0.023 0.000 0.861 334 R HN 0.449 nan 8.270 nan 0.000 0.440 335 Q N 0.423 120.252 119.800 0.049 0.000 2.096 335 Q HA -0.049 4.290 4.340 -0.002 0.000 0.197 335 Q C 1.913 177.932 176.000 0.032 0.000 0.964 335 Q CA 0.831 56.654 55.803 0.033 0.000 0.838 335 Q CB 0.023 28.774 28.738 0.021 0.000 0.906 335 Q HN 0.135 nan 8.270 nan 0.000 0.444 336 L N -0.301 120.949 121.223 0.044 0.000 2.275 336 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 336 L C 1.683 178.588 176.870 0.059 0.000 1.119 336 L CA 1.319 56.181 54.840 0.037 0.000 0.790 336 L CB -0.336 41.745 42.059 0.035 0.000 0.919 336 L HN 0.226 nan 8.230 nan 0.000 0.443 337 F N -0.510 119.395 119.950 -0.077 0.000 2.098 337 F HA -0.105 4.421 4.527 -0.001 0.000 0.294 337 F C 2.391 178.116 175.800 -0.125 0.000 1.107 337 F CA 1.840 59.773 58.000 -0.113 0.000 1.234 337 F CB -0.715 38.208 39.000 -0.128 0.000 1.002 337 F HN -0.028 nan 8.300 nan 0.000 0.472 338 V N -0.152 119.684 119.914 -0.130 0.000 2.594 338 V HA -0.244 3.875 4.120 -0.002 0.000 0.253 338 V C 1.699 177.695 176.094 -0.162 0.000 1.069 338 V CA 2.567 64.736 62.300 -0.219 0.000 1.082 338 V CB -1.149 30.621 31.823 -0.088 0.000 0.680 338 V HN 0.491 nan 8.190 nan 0.000 0.469 339 N N 0.199 118.840 118.700 -0.098 0.000 2.171 339 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 339 N C 1.792 177.246 175.510 -0.093 0.000 1.021 339 N CA 1.691 54.699 53.050 -0.070 0.000 0.854 339 N CB -0.220 38.246 38.487 -0.034 0.000 0.994 339 N HN 0.498 nan 8.380 nan 0.000 0.426 340 T N 0.937 115.421 114.554 -0.117 0.000 2.985 340 T HA 0.008 4.357 4.350 -0.002 0.000 0.266 340 T C 1.660 176.250 174.700 -0.184 0.000 1.076 340 T CA 0.336 62.365 62.100 -0.118 0.000 1.135 340 T CB -0.023 68.797 68.868 -0.080 0.000 0.890 340 T HN 0.033 nan 8.240 nan 0.000 0.480 341 L N 1.244 122.276 121.223 -0.319 0.000 2.046 341 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 341 L C 2.481 179.251 176.870 -0.165 0.000 1.077 341 L CA 1.726 56.349 54.840 -0.362 0.000 0.747 341 L CB -1.067 40.607 42.059 -0.641 0.000 0.896 341 L HN 0.118 nan 8.230 nan 0.000 0.432 342 Q N -0.350 119.380 119.800 -0.116 0.000 2.084 342 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 342 Q C 2.202 178.178 176.000 -0.040 0.000 0.978 342 Q CA 1.534 57.309 55.803 -0.047 0.000 0.844 342 Q CB -0.152 28.567 28.738 -0.031 0.000 0.898 342 Q HN 0.536 nan 8.270 nan 0.000 0.426 343 E N -0.346 119.824 120.200 -0.051 0.000 2.150 343 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 343 E C 1.317 177.896 176.600 -0.036 0.000 0.985 343 E CA 0.730 57.108 56.400 -0.036 0.000 0.814 343 E CB 0.063 29.742 29.700 -0.035 0.000 0.752 343 E HN -0.001 nan 8.360 nan 0.000 0.466 344 K N -0.457 119.911 120.400 -0.053 0.000 2.555 344 K HA 0.016 4.335 4.320 -0.002 0.000 0.193 344 K C 0.872 177.453 176.600 -0.031 0.000 1.032 344 K CA 0.705 56.963 56.287 -0.048 0.000 1.004 344 K CB 0.102 32.557 32.500 -0.074 0.000 0.804 344 K HN 0.289 nan 8.250 nan 0.000 0.496 345 G N -0.771 108.016 108.800 -0.022 0.000 2.176 345 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.232 345 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.232 345 G C 0.240 175.147 174.900 0.012 0.000 0.986 345 G CA -0.075 45.023 45.100 -0.003 0.000 0.643 345 G HN 0.506 nan 8.290 nan 0.000 0.522 346 A N 0.255 123.082 122.820 0.010 0.000 2.589 346 A HA 0.236 4.555 4.320 -0.002 0.000 0.265 346 A C 1.421 179.059 177.584 0.090 0.000 0.973 346 A CA 1.660 53.740 52.037 0.071 0.000 0.902 346 A CB -0.227 18.837 19.000 0.106 0.000 0.846 346 A HN 1.073 nan 8.150 nan 0.000 0.489 347 N N 2.255 121.014 118.700 0.099 0.000 2.018 347 N HA -0.146 4.593 4.740 -0.002 0.000 0.196 347 N C 1.024 176.561 175.510 0.044 0.000 1.043 347 N CA 2.041 55.131 53.050 0.067 0.000 0.856 347 N CB -0.044 38.488 38.487 0.074 0.000 1.042 347 N HN 0.789 nan 8.380 nan 0.000 0.423 348 R N -0.128 120.394 120.500 0.036 0.000 2.541 348 R HA 0.165 4.504 4.340 -0.002 0.000 0.254 348 R C -0.836 175.368 176.300 -0.160 0.000 1.130 348 R CA -0.616 55.411 56.100 -0.121 0.000 1.152 348 R CB 0.523 30.624 30.300 -0.331 0.000 1.222 348 R HN 0.256 nan 8.270 nan 0.000 0.579 349 D N 1.103 121.374 120.400 -0.214 0.000 2.359 349 D HA 0.059 4.698 4.640 -0.002 0.000 0.230 349 D C -0.465 175.714 176.300 -0.202 0.000 1.118 349 D CA -0.120 53.820 54.000 -0.101 0.000 0.844 349 D CB 0.512 41.312 40.800 0.001 0.000 1.059 349 D HN 0.355 nan 8.370 nan 0.000 0.493 350 F N 1.798 121.723 119.950 -0.043 0.000 2.639 350 F HA 0.009 4.535 4.527 -0.002 0.000 0.300 350 F C 2.516 178.031 175.800 -0.476 0.000 1.109 350 F CA -0.326 57.496 58.000 -0.296 0.000 1.335 350 F CB 0.312 39.112 39.000 -0.333 0.000 1.014 350 F HN 0.357 nan 8.300 nan 0.000 0.537 351 S N 0.463 116.130 115.700 -0.056 0.000 2.442 351 S HA -0.276 4.193 4.470 -0.002 0.000 0.236 351 S C 1.993 176.565 174.600 -0.047 0.000 1.007 351 S CA 1.193 59.371 58.200 -0.036 0.000 0.965 351 S CB -1.296 61.929 63.200 0.041 0.000 0.773 351 S HN 0.518 nan 8.310 nan 0.000 0.504 352 F N 0.798 120.804 119.950 0.093 0.000 2.408 352 F HA 0.203 4.729 4.527 -0.002 0.000 0.300 352 F C 1.722 177.591 175.800 0.116 0.000 1.090 352 F CA 0.077 58.138 58.000 0.101 0.000 1.427 352 F CB -0.795 38.273 39.000 0.114 0.000 1.070 352 F HN 0.168 nan 8.300 nan 0.000 0.549 353 I N 0.749 120.981 120.570 -0.563 0.000 2.567 353 I HA -0.232 3.937 4.170 -0.002 0.000 0.257 353 I C 2.041 178.140 176.117 -0.031 0.000 1.184 353 I CA 1.130 62.273 61.300 -0.260 0.000 1.451 353 I CB -0.249 37.600 38.000 -0.251 0.000 1.089 353 I HN 0.199 nan 8.210 nan 0.000 0.441 354 I N -0.154 120.407 120.570 -0.015 0.000 3.251 354 I HA -0.140 4.029 4.170 -0.002 0.000 0.277 354 I C 1.818 177.970 176.117 0.058 0.000 1.268 354 I CA 0.697 62.014 61.300 0.028 0.000 1.449 354 I CB -0.182 37.832 38.000 0.022 0.000 1.083 354 I HN 0.071 nan 8.210 nan 0.000 0.464 355 K N 0.521 120.976 120.400 0.091 0.000 2.400 355 K HA 0.072 4.391 4.320 -0.002 0.000 0.194 355 K C 0.388 177.059 176.600 0.117 0.000 1.033 355 K CA 0.306 56.659 56.287 0.109 0.000 1.021 355 K CB 0.161 32.747 32.500 0.143 0.000 0.808 355 K HN 0.366 nan 8.250 nan 0.000 0.505 356 Q N 0.618 120.494 119.800 0.126 0.000 2.227 356 Q HA 0.248 4.587 4.340 -0.002 0.000 0.245 356 Q C -0.902 175.147 176.000 0.082 0.000 0.926 356 Q CA -0.505 55.371 55.803 0.122 0.000 0.895 356 Q CB 1.342 30.175 28.738 0.158 0.000 1.230 356 Q HN 0.115 nan 8.270 nan 0.000 0.450 357 N N -0.260 118.486 118.700 0.077 0.000 2.361 357 N HA 0.702 5.441 4.740 -0.002 0.000 0.302 357 N C -0.431 175.076 175.510 -0.006 0.000 1.074 357 N CA -0.165 52.920 53.050 0.058 0.000 0.850 357 N CB 1.910 40.458 38.487 0.101 0.000 1.228 357 N HN 0.790 nan 8.380 nan 0.000 0.491 358 G N 0.447 109.228 108.800 -0.033 0.000 2.500 358 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.209 358 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.209 358 G C 0.255 174.977 174.900 -0.297 0.000 1.283 358 G CA -0.490 44.496 45.100 -0.189 0.000 0.960 358 G HN 0.477 nan 8.290 nan 0.000 0.528 359 M N -0.329 118.909 119.600 -0.602 0.000 2.514 359 M HA 0.330 4.810 4.480 -0.002 0.000 0.258 359 M C 0.415 176.256 176.300 -0.764 0.000 1.119 359 M CA 0.884 55.770 55.300 -0.690 0.000 1.111 359 M CB 0.083 32.146 32.600 -0.895 0.000 1.390 359 M HN 0.237 nan 8.290 nan 0.000 0.475 360 F N -0.348 119.497 119.950 -0.174 0.000 2.457 360 F HA 0.659 5.185 4.527 -0.002 0.000 0.330 360 F C 0.396 176.140 175.800 -0.095 0.000 1.069 360 F CA -1.447 56.474 58.000 -0.131 0.000 1.009 360 F CB 1.389 40.296 39.000 -0.155 0.000 1.276 360 F HN -0.263 nan 8.300 nan 0.000 0.492 361 S N 0.133 115.947 115.700 0.190 0.000 2.675 361 S HA 0.406 4.875 4.470 -0.002 0.000 0.297 361 S C -1.837 172.912 174.600 0.248 0.000 1.035 361 S CA -0.762 57.520 58.200 0.136 0.000 0.852 361 S CB 0.263 63.546 63.200 0.138 0.000 1.051 361 S HN 0.265 nan 8.310 nan 0.000 0.451 362 F N 3.325 123.354 119.950 0.132 0.000 2.445 362 F HA 0.257 4.783 4.527 -0.002 0.000 0.359 362 F C 1.934 177.899 175.800 0.275 0.000 1.101 362 F CA -0.692 57.385 58.000 0.128 0.000 1.177 362 F CB 1.248 40.269 39.000 0.035 0.000 1.110 362 F HN 0.664 nan 8.300 nan 0.000 0.522 363 S N 1.197 117.163 115.700 0.444 0.000 2.561 363 S HA 0.161 4.630 4.470 -0.002 0.000 0.225 363 S C 1.570 176.479 174.600 0.516 0.000 0.977 363 S CA 0.279 58.764 58.200 0.476 0.000 0.926 363 S CB -0.500 62.897 63.200 0.328 0.000 0.769 363 S HN 1.184 nan 8.310 nan 0.000 0.533 364 G N 0.513 109.521 108.800 0.347 0.000 2.160 364 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 364 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 364 G C -0.227 174.806 174.900 0.221 0.000 1.008 364 G CA 0.264 45.525 45.100 0.269 0.000 0.724 364 G HN 0.460 nan 8.290 nan 0.000 0.514 365 L N 0.437 121.771 121.223 0.184 0.000 2.379 365 L HA 0.691 5.030 4.340 -0.002 0.000 0.269 365 L C 1.170 178.077 176.870 0.062 0.000 1.084 365 L CA -0.135 54.789 54.840 0.140 0.000 0.802 365 L CB 1.349 43.488 42.059 0.133 0.000 1.175 365 L HN 0.111 nan 8.230 nan 0.000 0.448 366 T N 2.240 116.827 114.554 0.055 0.000 2.910 366 T HA 0.078 4.427 4.350 -0.002 0.000 0.293 366 T C 1.221 175.928 174.700 0.011 0.000 1.015 366 T CA -0.374 61.742 62.100 0.025 0.000 1.094 366 T CB 0.725 69.614 68.868 0.034 0.000 0.968 366 T HN 0.533 nan 8.240 nan 0.000 0.521 367 K N 2.264 122.660 120.400 -0.005 0.000 2.074 367 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 367 K C 1.510 178.111 176.600 0.002 0.000 1.048 367 K CA 1.947 58.229 56.287 -0.009 0.000 0.926 367 K CB -0.032 32.460 32.500 -0.013 0.000 0.713 367 K HN 0.556 nan 8.250 nan 0.000 0.444 368 E N 0.520 120.725 120.200 0.009 0.000 2.204 368 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 368 E C 2.125 178.741 176.600 0.027 0.000 0.989 368 E CA 0.943 57.352 56.400 0.015 0.000 0.824 368 E CB 0.021 29.731 29.700 0.017 0.000 0.756 368 E HN 0.405 nan 8.360 nan 0.000 0.477 369 Q N -0.198 119.623 119.800 0.036 0.000 2.123 369 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 369 Q C 2.143 178.172 176.000 0.048 0.000 0.966 369 Q CA 1.034 56.870 55.803 0.054 0.000 0.845 369 Q CB 0.121 28.899 28.738 0.066 0.000 0.907 369 Q HN 0.170 nan 8.270 nan 0.000 0.439 370 V N 1.106 121.037 119.914 0.028 0.000 2.343 370 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 370 V C 2.195 178.282 176.094 -0.011 0.000 1.051 370 V CA 1.228 63.534 62.300 0.009 0.000 1.036 370 V CB -0.416 31.405 31.823 -0.003 0.000 0.654 370 V HN 0.393 nan 8.190 nan 0.000 0.451 371 L N -0.451 120.767 121.223 -0.008 0.000 2.017 371 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 371 L C 2.709 179.578 176.870 -0.002 0.000 1.073 371 L CA 1.875 56.702 54.840 -0.022 0.000 0.745 371 L CB -1.173 40.880 42.059 -0.010 0.000 0.894 371 L HN 0.309 nan 8.230 nan 0.000 0.432 372 R N -0.261 120.262 120.500 0.038 0.000 2.091 372 R HA -0.170 4.170 4.340 -0.002 0.000 0.238 372 R C 2.299 178.699 176.300 0.166 0.000 1.136 372 R CA 1.138 57.288 56.100 0.083 0.000 0.959 372 R CB -0.447 29.924 30.300 0.117 0.000 0.856 372 R HN 0.352 nan 8.270 nan 0.000 0.437 373 L N 0.265 121.585 121.223 0.161 0.000 2.012 373 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 373 L C 2.830 179.793 176.870 0.155 0.000 1.073 373 L CA 1.750 56.721 54.840 0.219 0.000 0.748 373 L CB -0.451 41.650 42.059 0.070 0.000 0.891 373 L HN 0.235 nan 8.230 nan 0.000 0.431 374 R N -0.136 120.335 120.500 -0.047 0.000 2.148 374 R HA -0.116 4.223 4.340 -0.002 0.000 0.223 374 R C 1.824 178.044 176.300 -0.133 0.000 1.088 374 R CA 1.122 57.064 56.100 -0.264 0.000 0.985 374 R CB -0.062 29.894 30.300 -0.575 0.000 0.880 374 R HN 0.410 nan 8.270 nan 0.000 0.451 375 E N 0.774 120.942 120.200 -0.054 0.000 2.030 375 E HA -0.096 4.253 4.350 -0.002 0.000 0.189 375 E C 1.814 178.373 176.600 -0.068 0.000 0.974 375 E CA 0.863 57.238 56.400 -0.043 0.000 0.807 375 E CB 0.032 29.707 29.700 -0.042 0.000 0.771 375 E HN 0.464 nan 8.360 nan 0.000 0.451 376 E N -0.057 120.057 120.200 -0.145 0.000 2.216 376 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 376 E C 0.508 176.738 176.600 -0.617 0.000 0.988 376 E CA 0.663 56.798 56.400 -0.442 0.000 0.834 376 E CB 0.131 29.422 29.700 -0.682 0.000 0.772 376 E HN 0.088 nan 8.360 nan 0.000 0.479 377 F N -0.963 119.006 119.950 0.031 0.000 2.679 377 F HA 0.503 5.029 4.527 -0.002 0.000 0.341 377 F C 1.526 177.385 175.800 0.098 0.000 1.095 377 F CA -0.937 57.096 58.000 0.055 0.000 1.004 377 F CB 0.831 39.859 39.000 0.046 0.000 1.388 377 F HN -0.235 nan 8.300 nan 0.000 0.505 378 G N -0.081 108.931 108.800 0.353 0.000 3.141 378 G HA2 0.262 4.221 3.960 -0.002 0.000 0.218 378 G HA3 0.262 4.221 3.960 -0.002 0.000 0.218 378 G C -0.349 174.845 174.900 0.489 0.000 1.170 378 G CA -0.040 45.295 45.100 0.393 0.000 0.769 378 G HN 0.264 nan 8.290 nan 0.000 0.546 379 V N 1.447 121.551 119.914 0.317 0.000 2.421 379 V HA 0.158 4.277 4.120 -0.002 0.000 0.271 379 V C -0.530 175.642 176.094 0.130 0.000 1.031 379 V CA -0.573 61.861 62.300 0.223 0.000 1.032 379 V CB -0.570 31.311 31.823 0.097 0.000 1.009 379 V HN 0.210 nan 8.190 nan 0.000 0.477 380 Y N 3.421 123.748 120.300 0.045 0.000 2.335 380 Y HA 0.716 5.265 4.550 -0.001 0.000 0.339 380 Y C 0.417 176.297 175.900 -0.034 0.000 0.987 380 Y CA -0.267 57.841 58.100 0.013 0.000 1.140 380 Y CB 1.711 40.145 38.460 -0.043 0.000 1.173 380 Y HN 0.796 nan 8.280 nan 0.000 0.486 381 A N 2.134 124.974 122.820 0.033 0.000 2.569 381 A HA 0.791 5.110 4.320 -0.002 0.000 0.290 381 A C -1.341 176.261 177.584 0.029 0.000 1.136 381 A CA -0.809 51.248 52.037 0.033 0.000 0.710 381 A CB 0.781 19.797 19.000 0.026 0.000 1.303 381 A HN 0.406 nan 8.150 nan 0.000 0.413 382 V N 1.205 121.141 119.914 0.036 0.000 2.811 382 V HA 0.341 4.460 4.120 -0.002 0.000 0.302 382 V C 1.845 177.948 176.094 0.014 0.000 1.063 382 V CA 0.676 62.993 62.300 0.028 0.000 1.088 382 V CB 1.126 32.968 31.823 0.032 0.000 0.982 382 V HN 1.342 nan 8.190 nan 0.000 0.485 383 A N 3.114 125.934 122.820 0.001 0.000 2.024 383 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 383 A C 2.230 179.789 177.584 -0.042 0.000 1.164 383 A CA 1.988 54.016 52.037 -0.016 0.000 0.643 383 A CB -0.638 18.353 19.000 -0.014 0.000 0.806 383 A HN 1.106 nan 8.150 nan 0.000 0.451 384 S N -1.852 113.819 115.700 -0.047 0.000 2.547 384 S HA 0.297 4.766 4.470 -0.002 0.000 0.235 384 S C 1.511 175.958 174.600 -0.255 0.000 0.980 384 S CA 1.133 59.239 58.200 -0.157 0.000 0.941 384 S CB -0.527 62.632 63.200 -0.068 0.000 0.763 384 S HN 1.947 nan 8.310 nan 0.000 0.532 385 G N 1.204 109.962 108.800 -0.070 0.000 2.176 385 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.253 385 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.253 385 G C 0.091 175.073 174.900 0.137 0.000 0.979 385 G CA 0.043 45.141 45.100 -0.004 0.000 0.641 385 G HN 0.695 nan 8.290 nan 0.000 0.530 386 R N 0.449 121.080 120.500 0.219 0.000 2.442 386 R HA 0.478 4.817 4.340 -0.002 0.000 0.291 386 R C 0.538 176.945 176.300 0.178 0.000 1.069 386 R CA 0.500 56.796 56.100 0.327 0.000 1.022 386 R CB 0.602 31.062 30.300 0.268 0.000 0.976 386 R HN 0.709 nan 8.270 nan 0.000 0.443 387 V N 1.149 121.166 119.914 0.172 0.000 2.914 387 V HA 0.451 4.570 4.120 -0.002 0.000 0.314 387 V C -0.663 175.510 176.094 0.133 0.000 1.084 387 V CA -1.149 61.199 62.300 0.080 0.000 0.963 387 V CB 1.956 33.750 31.823 -0.049 0.000 1.025 387 V HN 0.870 nan 8.190 nan 0.000 0.432 388 N N 1.738 120.483 118.700 0.075 0.000 2.457 388 N HA 0.395 5.134 4.740 -0.002 0.000 0.250 388 N C 0.636 176.051 175.510 -0.159 0.000 0.982 388 N CA -0.556 52.499 53.050 0.008 0.000 0.941 388 N CB 1.803 40.315 38.487 0.040 0.000 1.120 388 N HN 0.600 nan 8.380 nan 0.000 0.505 389 V N 3.440 123.222 119.914 -0.219 0.000 2.594 389 V HA -0.204 3.915 4.120 -0.002 0.000 0.253 389 V C 2.154 178.120 176.094 -0.214 0.000 1.069 389 V CA 2.060 64.213 62.300 -0.245 0.000 1.082 389 V CB -0.717 30.978 31.823 -0.213 0.000 0.680 389 V HN 0.857 nan 8.190 nan 0.000 0.469 390 A N 0.331 123.016 122.820 -0.225 0.000 2.172 390 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 390 A C 2.168 179.591 177.584 -0.268 0.000 1.154 390 A CA 1.325 53.205 52.037 -0.262 0.000 0.701 390 A CB -0.599 18.215 19.000 -0.310 0.000 0.789 390 A HN 0.549 nan 8.150 nan 0.000 0.465 391 G N -1.324 107.350 108.800 -0.210 0.000 2.985 391 G HA2 0.316 4.275 3.960 -0.002 0.000 0.209 391 G HA3 0.316 4.275 3.960 -0.002 0.000 0.209 391 G C 0.500 175.310 174.900 -0.151 0.000 1.165 391 G CA -0.284 44.709 45.100 -0.178 0.000 0.776 391 G HN 0.447 nan 8.290 nan 0.000 0.541 392 M N 2.029 121.533 119.600 -0.160 0.000 2.188 392 M HA 0.374 4.853 4.480 -0.002 0.000 0.357 392 M C 0.041 176.287 176.300 -0.091 0.000 1.204 392 M CA -0.216 55.011 55.300 -0.122 0.000 1.095 392 M CB 1.817 34.326 32.600 -0.152 0.000 1.604 392 M HN 0.090 nan 8.290 nan 0.000 0.464 393 T N -0.766 113.753 114.554 -0.057 0.000 2.907 393 T HA 0.524 4.873 4.350 -0.002 0.000 0.292 393 T C -2.140 172.551 174.700 -0.015 0.000 1.043 393 T CA -1.845 60.232 62.100 -0.039 0.000 1.003 393 T CB 1.805 70.652 68.868 -0.035 0.000 1.084 393 T HN 0.418 nan 8.240 nan 0.000 0.483 394 P HA -0.121 nan 4.420 nan 0.000 0.218 394 P C 0.750 178.053 177.300 0.004 0.000 1.146 394 P CA 1.145 64.246 63.100 0.002 0.000 0.813 394 P CB 0.165 31.867 31.700 0.003 0.000 0.778 395 D N 0.480 120.881 120.400 0.002 0.000 2.084 395 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 395 D C 1.507 177.812 176.300 0.009 0.000 0.985 395 D CA 1.441 55.445 54.000 0.006 0.000 0.826 395 D CB -0.443 40.360 40.800 0.005 0.000 0.978 395 D HN 0.342 nan 8.370 nan 0.000 0.456 396 N N 0.565 119.269 118.700 0.007 0.000 2.461 396 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 396 N C 1.573 177.092 175.510 0.015 0.000 1.134 396 N CA 0.199 53.257 53.050 0.013 0.000 0.878 396 N CB -0.299 38.196 38.487 0.013 0.000 0.972 396 N HN 0.023 nan 8.380 nan 0.000 0.456 397 M N 1.084 120.693 119.600 0.016 0.000 2.073 397 M HA -0.070 4.409 4.480 -0.002 0.000 0.258 397 M C 1.998 178.310 176.300 0.020 0.000 1.070 397 M CA 1.864 57.184 55.300 0.033 0.000 1.103 397 M CB -0.742 31.879 32.600 0.034 0.000 1.321 397 M HN 0.295 nan 8.290 nan 0.000 0.405 398 A N 0.479 123.303 122.820 0.006 0.000 1.865 398 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 398 A C -0.249 177.328 177.584 -0.012 0.000 1.191 398 A CA 2.020 54.052 52.037 -0.008 0.000 0.623 398 A CB -2.470 16.529 19.000 -0.003 0.000 0.826 398 A HN 0.529 nan 8.150 nan 0.000 0.444 399 P HA -0.109 nan 4.420 nan 0.000 0.220 399 P C 1.591 178.874 177.300 -0.028 0.000 1.148 399 P CA 1.023 64.125 63.100 0.003 0.000 0.803 399 P CB -0.138 31.582 31.700 0.034 0.000 0.782 400 L N 0.197 121.412 121.223 -0.014 0.000 2.023 400 L HA -0.048 4.291 4.340 -0.002 0.000 0.205 400 L C 2.353 179.187 176.870 -0.059 0.000 1.073 400 L CA 1.900 56.728 54.840 -0.019 0.000 0.745 400 L CB -1.537 40.541 42.059 0.033 0.000 0.900 400 L HN -0.086 nan 8.230 nan 0.000 0.435 401 C N 0.237 119.508 119.300 -0.047 0.000 2.422 401 C HA -0.110 4.349 4.460 -0.002 0.000 0.279 401 C C 2.598 177.493 174.990 -0.158 0.000 1.305 401 C CA 0.931 59.868 59.018 -0.134 0.000 1.757 401 C CB -1.011 26.634 27.740 -0.159 0.000 1.962 401 C HN 0.599 nan 8.230 nan 0.000 0.499 402 E N 0.693 120.814 120.200 -0.131 0.000 2.152 402 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 402 E C 2.344 178.793 176.600 -0.252 0.000 0.983 402 E CA 1.146 57.465 56.400 -0.135 0.000 0.818 402 E CB -0.166 29.491 29.700 -0.070 0.000 0.758 402 E HN 0.694 nan 8.360 nan 0.000 0.467 403 A N 1.588 124.162 122.820 -0.409 0.000 1.897 403 A HA -0.140 4.179 4.320 -0.002 0.000 0.215 403 A C 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